@MOLECULE FDBD01845 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.1018 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0805 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK1 0.0240 4 S 1.5068 -1.6740 1.5288 S.3 1 UNK1 -0.0569 5 S1 0.1099 -3.1626 1.3413 S.O 1 UNK1 0.0854 6 O 0.6080 -3.9336 0.2566 O.2 1 UNK1 -0.2456 7 C3 0.2995 -4.0969 2.8846 C.3 1 UNK1 0.0514 8 C4 -0.6759 -5.2455 2.8995 C.2 1 UNK1 -0.0782 9 C5 -0.2354 -6.4792 2.8865 C.2 1 UNK1 -0.1018 10 H -0.9163 1.8096 0.0205 H 1 UNK1 0.0532 11 H1 0.8709 1.8339 0.0036 H 1 UNK1 0.0532 12 H2 -0.8845 -0.5322 0.0076 H 1 UNK1 0.0575 13 H3 2.1182 -0.0363 -0.1063 H 1 UNK1 0.0428 14 H4 1.3381 -1.4144 -0.8447 H 1 UNK1 0.0428 15 H5 0.1055 -3.4534 3.7172 H 1 UNK1 0.0452 16 H6 1.2979 -4.4759 2.9517 H 1 UNK1 0.0452 17 H7 -1.6909 -5.0602 2.9199 H 1 UNK1 0.0575 18 H8 0.7796 -6.6645 2.8661 H 1 UNK1 0.0532 19 H9 -0.9034 -7.2658 2.8967 H 1 UNK1 0.0532 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBD01846 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5270 0.0104 C.3 1 UNK1 -0.0428 2 C1 1.4207 2.0492 -0.0005 C.3 1 UNK1 -0.0124 3 C2 2.1708 1.4884 1.2098 C.3 1 UNK1 -0.0331 4 N 2.1631 0.0210 1.1552 N.4 1 UNK1 0.2325 5 C3 0.7933 -0.5053 1.2123 C.3 1 UNK1 0.0047 6 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0051 7 C5 0.8332 -2.0117 1.1970 C.ar 1 UNK1 0.0181 8 C6 -0.0323 -2.7451 1.9945 C.ar 1 UNK1 -0.0504 9 C7 0.0400 -4.1287 1.9480 C.ar 1 UNK1 -0.0431 10 C8 0.9659 -4.7270 1.1141 C.ar 1 UNK1 0.0276 11 N1 1.7737 -3.9977 0.3697 N.ar 1 UNK1 -0.2628 12 C9 1.7288 -2.6797 0.3839 C.ar 1 UNK1 0.0360 13 H -0.5186 1.8735 0.8907 H 1 UNK1 0.0269 14 H1 -0.5378 1.8846 -0.8542 H 1 UNK1 0.0269 15 H2 1.4136 3.1181 0.0471 H 1 UNK1 0.0317 16 H3 1.9084 1.7378 -0.9005 H 1 UNK1 0.0317 17 H4 1.6908 1.8141 2.1089 H 1 UNK1 0.0814 18 H5 3.1813 1.8400 1.1967 H 1 UNK1 0.0814 19 H6 2.6931 -0.3442 1.9465 H 1 UNK1 0.2020 20 H7 2.5851 -0.2717 0.2739 H 1 UNK1 0.2020 21 H8 0.3200 -0.1695 2.1112 H 1 UNK1 0.0904 22 H9 0.4670 -0.3504 -0.8974 H 1 UNK1 0.0323 23 H10 -0.9998 -0.3767 0.0492 H 1 UNK1 0.0323 24 H11 -0.7141 -2.2721 2.6081 H 1 UNK1 0.0623 25 H12 -0.5894 -4.7047 2.5286 H 1 UNK1 0.0633 26 H13 1.0256 -5.7565 1.0737 H 1 UNK1 0.0829 27 H14 2.3700 -2.1410 -0.2192 H 1 UNK1 0.0834 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 12 27 1 @MOLECULE FDBD01847 95 102 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7680 2.9908 -3.0088 C.3 1 UNK1 -0.0461 2 C1 -0.3555 1.5897 -3.3797 C.2 1 UNK1 -0.0774 3 C2 -0.9926 0.5469 -2.8526 C.2 1 UNK1 0.0293 4 C3 -2.1265 0.7673 -1.8848 C.3 1 UNK1 -0.0333 5 C4 -0.5903 -0.8194 -3.2143 C.2 1 UNK1 0.3348 6 O 0.3242 -0.9972 -3.9948 O.2 1 UNK1 -0.2453 7 O1 -1.2356 -1.8756 -2.6803 O.3 1 UNK1 -0.4573 8 C5 -0.7847 -3.1959 -3.0828 C.3 1 UNK1 0.1153 9 C6 0.3150 -3.6680 -2.1285 C.3 1 UNK1 0.0234 10 C7 -0.1750 -3.9172 -0.6928 C.3 1 UNK1 0.1246 11 C8 -1.2817 -4.9530 -0.7479 C.3 1 UNK1 0.1334 12 C9 -2.1206 -5.1982 0.5084 C.3 1 UNK1 0.0677 13 O2 -3.5066 -5.3431 0.0687 O.3 1 UNK1 -0.3724 14 C10 -3.5554 -5.2321 -1.3509 C.3 1 UNK1 0.0899 15 C11 -2.3696 -4.3023 -1.6269 C.3 1 UNK1 0.0207 16 C12 -1.9678 -4.1672 -3.0494 C.3 1 UNK1 0.0467 17 C13 -1.6047 -5.4745 -3.7609 C.3 1 UNK1 0.0613 18 O3 -1.8428 -5.2060 -5.1568 O.3 1 UNK1 -0.3391 19 C14 -2.7805 -4.1297 -5.2959 C.3 1 UNK1 0.2720 20 C15 -3.1775 -3.6715 -3.8679 C.3 1 UNK1 0.0462 21 C16 -4.4626 -4.4117 -3.5027 C.3 1 UNK1 0.0395 22 C17 -4.3856 -5.8240 -4.0862 C.3 1 UNK1 -0.0538 23 C18 -4.7459 -4.5465 -1.9981 C.3 1 UNK1 0.0902 24 O4 -4.8894 -3.2497 -1.4153 O.3 1 UNK1 -0.3886 25 C19 -5.6381 -3.6865 -4.1609 C.3 1 UNK1 0.1334 26 C20 -6.9688 -4.4561 -4.3135 C.3 1 UNK1 0.0955 27 C21 -7.9938 -3.3523 -4.6931 C.3 1 UNK1 -0.0149 28 C22 -7.5645 -2.2201 -3.7233 C.3 1 UNK1 0.0316 29 C23 -6.0187 -2.2377 -3.8033 C.3 1 UNK1 0.1055 30 C24 -5.2421 -1.4233 -2.7666 C.3 1 UNK1 -0.0326 31 O5 -5.3952 -2.5836 -5.0395 O.3 1 UNK1 -0.3578 32 C25 -7.9633 -2.6458 -2.3135 C.3 1 UNK1 0.1545 33 C26 -9.4415 -2.9653 -2.2240 C.2 1 UNK1 -0.0121 34 C27 -9.5438 -4.0256 -1.4401 C.2 1 UNK1 0.0870 35 O6 -8.3395 -4.4550 -0.9757 O.2 1 UNK1 -0.4680 36 C28 -7.3395 -4.0093 -1.9387 C.3 1 UNK1 0.2342 37 O7 -7.3558 -4.9539 -3.0305 O.3 1 UNK1 -0.3329 38 O8 -7.5889 -1.6450 -1.3648 O.3 1 UNK1 -0.3778 39 C29 -2.1406 -2.9866 -6.0408 C.2 1 UNK1 0.3675 40 O9 -1.0392 -3.1187 -6.5197 O.2 1 UNK1 -0.2447 41 O10 -2.7944 -1.8216 -6.1723 O.3 1 UNK1 -0.4642 42 C30 -2.1174 -0.7646 -6.9022 C.3 1 UNK1 0.0818 43 O11 -3.9386 -4.5828 -5.9998 O.3 1 UNK1 -0.3560 44 C31 -0.7861 -6.2434 -1.3484 C.2 1 UNK1 0.3193 45 O12 0.3577 -6.3333 -1.7273 O.2 1 UNK1 -0.2500 46 O13 -1.6153 -7.2928 -1.4621 O.3 1 UNK1 -0.4674 47 C32 -1.0698 -8.5033 -2.0499 C.3 1 UNK1 0.0817 48 O14 -0.6861 -2.6813 -0.1273 O.3 1 UNK1 -0.4602 49 C33 0.1897 -1.9027 0.5273 C.2 1 UNK1 0.3042 50 O15 1.3451 -2.2426 0.6245 O.2 1 UNK1 -0.2512 51 C34 -0.2680 -0.6047 1.1409 C.3 1 UNK1 0.0332 52 H -0.1485 3.6936 -3.5257 H 1 UNK1 0.0272 53 H1 -0.6581 3.1273 -1.9532 H 1 UNK1 0.0272 54 H2 -1.7902 3.1463 -3.2841 H 1 UNK1 0.0272 55 H3 0.4210 1.4388 -4.0425 H 1 UNK1 0.0574 56 H4 -2.2755 1.8174 -1.7431 H 1 UNK1 0.0280 57 H5 -1.8885 0.3110 -0.9467 H 1 UNK1 0.0280 58 H6 -3.0206 0.3300 -2.2774 H 1 UNK1 0.0280 59 H7 -0.3914 -3.1597 -4.0773 H 1 UNK1 0.0742 60 H8 1.0800 -2.9205 -2.0990 H 1 UNK1 0.0337 61 H9 0.6721 -4.6045 -2.5031 H 1 UNK1 0.0337 62 H10 0.6299 -4.2658 -0.0800 H 1 UNK1 0.0747 63 H11 -2.0315 -4.3688 1.1785 H 1 UNK1 0.0572 64 H12 -1.7888 -6.0733 1.0270 H 1 UNK1 0.0572 65 H13 -3.5801 -6.2261 -1.7463 H 1 UNK1 0.0625 66 H14 -2.5897 -3.2801 -1.3998 H 1 UNK1 0.0347 67 H15 -2.2257 -6.2759 -3.4190 H 1 UNK1 0.0568 68 H16 -0.5949 -5.7732 -3.5713 H 1 UNK1 0.0568 69 H17 -3.3659 -2.6279 -3.7251 H 1 UNK1 0.0373 70 H18 -3.5685 -6.3506 -3.6390 H 1 UNK1 0.0237 71 H19 -4.2358 -5.7652 -5.1440 H 1 UNK1 0.0237 72 H20 -5.2986 -6.3439 -3.8836 H 1 UNK1 0.0237 73 H21 -5.6437 -5.1090 -1.8482 H 1 UNK1 0.0626 74 H22 -4.0745 -2.7416 -1.5524 H 1 UNK1 0.2099 75 H23 -6.9042 -5.2604 -5.0162 H 1 UNK1 0.0627 76 H24 -8.9997 -3.6681 -4.5107 H 1 UNK1 0.0296 77 H25 -7.9903 -3.0780 -5.7273 H 1 UNK1 0.0296 78 H26 -7.9943 -1.2678 -3.9541 H 1 UNK1 0.0363 79 H27 -5.8591 -1.2574 -1.9083 H 1 UNK1 0.0258 80 H28 -4.9604 -0.4822 -3.1906 H 1 UNK1 0.0258 81 H29 -4.3637 -1.9608 -2.4759 H 1 UNK1 0.0258 82 H30 -10.2139 -2.4574 -2.6828 H 1 UNK1 0.0633 83 H31 -10.4410 -4.4786 -1.2059 H 1 UNK1 0.1022 84 H32 -6.3190 -3.9373 -1.6251 H 1 UNK1 0.1090 85 H33 -6.6398 -1.4619 -1.4455 H 1 UNK1 0.2109 86 H34 -2.7421 0.1035 -6.9341 H 1 UNK1 0.0661 87 H35 -1.9134 -1.0940 -7.8996 H 1 UNK1 0.0661 88 H36 -1.1978 -0.5244 -6.4108 H 1 UNK1 0.0661 89 H37 -4.3448 -5.3180 -5.5147 H 1 UNK1 0.2133 90 H38 -1.8283 -9.2573 -2.0821 H 1 UNK1 0.0661 91 H39 -0.2485 -8.8487 -1.4574 H 1 UNK1 0.0661 92 H40 -0.7306 -8.2959 -3.0433 H 1 UNK1 0.0661 93 H41 -1.3133 -0.4715 0.9553 H 1 UNK1 0.0342 94 H42 0.2776 0.2070 0.7068 H 1 UNK1 0.0342 95 H43 -0.0933 -0.6279 2.1963 H 1 UNK1 0.0342 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 16 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 48 1 13 11 15 1 14 11 12 1 15 11 44 1 16 12 13 1 17 13 14 1 18 14 23 1 19 14 15 1 20 15 16 1 21 16 20 1 22 16 17 1 23 17 18 1 24 18 19 1 25 19 20 1 26 19 39 1 27 19 43 1 28 20 21 1 29 21 22 1 30 21 23 1 31 21 25 1 32 23 24 1 33 25 29 1 34 25 31 1 35 25 26 1 36 26 37 1 37 26 27 1 38 27 28 1 39 28 29 1 40 28 32 1 41 29 30 1 42 29 31 1 43 32 36 1 44 32 33 1 45 32 38 1 46 33 34 2 47 34 35 1 48 35 36 1 49 36 37 1 50 39 40 2 51 39 41 1 52 41 42 1 53 44 45 2 54 44 46 1 55 46 47 1 56 48 49 1 57 49 50 2 58 49 51 1 59 1 52 1 60 1 53 1 61 1 54 1 62 2 55 1 63 4 56 1 64 4 57 1 65 4 58 1 66 8 59 1 67 9 60 1 68 9 61 1 69 10 62 1 70 12 63 1 71 12 64 1 72 14 65 1 73 15 66 1 74 17 67 1 75 17 68 1 76 20 69 1 77 22 70 1 78 22 71 1 79 22 72 1 80 23 73 1 81 24 74 1 82 26 75 1 83 27 76 1 84 27 77 1 85 28 78 1 86 30 79 1 87 30 80 1 88 30 81 1 89 33 82 1 90 34 83 1 91 36 84 1 92 38 85 1 93 42 86 1 94 42 87 1 95 42 88 1 96 43 89 1 97 47 90 1 98 47 91 1 99 47 92 1 100 51 93 1 101 51 94 1 102 51 95 1 @MOLECULE FDBD01848 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0586 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0214 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0586 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 -0.0413 5 C4 0.2213 -0.1507 -2.4872 C.ar 1 UNK1 -0.0579 6 C5 0.8660 -0.5949 -3.6265 C.ar 1 UNK1 -0.0551 7 C6 1.9981 -1.3798 -3.5194 C.ar 1 UNK1 -0.0090 8 C7 2.7004 -1.8638 -4.7618 C.3 1 UNK1 -0.0363 9 C8 2.4877 -1.7217 -2.2675 C.ar 1 UNK1 0.1200 10 C9 1.8422 -1.2694 -1.1255 C.ar 1 UNK1 -0.0165 11 O 3.6010 -2.4935 -2.1595 O.3 1 UNK1 -0.5065 12 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0235 13 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0235 14 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0235 15 H3 0.5197 -0.3586 0.8688 H 1 UNK1 0.0343 16 H4 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0235 17 H5 -1.9341 -0.1885 0.8933 H 1 UNK1 0.0235 18 H6 -1.4189 -1.6035 0.0070 H 1 UNK1 0.0235 19 H7 -0.6243 0.4352 -2.5692 H 1 UNK1 0.0620 20 H8 0.5015 -0.3401 -4.5577 H 1 UNK1 0.0621 21 H9 2.1836 -1.5039 -5.6268 H 1 UNK1 0.0279 22 H10 2.7106 -2.9337 -4.7719 H 1 UNK1 0.0279 23 H11 3.7057 -1.4975 -4.7688 H 1 UNK1 0.0279 24 H12 2.2097 -1.5151 -0.1930 H 1 UNK1 0.0657 25 H13 4.0363 -2.7985 -2.9312 H 1 UNK1 0.2921 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 10 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 7 9 ar 10 9 10 ar 11 9 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBD01849 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.0994 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0763 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK1 -0.0438 4 C3 -1.2926 -0.7753 0.0102 C.3 1 UNK1 -0.0167 5 C4 -1.3730 -1.6587 -1.2366 C.3 1 UNK1 -0.0280 6 C5 -2.5177 -2.6215 -1.1149 C.2 1 UNK1 -0.0845 7 C6 -3.1089 -2.9081 0.0003 C.2 1 UNK1 -0.0765 8 C7 -4.2395 -3.9039 -0.0347 C.3 1 UNK1 -0.0438 9 C8 -2.7383 -2.3107 1.3262 C.3 1 UNK1 -0.0315 10 C9 -1.3494 -1.6742 1.2518 C.3 1 UNK1 -0.0426 11 H 0.8709 1.8339 0.0036 H 1 UNK1 0.0534 12 H1 -0.9163 1.8096 0.0205 H 1 UNK1 0.0534 13 H2 2.1209 -0.0334 -0.0184 H 1 UNK1 0.0274 14 H3 1.3739 -1.3493 -0.8920 H 1 UNK1 0.0274 15 H4 1.3906 -1.3587 0.8552 H 1 UNK1 0.0274 16 H5 -2.1091 -0.0839 0.0217 H 1 UNK1 0.0348 17 H6 -0.4598 -2.2064 -1.3415 H 1 UNK1 0.0313 18 H7 -1.5271 -1.0389 -2.0951 H 1 UNK1 0.0313 19 H8 -2.8545 -3.0839 -1.9739 H 1 UNK1 0.0572 20 H9 -4.3874 -4.2404 -1.0396 H 1 UNK1 0.0274 21 H10 -5.1352 -3.4393 0.3213 H 1 UNK1 0.0274 22 H11 -3.9986 -4.7391 0.5893 H 1 UNK1 0.0274 23 H12 -2.7351 -3.0789 2.0710 H 1 UNK1 0.0310 24 H13 -3.4536 -1.5567 1.5805 H 1 UNK1 0.0310 25 H14 -1.1731 -1.0887 2.1298 H 1 UNK1 0.0274 26 H15 -0.6000 -2.4353 1.1883 H 1 UNK1 0.0274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 10 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBD01850 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5281 0.0104 C.3 1 UNK1 -0.0431 2 C1 1.4255 2.0262 -0.0007 C.3 1 UNK1 -0.0334 3 C2 2.1518 1.6088 1.2715 C.3 1 UNK1 0.0339 4 C3 3.6598 1.7299 1.0549 C.3 1 UNK1 0.0211 5 C4 4.0073 3.1573 0.6311 C.3 1 UNK1 -0.0386 6 C5 5.5254 3.3018 0.5339 C.3 1 UNK1 -0.0120 7 C6 6.1782 3.0105 1.8817 C.3 1 UNK1 -0.0316 8 N 5.2446 2.4105 2.8224 N.4 1 UNK1 0.2379 9 C7 4.5329 3.3718 3.6491 C.3 1 UNK1 -0.0316 10 C8 3.8466 2.6486 4.8124 C.3 1 UNK1 -0.0120 11 C9 2.8677 1.6184 4.2444 C.3 1 UNK1 -0.0388 12 C10 3.6144 0.6360 3.3491 C.3 1 UNK1 0.0183 13 C11 2.6421 -0.3750 2.7480 C.3 1 UNK1 0.0229 14 N1 1.8350 0.2490 1.6844 N.am 1 UNK1 -0.2975 15 C12 0.8475 -0.4845 1.1464 C.2 1 UNK1 0.2158 16 O 0.6386 -1.5903 1.6014 O.2 1 UNK1 -0.2756 17 C13 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0242 18 C14 4.4502 1.3220 2.2843 C.3 1 UNK1 -0.0119 19 H -0.5158 1.8786 0.8907 H 1 UNK1 0.0270 20 H1 -0.5423 1.8949 -0.8476 H 1 UNK1 0.0270 21 H2 1.4277 3.0938 -0.0716 H 1 UNK1 0.0283 22 H3 1.9301 1.5959 -0.8404 H 1 UNK1 0.0283 23 H4 1.8227 2.2625 2.0520 H 1 UNK1 0.0505 24 H5 3.9359 1.0524 0.2741 H 1 UNK1 0.0374 25 H6 3.6286 3.8472 1.3560 H 1 UNK1 0.0272 26 H7 3.5665 3.3649 -0.3215 H 1 UNK1 0.0272 27 H8 5.7654 4.3008 0.2352 H 1 UNK1 0.0317 28 H9 5.8938 2.6022 -0.1870 H 1 UNK1 0.0317 29 H10 6.5423 3.9281 2.2944 H 1 UNK1 0.0814 30 H11 6.9752 2.3154 1.7190 H 1 UNK1 0.0814 31 H12 5.8375 1.9253 3.4958 H 1 UNK1 0.2036 32 H13 3.7952 3.8720 3.0571 H 1 UNK1 0.0814 33 H14 5.2281 4.0861 4.0382 H 1 UNK1 0.0814 34 H15 3.3149 3.3570 5.4127 H 1 UNK1 0.0317 35 H16 4.5794 2.1580 5.4184 H 1 UNK1 0.0317 36 H17 2.1162 2.1205 3.6717 H 1 UNK1 0.0272 37 H18 2.4096 1.0842 5.0504 H 1 UNK1 0.0272 38 H19 4.3131 0.1098 3.9655 H 1 UNK1 0.0371 39 H20 1.9914 -0.7367 3.5166 H 1 UNK1 0.0469 40 H21 3.2024 -1.1830 2.3261 H 1 UNK1 0.0469 41 H22 0.4155 -0.3528 -0.9213 H 1 UNK1 0.0358 42 H23 -0.9941 -0.3811 0.1035 H 1 UNK1 0.0358 43 H24 5.1380 0.5781 1.9401 H 1 UNK1 0.0858 @BOND 1 1 17 1 2 1 2 1 3 2 3 1 4 3 14 1 5 3 4 1 6 4 18 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 18 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 18 1 18 13 14 1 19 14 15 am 20 15 16 2 21 15 17 1 22 1 19 1 23 1 20 1 24 2 21 1 25 2 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 17 41 1 45 17 42 1 46 18 43 1 @MOLECULE FDBD01851 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4648 0.0101 C.3 1 UNK1 -0.0425 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK1 0.2385 3 C1 -1.3720 -0.5558 0.1230 C.3 1 UNK1 -0.0314 4 C2 -1.1684 -1.9979 0.6351 C.3 1 UNK1 -0.0071 5 C3 0.2040 -1.9832 1.3394 C.3 1 UNK1 -0.0005 6 C4 0.7141 -0.5334 1.1936 C.3 1 UNK1 0.0064 7 C5 2.2040 -0.5208 0.9672 C.ar 1 UNK1 0.0182 8 C6 3.0714 -0.2581 2.0168 C.ar 1 UNK1 -0.0504 9 C7 4.4341 -0.2568 1.7620 C.ar 1 UNK1 -0.0431 10 C8 4.8797 -0.5156 0.4794 C.ar 1 UNK1 0.0276 11 N1 4.0256 -0.7610 -0.4947 N.ar 1 UNK1 -0.2628 12 C9 2.7232 -0.7764 -0.2876 C.ar 1 UNK1 0.0360 13 H 0.9820 1.8355 -0.0781 H 1 UNK1 0.0778 14 H1 -0.4468 1.8106 0.9273 H 1 UNK1 0.0778 15 H2 -0.6031 1.8181 -0.8130 H 1 UNK1 0.0778 16 H3 0.4538 -0.2719 -0.8725 H 1 UNK1 0.2037 17 H4 -1.8632 -0.5582 -0.8276 H 1 UNK1 0.0814 18 H5 -1.9863 0.0250 0.7789 H 1 UNK1 0.0814 19 H6 -1.1645 -2.6896 -0.1813 H 1 UNK1 0.0319 20 H7 -1.9541 -2.3046 1.2935 H 1 UNK1 0.0319 21 H8 0.8766 -2.6677 0.8661 H 1 UNK1 0.0325 22 H9 0.1324 -2.2823 2.3642 H 1 UNK1 0.0325 23 H10 0.5314 0.0532 2.0696 H 1 UNK1 0.0904 24 H11 2.7111 -0.0681 2.9650 H 1 UNK1 0.0623 25 H12 5.1073 -0.0650 2.5203 H 1 UNK1 0.0633 26 H13 5.8926 -0.5168 0.2819 H 1 UNK1 0.0829 27 H14 2.0845 -0.9817 -1.0717 H 1 UNK1 0.0834 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 12 27 1 @MOLECULE FDBD01852 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3776 0.0096 C.ar 1 UNK1 -0.0431 2 C1 1.1849 2.0698 0.0019 C.ar 1 UNK1 -0.0504 3 C2 2.3651 1.3426 -0.0133 C.ar 1 UNK1 0.0181 4 C3 2.3054 -0.0383 -0.0202 C.ar 1 UNK1 0.0360 5 N 1.1443 -0.6632 -0.0129 N.ar 1 UNK1 -0.2628 6 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0276 7 C5 3.6964 2.0488 -0.0227 C.3 1 UNK1 0.0048 8 C6 4.2682 2.0722 -1.4559 C.3 1 UNK1 -0.0005 9 C7 5.7864 1.8468 -1.2302 C.3 1 UNK1 -0.0071 10 C8 5.7823 0.8670 -0.0304 C.3 1 UNK1 -0.0329 11 N1 4.6579 1.3179 0.8230 N.4 1 UNK1 0.2325 12 H -0.9136 1.8879 0.0209 H 1 UNK1 0.0633 13 H1 1.2002 3.1017 0.0074 H 1 UNK1 0.0623 14 H2 3.1796 -0.5866 -0.0312 H 1 UNK1 0.0834 15 H3 -0.8880 -0.5263 0.0081 H 1 UNK1 0.0829 16 H4 3.5504 3.0437 0.3430 H 1 UNK1 0.0904 17 H5 4.0854 3.0151 -1.9274 H 1 UNK1 0.0325 18 H6 3.8245 1.3408 -2.0987 H 1 UNK1 0.0325 19 H7 6.2845 2.7616 -0.9853 H 1 UNK1 0.0319 20 H8 6.3039 1.4779 -2.0910 H 1 UNK1 0.0319 21 H9 6.7073 0.9224 0.5046 H 1 UNK1 0.0814 22 H10 5.6707 -0.1509 -0.3407 H 1 UNK1 0.0814 23 H11 4.2005 0.5100 1.2455 H 1 UNK1 0.2020 24 H12 5.0034 1.9250 1.5663 H 1 UNK1 0.2020 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 1 12 1 14 2 13 1 15 4 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 @MOLECULE FDBD01853 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5291 0.0104 C.3 1 UNK1 -0.0431 2 C1 1.4288 2.0195 -0.0007 C.3 1 UNK1 -0.0334 3 C2 2.1392 1.6137 1.2836 C.3 1 UNK1 0.0339 4 C3 3.6539 1.7081 1.0816 C.3 1 UNK1 0.0223 5 C4 4.0170 3.1178 0.6333 C.3 1 UNK1 -0.0386 6 C5 5.5240 3.3189 0.5853 C.3 1 UNK1 -0.0109 7 C6 6.2315 2.7813 1.8171 C.3 1 UNK1 0.0013 8 N 5.3209 2.2784 2.8418 N.4 1 UNK1 0.4029 9 O 6.1530 1.6185 3.8724 O.3 1 UNK1 -0.3396 10 C7 4.6051 3.3685 3.5035 C.3 1 UNK1 0.0013 11 C8 3.8346 2.8161 4.7063 C.3 1 UNK1 -0.0109 12 C9 2.8340 1.7629 4.2275 C.3 1 UNK1 -0.0388 13 C10 3.5404 0.6895 3.4098 C.3 1 UNK1 0.0194 14 C11 2.5336 -0.3152 2.8564 C.3 1 UNK1 0.0229 15 N1 1.7912 0.2715 1.7264 N.am 1 UNK1 -0.2975 16 C12 0.8305 -0.4773 1.1627 C.2 1 UNK1 0.2158 17 O1 0.6281 -1.5879 1.6097 O.2 1 UNK1 -0.2756 18 C13 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0242 19 C14 4.4164 1.2654 2.3090 C.3 1 UNK1 0.0208 20 H -0.5149 1.8810 0.8907 H 1 UNK1 0.0270 21 H1 -0.5438 1.8991 -0.8454 H 1 UNK1 0.0270 22 H2 1.4386 3.0860 -0.0866 H 1 UNK1 0.0283 23 H3 1.9375 1.5778 -0.8320 H 1 UNK1 0.0283 24 H4 1.8163 2.2898 2.0475 H 1 UNK1 0.0505 25 H5 3.9471 1.0289 0.3085 H 1 UNK1 0.0374 26 H6 3.5946 3.8205 1.3208 H 1 UNK1 0.0272 27 H7 3.6278 3.2665 -0.3522 H 1 UNK1 0.0272 28 H8 5.7263 4.3666 0.5054 H 1 UNK1 0.0317 29 H9 5.8936 2.7764 -0.2597 H 1 UNK1 0.0317 30 H10 6.8167 3.5698 2.2422 H 1 UNK1 0.0825 31 H11 6.8320 1.9551 1.4983 H 1 UNK1 0.0825 32 H12 6.6456 0.8862 3.4700 H 1 UNK1 0.2696 33 H13 3.9188 3.8148 2.8145 H 1 UNK1 0.0825 34 H14 5.3058 4.1056 3.8362 H 1 UNK1 0.0825 35 H15 3.3100 3.6129 5.1909 H 1 UNK1 0.0317 36 H16 4.5203 2.3705 5.3964 H 1 UNK1 0.0317 37 H17 2.0893 2.2346 3.6210 H 1 UNK1 0.0272 38 H18 2.3787 1.3047 5.0806 H 1 UNK1 0.0272 39 H19 4.2022 0.1751 4.0749 H 1 UNK1 0.0371 40 H20 1.8443 -0.5856 3.6288 H 1 UNK1 0.0469 41 H21 3.0599 -1.1815 2.5138 H 1 UNK1 0.0469 42 H22 0.4310 -0.3540 -0.9137 H 1 UNK1 0.0358 43 H23 -0.9947 -0.3842 0.0846 H 1 UNK1 0.0358 44 H24 5.0236 0.4636 1.9437 H 1 UNK1 0.0869 @BOND 1 1 18 1 2 1 2 1 3 2 3 1 4 3 15 1 5 3 4 1 6 4 19 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 19 1 12 8 9 1 13 8 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 am 21 16 17 2 22 16 18 1 23 1 20 1 24 1 21 1 25 2 22 1 26 2 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 18 42 1 46 18 43 1 47 19 44 1 @MOLECULE FDBD01854 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0607 1.9660 0.1313 C.3 1 UNK1 -0.0468 2 C1 0.1456 0.4641 0.0409 C.2 1 UNK1 -0.0907 3 C2 0.7395 -0.2166 0.9896 C.2 1 UNK1 -0.0838 4 C3 1.3378 0.5021 2.1713 C.3 1 UNK1 -0.0061 5 C4 0.7652 -0.0630 3.4456 C.2 1 UNK1 0.0013 6 C5 1.3514 -1.0119 4.1614 C.2 1 UNK1 -0.0255 7 C6 2.6656 -1.6621 3.8133 C.3 1 UNK1 -0.0397 8 C7 0.5197 -1.3498 5.3733 C.3 1 UNK1 0.1315 9 C8 -0.7140 -0.4331 5.2959 C.3 1 UNK1 0.0512 10 C9 -0.4945 0.3761 4.0355 C.2 1 UNK1 0.1634 11 O -1.2352 1.2289 3.5926 O.2 1 UNK1 -0.2922 12 O1 1.2701 -1.0830 6.5875 O.3 1 UNK1 -0.4562 13 C10 0.9925 -1.8470 7.6557 C.2 1 UNK1 0.3119 14 O2 0.1504 -2.7100 7.5787 O.2 1 UNK1 -0.2505 15 C11 1.7312 -1.6282 8.9509 C.3 1 UNK1 0.0688 16 C12 1.0057 -1.9917 10.2480 C.3 1 UNK1 -0.0033 17 C13 1.8340 -2.5540 11.3744 C.2 1 UNK1 -0.0809 18 C14 1.2469 -3.0380 12.4408 C.2 1 UNK1 -0.0793 19 C15 -0.2567 -3.0326 12.5411 C.3 1 UNK1 -0.0440 20 C16 2.0752 -3.6002 13.5673 C.3 1 UNK1 -0.0440 21 C17 1.2211 -0.5223 9.8770 C.3 1 UNK1 -0.0144 22 C18 2.2608 0.2636 10.6785 C.3 1 UNK1 -0.0585 23 C19 -0.0002 0.2766 9.4176 C.3 1 UNK1 -0.0585 24 H -0.4547 2.3463 -0.7258 H 1 UNK1 0.0272 25 H1 1.0478 2.3776 0.1657 H 1 UNK1 0.0272 26 H2 -0.4713 2.2404 1.0182 H 1 UNK1 0.0272 27 H3 -0.2641 -0.0281 -0.7683 H 1 UNK1 0.0566 28 H4 0.7976 -1.2451 0.9277 H 1 UNK1 0.0572 29 H5 1.1073 1.5451 2.1085 H 1 UNK1 0.0357 30 H6 2.3997 0.3706 2.1684 H 1 UNK1 0.0357 31 H7 3.0436 -1.2391 2.9060 H 1 UNK1 0.0276 32 H8 2.5196 -2.7140 3.6827 H 1 UNK1 0.0276 33 H9 3.3668 -1.4948 4.6040 H 1 UNK1 0.0276 34 H10 0.2450 -2.3838 5.3915 H 1 UNK1 0.0786 35 H11 -0.7670 0.2055 6.1528 H 1 UNK1 0.0385 36 H12 -1.6325 -0.9816 5.2769 H 1 UNK1 0.0385 37 H13 2.6777 -1.8762 8.5179 H 1 UNK1 0.0425 38 H14 0.1565 -2.5928 10.4979 H 1 UNK1 0.0356 39 H15 2.8637 -2.5578 11.3057 H 1 UNK1 0.0575 40 H16 -0.6717 -2.5989 11.6553 H 1 UNK1 0.0274 41 H17 -0.5553 -2.4583 13.3931 H 1 UNK1 0.0274 42 H18 -0.6108 -4.0368 12.6461 H 1 UNK1 0.0274 43 H19 3.1134 -3.5202 13.3210 H 1 UNK1 0.0274 44 H20 1.8224 -4.6291 13.7168 H 1 UNK1 0.0274 45 H21 1.8779 -3.0505 14.4639 H 1 UNK1 0.0274 46 H22 3.0679 -0.3850 10.9483 H 1 UNK1 0.0235 47 H23 1.8065 0.6553 11.5645 H 1 UNK1 0.0235 48 H24 2.6351 1.0701 10.0831 H 1 UNK1 0.0235 49 H25 -0.6596 -0.3635 8.8696 H 1 UNK1 0.0235 50 H26 0.3167 1.0834 8.7903 H 1 UNK1 0.0235 51 H27 -0.5118 0.6687 10.2717 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 10 1 6 5 6 2 7 6 7 1 8 6 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 2 13 12 13 1 14 13 14 2 15 13 15 1 16 15 21 1 17 15 16 1 18 16 17 1 19 16 21 1 20 17 18 2 21 18 19 1 22 18 20 1 23 21 22 1 24 21 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 @MOLECULE FDBD01855 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0607 1.9660 0.1313 C.3 1 UNK1 -0.0468 2 C1 0.1456 0.4641 0.0409 C.2 1 UNK1 -0.0907 3 C2 0.7395 -0.2166 0.9896 C.2 1 UNK1 -0.0838 4 C3 1.3378 0.5021 2.1713 C.3 1 UNK1 -0.0061 5 C4 0.7652 -0.0630 3.4456 C.2 1 UNK1 0.0013 6 C5 1.3514 -1.0119 4.1614 C.2 1 UNK1 -0.0255 7 C6 2.6656 -1.6621 3.8133 C.3 1 UNK1 -0.0397 8 C7 0.5197 -1.3498 5.3733 C.3 1 UNK1 0.1315 9 C8 -0.7140 -0.4331 5.2959 C.3 1 UNK1 0.0512 10 C9 -0.4945 0.3761 4.0355 C.2 1 UNK1 0.1634 11 O -1.2352 1.2289 3.5926 O.2 1 UNK1 -0.2922 12 O1 1.2701 -1.0830 6.5875 O.3 1 UNK1 -0.4562 13 C10 0.9925 -1.8470 7.6557 C.2 1 UNK1 0.3119 14 O2 0.1504 -2.7100 7.5787 O.2 1 UNK1 -0.2505 15 C11 1.7312 -1.6282 8.9509 C.3 1 UNK1 0.0688 16 C12 1.0057 -1.9917 10.2480 C.3 1 UNK1 -0.0033 17 C13 1.8340 -2.5540 11.3744 C.2 1 UNK1 -0.0809 18 C14 1.2469 -3.0380 12.4408 C.2 1 UNK1 -0.0793 19 C15 -0.2567 -3.0326 12.5411 C.3 1 UNK1 -0.0440 20 C16 2.0752 -3.6002 13.5673 C.3 1 UNK1 -0.0440 21 C17 1.2211 -0.5223 9.8770 C.3 1 UNK1 -0.0144 22 C18 2.2608 0.2636 10.6785 C.3 1 UNK1 -0.0585 23 C19 -0.0002 0.2766 9.4176 C.3 1 UNK1 -0.0585 24 H -0.4547 2.3463 -0.7258 H 1 UNK1 0.0272 25 H1 1.0478 2.3776 0.1657 H 1 UNK1 0.0272 26 H2 -0.4713 2.2404 1.0182 H 1 UNK1 0.0272 27 H3 -0.2641 -0.0281 -0.7683 H 1 UNK1 0.0566 28 H4 0.7976 -1.2451 0.9277 H 1 UNK1 0.0572 29 H5 1.1073 1.5451 2.1085 H 1 UNK1 0.0357 30 H6 2.3997 0.3706 2.1684 H 1 UNK1 0.0357 31 H7 3.0436 -1.2391 2.9060 H 1 UNK1 0.0276 32 H8 2.5196 -2.7140 3.6827 H 1 UNK1 0.0276 33 H9 3.3668 -1.4948 4.6040 H 1 UNK1 0.0276 34 H10 0.2450 -2.3838 5.3915 H 1 UNK1 0.0786 35 H11 -0.7670 0.2055 6.1528 H 1 UNK1 0.0385 36 H12 -1.6325 -0.9816 5.2769 H 1 UNK1 0.0385 37 H13 2.6777 -1.8762 8.5179 H 1 UNK1 0.0425 38 H14 0.1565 -2.5928 10.4979 H 1 UNK1 0.0356 39 H15 2.8637 -2.5578 11.3057 H 1 UNK1 0.0575 40 H16 -0.6717 -2.5989 11.6553 H 1 UNK1 0.0274 41 H17 -0.5553 -2.4583 13.3931 H 1 UNK1 0.0274 42 H18 -0.6108 -4.0368 12.6461 H 1 UNK1 0.0274 43 H19 3.1134 -3.5202 13.3210 H 1 UNK1 0.0274 44 H20 1.8224 -4.6291 13.7168 H 1 UNK1 0.0274 45 H21 1.8779 -3.0505 14.4639 H 1 UNK1 0.0274 46 H22 3.0679 -0.3850 10.9483 H 1 UNK1 0.0235 47 H23 1.8065 0.6553 11.5645 H 1 UNK1 0.0235 48 H24 2.6351 1.0701 10.0831 H 1 UNK1 0.0235 49 H25 -0.6596 -0.3635 8.8696 H 1 UNK1 0.0235 50 H26 0.3167 1.0834 8.7903 H 1 UNK1 0.0235 51 H27 -0.5118 0.6687 10.2717 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 10 1 6 5 6 2 7 6 7 1 8 6 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 2 13 12 13 1 14 13 14 2 15 13 15 1 16 15 21 1 17 15 16 1 18 16 17 1 19 16 21 1 20 17 18 2 21 18 19 1 22 18 20 1 23 21 22 1 24 21 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 @MOLECULE FDBD01856 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6617 0.3481 -8.2484 C.3 1 UNK1 -0.0468 2 C1 -0.3194 0.3946 -6.7816 C.2 1 UNK1 -0.0907 3 C2 -1.2693 0.5433 -5.8917 C.2 1 UNK1 -0.0838 4 C3 -2.7042 0.6678 -6.3350 C.3 1 UNK1 -0.0061 5 C4 -3.5371 -0.3786 -5.6404 C.2 1 UNK1 0.0013 6 C5 -4.2207 -0.1586 -4.5265 C.2 1 UNK1 -0.0255 7 C6 -4.2684 1.1576 -3.7940 C.3 1 UNK1 -0.0397 8 C7 -4.9446 -1.4092 -4.0948 C.3 1 UNK1 0.1315 9 C8 -4.5926 -2.4743 -5.1482 C.3 1 UNK1 0.0512 10 C9 -3.6881 -1.7477 -6.1206 C.2 1 UNK1 0.1634 11 O -3.1759 -2.2201 -7.1138 O.2 1 UNK1 -0.2922 12 O1 -6.3778 -1.1773 -4.0723 O.3 1 UNK1 -0.4562 13 C10 -7.0950 -1.8810 -3.1822 C.2 1 UNK1 0.3119 14 O2 -6.5436 -2.6647 -2.4464 O.2 1 UNK1 -0.2505 15 C11 -8.5881 -1.6935 -3.1008 C.3 1 UNK1 0.0688 16 C12 -9.4239 -2.8805 -2.6178 C.3 1 UNK1 -0.0028 17 C13 -10.6455 -2.5797 -1.7882 C.2 1 UNK1 -0.0699 18 C14 -11.3105 -3.5708 -1.1993 C.2 1 UNK1 0.0299 19 C15 -10.8419 -4.9938 -1.3622 C.3 1 UNK1 -0.0332 20 C16 -12.5016 -3.2774 -0.3903 C.2 1 UNK1 0.3343 21 O3 -12.8795 -2.1298 -0.2590 O.2 1 UNK1 -0.2453 22 O4 -13.1752 -4.2812 0.2061 O.3 1 UNK1 -0.4647 23 C17 -14.3423 -3.9177 0.9897 C.3 1 UNK1 0.0820 24 C18 -9.4532 -2.4732 -4.0931 C.3 1 UNK1 -0.0144 25 C19 -10.7207 -1.7920 -4.6128 C.3 1 UNK1 -0.0585 26 C20 -8.7363 -3.3840 -5.0918 C.3 1 UNK1 -0.0585 27 H 0.2342 0.2229 -8.8199 H 1 UNK1 0.0272 28 H1 -1.1409 1.2618 -8.5320 H 1 UNK1 0.0272 29 H2 -1.3215 -0.4734 -8.4348 H 1 UNK1 0.0272 30 H3 0.6633 0.3093 -6.4781 H 1 UNK1 0.0566 31 H4 -1.0349 0.5752 -4.8872 H 1 UNK1 0.0572 32 H5 -2.7639 0.5261 -7.3939 H 1 UNK1 0.0357 33 H6 -3.0719 1.6408 -6.0840 H 1 UNK1 0.0357 34 H7 -3.6682 1.8761 -4.3121 H 1 UNK1 0.0276 35 H8 -3.8911 1.0272 -2.8013 H 1 UNK1 0.0276 36 H9 -5.2797 1.5040 -3.7485 H 1 UNK1 0.0276 37 H10 -4.6578 -1.7151 -3.1104 H 1 UNK1 0.0786 38 H11 -5.4744 -2.8271 -5.6409 H 1 UNK1 0.0385 39 H12 -4.1263 -3.3369 -4.7199 H 1 UNK1 0.0385 40 H13 -8.4999 -0.6652 -2.8186 H 1 UNK1 0.0425 41 H14 -9.2172 -3.7858 -2.0862 H 1 UNK1 0.0357 42 H15 -10.9664 -1.6052 -1.6767 H 1 UNK1 0.0580 43 H16 -9.9679 -5.0131 -1.9791 H 1 UNK1 0.0280 44 H17 -11.6152 -5.5737 -1.8211 H 1 UNK1 0.0280 45 H18 -10.6099 -5.4050 -0.4020 H 1 UNK1 0.0280 46 H19 -14.7816 -4.8002 1.4057 H 1 UNK1 0.0661 47 H20 -15.0553 -3.4268 0.3608 H 1 UNK1 0.0661 48 H21 -14.0500 -3.2582 1.7800 H 1 UNK1 0.0661 49 H22 -11.1404 -1.1823 -3.8401 H 1 UNK1 0.0235 50 H23 -11.4314 -2.5365 -4.9053 H 1 UNK1 0.0235 51 H24 -10.4768 -1.1808 -5.4565 H 1 UNK1 0.0235 52 H25 -7.8688 -3.8070 -4.6298 H 1 UNK1 0.0235 53 H26 -8.4421 -2.8131 -5.9476 H 1 UNK1 0.0235 54 H27 -9.3967 -4.1689 -5.3965 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 10 1 6 5 6 2 7 6 7 1 8 6 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 2 13 12 13 1 14 13 14 2 15 13 15 1 16 15 24 1 17 15 16 1 18 16 17 1 19 16 24 1 20 17 18 2 21 18 19 1 22 18 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 24 25 1 27 24 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 7 34 1 36 7 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 9 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1 @MOLECULE FDBD01857 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2068 1.8441 -0.3229 C.3 1 UNK1 -0.0618 2 C1 0.2299 0.3490 0.0010 C.3 1 UNK1 -0.0376 3 C2 0.7224 -0.4175 -1.1994 C.2 1 UNK1 -0.0879 4 C3 1.7544 -1.2167 -1.0880 C.2 1 UNK1 -0.0835 5 C4 2.3487 -1.4953 0.2686 C.3 1 UNK1 -0.0061 6 C5 2.3675 -2.9822 0.5129 C.2 1 UNK1 0.0013 7 C6 3.4161 -3.7566 0.2738 C.2 1 UNK1 -0.0255 8 C7 4.7345 -3.2724 -0.2724 C.3 1 UNK1 -0.0397 9 C8 3.1057 -5.1901 0.6253 C.3 1 UNK1 0.1315 10 C9 1.6542 -5.1848 1.1363 C.3 1 UNK1 0.0512 11 C10 1.2357 -3.7328 1.0455 C.2 1 UNK1 0.1634 12 O 0.1537 -3.2776 1.3523 O.2 1 UNK1 -0.2922 13 O1 4.0043 -5.6579 1.6655 O.3 1 UNK1 -0.4562 14 C11 4.3042 -6.9662 1.6687 C.2 1 UNK1 0.3119 15 O2 3.8315 -7.6964 0.8301 O.2 1 UNK1 -0.2505 16 C12 5.2304 -7.5244 2.7182 C.3 1 UNK1 0.0688 17 C13 5.2295 -9.0401 2.9274 C.3 1 UNK1 -0.0033 18 C14 6.5407 -9.6950 3.2777 C.2 1 UNK1 -0.0809 19 C15 6.6345 -11.0014 3.3021 C.2 1 UNK1 -0.0793 20 C16 5.4312 -11.8493 2.9797 C.3 1 UNK1 -0.0440 21 C17 7.9458 -11.6563 3.6525 C.3 1 UNK1 -0.0440 22 C18 4.5953 -8.1221 3.9753 C.3 1 UNK1 -0.0144 23 C19 5.3410 -7.9397 5.2988 C.3 1 UNK1 -0.0585 24 C20 3.0683 -8.1077 4.0705 C.3 1 UNK1 -0.0585 25 H -0.1429 2.3883 0.5294 H 1 UNK1 0.0233 26 H1 -0.4475 2.0195 -1.1511 H 1 UNK1 0.0233 27 H2 1.1947 2.1701 -0.5735 H 1 UNK1 0.0233 28 H3 -0.7580 0.0230 0.2516 H 1 UNK1 0.0305 29 H4 0.8842 0.1736 0.8292 H 1 UNK1 0.0305 30 H5 0.2467 -0.3128 -2.1092 H 1 UNK1 0.0569 31 H6 2.1604 -1.6555 -1.9292 H 1 UNK1 0.0572 32 H7 1.7577 -1.0175 1.0219 H 1 UNK1 0.0357 33 H8 3.3482 -1.1151 0.3051 H 1 UNK1 0.0357 34 H9 4.6871 -2.2158 -0.4342 H 1 UNK1 0.0276 35 H10 4.9396 -3.7663 -1.1992 H 1 UNK1 0.0276 36 H11 5.5129 -3.4913 0.4283 H 1 UNK1 0.0276 37 H12 3.2279 -5.8411 -0.2150 H 1 UNK1 0.0786 38 H13 1.6063 -5.5313 2.1475 H 1 UNK1 0.0385 39 H14 1.0173 -5.8318 0.5701 H 1 UNK1 0.0385 40 H15 5.9819 -6.7871 2.5272 H 1 UNK1 0.0425 41 H16 4.8967 -9.8829 2.3584 H 1 UNK1 0.0356 42 H17 7.3648 -9.1143 3.4984 H 1 UNK1 0.0575 43 H18 4.5979 -11.2160 2.7572 H 1 UNK1 0.0274 44 H19 5.1949 -12.4675 3.8205 H 1 UNK1 0.0274 45 H20 5.6464 -12.4665 2.1325 H 1 UNK1 0.0274 46 H21 8.6795 -10.9027 3.8492 H 1 UNK1 0.0274 47 H22 8.2702 -12.2651 2.8346 H 1 UNK1 0.0274 48 H23 7.8187 -12.2661 4.5225 H 1 UNK1 0.0274 49 H24 6.3957 -7.9652 5.1204 H 1 UNK1 0.0235 50 H25 5.0737 -8.7286 5.9705 H 1 UNK1 0.0235 51 H26 5.0751 -6.9977 5.7311 H 1 UNK1 0.0235 52 H27 2.6489 -8.2422 3.0954 H 1 UNK1 0.0235 53 H28 2.7448 -7.1700 4.4717 H 1 UNK1 0.0235 54 H29 2.7434 -8.9008 4.7110 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 11 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 2 14 13 14 1 15 14 15 2 16 14 16 1 17 16 22 1 18 16 17 1 19 17 18 1 20 17 22 1 21 18 19 2 22 19 20 1 23 19 21 1 24 22 23 1 25 22 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 8 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 24 54 1 @MOLECULE FDBD01858 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1524 1.8395 0.3786 C.3 1 UNK1 -0.0618 2 C1 -0.1164 0.3432 0.2068 C.3 1 UNK1 -0.0376 3 C2 0.6890 -0.4312 1.2181 C.2 1 UNK1 -0.0879 4 C3 0.0893 -1.2565 2.0399 C.2 1 UNK1 -0.0835 5 C4 -1.3782 -1.5547 1.8707 C.3 1 UNK1 -0.0061 6 C5 -1.5761 -3.0424 1.7351 C.2 1 UNK1 0.0013 7 C6 -1.8809 -3.8421 2.7470 C.2 1 UNK1 -0.0255 8 C7 -2.0743 -3.3892 4.1713 C.3 1 UNK1 -0.0397 9 C8 -2.0079 -5.2685 2.2740 C.3 1 UNK1 0.1315 10 C9 -1.7252 -5.2285 0.7618 C.3 1 UNK1 0.0512 11 C10 -1.4600 -3.7662 0.4739 C.2 1 UNK1 0.1634 12 O -1.1922 -3.2851 -0.6072 O.2 1 UNK1 -0.2922 13 O1 -3.3505 -5.7623 2.5226 O.3 1 UNK1 -0.4562 14 C11 -3.4827 -7.0778 2.7544 C.2 1 UNK1 0.3119 15 O2 -2.5089 -7.7930 2.7498 O.2 1 UNK1 -0.2505 16 C12 -4.8459 -7.6627 3.0205 C.3 1 UNK1 0.0688 17 C13 -5.0029 -9.1786 2.8848 C.3 1 UNK1 -0.0028 18 C14 -5.9514 -9.8674 3.8319 C.2 1 UNK1 -0.0699 19 C15 -5.9998 -11.1967 3.8755 C.2 1 UNK1 0.0299 20 C16 -5.1060 -12.0130 2.9778 C.3 1 UNK1 -0.0332 21 C17 -6.9247 -11.8684 4.7989 C.2 1 UNK1 0.3343 22 O3 -7.6455 -11.2100 5.5229 O.2 1 UNK1 -0.2453 23 O4 -6.9737 -13.2147 4.8431 O.3 1 UNK1 -0.4647 24 C18 -7.9107 -13.8099 5.7790 C.3 1 UNK1 0.0820 25 C19 -5.6078 -8.2486 1.8301 C.3 1 UNK1 -0.0144 26 C20 -7.1295 -8.0897 1.8178 C.3 1 UNK1 -0.0585 27 C21 -4.9275 -8.1963 0.4607 C.3 1 UNK1 -0.0585 28 H -0.4194 2.3893 -0.3394 H 1 UNK1 0.0233 29 H1 1.1940 2.0342 0.2297 H 1 UNK1 0.0233 30 H2 -0.1293 2.1415 1.3657 H 1 UNK1 0.0233 31 H3 0.1653 0.0412 -0.7803 H 1 UNK1 0.0305 32 H4 -1.1580 0.1485 0.3557 H 1 UNK1 0.0305 33 H5 1.7130 -0.3113 1.2632 H 1 UNK1 0.0569 34 H6 0.6218 -1.7025 2.8032 H 1 UNK1 0.0572 35 H7 -1.7427 -1.0648 0.9920 H 1 UNK1 0.0357 36 H8 -1.9151 -1.1999 2.7255 H 1 UNK1 0.0357 37 H9 -1.9269 -2.3312 4.2323 H 1 UNK1 0.0276 38 H10 -1.3665 -3.8848 4.8024 H 1 UNK1 0.0276 39 H11 -3.0668 -3.6300 4.4905 H 1 UNK1 0.0276 40 H12 -1.3311 -5.9195 2.7870 H 1 UNK1 0.0786 41 H13 -2.5716 -5.5772 0.2079 H 1 UNK1 0.0385 42 H14 -0.9065 -5.8573 0.4805 H 1 UNK1 0.0385 43 H15 -5.0676 -6.9439 3.7814 H 1 UNK1 0.0425 44 H16 -4.3306 -10.0108 2.8643 H 1 UNK1 0.0357 45 H17 -6.5634 -9.3083 4.4467 H 1 UNK1 0.0580 46 H18 -4.5067 -11.3582 2.3803 H 1 UNK1 0.0280 47 H19 -5.7064 -12.6279 2.3404 H 1 UNK1 0.0280 48 H20 -4.4703 -12.6324 3.5753 H 1 UNK1 0.0280 49 H21 -7.8503 -14.8763 5.7147 H 1 UNK1 0.0661 50 H22 -8.9043 -13.4938 5.5386 H 1 UNK1 0.0661 51 H23 -7.6681 -13.4983 6.7734 H 1 UNK1 0.0661 52 H24 -7.5016 -8.1410 2.8197 H 1 UNK1 0.0235 53 H25 -7.5653 -8.8740 1.2349 H 1 UNK1 0.0235 54 H26 -7.3858 -7.1429 1.3902 H 1 UNK1 0.0235 55 H27 -3.8713 -8.3167 0.5823 H 1 UNK1 0.0235 56 H28 -5.1280 -7.2522 -0.0013 H 1 UNK1 0.0235 57 H29 -5.3075 -8.9833 -0.1566 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 11 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 2 14 13 14 1 15 14 15 2 16 14 16 1 17 16 25 1 18 16 17 1 19 17 18 1 20 17 25 1 21 18 19 2 22 19 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 25 26 1 28 25 27 1 29 1 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 2 32 1 34 3 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 8 37 1 39 8 38 1 40 8 39 1 41 9 40 1 42 10 41 1 43 10 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 20 46 1 48 20 47 1 49 20 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 26 52 1 54 26 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 27 57 1 @MOLECULE FDBD01859 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0327 1.3424 0.0368 C.2 1 UNK1 -0.0987 2 C1 0.0461 0.0137 0.0371 C.2 1 UNK1 -0.0692 3 C2 -1.2204 -0.7346 0.0145 C.2 1 UNK1 -0.0659 4 C3 -1.2078 -2.0586 -0.0962 C.2 1 UNK1 -0.0796 5 C4 0.0926 -2.7827 -0.3325 C.3 1 UNK1 -0.0058 6 C5 0.3433 -3.7469 0.7982 C.2 1 UNK1 0.0013 7 C6 0.0171 -5.0309 0.7598 C.2 1 UNK1 -0.0255 8 C7 -0.6464 -5.7138 -0.4083 C.3 1 UNK1 -0.0397 9 C8 0.4033 -5.7132 2.0481 C.3 1 UNK1 0.1315 10 C9 1.0406 -4.6174 2.9206 C.3 1 UNK1 0.0512 11 C10 0.9784 -3.3752 2.0577 C.2 1 UNK1 0.1634 12 O 1.3769 -2.2702 2.3613 O.2 1 UNK1 -0.2922 13 O1 1.3628 -6.7715 1.7878 O.3 1 UNK1 -0.4562 14 C11 1.3474 -7.8258 2.6184 C.2 1 UNK1 0.3119 15 O2 0.5583 -7.8632 3.5326 O.2 1 UNK1 -0.2505 16 C12 2.3143 -8.9629 2.4106 C.3 1 UNK1 0.0688 17 C13 2.5292 -9.9295 3.5769 C.3 1 UNK1 -0.0033 18 C14 2.7664 -11.3800 3.2439 C.2 1 UNK1 -0.0809 19 C15 2.7881 -12.2763 4.1991 C.2 1 UNK1 -0.0793 20 C16 2.5759 -11.8568 5.6309 C.3 1 UNK1 -0.0440 21 C17 3.0252 -13.7268 3.8661 C.3 1 UNK1 -0.0440 22 C18 3.6247 -8.9291 3.1996 C.3 1 UNK1 -0.0144 23 C19 4.8770 -9.4783 2.5134 C.3 1 UNK1 -0.0585 24 C20 3.8530 -7.7437 4.1396 C.3 1 UNK1 -0.0585 25 H 0.9210 1.8674 0.0527 H 1 UNK1 0.0535 26 H1 -0.8661 1.8494 0.0207 H 1 UNK1 0.0535 27 H2 0.9448 -0.4933 0.0532 H 1 UNK1 0.0612 28 H3 -2.1185 -0.2312 0.0846 H 1 UNK1 0.0614 29 H4 -2.0885 -2.5911 -0.0204 H 1 UNK1 0.0575 30 H5 0.8923 -2.0734 -0.3803 H 1 UNK1 0.0357 31 H6 0.0382 -3.3215 -1.2553 H 1 UNK1 0.0357 32 H7 -0.8098 -5.0030 -1.1912 H 1 UNK1 0.0276 33 H8 -1.5847 -6.1228 -0.0964 H 1 UNK1 0.0276 34 H9 -0.0159 -6.5005 -0.7667 H 1 UNK1 0.0276 35 H10 -0.4406 -6.1622 2.5289 H 1 UNK1 0.0786 36 H11 2.0541 -4.8636 3.1594 H 1 UNK1 0.0385 37 H12 0.5368 -4.4929 3.8563 H 1 UNK1 0.0385 38 H13 2.0551 -9.0686 1.3779 H 1 UNK1 0.0425 39 H14 1.9950 -10.1649 4.4736 H 1 UNK1 0.0356 40 H15 2.9117 -11.6672 2.2634 H 1 UNK1 0.0575 41 H16 2.4244 -10.7984 5.6738 H 1 UNK1 0.0274 42 H17 3.4368 -12.1176 6.2103 H 1 UNK1 0.0274 43 H18 1.7158 -12.3565 6.0252 H 1 UNK1 0.0274 44 H19 3.1537 -13.8337 2.8092 H 1 UNK1 0.0274 45 H20 2.1846 -14.3077 4.1838 H 1 UNK1 0.0274 46 H21 3.9056 -14.0689 4.3689 H 1 UNK1 0.0274 47 H22 4.6071 -10.2995 1.8828 H 1 UNK1 0.0235 48 H23 5.5728 -9.8116 3.2548 H 1 UNK1 0.0235 49 H24 5.3269 -8.7079 1.9227 H 1 UNK1 0.0235 50 H25 2.9189 -7.4398 4.5638 H 1 UNK1 0.0235 51 H26 4.2769 -6.9293 3.5901 H 1 UNK1 0.0235 52 H27 4.5228 -8.0330 4.9222 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 11 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 2 14 13 14 1 15 14 15 2 16 14 16 1 17 16 22 1 18 16 17 1 19 17 18 1 20 17 22 1 21 18 19 2 22 19 20 1 23 19 21 1 24 22 23 1 25 22 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 8 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 @MOLECULE FDBD01860 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0328 1.3424 0.0368 C.2 1 UNK1 -0.0987 2 C1 0.0461 0.0137 0.0371 C.2 1 UNK1 -0.0692 3 C2 -1.2204 -0.7346 0.0144 C.2 1 UNK1 -0.0659 4 C3 -1.2078 -2.0586 -0.0962 C.2 1 UNK1 -0.0796 5 C4 0.0926 -2.7827 -0.3325 C.3 1 UNK1 -0.0058 6 C5 0.3433 -3.7469 0.7982 C.2 1 UNK1 0.0013 7 C6 0.0171 -5.0309 0.7598 C.2 1 UNK1 -0.0255 8 C7 -0.6464 -5.7137 -0.4083 C.3 1 UNK1 -0.0397 9 C8 0.4033 -5.7132 2.0481 C.3 1 UNK1 0.1315 10 C9 1.0406 -4.6174 2.9206 C.3 1 UNK1 0.0512 11 C10 0.9784 -3.3752 2.0577 C.2 1 UNK1 0.1634 12 O 1.3769 -2.2702 2.3613 O.2 1 UNK1 -0.2922 13 O1 1.3628 -6.7714 1.7878 O.3 1 UNK1 -0.4562 14 C11 1.3474 -7.8258 2.6184 C.2 1 UNK1 0.3119 15 O2 0.5583 -7.8632 3.5326 O.2 1 UNK1 -0.2505 16 C12 2.3143 -8.9629 2.4106 C.3 1 UNK1 0.0688 17 C13 2.5292 -9.9295 3.5769 C.3 1 UNK1 -0.0028 18 C14 2.7664 -11.3800 3.2439 C.2 1 UNK1 -0.0699 19 C15 2.7884 -12.2905 4.2143 C.2 1 UNK1 0.0299 20 C16 2.5762 -11.8711 5.6461 C.3 1 UNK1 -0.0332 21 C17 3.0197 -13.7049 3.8895 C.2 1 UNK1 0.3343 22 O3 3.1908 -14.0432 2.7348 O.2 1 UNK1 -0.2453 23 O4 3.0420 -14.6272 4.8724 O.3 1 UNK1 -0.4647 24 C18 3.2756 -16.0050 4.4783 C.3 1 UNK1 0.0820 25 C19 3.6247 -8.9291 3.1996 C.3 1 UNK1 -0.0144 26 C20 4.8770 -9.4783 2.5134 C.3 1 UNK1 -0.0585 27 C21 3.8530 -7.7437 4.1396 C.3 1 UNK1 -0.0585 28 H 0.9212 1.8673 0.0527 H 1 UNK1 0.0535 29 H1 -0.8659 1.8494 0.0206 H 1 UNK1 0.0535 30 H2 0.9448 -0.4933 0.0533 H 1 UNK1 0.0612 31 H3 -2.1185 -0.2312 0.0844 H 1 UNK1 0.0614 32 H4 -2.0885 -2.5911 -0.0203 H 1 UNK1 0.0575 33 H5 0.8923 -2.0734 -0.3803 H 1 UNK1 0.0357 34 H6 0.0382 -3.3215 -1.2553 H 1 UNK1 0.0357 35 H7 -0.8098 -5.0028 -1.1912 H 1 UNK1 0.0276 36 H8 -1.5847 -6.1227 -0.0964 H 1 UNK1 0.0276 37 H9 -0.0159 -6.5004 -0.7667 H 1 UNK1 0.0276 38 H10 -0.4406 -6.1622 2.5289 H 1 UNK1 0.0786 39 H11 2.0541 -4.8636 3.1594 H 1 UNK1 0.0385 40 H12 0.5368 -4.4929 3.8563 H 1 UNK1 0.0385 41 H13 2.0551 -9.0686 1.3779 H 1 UNK1 0.0425 42 H14 1.9950 -10.1649 4.4736 H 1 UNK1 0.0357 43 H15 2.9118 -11.6672 2.2634 H 1 UNK1 0.0580 44 H16 2.4246 -10.8128 5.6890 H 1 UNK1 0.0280 45 H17 3.4371 -12.1319 6.2255 H 1 UNK1 0.0280 46 H18 1.7162 -12.3708 6.0404 H 1 UNK1 0.0280 47 H19 3.2690 -16.6303 5.3465 H 1 UNK1 0.0661 48 H20 4.2255 -16.0806 3.9915 H 1 UNK1 0.0661 49 H21 2.5045 -16.3194 3.8064 H 1 UNK1 0.0661 50 H22 4.6071 -10.2995 1.8828 H 1 UNK1 0.0235 51 H23 5.5728 -9.8116 3.2548 H 1 UNK1 0.0235 52 H24 5.3269 -8.7079 1.9227 H 1 UNK1 0.0235 53 H25 2.9189 -7.4398 4.5638 H 1 UNK1 0.0235 54 H26 4.2769 -6.9293 3.5901 H 1 UNK1 0.0235 55 H27 4.5228 -8.0330 4.9222 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 11 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 2 14 13 14 1 15 14 15 2 16 14 16 1 17 16 25 1 18 16 17 1 19 17 18 1 20 17 25 1 21 18 19 2 22 19 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 25 26 1 28 25 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 8 35 1 37 8 36 1 38 8 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 24 47 1 49 24 48 1 50 24 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @MOLECULE FDBD01861 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7844 0.9144 -0.0303 C.3 1 UNK1 -0.0546 2 C1 -0.5617 -0.5972 0.0948 C.3 1 UNK1 0.0254 3 C2 -1.8709 -1.3090 0.4406 C.3 1 UNK1 -0.0546 4 C3 0.0273 -1.1558 -1.2309 C.3 1 UNK1 0.0935 5 C4 1.1525 -2.1478 -0.8415 C.3 1 UNK1 0.0940 6 C5 1.1448 -2.2045 0.6887 C.3 1 UNK1 0.0483 7 C6 2.4525 -2.5657 1.3426 C.3 1 UNK1 0.0747 8 C7 3.2532 -3.2831 0.2134 C.3 1 UNK1 -0.0354 9 C8 3.3160 -1.4549 1.9033 C.3 1 UNK1 -0.0038 10 C9 4.7204 -2.0206 2.2243 C.3 1 UNK1 -0.0466 11 C10 4.7021 -2.8923 3.4692 C.3 1 UNK1 -0.0449 12 C11 4.0768 -2.2041 4.6839 C.3 1 UNK1 0.0142 13 C12 2.6035 -1.8433 4.3127 C.3 1 UNK1 0.0668 14 C13 2.8350 -0.8108 3.2055 C.3 1 UNK1 0.0075 15 C14 1.6690 0.1489 3.0377 C.3 1 UNK1 -0.0157 16 C15 0.4132 -0.5753 2.5408 C.3 1 UNK1 0.0855 17 C16 0.5075 -0.9039 1.1236 C.3 1 UNK1 0.1071 18 O 1.4831 0.0213 0.6660 O.3 1 UNK1 -0.3849 19 O1 -0.7353 0.2286 2.8103 O.3 1 UNK1 -0.3889 20 C17 4.0233 0.0474 3.7488 C.3 1 UNK1 -0.0155 21 C18 4.6920 -0.7947 4.8493 C.3 1 UNK1 0.0691 22 C19 6.2098 -0.8008 4.7333 C.3 1 UNK1 -0.0357 23 O2 4.3291 -0.2647 6.1356 O.3 1 UNK1 -0.3885 24 O3 1.9606 -1.2236 5.4436 O.3 1 UNK1 -0.3909 25 O4 2.1870 -3.5987 2.3006 O.3 1 UNK1 -0.3881 26 O5 1.4062 -0.9157 -1.5108 O.3 1 UNK1 -0.3671 27 H -1.1897 1.2922 0.8851 H 1 UNK1 0.0237 28 H1 -1.4678 1.1092 -0.8302 H 1 UNK1 0.0237 29 H2 0.1489 1.3968 -0.2331 H 1 UNK1 0.0237 30 H3 -2.2618 -0.9127 1.3544 H 1 UNK1 0.0237 31 H4 -1.6875 -2.3569 0.5558 H 1 UNK1 0.0237 32 H5 -2.5791 -1.1553 -0.3466 H 1 UNK1 0.0237 33 H6 -0.8506 -1.0806 -1.8379 H 1 UNK1 0.0628 34 H7 1.5240 -3.1337 -1.0285 H 1 UNK1 0.0627 35 H8 0.5722 -3.0372 1.0403 H 1 UNK1 0.0384 36 H9 3.4968 -2.5784 -0.5540 H 1 UNK1 0.0257 37 H10 2.6583 -4.0701 -0.2009 H 1 UNK1 0.0257 38 H11 4.1539 -3.6931 0.6201 H 1 UNK1 0.0257 39 H12 3.2906 -0.7041 1.1413 H 1 UNK1 0.0335 40 H13 5.3954 -1.2054 2.3813 H 1 UNK1 0.0269 41 H14 5.0347 -2.6238 1.3983 H 1 UNK1 0.0269 42 H15 5.7097 -3.1585 3.7116 H 1 UNK1 0.0270 43 H16 4.0999 -3.7483 3.2465 H 1 UNK1 0.0270 44 H17 4.2028 -2.8409 5.5345 H 1 UNK1 0.0354 45 H18 1.9885 -2.6715 4.0285 H 1 UNK1 0.0602 46 H19 1.9389 0.9034 2.3286 H 1 UNK1 0.0297 47 H20 1.4513 0.5830 3.9912 H 1 UNK1 0.0297 48 H21 0.3220 -1.5029 3.0663 H 1 UNK1 0.0622 49 H22 1.6302 -0.1074 -0.2841 H 1 UNK1 0.2103 50 H23 -0.6585 1.0714 2.3363 H 1 UNK1 0.2099 51 H24 3.6605 0.9683 4.1552 H 1 UNK1 0.0299 52 H25 4.7153 0.2927 2.9705 H 1 UNK1 0.0299 53 H26 6.4930 -1.1936 3.7791 H 1 UNK1 0.0257 54 H27 6.6242 -1.4118 5.5078 H 1 UNK1 0.0257 55 H28 6.5790 0.1987 4.8315 H 1 UNK1 0.0257 56 H29 3.3629 -0.2560 6.2208 H 1 UNK1 0.2102 57 H30 2.4860 -0.4630 5.7374 H 1 UNK1 0.2098 58 H31 1.6328 -4.2827 1.8933 H 1 UNK1 0.2102 @BOND 1 1 2 1 2 2 17 1 3 2 3 1 4 2 4 1 5 4 26 1 6 4 5 1 7 5 6 1 8 5 26 1 9 6 17 1 10 6 7 1 11 7 8 1 12 7 9 1 13 7 25 1 14 9 14 1 15 9 10 1 16 10 11 1 17 11 12 1 18 12 21 1 19 12 13 1 20 13 14 1 21 13 24 1 22 14 15 1 23 14 20 1 24 15 16 1 25 16 17 1 26 16 19 1 27 17 18 1 28 20 21 1 29 21 22 1 30 21 23 1 31 1 27 1 32 1 28 1 33 1 29 1 34 3 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 13 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 18 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 25 58 1 @MOLECULE FDBD01862 51 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.0962 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0395 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK1 -0.0406 4 C3 1.3172 -0.7397 -0.0145 C.3 1 UNK1 0.1249 5 C4 1.4820 -1.5958 1.2669 C.3 1 UNK1 0.0204 6 C5 2.1710 -2.8221 0.7334 C.ar 1 UNK1 0.0404 7 C6 2.0405 -2.7977 -0.6612 C.ar 1 UNK1 0.1282 8 C7 2.5974 -3.8169 -1.4458 C.ar 1 UNK1 -0.0187 9 C8 3.2605 -4.8302 -0.8042 C.ar 1 UNK1 -0.0442 10 C9 3.3851 -4.8602 0.5858 C.ar 1 UNK1 0.0603 11 C10 4.0830 -5.9678 1.2553 C.2 1 UNK1 0.1778 12 O 4.3838 -6.9787 0.6554 O.2 1 UNK1 -0.2912 13 C11 4.4099 -5.7968 2.7204 C.3 1 UNK1 0.0908 14 C12 5.6644 -4.9829 2.8846 C.ar 1 UNK1 0.0122 15 C13 6.7243 -5.1978 2.0183 C.ar 1 UNK1 -0.0088 16 C14 7.8915 -4.4661 2.1463 C.ar 1 UNK1 0.1620 17 C15 8.0014 -3.5097 3.1513 C.ar 1 UNK1 0.1650 18 C16 6.9432 -3.2951 4.0160 C.ar 1 UNK1 0.0257 19 C17 5.7699 -4.0304 3.8846 C.ar 1 UNK1 0.1283 20 O1 4.7500 -3.7832 4.7487 O.3 1 UNK1 -0.4879 21 C18 3.6928 -4.7398 4.8375 C.3 1 UNK1 0.1273 22 C19 3.2411 -5.0769 3.4057 C.3 1 UNK1 0.1478 23 O2 2.9569 -3.8468 2.7349 O.3 1 UNK1 -0.4833 24 C20 2.8384 -3.8353 1.3892 C.ar 1 UNK1 0.1383 25 O3 9.1461 -2.7874 3.2827 O.3 1 UNK1 -0.4913 26 C21 9.1876 -1.8233 4.3366 C.3 1 UNK1 0.0790 27 O4 8.9287 -4.6807 1.2920 O.3 1 UNK1 -0.4914 28 C22 8.7441 -5.6777 0.2850 C.3 1 UNK1 0.0790 29 O5 1.3394 -1.7194 -1.0708 O.3 1 UNK1 -0.4838 30 H -0.9163 1.8096 0.0205 H 1 UNK1 0.0535 31 H1 0.8709 1.8339 0.0036 H 1 UNK1 0.0535 32 H2 -2.1152 -0.0911 0.0217 H 1 UNK1 0.0275 33 H3 -1.3326 -1.3959 0.8809 H 1 UNK1 0.0275 34 H4 -1.3493 -1.3865 -0.8662 H 1 UNK1 0.0275 35 H5 2.0735 0.0098 -0.1199 H 1 UNK1 0.0784 36 H6 0.5331 -1.8387 1.6975 H 1 UNK1 0.0355 37 H7 2.0200 -1.1035 2.0499 H 1 UNK1 0.0355 38 H8 2.5108 -3.8047 -2.4741 H 1 UNK1 0.0654 39 H9 3.6784 -5.5905 -1.3630 H 1 UNK1 0.0627 40 H10 4.5645 -6.7582 3.1640 H 1 UNK1 0.0468 41 H11 6.6426 -5.9075 1.2736 H 1 UNK1 0.0659 42 H12 7.0246 -2.5864 4.7618 H 1 UNK1 0.0692 43 H13 2.8743 -4.3274 5.3897 H 1 UNK1 0.0734 44 H14 4.0289 -5.6223 5.3406 H 1 UNK1 0.0734 45 H15 2.3697 -5.6977 3.3908 H 1 UNK1 0.0778 46 H16 10.1361 -1.3281 4.3299 H 1 UNK1 0.0660 47 H17 9.0491 -2.3159 5.2763 H 1 UNK1 0.0660 48 H18 8.4087 -1.1039 4.1928 H 1 UNK1 0.0660 49 H19 9.6274 -5.7465 -0.3149 H 1 UNK1 0.0660 50 H20 7.9128 -5.4104 -0.3334 H 1 UNK1 0.0660 51 H21 8.5538 -6.6227 0.7494 H 1 UNK1 0.0660 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 29 1 5 4 5 1 6 5 6 1 7 6 24 ar 8 6 7 ar 9 7 8 ar 10 7 29 1 11 8 9 ar 12 9 10 ar 13 10 24 ar 14 10 11 1 15 11 12 2 16 11 13 1 17 13 22 1 18 13 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 16 27 1 24 17 18 ar 25 17 25 1 26 18 19 ar 27 19 20 1 28 20 21 1 29 21 22 1 30 22 23 1 31 23 24 1 32 25 26 1 33 27 28 1 34 1 30 1 35 1 31 1 36 3 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 8 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 18 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 26 47 1 52 26 48 1 53 28 49 1 54 28 50 1 55 28 51 1 @MOLECULE FDBD01863 39 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4601 0.0101 C.3 1 UNK1 0.1410 2 N 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.1986 3 C1 -0.1073 -0.5536 -1.1863 C.ar 1 UNK1 0.1829 4 C2 0.0032 -1.9397 -1.3803 C.ar 1 UNK1 0.0917 5 C3 0.3413 -2.7469 -0.2637 C.ar 1 UNK1 0.0050 6 C4 0.5182 -4.1192 -0.4285 C.ar 1 UNK1 -0.0494 7 C5 0.3524 -4.6858 -1.6617 C.ar 1 UNK1 -0.0155 8 C6 -0.0043 -3.9122 -2.7622 C.ar 1 UNK1 0.1671 9 C7 -0.1810 -2.5424 -2.6315 C.ar 1 UNK1 0.1796 10 O -0.5092 -2.0614 -3.8610 O.3 1 UNK1 -0.4518 11 C8 -1.0418 -3.1613 -4.6097 C.3 1 UNK1 0.2333 12 O1 -0.2424 -4.2205 -4.0683 O.3 1 UNK1 -0.4526 13 C9 0.4791 -2.0776 1.0294 C.ar 1 UNK1 0.0548 14 C10 1.0033 -2.7548 2.1418 C.ar 1 UNK1 -0.0471 15 C11 1.0929 -2.1562 3.3504 C.ar 1 UNK1 -0.0529 16 C12 0.5943 -0.8518 3.5457 C.ar 1 UNK1 -0.0079 17 C13 0.7327 -0.2224 4.7926 C.ar 1 UNK1 -0.0082 18 C14 0.1075 0.9658 5.0276 C.ar 1 UNK1 0.1668 19 C15 -0.6841 1.5531 4.0282 C.ar 1 UNK1 0.1670 20 C16 -0.7611 0.9907 2.7752 C.ar 1 UNK1 -0.0021 21 C17 -0.0494 -0.1717 2.4773 C.ar 1 UNK1 0.0576 22 C18 0.1211 -0.7078 1.1264 C.ar 1 UNK1 0.2231 23 O2 -1.2449 2.6672 4.5776 O.3 1 UNK1 -0.4526 24 C19 -0.3735 3.0752 5.6409 C.3 1 UNK1 0.2332 25 O3 0.0679 1.7944 6.1077 O.3 1 UNK1 -0.4526 26 H 0.0764 1.8125 1.0160 H 1 UNK1 0.0993 27 H1 -0.9415 1.8065 -0.4042 H 1 UNK1 0.0993 28 H2 0.7972 1.8311 -0.5756 H 1 UNK1 0.0993 29 H3 -0.2800 0.0530 -2.0032 H 1 UNK1 0.1384 30 H4 0.7742 -4.7075 0.3798 H 1 UNK1 0.0625 31 H5 0.4938 -5.7014 -1.7781 H 1 UNK1 0.0655 32 H6 -0.8869 -3.0412 -5.6616 H 1 UNK1 0.1166 33 H7 -2.0996 -3.2999 -4.5280 H 1 UNK1 0.1166 34 H8 1.3267 -3.7290 2.0347 H 1 UNK1 0.0626 35 H9 1.5307 -2.6590 4.1382 H 1 UNK1 0.0624 36 H10 1.3071 -0.6587 5.5306 H 1 UNK1 0.0661 37 H11 -1.3492 1.4315 2.0507 H 1 UNK1 0.0663 38 H12 -0.8997 3.6147 6.4004 H 1 UNK1 0.1166 39 H13 0.4103 3.7428 5.3496 H 1 UNK1 0.1166 @BOND 1 1 2 1 2 2 22 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 1 14 10 11 1 15 11 12 1 16 13 22 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 21 ar 21 16 17 ar 22 17 18 ar 23 18 25 1 24 18 19 ar 25 19 20 ar 26 19 23 1 27 20 21 ar 28 21 22 ar 29 23 24 1 30 24 25 1 31 1 26 1 32 1 27 1 33 1 28 1 34 3 29 1 35 6 30 1 36 7 31 1 37 11 32 1 38 11 33 1 39 14 34 1 40 15 35 1 41 17 36 1 42 20 37 1 43 24 38 1 44 24 39 1 @MOLECULE FDBD01864 50 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0599 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0124 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0599 4 C3 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.1294 5 C4 0.9003 -2.0093 -1.3529 C.3 1 UNK1 0.1201 6 C5 2.0692 -2.5847 -2.1557 C.3 1 UNK1 0.1208 7 C6 2.9427 -1.6154 -2.9566 C.3 1 UNK1 0.1381 8 C7 3.4691 -2.1406 -4.2982 C.3 1 UNK1 0.0094 9 C8 4.7655 -1.4147 -4.6631 C.3 1 UNK1 -0.0562 10 C9 3.7120 -3.6472 -4.2064 C.3 1 UNK1 -0.0400 11 C10 4.4015 -4.1350 -5.4859 C.3 1 UNK1 -0.0202 12 C11 3.6386 -3.6074 -6.6785 C.2 1 UNK1 0.0393 13 C12 2.7601 -2.6035 -6.6154 C.2 1 UNK1 -0.0189 14 C13 2.2275 -2.3872 -8.0058 C.3 1 UNK1 0.1149 15 O 2.8965 -3.3714 -8.8463 O.3 1 UNK1 -0.4569 16 C14 3.7248 -4.0852 -8.0588 C.2 1 UNK1 0.3355 17 O1 4.4387 -4.9922 -8.4392 O.2 1 UNK1 -0.2453 18 C15 2.4019 -1.8569 -5.3607 C.3 1 UNK1 -0.0053 19 C16 2.3073 -0.3653 -5.6244 C.3 1 UNK1 -0.0164 20 C17 2.1640 0.4470 -4.3438 C.3 1 UNK1 0.0946 21 C18 2.5148 -0.1488 -2.9967 C.3 1 UNK1 0.1560 22 C19 1.8642 0.3841 -1.7159 C.3 1 UNK1 0.1210 23 O2 2.8461 0.4301 -0.6787 O.3 1 UNK1 -0.3858 24 O3 3.3912 0.7590 -3.6671 O.3 1 UNK1 -0.3589 25 O4 3.3892 -2.2315 -1.7254 O.3 1 UNK1 -0.3582 26 O5 -0.0484 -1.2946 -2.1299 O.3 1 UNK1 -0.3589 27 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0233 28 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0233 29 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0233 30 H3 0.5197 -0.3586 0.8688 H 1 UNK1 0.0325 31 H4 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0233 32 H5 -1.9341 -0.1885 0.8933 H 1 UNK1 0.0233 33 H6 -1.4189 -1.6035 0.0070 H 1 UNK1 0.0233 34 H7 0.9173 -2.8036 -0.6362 H 1 UNK1 0.0653 35 H8 1.5437 -3.4909 -2.3735 H 1 UNK1 0.0653 36 H9 4.5803 -0.3626 -4.7237 H 1 UNK1 0.0236 37 H10 5.1190 -1.7696 -5.6086 H 1 UNK1 0.0236 38 H11 5.5039 -1.6042 -3.9122 H 1 UNK1 0.0236 39 H12 2.7759 -4.1526 -4.0913 H 1 UNK1 0.0275 40 H13 4.3373 -3.8560 -3.3636 H 1 UNK1 0.0275 41 H14 4.4070 -5.2048 -5.5065 H 1 UNK1 0.0316 42 H15 5.4111 -3.7816 -5.5135 H 1 UNK1 0.0316 43 H16 2.4531 -1.3964 -8.3410 H 1 UNK1 0.0746 44 H17 1.1638 -2.4980 -8.0411 H 1 UNK1 0.0746 45 H18 1.4447 -2.1872 -5.0150 H 1 UNK1 0.0354 46 H19 1.4555 -0.1802 -6.2450 H 1 UNK1 0.0297 47 H20 3.2158 -0.0618 -6.1012 H 1 UNK1 0.0297 48 H21 1.3060 0.9626 -4.7219 H 1 UNK1 0.0627 49 H22 1.4767 1.3593 -1.9253 H 1 UNK1 0.0654 50 H23 3.1798 -0.4648 -0.5094 H 1 UNK1 0.2100 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 22 1 5 4 26 1 6 4 5 1 7 5 6 1 8 5 26 1 9 6 25 1 10 6 7 1 11 7 21 1 12 7 8 1 13 7 25 1 14 8 18 1 15 8 9 1 16 8 10 1 17 10 11 1 18 11 12 1 19 12 16 1 20 12 13 2 21 13 14 1 22 13 18 1 23 14 15 1 24 15 16 1 25 16 17 2 26 18 19 1 27 19 20 1 28 20 24 1 29 20 21 1 30 21 22 1 31 21 24 1 32 22 23 1 33 1 27 1 34 1 28 1 35 1 29 1 36 2 30 1 37 3 31 1 38 3 32 1 39 3 33 1 40 5 34 1 41 6 35 1 42 9 36 1 43 9 37 1 44 9 38 1 45 10 39 1 46 10 40 1 47 11 41 1 48 11 42 1 49 14 43 1 50 14 44 1 51 18 45 1 52 19 46 1 53 19 47 1 54 20 48 1 55 22 49 1 56 23 50 1 @MOLECULE FDBD01865 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2247 1.8307 0.0145 C.3 1 UNK1 0.0126 2 C1 0.0957 0.3062 0.0029 C.3 1 UNK1 0.2486 3 C2 -1.3768 -0.1069 -0.0399 C.3 1 UNK1 0.0126 4 O 0.8141 -0.2539 -1.1121 O.3 1 UNK1 -0.4480 5 C3 2.0665 -0.5237 -0.6406 C.ar 1 UNK1 0.1705 6 C4 3.2625 -0.7686 -1.2984 C.ar 1 UNK1 -0.0159 7 C5 4.4130 -1.0203 -0.5752 C.ar 1 UNK1 -0.0546 8 C6 4.3774 -1.0290 0.8067 C.ar 1 UNK1 -0.0153 9 C7 3.1862 -0.7842 1.4727 C.ar 1 UNK1 0.1784 10 C8 2.0266 -0.5311 0.7497 C.ar 1 UNK1 0.2089 11 O1 0.7487 -0.2657 1.1517 O.3 1 UNK1 -0.4444 12 O2 3.1523 -0.7929 2.8324 O.3 1 UNK1 -0.4077 13 C9 2.7998 -1.9481 3.4277 C.2 1 UNK1 0.4055 14 O3 2.4410 -2.8939 2.7543 O.2 1 UNK1 -0.2260 15 N 2.8448 -2.0555 4.7704 N.am 1 UNK1 -0.2838 16 C10 2.4613 -3.3123 5.4181 C.3 1 UNK1 0.0032 17 H 1.2793 2.1062 0.0078 H 1 UNK1 0.0304 18 H1 -0.2642 2.2435 -0.8679 H 1 UNK1 0.0304 19 H2 -0.2491 2.2286 0.9119 H 1 UNK1 0.0304 20 H3 -1.8408 0.2944 -0.9408 H 1 UNK1 0.0304 21 H4 -1.4490 -1.1945 -0.0476 H 1 UNK1 0.0304 22 H5 -1.8898 0.2850 0.8384 H 1 UNK1 0.0304 23 H6 3.2948 -0.7631 -2.3779 H 1 UNK1 0.0655 24 H7 5.3425 -1.2111 -1.0911 H 1 UNK1 0.0620 25 H8 5.2786 -1.2265 1.3682 H 1 UNK1 0.0655 26 H9 3.1312 -1.3005 5.3080 H 1 UNK1 0.1517 27 H10 1.4265 -3.5480 5.1697 H 1 UNK1 0.0427 28 H11 3.1108 -4.1145 5.0679 H 1 UNK1 0.0427 29 H12 2.5612 -3.2095 6.4986 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 11 1 6 2 3 1 7 2 4 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 23 1 16 7 8 ar 17 7 24 1 18 8 9 ar 19 8 25 1 20 9 10 ar 21 9 12 1 22 10 11 1 23 12 13 1 24 13 14 2 25 13 15 am 26 15 16 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBD01866 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.7854 -0.8443 0.2814 C.3 1 UNK1 0.0032 2 N -1.3594 -1.1448 0.1315 N.am 1 UNK1 -0.2839 3 C1 -0.6883 -1.7458 1.1340 C.2 1 UNK1 0.4054 4 O -1.2661 -2.0384 2.1622 O.2 1 UNK1 -0.2260 5 O1 0.6226 -2.0220 0.9961 O.3 1 UNK1 -0.4109 6 C2 1.2607 -2.5405 2.0776 C.ar 1 UNK1 0.1409 7 C3 1.9221 -1.7182 2.9458 C.ar 1 UNK1 -0.0185 8 C4 2.5811 -2.2338 4.0581 C.ar 1 UNK1 -0.0577 9 C5 2.5860 -3.5712 4.3143 C.ar 1 UNK1 -0.0538 10 C6 1.9171 -4.4504 3.4458 C.ar 1 UNK1 -0.0144 11 C7 1.9018 -5.8362 3.6800 C.ar 1 UNK1 -0.0539 12 C8 1.2436 -6.6576 2.8172 C.ar 1 UNK1 -0.0612 13 C9 0.5827 -6.1454 1.7023 C.ar 1 UNK1 -0.0611 14 C10 0.5768 -4.8088 1.4439 C.ar 1 UNK1 -0.0505 15 C11 1.2403 -3.9297 2.3150 C.ar 1 UNK1 0.0246 16 H -2.9287 -0.1771 1.1314 H 1 UNK1 0.0427 17 H1 -3.1524 -0.3624 -0.6247 H 1 UNK1 0.0427 18 H2 -3.3361 -1.7699 0.4492 H 1 UNK1 0.0427 19 H3 -0.8982 -0.9113 -0.6893 H 1 UNK1 0.1517 20 H4 1.9339 -0.6533 2.7662 H 1 UNK1 0.0654 21 H5 3.0971 -1.5625 4.7286 H 1 UNK1 0.0619 22 H6 3.1026 -3.9550 5.1817 H 1 UNK1 0.0624 23 H7 2.4100 -6.2471 4.5398 H 1 UNK1 0.0624 24 H8 1.2336 -7.7221 2.9990 H 1 UNK1 0.0618 25 H9 0.0679 -6.8188 1.0331 H 1 UNK1 0.0618 26 H10 0.0607 -4.4260 0.5758 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 am 6 2 19 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 15 ar 11 6 7 ar 12 7 8 ar 13 7 20 1 14 8 9 ar 15 8 21 1 16 9 10 ar 17 9 22 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 23 1 22 12 13 ar 23 12 24 1 24 13 14 ar 25 13 25 1 26 14 15 ar 27 14 26 1 @MOLECULE FDBD01867 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8588 0.9338 4.7429 C.3 1 UNK1 -0.0306 2 C1 -1.4943 -0.4470 4.1939 C.3 1 UNK1 0.0896 3 O -2.5570 -0.9179 3.3238 O.3 1 UNK1 -0.4649 4 C2 -2.3913 -2.1233 2.7569 C.2 1 UNK1 0.3083 5 O1 -1.3914 -2.7637 2.9803 O.2 1 UNK1 -0.2508 6 C3 -3.4524 -2.6778 1.8417 C.3 1 UNK1 0.0586 7 C4 -3.0195 -4.0547 1.3342 C.3 1 UNK1 0.0213 8 N -4.1068 -4.6503 0.5462 N.3 1 UNK1 -0.2303 9 C5 -4.3410 -3.8885 -0.6878 C.3 1 UNK1 0.0167 10 C6 -3.2457 -4.2156 -1.7048 C.3 1 UNK1 -0.0488 11 C7 -5.7053 -4.2653 -1.2687 C.3 1 UNK1 -0.0488 12 S -3.7734 -6.3463 0.1888 S.3 1 UNK1 0.0356 13 N1 -5.2394 -6.9119 -0.3341 N.am 1 UNK1 -0.2005 14 C8 -5.4144 -7.3091 -1.7334 C.3 1 UNK1 0.0190 15 C9 -6.2714 -7.0069 0.5275 C.2 1 UNK1 0.4187 16 O2 -7.3471 -7.4219 0.1437 O.2 1 UNK1 -0.2249 17 O3 -6.1105 -6.6418 1.8136 O.3 1 UNK1 -0.4071 18 C10 -7.2169 -6.6622 2.6043 C.ar 1 UNK1 0.1749 19 C11 -7.9634 -5.5098 2.7770 C.ar 1 UNK1 -0.0155 20 C12 -9.0894 -5.5222 3.5786 C.ar 1 UNK1 -0.0578 21 C13 -9.4733 -6.6934 4.2075 C.ar 1 UNK1 -0.0547 22 C14 -8.7347 -7.8441 4.0350 C.ar 1 UNK1 0.0017 23 C15 -8.9098 -9.2543 4.5646 C.3 1 UNK1 0.0154 24 C16 -7.9707 -10.0629 3.6385 C.3 1 UNK1 0.1093 25 C17 -7.2837 -11.1894 4.4131 C.3 1 UNK1 -0.0249 26 C18 -8.7407 -10.6225 2.4407 C.3 1 UNK1 -0.0249 27 O4 -7.0131 -9.0765 3.2175 O.3 1 UNK1 -0.4820 28 C19 -7.6005 -7.8477 3.2357 C.ar 1 UNK1 0.1667 29 H -1.0756 1.2808 5.3841 H 1 UNK1 0.0262 30 H1 -2.7712 0.8675 5.2980 H 1 UNK1 0.0262 31 H2 -1.9845 1.6188 3.9306 H 1 UNK1 0.0262 32 H3 -1.3686 -1.1320 5.0062 H 1 UNK1 0.0694 33 H4 -0.5819 -0.3806 3.6388 H 1 UNK1 0.0694 34 H5 -3.5871 -2.0175 1.0106 H 1 UNK1 0.0390 35 H6 -4.3738 -2.7689 2.3779 H 1 UNK1 0.0390 36 H7 -2.7948 -4.6874 2.1673 H 1 UNK1 0.0442 37 H8 -2.1494 -3.9511 0.7201 H 1 UNK1 0.0442 38 H9 -4.3234 -2.8412 -0.4691 H 1 UNK1 0.0467 39 H10 -3.2633 -5.2629 -1.9235 H 1 UNK1 0.0245 40 H11 -2.2916 -3.9520 -1.2986 H 1 UNK1 0.0245 41 H12 -3.4163 -3.6606 -2.6036 H 1 UNK1 0.0245 42 H13 -5.7229 -5.3126 -1.4874 H 1 UNK1 0.0245 43 H14 -5.8759 -3.7103 -2.1675 H 1 UNK1 0.0245 44 H15 -6.4713 -4.0365 -0.5575 H 1 UNK1 0.0245 45 H16 -4.4954 -7.1658 -2.2624 H 1 UNK1 0.0440 46 H17 -6.1805 -6.7110 -2.1808 H 1 UNK1 0.0440 47 H18 -5.6950 -8.3406 -1.7789 H 1 UNK1 0.0440 48 H19 -7.6782 -4.6374 2.3053 H 1 UNK1 0.0655 49 H20 -9.6422 -4.6604 3.7077 H 1 UNK1 0.0619 50 H21 -10.3137 -6.7053 4.8064 H 1 UNK1 0.0621 51 H22 -9.9242 -9.5816 4.4716 H 1 UNK1 0.0353 52 H23 -8.6829 -9.3562 5.6053 H 1 UNK1 0.0353 53 H24 -8.0137 -11.9107 4.7160 H 1 UNK1 0.0268 54 H25 -6.8016 -10.7848 5.2784 H 1 UNK1 0.0268 55 H26 -6.5554 -11.6605 3.7866 H 1 UNK1 0.0268 56 H27 -9.4455 -11.3529 2.7794 H 1 UNK1 0.0268 57 H28 -8.0551 -11.0785 1.7574 H 1 UNK1 0.0268 58 H29 -9.2601 -9.8275 1.9476 H 1 UNK1 0.0268 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 12 1 10 9 10 1 11 9 11 1 12 12 13 1 13 13 14 1 14 13 15 am 15 15 16 2 16 15 17 1 17 17 18 1 18 18 28 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 28 ar 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 24 27 1 29 27 28 1 30 1 29 1 31 1 30 1 32 1 31 1 33 2 32 1 34 2 33 1 35 6 34 1 36 6 35 1 37 7 36 1 38 7 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 10 41 1 43 11 42 1 44 11 43 1 45 11 44 1 46 14 45 1 47 14 46 1 48 14 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 23 51 1 53 23 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD01868 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2297 1.8402 0.0238 C.3 1 UNK1 -0.0249 2 C1 0.1012 0.3158 -0.0002 C.3 1 UNK1 0.1093 3 C2 -1.3702 -0.1015 -0.0443 C.3 1 UNK1 -0.0249 4 C3 0.8805 -0.2814 -1.1957 C.3 1 UNK1 0.0154 5 C4 2.2268 -0.5904 -0.5696 C.ar 1 UNK1 0.0017 6 C5 3.4582 -0.8770 -1.1192 C.ar 1 UNK1 -0.0547 7 C6 4.5448 -1.1179 -0.2979 C.ar 1 UNK1 -0.0578 8 C7 4.3923 -1.0699 1.0755 C.ar 1 UNK1 -0.0155 9 C8 3.1574 -0.7861 1.6310 C.ar 1 UNK1 0.1749 10 C9 2.0556 -0.5454 0.8062 C.ar 1 UNK1 0.1667 11 O 0.7628 -0.2692 1.1344 O.3 1 UNK1 -0.4820 12 O1 3.0155 -0.7418 2.9829 O.3 1 UNK1 -0.4078 13 C10 2.6001 -1.8689 3.5913 C.2 1 UNK1 0.4055 14 O2 2.2827 -2.8361 2.9275 O.2 1 UNK1 -0.2260 15 N 2.5363 -1.9245 4.9364 N.am 1 UNK1 -0.2838 16 C11 2.0842 -3.1508 5.5983 C.3 1 UNK1 0.0032 17 H 1.2842 2.1159 0.0233 H 1 UNK1 0.0268 18 H1 -0.2560 2.2596 -0.8573 H 1 UNK1 0.0268 19 H2 -0.2476 2.2309 0.9224 H 1 UNK1 0.0268 20 H3 -1.8335 0.2953 -0.9476 H 1 UNK1 0.0268 21 H4 -1.4394 -1.1893 -0.0482 H 1 UNK1 0.0268 22 H5 -1.8859 0.2922 0.8316 H 1 UNK1 0.0268 23 H6 0.4014 -1.1910 -1.5578 H 1 UNK1 0.0353 24 H7 0.9826 0.4493 -1.9981 H 1 UNK1 0.0353 25 H8 3.5745 -0.9138 -2.1923 H 1 UNK1 0.0621 26 H9 5.5094 -1.3431 -0.7281 H 1 UNK1 0.0619 27 H10 5.2408 -1.2552 1.7175 H 1 UNK1 0.0655 28 H11 2.7896 -1.1525 5.4663 H 1 UNK1 0.1517 29 H12 1.0693 -3.3843 5.2767 H 1 UNK1 0.0427 30 H13 2.7481 -3.9732 5.3320 H 1 UNK1 0.0427 31 H14 2.0990 -3.0071 6.6787 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 11 1 6 2 3 1 7 2 4 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 25 1 18 7 8 ar 19 7 26 1 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 12 1 24 10 11 1 25 12 13 1 26 13 14 2 27 13 15 am 28 15 16 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBD01869 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0457 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0489 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0457 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK1 0.0601 5 N -2.3955 0.2925 0.0265 N.2 1 UNK1 -0.0842 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK1 -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK1 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK1 -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK1 -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK1 0.0033 11 S 0.8511 -0.5891 -1.4904 S.3 1 UNK1 -0.1522 12 C6 2.5084 0.1298 -1.3253 C.3 1 UNK1 -0.0172 13 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0246 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0246 15 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0246 16 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0246 17 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0246 18 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0246 19 H6 -1.5947 -1.5901 0.0087 H 1 UNK1 0.0830 20 H7 -6.0279 -0.5610 0.0566 H 1 UNK1 0.1517 21 H8 -6.7990 1.9986 0.9677 H 1 UNK1 0.0427 22 H9 -6.8160 2.0082 -0.8121 H 1 UNK1 0.0427 23 H10 -7.8538 0.8715 0.0817 H 1 UNK1 0.0427 24 H11 2.4309 1.2163 -1.2861 H 1 UNK1 0.0341 25 H12 2.9729 -0.2347 -0.4091 H 1 UNK1 0.0341 26 H13 3.1173 -0.1604 -2.1816 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 19 1 13 5 6 1 14 6 7 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 20 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 1 23 12 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD01870 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0351 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1197 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0351 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK1 0.0713 5 N -2.3955 0.2925 0.0265 N.2 1 UNK1 -0.0833 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK1 -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK1 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK1 -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK1 -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK1 0.0033 11 S 0.8511 -0.5891 -1.4904 S.O2 1 UNK1 -0.0237 12 O2 0.9731 -2.0029 -1.4171 O.2 1 UNK1 -0.1738 13 O3 0.2267 -0.0045 -2.6251 O.2 1 UNK1 -0.1738 14 C6 2.4989 0.1441 -1.2958 C.3 1 UNK1 0.0554 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0254 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0254 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0254 18 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0254 19 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0254 20 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0254 21 H6 -1.5947 -1.5901 0.0087 H 1 UNK1 0.0838 22 H7 -6.0279 -0.5610 0.0566 H 1 UNK1 0.1517 23 H8 -6.7990 1.9986 0.9677 H 1 UNK1 0.0427 24 H9 -6.8160 2.0082 -0.8121 H 1 UNK1 0.0427 25 H10 -7.8538 0.8715 0.0817 H 1 UNK1 0.0427 26 H11 2.9527 -0.2214 -0.3746 H 1 UNK1 0.0464 27 H12 3.1235 -0.1355 -2.1443 H 1 UNK1 0.0464 28 H13 2.4107 1.2296 -1.2517 H 1 UNK1 0.0464 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 21 1 13 5 6 1 14 6 7 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 22 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 2 24 11 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD01871 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0220 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0678 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK1 -0.0813 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK1 -0.2992 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK1 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK1 -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK1 -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK1 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK1 0.0432 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK1 -0.0480 11 S 0.9566 0.1803 -2.5355 S.3 1 UNK1 -0.1550 12 C6 0.9684 -0.9298 -3.9701 C.3 1 UNK1 -0.0175 13 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0291 14 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0291 15 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0291 16 H3 0.0344 0.7879 4.5500 H 1 UNK1 0.1517 17 H4 0.0688 -0.3255 6.5861 H 1 UNK1 0.0427 18 H5 -0.8115 -1.6258 5.7479 H 1 UNK1 0.0427 19 H6 0.9682 -1.6015 5.7310 H 1 UNK1 0.0427 20 H7 0.4489 -1.7335 -1.1657 H 1 UNK1 0.0471 21 H8 -1.4414 -1.4533 -2.7457 H 1 UNK1 0.0244 22 H9 -2.0147 -1.4727 -1.0608 H 1 UNK1 0.0244 23 H10 -1.8889 0.0696 -1.9403 H 1 UNK1 0.0244 24 H11 1.4425 -1.8723 -3.6964 H 1 UNK1 0.0341 25 H12 -0.0558 -1.1183 -4.2921 H 1 UNK1 0.0341 26 H13 1.5255 -0.4658 -4.7840 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 16 1 13 8 17 1 14 8 18 1 15 8 19 1 16 9 10 1 17 9 11 1 18 9 20 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 1 23 12 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD01872 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0212 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0789 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK1 -0.0805 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK1 -0.2991 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK1 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK1 -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK1 -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK1 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK1 0.1145 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK1 -0.0375 11 S 0.9566 0.1803 -2.5355 S.O2 1 UNK1 -0.0260 12 O2 0.3487 1.4522 -2.7138 O.2 1 UNK1 -0.1740 13 O3 2.3320 0.1117 -2.1848 O.2 1 UNK1 -0.1740 14 C6 0.6936 -0.8017 -4.0379 C.3 1 UNK1 0.0551 15 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0291 16 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0291 17 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0291 18 H3 0.0344 0.7879 4.5500 H 1 UNK1 0.1517 19 H4 0.0688 -0.3255 6.5861 H 1 UNK1 0.0427 20 H5 -0.8115 -1.6258 5.7479 H 1 UNK1 0.0427 21 H6 0.9682 -1.6015 5.7310 H 1 UNK1 0.0427 22 H7 0.4489 -1.7335 -1.1657 H 1 UNK1 0.0596 23 H8 -1.8889 0.0696 -1.9403 H 1 UNK1 0.0252 24 H9 -1.4414 -1.4533 -2.7458 H 1 UNK1 0.0252 25 H10 -2.0147 -1.4727 -1.0608 H 1 UNK1 0.0252 26 H11 -0.3718 -0.8399 -4.2650 H 1 UNK1 0.0464 27 H12 1.2264 -0.3420 -4.8703 H 1 UNK1 0.0464 28 H13 1.0682 -1.8132 -3.8810 H 1 UNK1 0.0464 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 18 1 13 8 19 1 14 8 20 1 15 8 21 1 16 9 10 1 17 9 11 1 18 9 22 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 2 24 11 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD01873 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1104 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK1 -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK1 -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK1 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK1 -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK1 -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK1 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK1 -0.1107 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK1 -0.0123 11 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0299 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0299 13 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0299 14 H3 0.0346 0.7812 4.5615 H 1 UNK1 0.1517 15 H4 -0.8113 -1.6325 5.7595 H 1 UNK1 0.0427 16 H5 0.9684 -1.6083 5.7426 H 1 UNK1 0.0427 17 H6 0.0690 -0.3322 6.5976 H 1 UNK1 0.0427 18 H7 0.9263 -2.7376 -0.3213 H 1 UNK1 0.0344 19 H8 -0.8534 -2.7618 -0.3044 H 1 UNK1 0.0344 20 H9 0.0298 -3.2691 -1.7642 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 14 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 10 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE FDBD01874 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0548 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0045 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0548 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0301 5 C4 -2.1494 -0.0402 1.2717 C.3 1 UNK1 0.0356 6 C5 -3.5304 -0.5497 1.2821 C.1 1 UNK1 0.0625 7 N -4.5962 -0.9429 1.2902 N.1 1 UNK1 -0.1966 8 C6 0.7074 -0.4901 -1.2379 C.2 1 UNK1 0.0504 9 N1 1.1744 0.3525 -2.0801 N.2 1 UNK1 -0.0850 10 O 1.7445 -0.0403 -3.0822 O.3 1 UNK1 -0.2994 11 C7 2.2118 0.8980 -3.9271 C.2 1 UNK1 0.4257 12 O1 2.0560 2.0761 -3.6730 O.2 1 UNK1 -0.2241 13 N2 2.8524 0.5307 -5.0545 N.am 1 UNK1 -0.2824 14 C8 3.3610 1.5518 -5.9738 C.3 1 UNK1 0.0033 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0238 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0238 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0238 18 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0238 19 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0238 20 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0238 21 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0284 22 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0284 23 H8 -1.6223 -0.4013 2.1547 H 1 UNK1 0.0418 24 H9 -2.1642 1.0497 1.2777 H 1 UNK1 0.0418 25 H10 0.8189 -1.5495 -1.4155 H 1 UNK1 0.0821 26 H11 2.9768 -0.4097 -5.2573 H 1 UNK1 0.1517 27 H12 2.5332 2.1653 -6.3293 H 1 UNK1 0.0427 28 H13 4.0830 2.1815 -5.4539 H 1 UNK1 0.0427 29 H14 3.8452 1.0681 -6.8221 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 3 18 8 9 2 19 8 25 1 20 9 10 1 21 10 11 1 22 11 12 2 23 11 13 am 24 13 14 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 @MOLECULE FDBD01875 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1412 1.4425 0.8147 C.3 1 UNK1 0.0033 2 N -1.0125 -0.0151 0.7439 N.am 1 UNK1 -0.2824 3 C1 -0.1983 -0.6621 1.6012 C.2 1 UNK1 0.4258 4 O 0.4292 -0.0364 2.4328 O.2 1 UNK1 -0.2241 5 O1 -0.0800 -2.0016 1.5362 O.3 1 UNK1 -0.2979 6 N1 0.6706 -2.5300 2.3368 N.2 1 UNK1 -0.0611 7 C2 0.8286 -3.8201 2.3259 C.2 1 UNK1 0.1980 8 C3 1.8539 -4.4486 3.1928 C.2 1 UNK1 0.2742 9 O2 1.9130 -5.6587 3.2844 O.2 1 UNK1 -0.2676 10 N2 2.7204 -3.6777 3.8793 N.am 1 UNK1 -0.3019 11 C4 3.7643 -4.2994 4.6979 C.3 1 UNK1 0.0032 12 C5 2.6185 -2.2181 3.8069 C.3 1 UNK1 0.0032 13 S -0.1759 -4.8220 1.2810 S.3 1 UNK1 -0.1010 14 C6 -1.2780 -3.5585 0.5990 C.3 1 UNK1 -0.0118 15 H -0.1665 1.9018 0.6495 H 1 UNK1 0.0427 16 H1 -1.8379 1.7834 0.0488 H 1 UNK1 0.0427 17 H2 -1.5149 1.7270 1.7983 H 1 UNK1 0.0427 18 H3 -1.5133 -0.5145 0.0801 H 1 UNK1 0.1517 19 H4 4.6589 -4.4492 4.0935 H 1 UNK1 0.0428 20 H5 3.9999 -3.6499 5.5409 H 1 UNK1 0.0428 21 H6 3.4107 -5.2616 5.0683 H 1 UNK1 0.0428 22 H7 1.8755 -1.8697 4.5244 H 1 UNK1 0.0428 23 H8 3.5860 -1.7742 4.0413 H 1 UNK1 0.0428 24 H9 2.3180 -1.9243 2.8012 H 1 UNK1 0.0428 25 H10 -1.9838 -4.0247 -0.0884 H 1 UNK1 0.0344 26 H11 -1.8247 -3.0772 1.4100 H 1 UNK1 0.0344 27 H12 -0.6893 -2.8127 0.0650 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 am 6 2 18 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 13 1 13 8 9 2 14 8 10 am 15 10 11 1 16 10 12 1 17 11 19 1 18 11 20 1 19 11 21 1 20 12 22 1 21 12 23 1 22 12 24 1 23 13 14 1 24 14 25 1 25 14 26 1 26 14 27 1 @MOLECULE FDBD01876 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2494 1.3931 -0.0184 C.3 1 UNK1 -0.0418 2 C1 -0.0704 -0.1250 0.0458 C.3 1 UNK1 0.0946 3 C2 -1.4287 -0.8216 0.1497 C.3 1 UNK1 -0.0418 4 C3 0.6945 -0.6215 -1.1588 C.2 1 UNK1 0.2370 5 O 0.2900 -0.4913 -2.2946 O.2 1 UNK1 -0.2737 6 N 1.8426 -1.2096 -0.8692 N.am 1 UNK1 -0.2501 7 C4 2.6849 -1.7370 -1.9456 C.3 1 UNK1 0.0102 8 C5 2.2483 -1.3271 0.4380 C.2 1 UNK1 0.2028 9 N1 3.3496 -1.8803 0.8558 N.2 1 UNK1 -0.0500 10 O1 4.0854 -2.4445 0.0660 O.3 1 UNK1 -0.2968 11 C6 5.2075 -2.9952 0.5631 C.2 1 UNK1 0.4258 12 O2 5.4482 -2.9162 1.7518 O.2 1 UNK1 -0.2241 13 N2 6.0650 -3.6345 -0.2570 N.am 1 UNK1 -0.2824 14 C7 7.2871 -4.2342 0.2844 C.3 1 UNK1 0.0033 15 S 0.9966 -0.5864 1.4509 S.3 1 UNK1 -0.0712 16 H 0.7257 1.8701 -0.1167 H 1 UNK1 0.0248 17 H1 -0.8679 1.6500 -0.8785 H 1 UNK1 0.0248 18 H2 -0.7336 1.7408 0.8941 H 1 UNK1 0.0248 19 H3 -2.0275 -0.5832 -0.7293 H 1 UNK1 0.0248 20 H4 -1.2805 -1.9000 0.2068 H 1 UNK1 0.0248 21 H5 -1.9456 -0.4780 1.0457 H 1 UNK1 0.0248 22 H6 2.2276 -1.5109 -2.9088 H 1 UNK1 0.0433 23 H7 3.6711 -1.2757 -1.8944 H 1 UNK1 0.0433 24 H8 2.7827 -2.8169 -1.8344 H 1 UNK1 0.0433 25 H9 5.8729 -3.6975 -1.2057 H 1 UNK1 0.1517 26 H10 7.8963 -3.4597 0.7503 H 1 UNK1 0.0427 27 H11 7.0241 -4.9862 1.0283 H 1 UNK1 0.0427 28 H12 7.8501 -4.7029 -0.5227 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 15 1 6 2 3 1 7 2 4 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 8 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 9 2 19 8 15 1 20 9 10 1 21 10 11 1 22 11 12 2 23 11 13 am 24 13 14 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD01877 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1107 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK1 -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK1 -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK1 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK1 -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK1 -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK1 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK1 -0.1063 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK1 0.0123 11 C5 0.0303 -3.5469 -2.1054 C.3 1 UNK1 0.0441 12 C6 0.0539 -4.9327 -1.6095 C.1 1 UNK1 0.0633 13 N2 0.0721 -6.0022 -1.2269 N.1 1 UNK1 -0.1965 14 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0299 15 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0299 16 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0299 17 H3 0.0346 0.7812 4.5615 H 1 UNK1 0.1517 18 H4 -0.8113 -1.6325 5.7595 H 1 UNK1 0.0427 19 H5 0.9684 -1.6083 5.7426 H 1 UNK1 0.0427 20 H6 0.0690 -0.3322 6.5976 H 1 UNK1 0.0427 21 H7 0.9263 -2.7376 -0.3213 H 1 UNK1 0.0390 22 H8 -0.8534 -2.7618 -0.3044 H 1 UNK1 0.0390 23 H9 -0.8676 -3.3901 -2.7031 H 1 UNK1 0.0426 24 H10 0.9122 -3.3659 -2.7200 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 17 1 13 8 18 1 14 8 19 1 15 8 20 1 16 9 10 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 11 23 1 22 11 24 1 23 12 13 3 @MOLECULE FDBD01878 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6513 0.6844 2.1766 C.3 1 UNK1 -0.0306 2 C1 0.5130 -0.7659 1.7093 C.3 1 UNK1 0.0896 3 O -0.8941 -1.1027 1.5867 O.3 1 UNK1 -0.4649 4 C2 -1.1896 -2.3484 1.1835 C.2 1 UNK1 0.3083 5 O1 -0.3019 -3.1315 0.9411 O.2 1 UNK1 -0.2508 6 C3 -2.6285 -2.7704 1.0332 C.3 1 UNK1 0.0586 7 C4 -2.6869 -4.2258 0.5651 C.3 1 UNK1 0.0213 8 N -4.0858 -4.6729 0.5294 N.3 1 UNK1 -0.2285 9 C5 -4.8474 -3.9385 -0.4896 C.3 1 UNK1 0.0360 10 C6 -5.8250 -3.0112 0.1852 C.ar 1 UNK1 -0.0324 11 C7 -7.0524 -3.4880 0.6059 C.ar 1 UNK1 -0.0573 12 C8 -7.9491 -2.6374 1.2250 C.ar 1 UNK1 -0.0615 13 C9 -7.6183 -1.3101 1.4237 C.ar 1 UNK1 -0.0617 14 C10 -6.3905 -0.8334 1.0038 C.ar 1 UNK1 -0.0615 15 C11 -5.4921 -1.6850 0.3886 C.ar 1 UNK1 -0.0573 16 S -4.1865 -6.4145 0.2612 S.3 1 UNK1 0.0357 17 N1 -5.8186 -6.6879 0.1978 N.am 1 UNK1 -0.1991 18 C12 -6.5015 -6.7476 -1.0968 C.3 1 UNK1 0.0190 19 C13 -6.5185 -6.8555 1.3373 C.2 1 UNK1 0.4390 20 O2 -7.7163 -7.0561 1.2908 O.2 1 UNK1 -0.2230 21 O3 -5.8912 -6.8007 2.5265 O.3 1 UNK1 -0.2977 22 N2 -6.5764 -6.9595 3.5209 N.2 1 UNK1 -0.0712 23 C14 -6.0329 -6.9182 4.6942 C.2 1 UNK1 0.1104 24 C15 -6.8567 -7.2278 5.9175 C.3 1 UNK1 -0.0130 25 S1 -4.3295 -6.4999 4.8619 S.3 1 UNK1 -0.1107 26 C16 -4.1934 -6.4535 6.6662 C.3 1 UNK1 -0.0123 27 H 1.6882 0.9327 2.2670 H 1 UNK1 0.0262 28 H1 0.1727 0.8002 3.1266 H 1 UNK1 0.0262 29 H2 0.1897 1.3346 1.4631 H 1 UNK1 0.0262 30 H3 0.9745 -1.4161 2.4228 H 1 UNK1 0.0694 31 H4 0.9916 -0.8818 0.7594 H 1 UNK1 0.0694 32 H5 -3.1104 -2.1441 0.3118 H 1 UNK1 0.0390 33 H6 -3.1274 -2.6785 1.9753 H 1 UNK1 0.0390 34 H7 -2.1330 -4.8410 1.2431 H 1 UNK1 0.0442 35 H8 -2.2627 -4.3028 -0.4142 H 1 UNK1 0.0442 36 H9 -5.3807 -4.6324 -1.1052 H 1 UNK1 0.0485 37 H10 -4.1747 -3.3681 -1.0954 H 1 UNK1 0.0485 38 H11 -7.2993 -4.4790 0.4578 H 1 UNK1 0.0621 39 H12 -8.8655 -2.9933 1.5388 H 1 UNK1 0.0618 40 H13 -8.2879 -0.6750 1.8855 H 1 UNK1 0.0618 41 H14 -6.1446 0.1582 1.1496 H 1 UNK1 0.0618 42 H15 -4.5729 -1.3307 0.0812 H 1 UNK1 0.0621 43 H16 -5.7913 -6.5935 -1.8821 H 1 UNK1 0.0440 44 H17 -7.2516 -5.9858 -1.1398 H 1 UNK1 0.0440 45 H18 -6.9604 -7.7071 -1.2141 H 1 UNK1 0.0440 46 H19 -7.8594 -7.4580 5.6234 H 1 UNK1 0.0299 47 H20 -6.8619 -6.3785 6.5683 H 1 UNK1 0.0299 48 H21 -6.4337 -8.0668 6.4294 H 1 UNK1 0.0299 49 H22 -3.1897 -6.2057 6.9419 H 1 UNK1 0.0344 50 H23 -4.4473 -7.4122 7.0678 H 1 UNK1 0.0344 51 H24 -4.8628 -5.7151 7.0555 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 16 1 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 16 17 1 18 17 18 1 19 17 19 am 20 19 20 2 21 19 21 1 22 21 22 1 23 22 23 2 24 23 24 1 25 23 25 1 26 25 26 1 27 1 27 1 28 1 28 1 29 1 29 1 30 2 30 1 31 2 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 9 36 1 37 9 37 1 38 11 38 1 39 12 39 1 40 13 40 1 41 14 41 1 42 15 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 24 46 1 47 24 47 1 48 24 48 1 49 26 49 1 50 26 50 1 51 26 51 1 @MOLECULE FDBD01879 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0457 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0489 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0457 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK1 0.0601 5 N -2.3955 0.2925 0.0265 N.2 1 UNK1 -0.0842 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK1 -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK1 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK1 -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK1 -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK1 0.0033 11 S 0.8511 -0.5891 -1.4904 S.3 1 UNK1 -0.1522 12 C6 2.5084 0.1298 -1.3253 C.3 1 UNK1 -0.0172 13 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0246 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0246 15 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0246 16 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0246 17 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0246 18 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0246 19 H6 -1.5947 -1.5901 0.0087 H 1 UNK1 0.0830 20 H7 -6.0279 -0.5610 0.0566 H 1 UNK1 0.1517 21 H8 -6.7990 1.9986 0.9677 H 1 UNK1 0.0427 22 H9 -6.8160 2.0082 -0.8121 H 1 UNK1 0.0427 23 H10 -7.8538 0.8715 0.0817 H 1 UNK1 0.0427 24 H11 2.4309 1.2163 -1.2861 H 1 UNK1 0.0341 25 H12 2.9729 -0.2347 -0.4091 H 1 UNK1 0.0341 26 H13 3.1173 -0.1604 -2.1816 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 19 1 13 5 6 1 14 6 7 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 20 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 1 23 12 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD01880 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0351 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1197 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0351 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK1 0.0713 5 N -2.3955 0.2925 0.0265 N.2 1 UNK1 -0.0833 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK1 -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK1 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK1 -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK1 -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK1 0.0033 11 S 0.8511 -0.5891 -1.4904 S.O2 1 UNK1 -0.0237 12 O2 0.9731 -2.0029 -1.4171 O.2 1 UNK1 -0.1738 13 O3 0.2267 -0.0045 -2.6251 O.2 1 UNK1 -0.1738 14 C6 2.4989 0.1441 -1.2958 C.3 1 UNK1 0.0554 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0254 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0254 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0254 18 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0254 19 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0254 20 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0254 21 H6 -1.5947 -1.5901 0.0087 H 1 UNK1 0.0838 22 H7 -6.0279 -0.5610 0.0566 H 1 UNK1 0.1517 23 H8 -6.7990 1.9986 0.9677 H 1 UNK1 0.0427 24 H9 -6.8160 2.0082 -0.8121 H 1 UNK1 0.0427 25 H10 -7.8538 0.8715 0.0817 H 1 UNK1 0.0427 26 H11 2.9527 -0.2214 -0.3746 H 1 UNK1 0.0464 27 H12 3.1235 -0.1355 -2.1443 H 1 UNK1 0.0464 28 H13 2.4107 1.2296 -1.2517 H 1 UNK1 0.0464 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 21 1 13 5 6 1 14 6 7 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 22 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 2 24 11 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD01881 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0220 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0678 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK1 -0.0813 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK1 -0.2992 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK1 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK1 -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK1 -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK1 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK1 0.0432 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK1 -0.0480 11 S 0.9566 0.1803 -2.5355 S.3 1 UNK1 -0.1550 12 C6 0.9684 -0.9298 -3.9701 C.3 1 UNK1 -0.0175 13 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0291 14 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0291 15 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0291 16 H3 0.0344 0.7879 4.5500 H 1 UNK1 0.1517 17 H4 0.0688 -0.3255 6.5861 H 1 UNK1 0.0427 18 H5 -0.8115 -1.6258 5.7479 H 1 UNK1 0.0427 19 H6 0.9682 -1.6015 5.7310 H 1 UNK1 0.0427 20 H7 0.4489 -1.7335 -1.1657 H 1 UNK1 0.0471 21 H8 -1.4414 -1.4533 -2.7457 H 1 UNK1 0.0244 22 H9 -2.0147 -1.4727 -1.0608 H 1 UNK1 0.0244 23 H10 -1.8889 0.0696 -1.9403 H 1 UNK1 0.0244 24 H11 1.4425 -1.8723 -3.6964 H 1 UNK1 0.0341 25 H12 -0.0558 -1.1183 -4.2921 H 1 UNK1 0.0341 26 H13 1.5255 -0.4658 -4.7840 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 16 1 13 8 17 1 14 8 18 1 15 8 19 1 16 9 10 1 17 9 11 1 18 9 20 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 1 23 12 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD01882 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0212 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0789 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK1 -0.0805 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK1 -0.2991 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK1 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK1 -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK1 -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK1 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK1 0.1145 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK1 -0.0375 11 S 0.9566 0.1803 -2.5355 S.O2 1 UNK1 -0.0260 12 O2 0.3487 1.4522 -2.7138 O.2 1 UNK1 -0.1740 13 O3 2.3320 0.1117 -2.1848 O.2 1 UNK1 -0.1740 14 C6 0.6936 -0.8017 -4.0379 C.3 1 UNK1 0.0551 15 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0291 16 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0291 17 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0291 18 H3 0.0344 0.7879 4.5500 H 1 UNK1 0.1517 19 H4 0.0688 -0.3255 6.5861 H 1 UNK1 0.0427 20 H5 -0.8115 -1.6258 5.7479 H 1 UNK1 0.0427 21 H6 0.9682 -1.6015 5.7310 H 1 UNK1 0.0427 22 H7 0.4489 -1.7335 -1.1657 H 1 UNK1 0.0596 23 H8 -1.8889 0.0696 -1.9403 H 1 UNK1 0.0252 24 H9 -1.4414 -1.4533 -2.7458 H 1 UNK1 0.0252 25 H10 -2.0147 -1.4727 -1.0608 H 1 UNK1 0.0252 26 H11 -0.3718 -0.8399 -4.2650 H 1 UNK1 0.0464 27 H12 1.2264 -0.3420 -4.8703 H 1 UNK1 0.0464 28 H13 1.0682 -1.8132 -3.8810 H 1 UNK1 0.0464 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 18 1 13 8 19 1 14 8 20 1 15 8 21 1 16 9 10 1 17 9 11 1 18 9 22 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 2 24 11 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD01883 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1104 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK1 -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK1 -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK1 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK1 -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK1 -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK1 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK1 -0.1107 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK1 -0.0123 11 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0299 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0299 13 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0299 14 H3 0.0346 0.7812 4.5615 H 1 UNK1 0.1517 15 H4 -0.8113 -1.6325 5.7595 H 1 UNK1 0.0427 16 H5 0.9684 -1.6083 5.7426 H 1 UNK1 0.0427 17 H6 0.0690 -0.3322 6.5976 H 1 UNK1 0.0427 18 H7 0.9263 -2.7376 -0.3213 H 1 UNK1 0.0344 19 H8 -0.8534 -2.7618 -0.3044 H 1 UNK1 0.0344 20 H9 0.0298 -3.2691 -1.7642 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 14 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 10 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE FDBD01884 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0548 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0045 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0548 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0301 5 C4 -2.1494 -0.0402 1.2717 C.3 1 UNK1 0.0356 6 C5 -3.5304 -0.5497 1.2821 C.1 1 UNK1 0.0625 7 N -4.5962 -0.9429 1.2902 N.1 1 UNK1 -0.1966 8 C6 0.7074 -0.4901 -1.2379 C.2 1 UNK1 0.0504 9 N1 1.1744 0.3525 -2.0801 N.2 1 UNK1 -0.0850 10 O 1.7445 -0.0403 -3.0822 O.3 1 UNK1 -0.2994 11 C7 2.2118 0.8980 -3.9271 C.2 1 UNK1 0.4257 12 O1 2.0560 2.0761 -3.6730 O.2 1 UNK1 -0.2241 13 N2 2.8524 0.5307 -5.0545 N.am 1 UNK1 -0.2824 14 C8 3.3610 1.5518 -5.9738 C.3 1 UNK1 0.0033 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0238 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0238 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0238 18 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0238 19 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0238 20 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0238 21 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0284 22 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0284 23 H8 -1.6223 -0.4013 2.1547 H 1 UNK1 0.0418 24 H9 -2.1642 1.0497 1.2777 H 1 UNK1 0.0418 25 H10 0.8189 -1.5495 -1.4155 H 1 UNK1 0.0821 26 H11 2.9768 -0.4097 -5.2573 H 1 UNK1 0.1517 27 H12 2.5332 2.1653 -6.3293 H 1 UNK1 0.0427 28 H13 4.0830 2.1815 -5.4539 H 1 UNK1 0.0427 29 H14 3.8452 1.0681 -6.8221 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 3 18 8 9 2 19 8 25 1 20 9 10 1 21 10 11 1 22 11 12 2 23 11 13 am 24 13 14 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 @MOLECULE FDBD01885 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1412 1.4425 0.8147 C.3 1 UNK1 0.0033 2 N -1.0125 -0.0151 0.7439 N.am 1 UNK1 -0.2824 3 C1 -0.1983 -0.6621 1.6012 C.2 1 UNK1 0.4258 4 O 0.4292 -0.0364 2.4328 O.2 1 UNK1 -0.2241 5 O1 -0.0800 -2.0016 1.5362 O.3 1 UNK1 -0.2979 6 N1 0.6706 -2.5300 2.3368 N.2 1 UNK1 -0.0611 7 C2 0.8286 -3.8201 2.3259 C.2 1 UNK1 0.1980 8 C3 1.8539 -4.4486 3.1928 C.2 1 UNK1 0.2742 9 O2 1.9130 -5.6587 3.2844 O.2 1 UNK1 -0.2676 10 N2 2.7204 -3.6777 3.8793 N.am 1 UNK1 -0.3019 11 C4 3.7643 -4.2994 4.6979 C.3 1 UNK1 0.0032 12 C5 2.6185 -2.2181 3.8069 C.3 1 UNK1 0.0032 13 S -0.1759 -4.8220 1.2810 S.3 1 UNK1 -0.1010 14 C6 -1.2780 -3.5585 0.5990 C.3 1 UNK1 -0.0118 15 H -0.1665 1.9018 0.6495 H 1 UNK1 0.0427 16 H1 -1.8379 1.7834 0.0488 H 1 UNK1 0.0427 17 H2 -1.5149 1.7270 1.7983 H 1 UNK1 0.0427 18 H3 -1.5133 -0.5145 0.0801 H 1 UNK1 0.1517 19 H4 4.6589 -4.4492 4.0935 H 1 UNK1 0.0428 20 H5 3.9999 -3.6499 5.5409 H 1 UNK1 0.0428 21 H6 3.4107 -5.2616 5.0683 H 1 UNK1 0.0428 22 H7 1.8755 -1.8697 4.5244 H 1 UNK1 0.0428 23 H8 3.5860 -1.7742 4.0413 H 1 UNK1 0.0428 24 H9 2.3180 -1.9243 2.8012 H 1 UNK1 0.0428 25 H10 -1.9838 -4.0247 -0.0884 H 1 UNK1 0.0344 26 H11 -1.8247 -3.0772 1.4100 H 1 UNK1 0.0344 27 H12 -0.6893 -2.8127 0.0650 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 am 6 2 18 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 13 1 13 8 9 2 14 8 10 am 15 10 11 1 16 10 12 1 17 11 19 1 18 11 20 1 19 11 21 1 20 12 22 1 21 12 23 1 22 12 24 1 23 13 14 1 24 14 25 1 25 14 26 1 26 14 27 1 @MOLECULE FDBD01886 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2494 1.3931 -0.0184 C.3 1 UNK1 -0.0418 2 C1 -0.0704 -0.1250 0.0458 C.3 1 UNK1 0.0946 3 C2 -1.4287 -0.8216 0.1497 C.3 1 UNK1 -0.0418 4 C3 0.6945 -0.6215 -1.1588 C.2 1 UNK1 0.2370 5 O 0.2900 -0.4913 -2.2946 O.2 1 UNK1 -0.2737 6 N 1.8426 -1.2096 -0.8692 N.am 1 UNK1 -0.2501 7 C4 2.6849 -1.7370 -1.9456 C.3 1 UNK1 0.0102 8 C5 2.2483 -1.3271 0.4380 C.2 1 UNK1 0.2028 9 N1 3.3496 -1.8803 0.8558 N.2 1 UNK1 -0.0500 10 O1 4.0854 -2.4445 0.0660 O.3 1 UNK1 -0.2968 11 C6 5.2075 -2.9952 0.5631 C.2 1 UNK1 0.4258 12 O2 5.4482 -2.9162 1.7518 O.2 1 UNK1 -0.2241 13 N2 6.0650 -3.6345 -0.2570 N.am 1 UNK1 -0.2824 14 C7 7.2871 -4.2342 0.2844 C.3 1 UNK1 0.0033 15 S 0.9966 -0.5864 1.4509 S.3 1 UNK1 -0.0712 16 H 0.7257 1.8701 -0.1167 H 1 UNK1 0.0248 17 H1 -0.8679 1.6500 -0.8785 H 1 UNK1 0.0248 18 H2 -0.7336 1.7408 0.8941 H 1 UNK1 0.0248 19 H3 -2.0275 -0.5832 -0.7293 H 1 UNK1 0.0248 20 H4 -1.2805 -1.9000 0.2068 H 1 UNK1 0.0248 21 H5 -1.9456 -0.4780 1.0457 H 1 UNK1 0.0248 22 H6 2.2276 -1.5109 -2.9088 H 1 UNK1 0.0433 23 H7 3.6711 -1.2757 -1.8944 H 1 UNK1 0.0433 24 H8 2.7827 -2.8169 -1.8344 H 1 UNK1 0.0433 25 H9 5.8729 -3.6975 -1.2057 H 1 UNK1 0.1517 26 H10 7.8963 -3.4597 0.7503 H 1 UNK1 0.0427 27 H11 7.0241 -4.9862 1.0283 H 1 UNK1 0.0427 28 H12 7.8501 -4.7029 -0.5227 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 15 1 6 2 3 1 7 2 4 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 8 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 9 2 19 8 15 1 20 9 10 1 21 10 11 1 22 11 12 2 23 11 13 am 24 13 14 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD01887 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1107 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK1 -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK1 -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK1 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK1 -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK1 -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK1 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK1 -0.1063 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK1 0.0123 11 C5 0.0303 -3.5469 -2.1054 C.3 1 UNK1 0.0441 12 C6 0.0539 -4.9327 -1.6095 C.1 1 UNK1 0.0633 13 N2 0.0721 -6.0022 -1.2269 N.1 1 UNK1 -0.1965 14 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0299 15 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0299 16 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0299 17 H3 0.0346 0.7812 4.5615 H 1 UNK1 0.1517 18 H4 -0.8113 -1.6325 5.7595 H 1 UNK1 0.0427 19 H5 0.9684 -1.6083 5.7426 H 1 UNK1 0.0427 20 H6 0.0690 -0.3322 6.5976 H 1 UNK1 0.0427 21 H7 0.9263 -2.7376 -0.3213 H 1 UNK1 0.0390 22 H8 -0.8534 -2.7618 -0.3044 H 1 UNK1 0.0390 23 H9 -0.8676 -3.3901 -2.7031 H 1 UNK1 0.0426 24 H10 0.9122 -3.3659 -2.7200 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 9 1 7 3 4 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 17 1 13 8 18 1 14 8 19 1 15 8 20 1 16 9 10 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 11 23 1 22 11 24 1 23 12 13 3 @MOLECULE FDBD01888 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0764 1.0577 9.1809 C.3 1 UNK1 -0.0130 2 C1 0.0606 -0.4443 9.0594 C.2 1 UNK1 0.1104 3 N -0.0564 -0.9980 7.8961 N.2 1 UNK1 -0.0712 4 O -0.2487 -0.3091 6.9102 O.3 1 UNK1 -0.2977 5 C2 -0.2575 -0.9355 5.7194 C.2 1 UNK1 0.4392 6 O1 -0.1711 -2.1467 5.6693 O.2 1 UNK1 -0.2229 7 N1 -0.3621 -0.2197 4.5822 N.am 1 UNK1 -0.1962 8 C3 -0.4800 -0.9057 3.2931 C.3 1 UNK1 0.0193 9 S -0.3575 1.4352 4.6421 S.3 1 UNK1 0.0605 10 N2 -1.9700 1.8116 4.6660 N.am 1 UNK1 -0.1962 11 C4 -2.6570 2.0098 5.9446 C.3 1 UNK1 0.0193 12 C5 -2.6503 1.9356 3.5091 C.2 1 UNK1 0.4392 13 O2 -3.8124 2.2907 3.5226 O.2 1 UNK1 -0.2229 14 O3 -2.0427 1.6661 2.3392 O.3 1 UNK1 -0.2977 15 N3 -2.7325 1.7046 1.3361 N.2 1 UNK1 -0.0712 16 C6 -2.2301 1.3688 0.1922 C.2 1 UNK1 0.1104 17 C7 -0.7623 1.0466 0.0793 C.3 1 UNK1 -0.0130 18 S1 -3.2619 1.2883 -1.2338 S.3 1 UNK1 -0.1107 19 C8 -4.8481 1.7611 -0.5011 C.3 1 UNK1 -0.0123 20 S2 0.2015 -1.4464 10.5019 S.3 1 UNK1 -0.1107 21 C9 0.1228 -3.0913 9.7508 C.3 1 UNK1 -0.0123 22 H -0.0191 1.4952 8.2091 H 1 UNK1 0.0299 23 H1 0.9991 1.3700 9.6235 H 1 UNK1 0.0299 24 H2 -0.7396 1.3744 9.7964 H 1 UNK1 0.0299 25 H3 -0.4651 -1.9641 3.4496 H 1 UNK1 0.0440 26 H4 0.3395 -0.6266 2.6643 H 1 UNK1 0.0440 27 H5 -1.4005 -0.6275 2.8239 H 1 UNK1 0.0440 28 H6 -1.9631 1.8721 6.7474 H 1 UNK1 0.0440 29 H7 -3.4530 1.3005 6.0355 H 1 UNK1 0.0440 30 H8 -3.0567 3.0015 5.9848 H 1 UNK1 0.0440 31 H9 -0.3000 1.1481 1.0389 H 1 UNK1 0.0299 32 H10 -0.3012 1.7209 -0.6118 H 1 UNK1 0.0299 33 H11 -0.6434 0.0420 -0.2694 H 1 UNK1 0.0299 34 H12 -5.6047 1.7610 -1.2578 H 1 UNK1 0.0344 35 H13 -4.7675 2.7403 -0.0774 H 1 UNK1 0.0344 36 H14 -5.1098 1.0614 0.2650 H 1 UNK1 0.0344 37 H15 0.1969 -3.8363 10.5152 H 1 UNK1 0.0344 38 H16 0.9318 -3.2071 9.0602 H 1 UNK1 0.0344 39 H17 -0.8069 -3.2028 9.2330 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 2 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 2 7 5 7 am 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 16 17 1 18 16 18 1 19 18 19 1 20 20 21 1 21 1 22 1 22 1 23 1 23 1 24 1 24 8 25 1 25 8 26 1 26 8 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 17 31 1 31 17 32 1 32 17 33 1 33 19 34 1 34 19 35 1 35 19 36 1 36 21 37 1 37 21 38 1 38 21 39 1 @MOLECULE FDBD01889 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1363 1.5176 -0.0519 C.3 1 UNK1 -0.0548 2 C1 0.0357 -0.0010 0.0194 C.3 1 UNK1 0.0045 3 C2 0.8979 -0.3603 1.2311 C.3 1 UNK1 -0.0548 4 C3 -1.3366 -0.6638 0.1553 C.3 1 UNK1 -0.0548 5 C4 0.7074 -0.4901 -1.2379 C.2 1 UNK1 0.0734 6 N 1.0896 0.3476 -2.1264 N.2 1 UNK1 -0.0807 7 O 0.8038 1.5264 -2.0151 O.3 1 UNK1 -0.2991 8 C5 1.2366 2.3544 -2.9844 C.2 1 UNK1 0.4257 9 O1 1.8815 1.9149 -3.9159 O.2 1 UNK1 -0.2241 10 N1 0.9547 3.6709 -2.9216 N.am 1 UNK1 -0.2824 11 C6 1.4257 4.5720 -3.9764 C.3 1 UNK1 0.0033 12 C7 0.9291 -1.9657 -1.4486 C.3 1 UNK1 0.0355 13 S 1.7531 -2.2318 -3.0426 S.3 1 UNK1 -0.1581 14 C8 1.9304 -4.0357 -3.1142 C.3 1 UNK1 -0.0178 15 H 0.8414 1.9898 -0.1488 H 1 UNK1 0.0238 16 H1 -0.7505 1.7736 -0.9152 H 1 UNK1 0.0238 17 H2 -0.6221 1.8714 0.8574 H 1 UNK1 0.0238 18 H3 0.4120 -0.0066 2.1405 H 1 UNK1 0.0238 19 H4 1.0204 -1.4422 1.2819 H 1 UNK1 0.0238 20 H5 1.8755 0.1119 1.1343 H 1 UNK1 0.0238 21 H6 -1.9508 -0.4078 -0.7080 H 1 UNK1 0.0238 22 H7 -1.2141 -1.7457 0.2061 H 1 UNK1 0.0238 23 H8 -1.8225 -0.3101 1.0646 H 1 UNK1 0.0238 24 H9 0.4400 4.0217 -2.1781 H 1 UNK1 0.1517 25 H10 1.1035 5.5896 -3.7555 H 1 UNK1 0.0427 26 H11 2.5141 4.5377 -4.0243 H 1 UNK1 0.0427 27 H12 1.0098 4.2590 -4.9341 H 1 UNK1 0.0427 28 H13 1.5546 -2.3574 -0.6464 H 1 UNK1 0.0438 29 H14 -0.0311 -2.4815 -1.4454 H 1 UNK1 0.0438 30 H15 2.4218 -4.3158 -4.0460 H 1 UNK1 0.0341 31 H16 2.5308 -4.3756 -2.2703 H 1 UNK1 0.0341 32 H17 0.9450 -4.4997 -3.0693 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 21 1 12 4 22 1 13 4 23 1 14 5 6 2 15 5 12 1 16 6 7 1 17 7 8 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 14 1 29 14 30 1 30 14 31 1 31 14 32 1 @MOLECULE FDBD01890 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6616 1.6296 0.3277 C.2 1 UNK1 -0.1012 2 C1 -0.6886 0.3216 0.2602 C.2 1 UNK1 -0.0740 3 C2 0.5775 -0.4446 -0.0245 C.3 1 UNK1 0.0304 4 N 0.7975 -1.4380 1.0351 N.pl3 1 UNK1 -0.3220 5 C3 -0.2477 -2.4700 1.0143 C.3 1 UNK1 0.0304 6 C4 -0.2456 -3.2136 2.3251 C.2 1 UNK1 -0.0740 7 C5 -1.3453 -3.2982 3.0319 C.2 1 UNK1 -0.1012 8 C6 2.0695 -2.0104 0.9293 C.ar 1 UNK1 0.0363 9 C7 2.4856 -2.5610 -0.2758 C.ar 1 UNK1 -0.0257 10 C8 1.5671 -2.5416 -1.4704 C.3 1 UNK1 -0.0378 11 C9 3.7414 -3.1260 -0.3793 C.ar 1 UNK1 -0.0145 12 C10 4.5871 -3.1436 0.7200 C.ar 1 UNK1 0.1338 13 C11 4.1724 -2.5938 1.9241 C.ar 1 UNK1 -0.0145 14 C12 2.9191 -2.0234 2.0278 C.ar 1 UNK1 -0.0257 15 C13 2.4687 -1.4262 3.3361 C.3 1 UNK1 -0.0378 16 O 5.8237 -3.7006 0.6173 O.3 1 UNK1 -0.4115 17 C14 5.9915 -4.9211 1.1609 C.2 1 UNK1 0.4053 18 O1 5.0387 -5.5157 1.6250 O.2 1 UNK1 -0.2260 19 N1 7.2161 -5.4832 1.1903 N.am 1 UNK1 -0.2839 20 C15 7.3986 -6.8110 1.7817 C.3 1 UNK1 0.0032 21 H 0.2681 2.1588 0.1792 H 1 UNK1 0.0532 22 H1 -1.5698 2.1789 0.5273 H 1 UNK1 0.0532 23 H2 -1.6182 -0.2077 0.4086 H 1 UNK1 0.0582 24 H3 0.4870 -0.9518 -0.9850 H 1 UNK1 0.0507 25 H4 1.4205 0.2457 -0.0561 H 1 UNK1 0.0507 26 H5 -1.2196 -1.9999 0.8648 H 1 UNK1 0.0507 27 H6 -0.0527 -3.1682 0.2002 H 1 UNK1 0.0507 28 H7 0.6626 -3.6767 2.6817 H 1 UNK1 0.0582 29 H8 -1.3438 -3.8310 3.9713 H 1 UNK1 0.0532 30 H9 -2.2534 -2.8351 2.6752 H 1 UNK1 0.0532 31 H10 1.7389 -1.6321 -2.0460 H 1 UNK1 0.0278 32 H11 1.7670 -3.4111 -2.0966 H 1 UNK1 0.0278 33 H12 0.5311 -2.5676 -1.1326 H 1 UNK1 0.0278 34 H13 4.0650 -3.5545 -1.3163 H 1 UNK1 0.0657 35 H14 4.8315 -2.6080 2.7795 H 1 UNK1 0.0657 36 H15 2.7504 -0.3738 3.3712 H 1 UNK1 0.0278 37 H16 1.3858 -1.5156 3.4226 H 1 UNK1 0.0278 38 H17 2.9441 -1.9573 4.1607 H 1 UNK1 0.0278 39 H18 7.9766 -5.0085 0.8198 H 1 UNK1 0.1517 40 H19 7.0945 -6.7876 2.8281 H 1 UNK1 0.0427 41 H20 6.7890 -7.5359 1.2423 H 1 UNK1 0.0427 42 H21 8.4482 -7.0974 1.7147 H 1 UNK1 0.0427 @BOND 1 1 2 2 2 1 21 1 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 1 7 3 24 1 8 3 25 1 9 4 5 1 10 4 8 1 11 5 6 1 12 5 26 1 13 5 27 1 14 6 7 2 15 6 28 1 16 7 29 1 17 7 30 1 18 8 14 ar 19 8 9 ar 20 9 10 1 21 9 11 ar 22 10 31 1 23 10 32 1 24 10 33 1 25 11 12 ar 26 11 34 1 27 12 13 ar 28 12 16 1 29 13 14 ar 30 13 35 1 31 14 15 1 32 15 36 1 33 15 37 1 34 15 38 1 35 16 17 1 36 17 18 2 37 17 19 am 38 19 20 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 @MOLECULE FDBD01891 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0057 1.6734 -0.5971 C.3 1 UNK1 -0.0378 2 C1 -0.5775 0.2415 -0.4034 C.ar 1 UNK1 -0.0260 3 C2 -0.4708 -0.6010 -1.4925 C.ar 1 UNK1 -0.0145 4 C3 -0.0772 -1.9188 -1.3144 C.ar 1 UNK1 0.1336 5 C4 0.2096 -2.3921 -0.0423 C.ar 1 UNK1 -0.0174 6 C5 0.1040 -1.5512 1.0477 C.ar 1 UNK1 -0.0369 7 C6 -0.2846 -0.2296 0.8696 C.ar 1 UNK1 0.0324 8 N -0.3915 0.6232 1.9732 N.pl3 1 UNK1 -0.3358 9 C7 -1.3774 0.1160 2.9369 C.3 1 UNK1 0.0004 10 C8 0.9158 0.8226 2.6130 C.3 1 UNK1 0.0004 11 O 0.0272 -2.7480 -2.3876 O.3 1 UNK1 -0.4115 12 C9 1.1088 -2.5955 -3.1750 C.2 1 UNK1 0.4053 13 O1 1.9833 -1.8123 -2.8611 O.2 1 UNK1 -0.2260 14 N1 1.2215 -3.3115 -4.3113 N.am 1 UNK1 -0.2839 15 C10 2.3982 -3.1456 -5.1680 C.3 1 UNK1 0.0032 16 H -0.1270 2.2955 -0.7672 H 1 UNK1 0.0278 17 H1 -1.6706 1.7404 -1.4582 H 1 UNK1 0.0278 18 H2 -1.5292 2.0198 0.2940 H 1 UNK1 0.0278 19 H3 -0.6943 -0.2335 -2.4832 H 1 UNK1 0.0657 20 H4 0.5154 -3.4187 0.0955 H 1 UNK1 0.0655 21 H5 0.3270 -1.9199 2.0380 H 1 UNK1 0.0637 22 H6 -1.0706 -0.8701 3.2857 H 1 UNK1 0.0428 23 H7 -1.4406 0.7979 3.7850 H 1 UNK1 0.0428 24 H8 -2.3525 0.0439 2.4552 H 1 UNK1 0.0428 25 H9 1.6077 1.2642 1.8958 H 1 UNK1 0.0428 26 H10 0.8039 1.4895 3.4679 H 1 UNK1 0.0428 27 H11 1.3056 -0.1379 2.9500 H 1 UNK1 0.0428 28 H12 0.5234 -3.9366 -4.5619 H 1 UNK1 0.1517 29 H13 2.3127 -3.8020 -6.0339 H 1 UNK1 0.0427 30 H14 2.4614 -2.1099 -5.5020 H 1 UNK1 0.0427 31 H15 3.2962 -3.4013 -4.6055 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 19 1 9 4 5 ar 10 4 11 1 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 21 1 15 7 8 1 16 8 9 1 17 8 10 1 18 9 22 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 12 1 25 12 13 2 26 12 14 am 27 14 15 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD01892 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8367 -0.1900 -1.2753 C.3 1 UNK1 -0.0647 2 C1 0.0963 0.1840 0.0103 C.3 1 UNK1 -0.0491 3 C2 0.7262 -0.5526 1.1942 C.3 1 UNK1 -0.0162 4 C3 0.0690 -0.0844 2.4942 C.3 1 UNK1 -0.0491 5 C4 0.7950 -0.7101 3.6868 C.3 1 UNK1 -0.0647 6 C5 0.5173 -2.0361 1.0316 C.ar 1 UNK1 -0.0408 7 C6 -0.7647 -2.5491 0.9564 C.ar 1 UNK1 -0.0581 8 C7 -0.9597 -3.9096 0.8072 C.ar 1 UNK1 -0.0580 9 C8 0.1266 -4.7603 0.7334 C.ar 1 UNK1 -0.0192 10 C9 1.4134 -4.2482 0.8087 C.ar 1 UNK1 0.1335 11 C10 1.6065 -2.8818 0.9522 C.ar 1 UNK1 -0.0157 12 O 2.4837 -5.0832 0.7367 O.3 1 UNK1 -0.4115 13 C11 2.8023 -5.5654 -0.4797 C.2 1 UNK1 0.4053 14 O1 2.0911 -5.3230 -1.4348 O.2 1 UNK1 -0.2260 15 N 3.9098 -6.3170 -0.6378 N.am 1 UNK1 -0.2839 16 C12 4.2564 -6.8415 -1.9610 C.3 1 UNK1 0.0032 17 H 0.8376 -1.2737 -1.3920 H 1 UNK1 0.0230 18 H1 0.3361 0.2670 -2.1290 H 1 UNK1 0.0230 19 H2 1.8640 0.1704 -1.2209 H 1 UNK1 0.0230 20 H3 0.1685 1.2596 0.1714 H 1 UNK1 0.0268 21 H4 -0.9522 -0.1006 -0.0784 H 1 UNK1 0.0268 22 H5 1.7942 -0.3377 1.2292 H 1 UNK1 0.0349 23 H6 0.1294 1.0019 2.5611 H 1 UNK1 0.0268 24 H7 -0.9768 -0.3914 2.5036 H 1 UNK1 0.0268 25 H8 1.8184 -0.3370 3.7256 H 1 UNK1 0.0230 26 H9 0.2763 -0.4446 4.6079 H 1 UNK1 0.0230 27 H10 0.8076 -1.7944 3.5764 H 1 UNK1 0.0230 28 H11 -1.6151 -1.8858 1.0146 H 1 UNK1 0.0620 29 H12 -1.9619 -4.3078 0.7487 H 1 UNK1 0.0619 30 H13 -0.0262 -5.8231 0.6176 H 1 UNK1 0.0654 31 H14 2.6075 -2.4806 1.0110 H 1 UNK1 0.0657 32 H15 4.4775 -6.5105 0.1246 H 1 UNK1 0.1517 33 H16 5.1771 -7.4209 -1.8925 H 1 UNK1 0.0427 34 H17 3.4505 -7.4813 -2.3207 H 1 UNK1 0.0427 35 H18 4.3994 -6.0127 -2.6544 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 6 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 25 1 15 5 26 1 16 5 27 1 17 6 11 ar 18 6 7 ar 19 7 8 ar 20 7 28 1 21 8 9 ar 22 8 29 1 23 9 10 ar 24 9 30 1 25 10 11 ar 26 10 12 1 27 11 31 1 28 12 13 1 29 13 14 2 30 13 15 am 31 15 16 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD01893 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6662 0.6979 -0.3776 C.3 1 UNK1 -0.0560 2 C1 -0.2120 -0.7631 -0.3677 C.3 1 UNK1 -0.0125 3 C2 0.4614 -1.0788 0.9693 C.3 1 UNK1 -0.0560 4 C3 -1.4256 -1.6757 -0.5556 C.3 1 UNK1 -0.0560 5 C4 0.7673 -0.9923 -1.4899 C.ar 1 UNK1 -0.0382 6 C5 1.3137 -2.2475 -1.6843 C.ar 1 UNK1 -0.0541 7 C6 2.2122 -2.4611 -2.7133 C.ar 1 UNK1 -0.0382 8 C7 2.5661 -1.4203 -3.5500 C.ar 1 UNK1 -0.0155 9 C8 2.0193 -0.1601 -3.3570 C.ar 1 UNK1 0.1338 10 C9 1.1141 0.0504 -2.3271 C.ar 1 UNK1 -0.0155 11 O 2.3663 0.8658 -4.1787 O.3 1 UNK1 -0.4115 12 C10 1.8118 0.8806 -5.4059 C.2 1 UNK1 0.4053 13 O1 0.9684 0.0573 -5.7015 O.2 1 UNK1 -0.2260 14 N 2.1922 1.8087 -6.3061 N.am 1 UNK1 -0.2839 15 C11 1.5890 1.8249 -7.6410 C.3 1 UNK1 0.0032 16 C12 2.8062 -3.8302 -2.9221 C.3 1 UNK1 -0.0125 17 C13 1.6860 -4.8361 -3.1943 C.3 1 UNK1 -0.0560 18 C14 3.7614 -3.7950 -4.1168 C.3 1 UNK1 -0.0560 19 C15 3.5744 -4.2496 -1.6671 C.3 1 UNK1 -0.0560 20 H 0.1984 1.3480 -0.2438 H 1 UNK1 0.0238 21 H1 -1.1459 0.9229 -1.3301 H 1 UNK1 0.0238 22 H2 -1.3745 0.8637 0.4341 H 1 UNK1 0.0238 23 H3 -0.2470 -0.9131 1.7810 H 1 UNK1 0.0238 24 H4 0.7849 -2.1197 0.9763 H 1 UNK1 0.0238 25 H5 1.3260 -0.4287 1.1032 H 1 UNK1 0.0238 26 H6 -1.9054 -1.4507 -1.5081 H 1 UNK1 0.0238 27 H7 -1.1021 -2.7165 -0.5486 H 1 UNK1 0.0238 28 H8 -2.1340 -1.5099 0.2561 H 1 UNK1 0.0238 29 H9 1.0385 -3.0623 -1.0311 H 1 UNK1 0.0623 30 H10 3.2682 -1.5875 -4.3534 H 1 UNK1 0.0657 31 H11 0.6870 1.0307 -2.1749 H 1 UNK1 0.0657 32 H12 2.8655 2.4660 -6.0701 H 1 UNK1 0.1517 33 H13 0.5125 1.9706 -7.5515 H 1 UNK1 0.0427 34 H14 2.0186 2.6395 -8.2241 H 1 UNK1 0.0427 35 H15 1.7870 0.8767 -8.1407 H 1 UNK1 0.0427 36 H16 1.1387 -4.5373 -4.0883 H 1 UNK1 0.0238 37 H17 2.1156 -5.8264 -3.3452 H 1 UNK1 0.0238 38 H18 1.0055 -4.8612 -2.3431 H 1 UNK1 0.0238 39 H19 4.5595 -3.0784 -3.9229 H 1 UNK1 0.0238 40 H20 4.1911 -4.7853 -4.2678 H 1 UNK1 0.0238 41 H21 3.2141 -3.4962 -5.0108 H 1 UNK1 0.0238 42 H22 2.8939 -4.2747 -0.8160 H 1 UNK1 0.0238 43 H23 4.0041 -5.2399 -1.8181 H 1 UNK1 0.0238 44 H24 4.3725 -3.5330 -1.4732 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 26 1 12 4 27 1 13 4 28 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 29 1 18 7 8 ar 19 7 16 1 20 8 9 ar 21 8 30 1 22 9 10 ar 23 9 11 1 24 10 31 1 25 11 12 1 26 12 13 2 27 12 14 am 28 14 15 1 29 14 32 1 30 15 33 1 31 15 34 1 32 15 35 1 33 16 17 1 34 16 18 1 35 16 19 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE FDBD01894 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0257 1.5027 -0.0302 C.3 1 UNK1 -0.0394 2 C1 -0.0033 -0.0041 -0.0276 C.ar 1 UNK1 -0.0459 3 C2 -0.1272 -0.6982 -1.2172 C.ar 1 UNK1 -0.0366 4 C3 -0.1070 -2.0803 -1.2173 C.ar 1 UNK1 0.0836 5 C4 0.0378 -2.7709 -0.0216 C.ar 1 UNK1 0.1517 6 C5 0.1618 -2.0717 1.1694 C.ar 1 UNK1 -0.0145 7 C6 0.1466 -0.6899 1.1632 C.ar 1 UNK1 -0.0440 8 C7 0.2813 0.0701 2.4576 C.3 1 UNK1 -0.0393 9 O 0.0576 -4.1303 -0.0184 O.3 1 UNK1 -0.4101 10 C8 1.2463 -4.7250 -0.2351 C.2 1 UNK1 0.4054 11 O1 2.2222 -4.0525 -0.5033 O.2 1 UNK1 -0.2260 12 N 1.3536 -6.0661 -0.1545 N.am 1 UNK1 -0.2839 13 C9 2.6467 -6.7130 -0.3902 C.3 1 UNK1 0.0032 14 Cl -0.2631 -2.9515 -2.7107 Cl 1 UNK1 -0.0797 15 H 0.9895 1.8809 -0.1507 H 1 UNK1 0.0278 16 H1 -0.6451 1.8555 -0.8547 H 1 UNK1 0.0278 17 H2 -0.4375 1.8616 0.9131 H 1 UNK1 0.0278 18 H3 -0.2402 -0.1601 -2.1468 H 1 UNK1 0.0636 19 H4 0.2746 -2.6067 2.1008 H 1 UNK1 0.0657 20 H5 1.3352 0.2640 2.6570 H 1 UNK1 0.0278 21 H6 -0.2540 1.0164 2.3807 H 1 UNK1 0.0278 22 H7 -0.1397 -0.5205 3.2712 H 1 UNK1 0.0278 23 H8 0.5746 -6.6029 0.0596 H 1 UNK1 0.1517 24 H9 2.9904 -6.4814 -1.3984 H 1 UNK1 0.0427 25 H10 3.3737 -6.3466 0.3346 H 1 UNK1 0.0427 26 H11 2.5382 -7.7922 -0.2822 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 20 1 17 8 21 1 18 8 22 1 19 9 10 1 20 10 11 2 21 10 12 am 22 12 13 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBD01895 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2526 -0.9494 -2.4866 C.3 1 UNK1 0.0032 2 N 0.6122 -1.1926 -1.1916 N.am 1 UNK1 -0.2838 3 C1 -0.5783 -1.8221 -1.1363 C.2 1 UNK1 0.4055 4 O -1.1203 -2.1879 -2.1605 O.2 1 UNK1 -0.2260 5 O1 -1.1669 -2.0457 0.0540 O.3 1 UNK1 -0.4078 6 C2 -2.4129 -2.5907 0.0339 C.ar 1 UNK1 0.1747 7 C3 -3.5270 -1.7829 0.1973 C.ar 1 UNK1 -0.0155 8 C4 -4.7925 -2.3382 0.1762 C.ar 1 UNK1 -0.0581 9 C5 -4.9506 -3.6995 -0.0073 C.ar 1 UNK1 -0.0581 10 C6 -3.8436 -4.5112 -0.1704 C.ar 1 UNK1 -0.0161 11 C7 -2.5722 -3.9599 -0.1565 C.ar 1 UNK1 0.1661 12 O2 -1.4822 -4.7568 -0.3172 O.3 1 UNK1 -0.4587 13 C8 -1.7094 -6.1672 -0.3538 C.3 1 UNK1 0.2151 14 C9 -0.5718 -6.8473 -1.1181 C.3 1 UNK1 0.0850 15 Cl 0.9939 -6.5121 -0.2892 Cl 1 UNK1 -0.1190 16 O3 -1.7582 -6.6766 0.9804 O.3 1 UNK1 -0.3440 17 C10 -2.9659 -6.3649 1.6778 C.3 1 UNK1 0.0405 18 H 2.2002 -0.4333 -2.3320 H 1 UNK1 0.0427 19 H1 1.4344 -1.9008 -2.9864 H 1 UNK1 0.0427 20 H2 0.5999 -0.3330 -3.1047 H 1 UNK1 0.0427 21 H3 1.0449 -0.9006 -0.3741 H 1 UNK1 0.1517 22 H4 -3.4063 -0.7194 0.3415 H 1 UNK1 0.0655 23 H5 -5.6599 -1.7075 0.3036 H 1 UNK1 0.0619 24 H6 -5.9411 -4.1297 -0.0228 H 1 UNK1 0.0619 25 H7 -3.9698 -5.5743 -0.3129 H 1 UNK1 0.0655 26 H8 -2.6559 -6.3698 -0.8549 H 1 UNK1 0.1068 27 H9 -0.7451 -7.9231 -1.1460 H 1 UNK1 0.0491 28 H10 -0.5346 -6.4588 -2.1358 H 1 UNK1 0.0491 29 H11 -3.0341 -5.2867 1.8223 H 1 UNK1 0.0525 30 H12 -3.8208 -6.7082 1.0952 H 1 UNK1 0.0525 31 H13 -2.9640 -6.8621 2.6478 H 1 UNK1 0.0525 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 am 6 2 21 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 22 1 14 8 9 ar 15 8 23 1 16 9 10 ar 17 9 24 1 18 10 11 ar 19 10 25 1 20 11 12 1 21 12 13 1 22 13 14 1 23 13 16 1 24 13 26 1 25 14 15 1 26 14 27 1 27 14 28 1 28 16 17 1 29 17 29 1 30 17 30 1 31 17 31 1 @MOLECULE FDBD01896 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6577 -0.7968 2.2800 C.3 1 UNK1 0.0032 2 N 0.8228 -1.1221 1.1210 N.am 1 UNK1 -0.2839 3 C1 1.3708 -1.7121 0.0401 C.2 1 UNK1 0.4054 4 O 2.5573 -1.9742 0.0271 O.2 1 UNK1 -0.2260 5 O1 0.6033 -2.0111 -1.0254 O.3 1 UNK1 -0.4101 6 C2 1.2343 -2.5181 -2.1177 C.ar 1 UNK1 0.1514 7 C3 1.6394 -1.6733 -3.1405 C.ar 1 UNK1 -0.0177 8 C4 2.2804 -2.1907 -4.2496 C.ar 1 UNK1 -0.0582 9 C5 2.5186 -3.5498 -4.3411 C.ar 1 UNK1 -0.0602 10 C6 2.1162 -4.3946 -3.3235 C.ar 1 UNK1 -0.0398 11 C7 1.4794 -3.8813 -2.2088 C.ar 1 UNK1 0.0833 12 Cl 0.9747 -4.9422 -0.9307 Cl 1 UNK1 -0.0797 13 H 2.1021 -1.7102 2.6755 H 1 UNK1 0.0427 14 H1 2.4479 -0.1098 1.9773 H 1 UNK1 0.0427 15 H2 1.0442 -0.3285 3.0497 H 1 UNK1 0.0427 16 H3 -0.1243 -0.9129 1.1314 H 1 UNK1 0.1517 17 H4 1.4535 -0.6118 -3.0702 H 1 UNK1 0.0655 18 H5 2.5955 -1.5331 -5.0462 H 1 UNK1 0.0619 19 H6 3.0195 -3.9520 -5.2092 H 1 UNK1 0.0618 20 H7 2.3034 -5.4557 -3.3973 H 1 UNK1 0.0633 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 am 6 2 16 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 17 1 14 8 9 ar 15 8 18 1 16 9 10 ar 17 9 19 1 18 10 11 ar 19 10 20 1 20 11 12 1 @MOLECULE FDBD01897 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0549 1.5131 0.0179 C.3 1 UNK1 -0.0362 2 C1 -0.0161 0.0067 0.0024 C.ar 1 UNK1 -0.0080 3 C2 -0.0130 -0.6725 -1.2008 C.ar 1 UNK1 -0.0554 4 C3 0.0221 -2.0544 -1.2158 C.ar 1 UNK1 -0.0613 5 C4 0.0542 -2.7604 -0.0271 C.ar 1 UNK1 -0.0583 6 C5 0.0513 -2.0860 1.1783 C.ar 1 UNK1 -0.0189 7 C6 0.0223 -0.6990 1.1958 C.ar 1 UNK1 0.1361 8 O 0.0194 -0.0330 2.3809 O.3 1 UNK1 -0.4113 9 C7 1.2123 0.3704 2.8585 C.2 1 UNK1 0.4054 10 O1 2.2354 0.0517 2.2855 O.2 1 UNK1 -0.2260 11 N 1.2713 1.1275 3.9720 N.am 1 UNK1 -0.2839 12 C8 2.5689 1.5663 4.4915 C.3 1 UNK1 0.0032 13 H 0.9629 1.9030 0.0044 H 1 UNK1 0.0279 14 H1 -0.5931 1.8718 -0.8595 H 1 UNK1 0.0279 15 H2 -0.5626 1.8542 0.9201 H 1 UNK1 0.0279 16 H3 -0.0384 -0.1233 -2.1305 H 1 UNK1 0.0621 17 H4 0.0241 -2.5835 -2.1573 H 1 UNK1 0.0618 18 H5 0.0812 -3.8399 -0.0413 H 1 UNK1 0.0619 19 H6 0.0757 -2.6378 2.1064 H 1 UNK1 0.0654 20 H7 0.4546 1.3818 4.4294 H 1 UNK1 0.1517 21 H8 3.1770 0.6946 4.7332 H 1 UNK1 0.0427 22 H9 3.0779 2.1667 3.7376 H 1 UNK1 0.0427 23 H10 2.4171 2.1640 5.3903 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 4 17 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD01898 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6575 -0.7923 2.2784 C.3 1 UNK1 0.0032 2 N 0.8220 -1.1231 1.1215 N.am 1 UNK1 -0.2839 3 C1 1.3715 -1.7071 0.0382 C.2 1 UNK1 0.4054 4 O 2.5601 -1.9593 0.0213 O.2 1 UNK1 -0.2260 5 O1 0.6033 -2.0111 -1.0254 O.3 1 UNK1 -0.4111 6 C2 1.2343 -2.5181 -2.1176 C.ar 1 UNK1 0.1412 7 C3 1.6394 -1.6730 -3.1406 C.ar 1 UNK1 -0.0187 8 C4 2.2802 -2.1905 -4.2494 C.ar 1 UNK1 -0.0583 9 C5 2.5177 -3.5498 -4.3404 C.ar 1 UNK1 -0.0611 10 C6 2.1146 -4.3940 -3.3226 C.ar 1 UNK1 -0.0503 11 C7 1.4791 -3.8803 -2.2084 C.ar 1 UNK1 0.0502 12 C8 1.0399 -4.8011 -1.0992 C.3 1 UNK1 0.1889 13 O2 -0.3798 -5.0473 -1.1911 O.3 1 UNK1 -0.3448 14 C9 -0.5498 -6.2852 -0.4588 C.3 1 UNK1 0.0744 15 C10 0.7269 -7.0766 -0.8185 C.3 1 UNK1 0.0744 16 O3 1.6783 -6.0820 -1.2380 O.3 1 UNK1 -0.3448 17 H 2.1107 -1.7024 2.6714 H 1 UNK1 0.0427 18 H1 2.4411 -0.0984 1.9742 H 1 UNK1 0.0427 19 H2 1.0425 -0.3300 3.0505 H 1 UNK1 0.0427 20 H3 -0.1268 -0.9217 1.1350 H 1 UNK1 0.1517 21 H4 1.4535 -0.6114 -3.0703 H 1 UNK1 0.0654 22 H5 2.5958 -1.5331 -5.0460 H 1 UNK1 0.0619 23 H6 3.0186 -3.9526 -5.2083 H 1 UNK1 0.0618 24 H7 2.3006 -5.4553 -3.3963 H 1 UNK1 0.0623 25 H8 1.2836 -4.3638 -0.1310 H 1 UNK1 0.0966 26 H9 -0.5969 -6.0957 0.6136 H 1 UNK1 0.0584 27 H10 -1.4402 -6.8148 -0.7975 H 1 UNK1 0.0584 28 H11 1.0992 -7.6119 0.0550 H 1 UNK1 0.0584 29 H12 0.5239 -7.7731 -1.6320 H 1 UNK1 0.0584 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 am 6 2 20 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 24 1 20 11 12 1 21 12 16 1 22 12 13 1 23 12 25 1 24 13 14 1 25 14 15 1 26 14 26 1 27 14 27 1 28 15 16 1 29 15 28 1 30 15 29 1 @MOLECULE FDBD01899 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5442 1.6057 -1.0640 C.3 1 UNK1 -0.0559 2 C1 0.5100 0.0914 -0.8481 C.3 1 UNK1 -0.0045 3 S 0.8861 -0.7508 -2.4101 S.3 1 UNK1 -0.1255 4 C2 0.8017 -2.4553 -1.9717 C.ar 1 UNK1 0.0081 5 C3 0.4936 -2.8233 -0.6678 C.ar 1 UNK1 -0.0448 6 C4 0.4278 -4.1593 -0.3255 C.ar 1 UNK1 -0.0181 7 C5 0.6696 -5.1339 -1.2825 C.ar 1 UNK1 0.1333 8 C6 0.9778 -4.7676 -2.5845 C.ar 1 UNK1 -0.0181 9 C7 1.0377 -3.4324 -2.9308 C.ar 1 UNK1 -0.0448 10 O 0.6050 -6.4497 -0.9440 O.3 1 UNK1 -0.4116 11 C8 1.7743 -7.0983 -0.7856 C.2 1 UNK1 0.4053 12 O1 2.8223 -6.4866 -0.8515 O.2 1 UNK1 -0.2260 13 N 1.7825 -8.4260 -0.5539 N.am 1 UNK1 -0.2839 14 C9 3.0547 -9.1317 -0.3816 C.3 1 UNK1 0.0032 15 H 1.5357 1.9015 -1.4068 H 1 UNK1 0.0238 16 H1 -0.1970 1.8826 -1.8138 H 1 UNK1 0.0238 17 H2 0.3182 2.1118 -0.1255 H 1 UNK1 0.0238 18 H3 1.2512 -0.1855 -0.0984 H 1 UNK1 0.0377 19 H4 -0.4815 -0.2044 -0.5054 H 1 UNK1 0.0377 20 H5 0.3059 -2.0647 0.0776 H 1 UNK1 0.0630 21 H6 0.1883 -4.4456 0.6880 H 1 UNK1 0.0655 22 H7 1.1663 -5.5272 -3.3287 H 1 UNK1 0.0655 23 H8 1.2776 -3.1474 -3.9446 H 1 UNK1 0.0630 24 H9 0.9460 -8.9143 -0.5013 H 1 UNK1 0.1517 25 H10 3.6582 -9.0179 -1.2821 H 1 UNK1 0.0427 26 H11 3.5902 -8.7125 0.4702 H 1 UNK1 0.0427 27 H12 2.8621 -10.1899 -0.2047 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 22 1 19 9 23 1 20 10 11 1 21 11 12 2 22 11 13 am 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBD01900 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1504 2.2108 0.0885 C.3 1 UNK1 -0.0562 2 C1 0.8542 0.7113 0.1580 C.3 1 UNK1 -0.0088 3 S 1.4110 -0.0865 -1.3731 S.3 1 UNK1 -0.1562 4 C2 0.9815 -1.8285 -1.1050 C.3 1 UNK1 0.0223 5 C3 1.3877 -2.6372 -2.3099 C.ar 1 UNK1 0.0048 6 C4 0.5013 -2.8139 -3.3549 C.ar 1 UNK1 -0.0543 7 C5 0.8732 -3.5561 -4.4603 C.ar 1 UNK1 -0.0613 8 C6 2.1328 -4.1234 -4.5232 C.ar 1 UNK1 -0.0583 9 C7 3.0225 -3.9497 -3.4811 C.ar 1 UNK1 -0.0189 10 C8 2.6538 -3.2001 -2.3733 C.ar 1 UNK1 0.1372 11 O 3.5277 -3.0276 -1.3465 O.3 1 UNK1 -0.4113 12 C9 3.4308 -3.8832 -0.3109 C.2 1 UNK1 0.4054 13 O1 2.6539 -4.8160 -0.3641 O.2 1 UNK1 -0.2260 14 N 4.1955 -3.7048 0.7845 N.am 1 UNK1 -0.2839 15 C10 4.0901 -4.6354 1.9109 C.3 1 UNK1 0.0032 16 H 2.2228 2.3641 -0.0319 H 1 UNK1 0.0238 17 H1 0.6235 2.6463 -0.7605 H 1 UNK1 0.0238 18 H2 0.8159 2.6902 1.0085 H 1 UNK1 0.0238 19 H3 1.3811 0.2758 1.0070 H 1 UNK1 0.0374 20 H4 -0.2182 0.5580 0.2784 H 1 UNK1 0.0374 21 H5 1.5052 -2.2004 -0.2243 H 1 UNK1 0.0426 22 H6 -0.0941 -1.9182 -0.9529 H 1 UNK1 0.0426 23 H7 -0.4831 -2.3721 -3.3080 H 1 UNK1 0.0622 24 H8 0.1788 -3.6934 -5.2760 H 1 UNK1 0.0618 25 H9 2.4209 -4.7031 -5.3877 H 1 UNK1 0.0619 26 H10 4.0059 -4.3936 -3.5304 H 1 UNK1 0.0654 27 H11 4.8157 -2.9601 0.8269 H 1 UNK1 0.1517 28 H12 3.0708 -4.6248 2.2968 H 1 UNK1 0.0427 29 H13 4.3412 -5.6417 1.5756 H 1 UNK1 0.0427 30 H14 4.7800 -4.3323 2.6985 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 23 1 16 7 8 ar 17 7 24 1 18 8 9 ar 19 8 25 1 20 9 10 ar 21 9 26 1 22 10 11 1 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @MOLECULE FDBD01901 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4296 1.6575 -1.2370 C.3 1 UNK1 -0.0613 2 C1 -0.2932 0.2002 -0.7914 C.3 1 UNK1 -0.0304 3 C2 0.5615 -0.5496 -1.7805 C.ar 1 UNK1 -0.0439 4 C3 -0.0244 -1.1727 -2.8669 C.ar 1 UNK1 -0.0552 5 C4 0.7571 -1.8610 -3.7764 C.ar 1 UNK1 -0.0439 6 C5 0.1152 -2.5385 -4.9596 C.3 1 UNK1 -0.0304 7 C6 0.0565 -1.5624 -6.1363 C.3 1 UNK1 -0.0613 8 C7 2.1258 -1.9278 -3.6016 C.ar 1 UNK1 -0.0160 9 C8 2.7161 -1.3035 -2.5124 C.ar 1 UNK1 0.1337 10 C9 1.9304 -0.6090 -1.6042 C.ar 1 UNK1 -0.0160 11 O 4.0626 -1.3681 -2.3380 O.3 1 UNK1 -0.4115 12 C10 4.8195 -0.5778 -3.1231 C.2 1 UNK1 0.4053 13 O1 4.2908 0.2177 -3.8743 O.2 1 UNK1 -0.2260 14 N 6.1633 -0.6692 -3.0756 N.am 1 UNK1 -0.2839 15 C11 6.9866 0.1905 -3.9296 C.3 1 UNK1 0.0032 16 H 0.5578 2.1166 -1.2854 H 1 UNK1 0.0233 17 H1 -0.8961 1.6943 -2.2215 H 1 UNK1 0.0233 18 H2 -1.0478 2.1998 -0.5216 H 1 UNK1 0.0233 19 H3 0.1733 0.1634 0.1931 H 1 UNK1 0.0311 20 H4 -1.2806 -0.2589 -0.7430 H 1 UNK1 0.0311 21 H5 -1.0943 -1.1219 -3.0051 H 1 UNK1 0.0623 22 H6 0.7034 -3.4120 -5.2412 H 1 UNK1 0.0311 23 H7 -0.8952 -2.8506 -4.6956 H 1 UNK1 0.0311 24 H8 1.0669 -1.2503 -6.4003 H 1 UNK1 0.0233 25 H9 -0.4078 -2.0524 -6.9921 H 1 UNK1 0.0233 26 H10 -0.5316 -0.6889 -5.8547 H 1 UNK1 0.0233 27 H11 2.7358 -2.4658 -4.3121 H 1 UNK1 0.0657 28 H12 2.3876 -0.1222 -0.7555 H 1 UNK1 0.0657 29 H13 6.5854 -1.3042 -2.4760 H 1 UNK1 0.1517 30 H14 6.7466 0.0004 -4.9757 H 1 UNK1 0.0427 31 H15 6.7853 1.2357 -3.6948 H 1 UNK1 0.0427 32 H16 8.0405 -0.0249 -3.7538 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 10 ar 9 3 4 ar 10 4 5 ar 11 4 21 1 12 5 6 1 13 5 8 ar 14 6 7 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 7 26 1 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 11 1 24 10 28 1 25 11 12 1 26 12 13 2 27 12 14 am 28 14 15 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD01902 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3576 1.4442 0.4133 C.3 1 UNK1 -0.0647 2 C1 0.2697 -0.0793 0.3037 C.3 1 UNK1 -0.0492 3 C2 -1.1973 -0.4986 0.1898 C.3 1 UNK1 -0.0155 4 C3 -1.7803 0.0357 -1.1199 C.3 1 UNK1 -0.0583 5 C4 -1.2926 -2.0025 0.2055 C.ar 1 UNK1 -0.0021 6 C5 -0.6520 -2.7461 -0.7670 C.ar 1 UNK1 -0.0548 7 C6 -0.7394 -4.1257 -0.7535 C.ar 1 UNK1 -0.0613 8 C7 -1.4679 -4.7650 0.2329 C.ar 1 UNK1 -0.0583 9 C8 -2.1101 -4.0262 1.2073 C.ar 1 UNK1 -0.0189 10 C9 -2.0187 -2.6417 1.1995 C.ar 1 UNK1 0.1366 11 O -2.6499 -1.9124 2.1574 O.3 1 UNK1 -0.4113 12 C10 -3.8839 -1.4582 1.8662 C.2 1 UNK1 0.4054 13 O1 -4.3537 -1.6418 0.7607 O.2 1 UNK1 -0.2260 14 N -4.5977 -0.8000 2.8009 N.am 1 UNK1 -0.2839 15 C11 -5.9400 -0.3059 2.4842 C.3 1 UNK1 0.0032 16 H 1.4028 1.7429 0.4944 H 1 UNK1 0.0230 17 H1 -0.0822 1.8983 -0.4746 H 1 UNK1 0.0230 18 H2 -0.1850 1.7767 1.2982 H 1 UNK1 0.0230 19 H3 0.8124 -0.4119 -0.5812 H 1 UNK1 0.0268 20 H4 0.7095 -0.5335 1.1916 H 1 UNK1 0.0268 21 H5 -1.7582 -0.0903 1.0305 H 1 UNK1 0.0347 22 H6 -1.7114 1.1235 -1.1313 H 1 UNK1 0.0236 23 H7 -1.2194 -0.3726 -1.9606 H 1 UNK1 0.0236 24 H8 -2.8254 -0.2630 -1.2011 H 1 UNK1 0.0236 25 H9 -0.0827 -2.2490 -1.5386 H 1 UNK1 0.0622 26 H10 -0.2382 -4.7051 -1.5148 H 1 UNK1 0.0618 27 H11 -1.5350 -5.8429 0.2411 H 1 UNK1 0.0619 28 H12 -2.6795 -4.5259 1.9770 H 1 UNK1 0.0654 29 H13 -4.2226 -0.6534 3.6834 H 1 UNK1 0.1517 30 H14 -6.3577 0.1960 3.3569 H 1 UNK1 0.0427 31 H15 -5.8816 0.3976 1.6537 H 1 UNK1 0.0427 32 H16 -6.5793 -1.1438 2.2063 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 5 1 10 3 21 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 25 1 18 7 8 ar 19 7 26 1 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 28 1 24 10 11 1 25 11 12 1 26 12 13 2 27 12 14 am 28 14 15 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD01903 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3221 1.7534 -0.0085 C.3 1 UNK1 -0.0585 2 C1 0.1815 0.2305 0.0343 C.3 1 UNK1 -0.0180 3 C2 -1.3000 -0.1428 0.1167 C.3 1 UNK1 -0.0585 4 C3 0.7808 -0.3646 -1.2138 C.ar 1 UNK1 -0.0024 5 C4 0.2839 -0.0140 -2.4544 C.ar 1 UNK1 -0.0548 6 C5 0.8330 -0.5599 -3.5997 C.ar 1 UNK1 -0.0613 7 C6 1.8804 -1.4580 -3.5068 C.ar 1 UNK1 -0.0583 8 C7 2.3806 -1.8118 -2.2689 C.ar 1 UNK1 -0.0189 9 C8 1.8354 -1.2605 -1.1183 C.ar 1 UNK1 0.1366 10 O 2.3259 -1.6070 0.1012 O.3 1 UNK1 -0.4113 11 C9 1.7094 -2.6174 0.7436 C.2 1 UNK1 0.4054 12 O1 0.7146 -3.1248 0.2646 O.2 1 UNK1 -0.2260 13 N 2.1958 -3.0658 1.9179 N.am 1 UNK1 -0.2839 14 C10 1.5251 -4.1649 2.6167 C.3 1 UNK1 0.0032 15 H 1.3775 2.0193 -0.0672 H 1 UNK1 0.0235 16 H1 -0.1997 2.1420 -0.8831 H 1 UNK1 0.0235 17 H2 -0.1114 2.1838 0.8942 H 1 UNK1 0.0235 18 H3 0.7032 -0.1581 0.9089 H 1 UNK1 0.0345 19 H4 -1.8218 0.2458 -0.7579 H 1 UNK1 0.0235 20 H5 -1.4002 -1.2277 0.1472 H 1 UNK1 0.0235 21 H6 -1.7335 0.2877 1.0194 H 1 UNK1 0.0235 22 H7 -0.5343 0.6870 -2.5295 H 1 UNK1 0.0622 23 H8 0.4430 -0.2849 -4.5685 H 1 UNK1 0.0618 24 H9 2.3074 -1.8835 -4.4029 H 1 UNK1 0.0619 25 H10 3.1982 -2.5138 -2.1968 H 1 UNK1 0.0654 26 H11 2.9899 -2.6608 2.3003 H 1 UNK1 0.1517 27 H12 0.5002 -3.8759 2.8494 H 1 UNK1 0.0427 28 H13 1.5175 -5.0495 1.9799 H 1 UNK1 0.0427 29 H14 2.0586 -4.3872 3.5409 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 18 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 22 1 15 6 7 ar 16 6 23 1 17 7 8 ar 18 7 24 1 19 8 9 ar 20 8 25 1 21 9 10 1 22 10 11 1 23 11 12 2 24 11 13 am 25 13 14 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBD01904 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0053 1.6734 -0.5968 C.3 1 UNK1 -0.0385 2 C1 -0.5774 0.2415 -0.4031 C.ar 1 UNK1 -0.0333 3 C2 -0.4706 -0.6007 -1.4920 C.ar 1 UNK1 -0.0152 4 C3 -0.0773 -1.9190 -1.3140 C.ar 1 UNK1 0.1338 5 C4 0.2097 -2.3926 -0.0422 C.ar 1 UNK1 -0.0152 6 C5 0.1037 -1.5523 1.0482 C.ar 1 UNK1 -0.0333 7 C6 0.4151 -2.0673 2.4299 C.3 1 UNK1 -0.0385 8 C7 -0.2847 -0.2302 0.8705 C.ar 1 UNK1 0.0137 9 S -0.4205 0.8434 2.2611 S.3 1 UNK1 -0.1281 10 C8 1.2403 1.5625 2.3851 C.3 1 UNK1 -0.0134 11 O 0.0267 -2.7480 -2.3874 O.3 1 UNK1 -0.4115 12 C9 1.1080 -2.5954 -3.1752 C.2 1 UNK1 0.4053 13 O1 1.9827 -1.8122 -2.8615 O.2 1 UNK1 -0.2260 14 N 1.2203 -3.3112 -4.3116 N.am 1 UNK1 -0.2839 15 C10 2.3967 -3.1452 -5.1687 C.3 1 UNK1 0.0032 16 H -0.1265 2.2954 -0.7666 H 1 UNK1 0.0278 17 H1 -1.6700 1.7407 -1.4580 H 1 UNK1 0.0278 18 H2 -1.5289 2.0198 0.2943 H 1 UNK1 0.0278 19 H3 -0.6938 -0.2331 -2.4827 H 1 UNK1 0.0657 20 H4 0.5159 -3.4192 0.0952 H 1 UNK1 0.0657 21 H5 1.4727 -1.9142 2.6449 H 1 UNK1 0.0278 22 H6 -0.1862 -1.5289 3.1624 H 1 UNK1 0.0278 23 H7 0.1841 -3.1313 2.4816 H 1 UNK1 0.0278 24 H8 1.9699 0.7675 2.5393 H 1 UNK1 0.0344 25 H9 1.4745 2.0970 1.4645 H 1 UNK1 0.0344 26 H10 1.2744 2.2551 3.2261 H 1 UNK1 0.0344 27 H11 0.5221 -3.9364 -4.5620 H 1 UNK1 0.1517 28 H12 3.2948 -3.4010 -4.6066 H 1 UNK1 0.0427 29 H13 2.3109 -3.8015 -6.0347 H 1 UNK1 0.0427 30 H14 2.4598 -2.1095 -5.5026 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 19 1 9 4 5 ar 10 4 11 1 11 5 6 ar 12 5 20 1 13 6 7 1 14 6 8 ar 15 7 21 1 16 7 22 1 17 7 23 1 18 8 9 1 19 9 10 1 20 10 24 1 21 10 25 1 22 10 26 1 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @MOLECULE FDBD01905 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3565 1.0628 -0.6407 C.3 1 UNK1 -0.0396 2 C1 0.0799 -0.3982 -0.3953 C.ar 1 UNK1 -0.0470 3 C2 -0.2878 -1.2178 -1.4466 C.ar 1 UNK1 -0.0586 4 C3 -0.5422 -2.5584 -1.2246 C.ar 1 UNK1 -0.0580 5 C4 -0.4299 -3.0825 0.0489 C.ar 1 UNK1 -0.0192 6 C5 -0.0612 -2.2624 1.1050 C.ar 1 UNK1 0.1335 7 C6 0.1995 -0.9186 0.8786 C.ar 1 UNK1 -0.0163 8 O 0.0495 -2.7756 2.3589 O.3 1 UNK1 -0.4115 9 C7 1.1478 -3.5082 2.6249 C.2 1 UNK1 0.4053 10 O1 2.0287 -3.6063 1.7938 O.2 1 UNK1 -0.2260 11 N 1.2698 -4.1326 3.8131 N.am 1 UNK1 -0.2839 12 C8 2.4645 -4.9296 4.1025 C.3 1 UNK1 0.0032 13 H 1.4110 1.1975 -0.8814 H 1 UNK1 0.0278 14 H1 -0.2539 1.4132 -1.4730 H 1 UNK1 0.0278 15 H2 0.1123 1.6342 0.2548 H 1 UNK1 0.0278 16 H3 -0.3768 -0.8099 -2.4426 H 1 UNK1 0.0620 17 H4 -0.8292 -3.1966 -2.0473 H 1 UNK1 0.0619 18 H5 -0.6294 -4.1297 0.2219 H 1 UNK1 0.0654 19 H6 0.4867 -0.2780 1.6993 H 1 UNK1 0.0657 20 H7 0.5665 -4.0544 4.4766 H 1 UNK1 0.1517 21 H8 2.5502 -5.7342 3.3721 H 1 UNK1 0.0427 22 H9 3.3478 -4.2934 4.0475 H 1 UNK1 0.0427 23 H10 2.3843 -5.3543 5.1032 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 4 17 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 19 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD01906 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3570 1.7764 0.1457 C.3 1 UNK1 -0.0378 2 C1 0.1819 0.2963 -0.0775 C.ar 1 UNK1 -0.0257 3 C2 0.1026 -0.2037 -1.3623 C.ar 1 UNK1 -0.0145 4 C3 -0.0590 -1.5659 -1.5680 C.ar 1 UNK1 0.1338 5 C4 -0.1412 -2.4270 -0.4837 C.ar 1 UNK1 -0.0145 6 C5 -0.0621 -1.9288 0.8017 C.ar 1 UNK1 -0.0257 7 C6 -0.1519 -2.8645 1.9796 C.3 1 UNK1 -0.0378 8 C7 0.1060 -0.5658 1.0086 C.ar 1 UNK1 0.0353 9 N 0.1866 -0.0602 2.3104 N.pl3 1 UNK1 -0.3356 10 C8 1.4015 0.7466 2.4874 C.3 1 UNK1 0.0004 11 C9 -1.0142 0.7150 2.6494 C.3 1 UNK1 0.0004 12 O -0.1375 -2.0575 -2.8338 O.3 1 UNK1 -0.4115 13 C10 0.9848 -2.0151 -3.5768 C.2 1 UNK1 0.4053 14 O1 2.0281 -1.6383 -3.0805 O.2 1 UNK1 -0.2260 15 N1 0.9510 -2.3906 -4.8707 N.am 1 UNK1 -0.2839 16 C11 2.1719 -2.3444 -5.6790 C.3 1 UNK1 0.0032 17 H 1.4148 2.0312 0.0797 H 1 UNK1 0.0278 18 H1 -0.1974 2.3266 -0.6145 H 1 UNK1 0.0278 19 H2 -0.0197 2.0419 1.1335 H 1 UNK1 0.0278 20 H3 0.1661 0.4660 -2.2071 H 1 UNK1 0.0657 21 H4 -0.2674 -3.4874 -0.6449 H 1 UNK1 0.0657 22 H5 0.8471 -3.2090 2.2469 H 1 UNK1 0.0278 23 H6 -0.5943 -2.3406 2.8269 H 1 UNK1 0.0278 24 H7 -0.7733 -3.7206 1.7170 H 1 UNK1 0.0278 25 H8 1.3876 1.5825 1.7881 H 1 UNK1 0.0428 26 H9 1.4392 1.1273 3.5081 H 1 UNK1 0.0428 27 H10 2.2790 0.1285 2.2975 H 1 UNK1 0.0428 28 H11 -1.8517 0.0361 2.8096 H 1 UNK1 0.0428 29 H12 -0.8320 1.2881 3.5585 H 1 UNK1 0.0428 30 H13 -1.2499 1.3961 1.8317 H 1 UNK1 0.0428 31 H14 0.1182 -2.6913 -5.2668 H 1 UNK1 0.1517 32 H15 2.5479 -1.3218 -5.7113 H 1 UNK1 0.0427 33 H16 2.9259 -2.9949 -5.2357 H 1 UNK1 0.0427 34 H17 1.9505 -2.6823 -6.6914 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 20 1 9 4 5 ar 10 4 12 1 11 5 6 ar 12 5 21 1 13 6 7 1 14 6 8 ar 15 7 22 1 16 7 23 1 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C12 2.7268 -6.7343 4.2280 C.ar 1 UNK1 -0.0157 18 C13 3.5210 -8.8421 5.3176 C.3 1 UNK1 -0.0214 19 C14 4.9998 -8.4734 5.1830 C.3 1 UNK1 -0.0586 20 C15 3.0191 -8.4389 6.7055 C.3 1 UNK1 -0.0586 21 H -2.8348 1.6512 4.8930 H 1 UNK1 0.0230 22 H1 -1.8751 1.6223 3.4332 H 1 UNK1 0.0230 23 H2 -1.0968 1.8053 4.9869 H 1 UNK1 0.0230 24 H3 -2.5858 -0.6484 4.0565 H 1 UNK1 0.0267 25 H4 -1.8075 -0.4655 5.6102 H 1 UNK1 0.0267 26 H5 0.3604 -0.1620 4.4885 H 1 UNK1 0.0358 27 H6 -0.4179 -0.3451 2.9349 H 1 UNK1 0.0358 28 H7 1.5820 -0.9299 2.9843 H 1 UNK1 0.0434 29 H8 1.9776 -2.2923 1.9643 H 1 UNK1 0.0434 30 H9 2.7558 -2.1091 3.5180 H 1 UNK1 0.0434 31 H10 0.7114 -6.2920 1.6068 H 1 UNK1 0.0657 32 H11 -0.0276 -8.2753 0.6890 H 1 UNK1 0.0278 33 H12 -0.2540 -9.5562 1.8557 H 1 UNK1 0.0278 34 H13 1.1312 -9.5791 0.7909 H 1 UNK1 0.0278 35 H14 1.9985 -9.8633 3.3596 H 1 UNK1 0.0623 36 H15 3.2776 -6.2003 4.9183 H 1 UNK1 0.0657 37 H16 3.4035 -9.8978 5.1886 H 1 UNK1 0.0343 38 H17 5.1173 -7.4177 5.3120 H 1 UNK1 0.0235 39 H18 5.3508 -8.7554 4.2123 H 1 UNK1 0.0235 40 H19 5.5655 -8.9892 5.9306 H 1 UNK1 0.0235 41 H20 3.1366 -7.3832 6.8345 H 1 UNK1 0.0235 42 H21 3.5848 -8.9547 7.4531 H 1 UNK1 0.0235 43 H22 1.9849 -8.6968 6.7996 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 6 8 am 8 8 9 2 9 8 10 1 10 10 11 1 11 11 17 ar 12 11 12 ar 13 12 13 ar 14 13 14 1 15 13 15 ar 16 15 16 ar 17 16 17 ar 18 16 18 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 7 28 1 29 7 29 1 30 7 30 1 31 12 31 1 32 14 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 17 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 @MOLECULE FDBD01908 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0145 0.6917 0.2433 C.3 1 UNK1 -0.0586 2 C1 0.4378 -0.7583 0.0000 C.3 1 UNK1 -0.0214 3 C2 -0.7979 -1.6602 0.0180 C.3 1 UNK1 -0.0586 4 C3 1.1180 -0.8648 -1.3405 C.ar 1 UNK1 -0.0411 5 C4 2.4234 -1.3142 -1.4191 C.ar 1 UNK1 -0.0552 6 C5 3.0501 -1.4131 -2.6473 C.ar 1 UNK1 -0.0467 7 C6 4.4728 -1.9032 -2.7294 C.3 1 UNK1 -0.0396 8 C7 2.3730 -1.0632 -3.7998 C.ar 1 UNK1 -0.0162 9 C8 1.0636 -0.6121 -3.7236 C.ar 1 UNK1 0.1337 10 C9 0.4351 -0.5188 -2.4902 C.ar 1 UNK1 -0.0157 11 O 0.3955 -0.2669 -4.8560 O.3 1 UNK1 -0.4115 12 C10 -0.0607 -1.2723 -5.6273 C.2 1 UNK1 0.4053 13 O1 0.0484 -2.4231 -5.2527 O.2 1 UNK1 -0.2260 14 N -0.6383 -1.0021 -6.8147 N.am 1 UNK1 -0.2839 15 C11 -1.1345 -2.0957 -7.6537 C.3 1 UNK1 0.0032 16 H 0.8948 1.3343 0.2305 H 1 UNK1 0.0235 17 H1 -0.6755 1.0051 -0.5401 H 1 UNK1 0.0235 18 H2 -0.4775 0.7688 1.2129 H 1 UNK1 0.0235 19 H3 1.1278 -1.0717 0.7835 H 1 UNK1 0.0343 20 H4 -1.4879 -1.3468 -0.7654 H 1 UNK1 0.0235 21 H5 -0.4963 -2.6932 -0.1553 H 1 UNK1 0.0235 22 H6 -1.2899 -1.5832 0.9876 H 1 UNK1 0.0235 23 H7 2.9543 -1.5882 -0.5194 H 1 UNK1 0.0623 24 H8 4.4776 -2.9872 -2.8440 H 1 UNK1 0.0278 25 H9 4.9661 -1.4450 -3.5866 H 1 UNK1 0.0278 26 H10 5.0037 -1.6320 -1.8169 H 1 UNK1 0.0278 27 H11 2.8630 -1.1406 -4.7591 H 1 UNK1 0.0657 28 H12 -0.5844 -0.1678 -2.4283 H 1 UNK1 0.0657 29 H13 -0.7254 -0.0834 -7.1138 H 1 UNK1 0.1517 30 H14 -0.3099 -2.7618 -7.9075 H 1 UNK1 0.0427 31 H15 -1.8977 -2.6529 -7.1104 H 1 UNK1 0.0427 32 H16 -1.5651 -1.6861 -8.5674 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 10 ar 12 4 5 ar 13 5 6 ar 14 5 23 1 15 6 7 1 16 6 8 ar 17 7 24 1 18 7 25 1 19 7 26 1 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 11 1 24 10 28 1 25 11 12 1 26 12 13 2 27 12 14 am 28 14 15 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD01909 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0429 1.4759 0.0538 C.3 1 UNK1 -0.0281 2 C1 -0.0100 -0.0533 0.0155 C.3 1 UNK1 0.0948 3 C2 -1.4412 -0.5943 0.0144 C.3 1 UNK1 -0.0281 4 O 0.6636 -0.4857 -1.1682 O.3 1 UNK1 -0.4857 5 C3 2.0201 -0.5631 -1.1133 C.ar 1 UNK1 0.1630 6 C4 2.6958 -0.1215 0.0132 C.ar 1 UNK1 -0.0162 7 C5 4.0747 -0.2013 0.0676 C.ar 1 UNK1 -0.0581 8 C6 4.7828 -0.7208 -1.0003 C.ar 1 UNK1 -0.0581 9 C7 4.1151 -1.1626 -2.1271 C.ar 1 UNK1 -0.0155 10 C8 2.7324 -1.0912 -2.1857 C.ar 1 UNK1 0.1746 11 O1 2.0738 -1.5260 -3.2934 O.3 1 UNK1 -0.4078 12 C9 1.6797 -0.5896 -4.1772 C.2 1 UNK1 0.4055 13 O2 1.9977 0.5719 -4.0141 O.2 1 UNK1 -0.2260 14 N 0.9327 -0.9405 -5.2427 N.am 1 UNK1 -0.2838 15 C10 0.5040 0.0783 -6.2042 C.3 1 UNK1 0.0032 16 H 0.9767 1.8613 0.0546 H 1 UNK1 0.0265 17 H1 -0.5721 1.8500 -0.8226 H 1 UNK1 0.0265 18 H2 -0.5567 1.8057 0.9567 H 1 UNK1 0.0265 19 H3 0.5192 -0.4274 0.8919 H 1 UNK1 0.0727 20 H4 -1.9703 -0.2202 -0.8620 H 1 UNK1 0.0265 21 H5 -1.4177 -1.6837 -0.0129 H 1 UNK1 0.0265 22 H6 -1.9550 -0.2645 0.9174 H 1 UNK1 0.0265 23 H7 2.1451 0.2853 0.8484 H 1 UNK1 0.0655 24 H8 4.6001 0.1432 0.9460 H 1 UNK1 0.0619 25 H9 5.8601 -0.7812 -0.9541 H 1 UNK1 0.0619 26 H10 4.6707 -1.5677 -2.9599 H 1 UNK1 0.0655 27 H11 0.6789 -1.8676 -5.3729 H 1 UNK1 0.1517 28 H12 -0.1009 0.8278 -5.6939 H 1 UNK1 0.0427 29 H13 1.3803 0.5556 -6.6428 H 1 UNK1 0.0427 30 H14 -0.0864 -0.3907 -6.9914 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 23 1 16 7 8 ar 17 7 24 1 18 8 9 ar 19 8 25 1 20 9 10 ar 21 9 26 1 22 10 11 1 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @MOLECULE FDBD01910 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2487 1.4725 -0.0370 C.3 1 UNK1 -0.0396 2 C1 0.1278 -0.0296 -0.0270 C.ar 1 UNK1 -0.0467 3 C2 -0.0007 -0.7203 -1.2181 C.ar 1 UNK1 -0.0554 4 C3 -0.1119 -2.0982 -1.2123 C.ar 1 UNK1 -0.0438 5 C4 -0.2517 -2.8478 -2.5122 C.3 1 UNK1 -0.0393 6 C5 -0.0944 -2.7888 -0.0157 C.ar 1 UNK1 -0.0051 7 C6 -0.2147 -4.2910 -0.0102 C.3 1 UNK1 -0.0360 8 C7 0.0343 -2.0984 1.1803 C.ar 1 UNK1 0.1366 9 C8 0.1510 -0.7159 1.1715 C.ar 1 UNK1 -0.0160 10 O 0.0513 -2.7755 2.3589 O.3 1 UNK1 -0.4113 11 C9 1.2407 -3.2530 2.7726 C.2 1 UNK1 0.4054 12 O1 2.2207 -3.1406 2.0630 O.2 1 UNK1 -0.2260 13 N 1.3441 -3.8554 3.9738 N.am 1 UNK1 -0.2839 14 C10 2.6379 -4.3748 4.4239 C.3 1 UNK1 0.0032 15 H 1.3000 1.7518 -0.1065 H 1 UNK1 0.0278 16 H1 -0.2916 1.8748 -0.8938 H 1 UNK1 0.0278 17 H2 -0.1747 1.8772 0.8823 H 1 UNK1 0.0278 18 H3 -0.0145 -0.1823 -2.1545 H 1 UNK1 0.0623 19 H4 0.7370 -3.1112 -2.8879 H 1 UNK1 0.0278 20 H5 -0.8317 -3.7559 -2.3474 H 1 UNK1 0.0278 21 H6 -0.7617 -2.2183 -3.2415 H 1 UNK1 0.0278 22 H7 0.7788 -4.7353 -0.0711 H 1 UNK1 0.0279 23 H8 -0.7009 -4.6132 0.9107 H 1 UNK1 0.0279 24 H9 -0.8089 -4.6111 -0.8660 H 1 UNK1 0.0279 25 H10 0.2513 -0.1760 2.1015 H 1 UNK1 0.0657 26 H11 0.5618 -3.9452 4.5403 H 1 UNK1 0.1517 27 H12 2.9917 -5.1282 3.7201 H 1 UNK1 0.0427 28 H13 3.3588 -3.5589 4.4756 H 1 UNK1 0.0427 29 H14 2.5258 -4.8237 5.4108 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 9 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 1 10 4 6 ar 11 5 19 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 ar 16 7 22 1 17 7 23 1 18 7 24 1 19 8 9 ar 20 8 10 1 21 9 25 1 22 10 11 1 23 11 12 2 24 11 13 am 25 13 14 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBD01911 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3564 1.0627 -0.6411 C.3 1 UNK1 -0.0396 2 C1 0.0800 -0.3982 -0.3953 C.ar 1 UNK1 -0.0467 3 C2 -0.2875 -1.2180 -1.4464 C.ar 1 UNK1 -0.0557 4 C3 -0.5413 -2.5589 -1.2242 C.ar 1 UNK1 -0.0467 5 C4 -0.9412 -3.4497 -2.3721 C.3 1 UNK1 -0.0396 6 C5 -0.4283 -3.0828 0.0490 C.ar 1 UNK1 -0.0162 7 C6 -0.0598 -2.2624 1.1052 C.ar 1 UNK1 0.1337 8 C7 0.1995 -0.9185 0.8788 C.ar 1 UNK1 -0.0162 9 O 0.0516 -2.7754 2.3591 O.3 1 UNK1 -0.4115 10 C8 1.1505 -3.5074 2.6248 C.2 1 UNK1 0.4053 11 O1 2.0312 -3.6049 1.7933 O.2 1 UNK1 -0.2260 12 N 1.2732 -4.1317 3.8129 N.am 1 UNK1 -0.2839 13 C9 2.4685 -4.9279 4.1019 C.3 1 UNK1 0.0032 14 H 1.4109 1.1974 -0.8817 H 1 UNK1 0.0278 15 H1 -0.2539 1.4129 -1.4735 H 1 UNK1 0.0278 16 H2 0.1122 1.6343 0.2543 H 1 UNK1 0.0278 17 H3 -0.3767 -0.8102 -2.4424 H 1 UNK1 0.0623 18 H4 -0.0486 -3.8809 -2.8254 H 1 UNK1 0.0278 19 H5 -1.5845 -4.2492 -2.0046 H 1 UNK1 0.0278 20 H6 -1.4796 -2.8633 -3.1167 H 1 UNK1 0.0278 21 H7 -0.6271 -4.1301 0.2221 H 1 UNK1 0.0657 22 H8 0.4865 -0.2778 1.6995 H 1 UNK1 0.0657 23 H9 0.5702 -4.0539 4.4766 H 1 UNK1 0.1517 24 H10 2.3890 -5.3526 5.1026 H 1 UNK1 0.0427 25 H11 2.5546 -5.7324 3.3715 H 1 UNK1 0.0427 26 H12 3.3514 -4.2911 4.0466 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 1 10 4 6 ar 11 5 18 1 12 5 19 1 13 5 20 1 14 6 7 ar 15 6 21 1 16 7 8 ar 17 7 9 1 18 8 22 1 19 9 10 1 20 10 11 2 21 10 12 am 22 12 13 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBD01912 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4300 1.4307 -0.7788 C.3 1 UNK1 -0.0395 2 C1 -0.2994 -0.0569 -0.5759 C.ar 1 UNK1 -0.0473 3 C2 -0.5666 -0.9222 -1.6210 C.ar 1 UNK1 -0.0551 4 C3 -0.4472 -2.2860 -1.4377 C.ar 1 UNK1 -0.0189 5 C4 -0.0588 -2.7875 -0.2037 C.ar 1 UNK1 0.1335 6 C5 0.2085 -1.9176 0.8430 C.ar 1 UNK1 -0.0160 7 C6 0.0927 -0.5539 0.6531 C.ar 1 UNK1 -0.0441 8 C7 0.3835 0.3919 1.7897 C.3 1 UNK1 -0.0393 9 O 0.0589 -4.1294 -0.0207 O.3 1 UNK1 -0.4115 10 C8 1.1521 -4.7232 -0.5367 C.2 1 UNK1 0.4053 11 O1 2.0237 -4.0502 -1.0505 O.2 1 UNK1 -0.2260 12 N 1.2793 -6.0638 -0.4831 N.am 1 UNK1 -0.2839 13 C9 2.4684 -6.7098 -1.0443 C.3 1 UNK1 0.0032 14 H 0.5218 1.8354 -1.1228 H 1 UNK1 0.0278 15 H1 -1.2001 1.6295 -1.5241 H 1 UNK1 0.0278 16 H2 -0.7062 1.9031 0.1639 H 1 UNK1 0.0278 17 H3 -0.8691 -0.5313 -2.5812 H 1 UNK1 0.0621 18 H4 -0.6562 -2.9614 -2.2541 H 1 UNK1 0.0654 19 H5 0.5110 -2.3056 1.8044 H 1 UNK1 0.0657 20 H6 1.4391 0.6634 1.7754 H 1 UNK1 0.0278 21 H7 -0.2242 1.2900 1.6796 H 1 UNK1 0.0278 22 H8 0.1461 -0.0937 2.7362 H 1 UNK1 0.0278 23 H9 0.5836 -6.6011 -0.0729 H 1 UNK1 0.1517 24 H10 2.5384 -6.4809 -2.1077 H 1 UNK1 0.0427 25 H11 3.3578 -6.3403 -0.5338 H 1 UNK1 0.0427 26 H12 2.3938 -7.7888 -0.9090 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 20 1 17 8 21 1 18 8 22 1 19 9 10 1 20 10 11 2 21 10 12 am 22 12 13 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBD01913 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8829 -3.7145 -1.2669 C.3 1 UNK1 0.0087 2 N -1.6425 -4.8104 -0.3248 N.am 1 UNK1 -0.2680 3 C1 -1.3234 -4.5295 1.0091 C.ar 1 UNK1 0.0724 4 C2 -2.3333 -4.4094 1.9541 C.ar 1 UNK1 -0.0374 5 C3 -2.0242 -4.1314 3.2735 C.ar 1 UNK1 -0.0591 6 C4 -0.7104 -3.9717 3.6613 C.ar 1 UNK1 -0.0467 7 C5 0.3153 -4.0900 2.7203 C.ar 1 UNK1 0.0740 8 C6 0.0043 -4.3764 1.3886 C.ar 1 UNK1 0.1567 9 F 0.9896 -4.4926 0.4716 F 1 UNK1 -0.2027 10 C7 1.7230 -3.9189 3.1326 C.2 1 UNK1 0.2511 11 O 2.6138 -4.0224 2.3116 O.2 1 UNK1 -0.2698 12 N1 2.0203 -3.6482 4.4190 N.am 1 UNK1 -0.2800 13 C8 3.3559 -3.5898 4.8309 C.ar 1 UNK1 0.0595 14 C9 3.7853 -4.3510 5.9102 C.ar 1 UNK1 0.0774 15 C10 5.1046 -4.2915 6.3140 C.ar 1 UNK1 -0.0415 16 C11 5.9984 -3.4750 5.6452 C.ar 1 UNK1 0.0085 17 C12 5.5747 -2.7153 4.5706 C.ar 1 UNK1 -0.0392 18 C13 4.2572 -2.7744 4.1575 C.ar 1 UNK1 0.0400 19 Br 3.6784 -1.7355 2.6872 Br 1 UNK1 -0.0484 20 C14 7.4372 -3.4129 6.0891 C.3 1 UNK1 0.3231 21 C15 8.2754 -2.7279 5.0079 C.3 1 UNK1 0.4362 22 F1 7.9008 -1.3835 4.9094 F 1 UNK1 -0.1666 23 F2 9.6304 -2.8109 5.3458 F 1 UNK1 -0.1666 24 F3 8.0613 -3.3628 3.7798 F 1 UNK1 -0.1666 25 C16 7.5351 -2.6161 7.3916 C.3 1 UNK1 0.4362 26 F4 6.7687 -3.2425 8.3802 F 1 UNK1 -0.1666 27 F5 8.8708 -2.5585 7.8036 F 1 UNK1 -0.1666 28 F6 7.0554 -1.3188 7.1818 F 1 UNK1 -0.1666 29 F7 7.9169 -4.7103 6.2989 F 1 UNK1 -0.2177 30 C17 2.8124 -5.2407 6.6402 C.3 1 UNK1 0.4192 31 F8 3.4747 -5.9010 7.6807 F 1 UNK1 -0.1658 32 F9 1.7747 -4.4640 7.1665 F 1 UNK1 -0.1658 33 F10 2.2848 -6.1832 5.7511 F 1 UNK1 -0.1658 34 C18 -1.7284 -6.0890 -0.7422 C.2 1 UNK1 0.2507 35 O1 -1.4411 -6.9960 0.0144 O.2 1 UNK1 -0.2696 36 C19 -2.1720 -6.3883 -2.1201 C.ar 1 UNK1 0.0372 37 C20 -1.6942 -5.6306 -3.1906 C.ar 1 UNK1 -0.0496 38 C21 -2.1123 -5.9152 -4.4741 C.ar 1 UNK1 -0.0610 39 C22 -3.0036 -6.9489 -4.7014 C.ar 1 UNK1 -0.0617 40 C23 -3.4811 -7.7038 -3.6448 C.ar 1 UNK1 -0.0610 41 C24 -3.0662 -7.4337 -2.3571 C.ar 1 UNK1 -0.0496 42 H -0.9585 -3.4794 -1.7943 H 1 UNK1 0.0433 43 H1 -2.6454 -4.0142 -1.9858 H 1 UNK1 0.0433 44 H2 -2.2238 -2.8346 -0.7213 H 1 UNK1 0.0433 45 H3 -3.3645 -4.5332 1.6579 H 1 UNK1 0.0637 46 H4 -2.8152 -4.0388 4.0030 H 1 UNK1 0.0618 47 H5 -0.4745 -3.7548 4.6927 H 1 UNK1 0.0626 48 H6 1.3081 -3.4938 5.0592 H 1 UNK1 0.1552 49 H7 5.4388 -4.8831 7.1535 H 1 UNK1 0.0627 50 H8 6.2751 -2.0784 4.0506 H 1 UNK1 0.0633 51 H9 -0.9990 -4.8231 -3.0144 H 1 UNK1 0.0625 52 H10 -1.7434 -5.3298 -5.3033 H 1 UNK1 0.0618 53 H11 -3.3283 -7.1671 -5.7080 H 1 UNK1 0.0618 54 H12 -4.1769 -8.5090 -3.8290 H 1 UNK1 0.0618 55 H13 -3.4397 -8.0237 -1.5332 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 34 am 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 45 1 11 5 6 ar 12 5 46 1 13 6 7 ar 14 6 47 1 15 7 8 ar 16 7 10 1 17 8 9 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 48 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 30 1 26 15 16 ar 27 15 49 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 50 1 32 18 19 1 33 20 21 1 34 20 25 1 35 20 29 1 36 21 22 1 37 21 23 1 38 21 24 1 39 25 26 1 40 25 27 1 41 25 28 1 42 30 31 1 43 30 32 1 44 30 33 1 45 34 35 2 46 34 36 1 47 36 41 ar 48 36 37 ar 49 37 38 ar 50 37 51 1 51 38 39 ar 52 38 52 1 53 39 40 ar 54 39 53 1 55 40 41 ar 56 40 54 1 57 41 55 1 @MOLECULE FDBD01914 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3308 -1.4720 1.8324 C.3 1 UNK1 -0.0379 2 C1 1.2017 -1.3896 0.8377 C.ar 1 UNK1 -0.0271 3 C2 1.3141 -2.0179 -0.3868 C.ar 1 UNK1 -0.0387 4 C3 0.2810 -1.9475 -1.3076 C.ar 1 UNK1 0.0421 5 C4 -0.8711 -1.2486 -1.0092 C.ar 1 UNK1 -0.0294 6 C5 -0.9976 -0.6097 0.2245 C.ar 1 UNK1 0.0588 7 C6 0.0477 -0.6871 1.1557 C.ar 1 UNK1 0.0490 8 N -0.0674 -0.0528 2.3915 N.am 1 UNK1 -0.2793 9 C7 0.1145 -0.7536 3.5282 C.2 1 UNK1 0.2668 10 O 0.4770 -1.9136 3.4762 O.2 1 UNK1 -0.2682 11 C8 -0.1253 -0.1160 4.8314 C.ar 1 UNK1 0.1321 12 C9 -0.6451 1.1448 5.0453 C.ar 1 UNK1 0.0030 13 C10 -0.7047 1.3502 6.4227 C.ar 1 UNK1 0.1292 14 Br -1.3391 2.9140 7.2759 Br 1 UNK1 -0.0268 15 N1 -0.2496 0.2817 7.0293 N.ar 1 UNK1 -0.1574 16 N2 0.1193 -0.6631 6.0636 N.ar 1 UNK1 -0.2071 17 C11 0.6488 -1.9319 6.3117 C.ar 1 UNK1 0.1732 18 C12 0.9759 -2.2997 7.6127 C.ar 1 UNK1 0.0851 19 C13 1.4996 -3.5610 7.8442 C.ar 1 UNK1 -0.0383 20 C14 1.6779 -4.4121 6.7626 C.ar 1 UNK1 -0.0421 21 C15 1.3307 -3.9797 5.4973 C.ar 1 UNK1 0.0300 22 N3 0.8293 -2.7747 5.3079 N.ar 1 UNK1 -0.2349 23 Cl 0.7318 -1.1931 8.9278 Cl 1 UNK1 -0.0797 24 C16 -2.2284 0.1400 0.5501 C.2 1 UNK1 0.2167 25 N4 -2.3867 0.6463 1.7381 N.2 1 UNK1 -0.2537 26 C17 -3.6511 1.2940 2.0958 C.3 1 UNK1 0.0320 27 O1 -3.1906 0.3000 -0.3870 O.2 1 UNK1 -0.4922 28 Cl1 0.4369 -2.7415 -2.8436 Cl 1 UNK1 -0.0835 29 H 2.1660 -2.3178 2.4999 H 1 UNK1 0.0278 30 H1 3.2734 -1.6063 1.3018 H 1 UNK1 0.0278 31 H2 2.3697 -0.5516 2.4150 H 1 UNK1 0.0278 32 H3 2.2122 -2.5669 -0.6282 H 1 UNK1 0.0635 33 H4 -1.6736 -1.1961 -1.7301 H 1 UNK1 0.0640 34 H5 -0.2785 0.8931 2.4334 H 1 UNK1 0.1552 35 H6 -0.9502 1.8460 4.2826 H 1 UNK1 0.0668 36 H7 1.7634 -3.8747 8.8433 H 1 UNK1 0.0634 37 H8 2.0843 -5.4020 6.9085 H 1 UNK1 0.0633 38 H9 1.4677 -4.6387 4.6527 H 1 UNK1 0.0830 39 H10 -4.4527 0.5554 2.0877 H 1 UNK1 0.0473 40 H11 -3.5676 1.7287 3.0919 H 1 UNK1 0.0473 41 H12 -3.8738 2.0798 1.3739 H 1 UNK1 0.0473 42 H13 -3.9573 0.8038 -0.0814 H 1 UNK1 0.2937 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 33 1 13 6 7 ar 14 6 24 1 15 7 8 1 16 8 9 am 17 8 34 1 18 9 10 2 19 9 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 35 1 24 13 14 1 25 13 15 ar 26 15 16 ar 27 16 17 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 23 1 32 19 20 ar 33 19 36 1 34 20 21 ar 35 20 37 1 36 21 22 ar 37 21 38 1 38 24 25 2 39 24 27 1 40 25 26 1 41 26 39 1 42 26 40 1 43 26 41 1 44 27 42 1 @MOLECULE FDBD01915 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4836 1.1090 0.3526 C.3 1 UNK1 -0.0379 2 C1 -0.7819 -0.2105 0.1586 C.ar 1 UNK1 -0.0273 3 C2 -0.9046 -0.8837 -1.0360 C.ar 1 UNK1 -0.0396 4 C3 -0.2563 -2.1093 -1.2238 C.ar 1 UNK1 0.0529 5 C4 0.5171 -2.6533 -0.1989 C.ar 1 UNK1 -0.0303 6 C5 0.6414 -1.9733 1.0084 C.ar 1 UNK1 0.0586 7 C6 -0.0083 -0.7411 1.1846 C.ar 1 UNK1 0.0490 8 N 0.1125 -0.0576 2.3887 N.am 1 UNK1 -0.2793 9 C7 0.5360 1.2219 2.3978 C.2 1 UNK1 0.2668 10 O 0.7164 1.8103 1.3486 O.2 1 UNK1 -0.2682 11 C8 0.7799 1.9066 3.6760 C.ar 1 UNK1 0.1321 12 C9 0.7297 1.3397 4.9337 C.ar 1 UNK1 0.0030 13 C10 1.0248 2.3383 5.8603 C.ar 1 UNK1 0.1292 14 Br 1.0954 2.1127 7.7365 Br 1 UNK1 -0.0268 15 N1 1.2453 3.4589 5.2181 N.ar 1 UNK1 -0.1574 16 N2 1.1058 3.2268 3.8441 N.ar 1 UNK1 -0.2071 17 C11 1.2628 4.1729 2.8282 C.ar 1 UNK1 0.1732 18 C12 1.4571 5.5105 3.1563 C.ar 1 UNK1 0.0851 19 C13 1.6114 6.4377 2.1388 C.ar 1 UNK1 -0.0383 20 C14 1.5656 5.9923 0.8252 C.ar 1 UNK1 -0.0421 21 C15 1.3692 4.6483 0.5733 C.ar 1 UNK1 0.0300 22 N3 1.2308 3.7875 1.5628 N.ar 1 UNK1 -0.2349 23 Cl 1.5051 6.0111 4.8179 Cl 1 UNK1 -0.0797 24 C16 1.4588 -2.5432 2.0997 C.2 1 UNK1 0.2167 25 N4 1.6588 -1.8590 3.1880 N.2 1 UNK1 -0.2537 26 C17 2.5575 -2.3757 4.2232 C.3 1 UNK1 0.0320 27 O1 1.9990 -3.7761 1.9670 O.2 1 UNK1 -0.4922 28 C18 -0.3873 -2.8053 -2.4684 C.1 1 UNK1 0.0992 29 N5 -0.4913 -3.3575 -3.4557 N.1 1 UNK1 -0.1909 30 H -0.8119 1.9218 0.0761 H 1 UNK1 0.0278 31 H1 -2.3733 1.1433 -0.2761 H 1 UNK1 0.0278 32 H2 -1.7730 1.2165 1.3979 H 1 UNK1 0.0278 33 H3 -1.5037 -0.4645 -1.8309 H 1 UNK1 0.0634 34 H4 1.0178 -3.5995 -0.3417 H 1 UNK1 0.0638 35 H5 -0.1079 -0.5014 3.2226 H 1 UNK1 0.1552 36 H6 0.5024 0.3082 5.1591 H 1 UNK1 0.0668 37 H7 1.7634 7.4833 2.3627 H 1 UNK1 0.0634 38 H8 1.6820 6.6892 0.0084 H 1 UNK1 0.0633 39 H9 1.3325 4.2973 -0.4474 H 1 UNK1 0.0830 40 H10 2.2345 -3.3736 4.5197 H 1 UNK1 0.0473 41 H11 3.5735 -2.4241 3.8313 H 1 UNK1 0.0473 42 H12 2.5332 -1.7138 5.0889 H 1 UNK1 0.0473 43 H13 2.5166 -4.0631 2.7317 H 1 UNK1 0.2937 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 34 1 13 6 7 ar 14 6 24 1 15 7 8 1 16 8 9 am 17 8 35 1 18 9 10 2 19 9 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 36 1 24 13 14 1 25 13 15 ar 26 15 16 ar 27 16 17 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 23 1 32 19 20 ar 33 19 37 1 34 20 21 ar 35 20 38 1 36 21 22 ar 37 21 39 1 38 24 25 2 39 24 27 1 40 25 26 1 41 26 40 1 42 26 41 1 43 26 42 1 44 27 43 1 45 28 29 3 @MOLECULE FDBD01916 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9062 -0.6655 -0.6563 C.3 1 UNK1 -0.0464 2 C1 -0.8444 -2.0806 -0.0777 C.3 1 UNK1 0.0234 3 C2 -0.3226 -3.0453 -1.1444 C.3 1 UNK1 -0.0228 4 C3 -1.1409 -4.3096 -1.4145 C.3 1 UNK1 -0.0482 5 C4 -1.1301 -3.1723 -2.4378 C.3 1 UNK1 -0.0482 6 N 0.0560 -2.0968 1.0778 N.am 1 UNK1 -0.3084 7 C5 -0.4065 -1.7575 2.2974 C.2 1 UNK1 0.2462 8 O -1.5712 -1.4380 2.4386 O.2 1 UNK1 -0.2701 9 C6 0.5001 -1.7738 3.4608 C.ar 1 UNK1 0.0603 10 C7 1.8091 -2.2427 3.3249 C.ar 1 UNK1 -0.0294 11 C8 2.6522 -2.2552 4.4160 C.ar 1 UNK1 0.0429 12 C9 2.2072 -1.8045 5.6496 C.ar 1 UNK1 -0.0276 13 C10 0.9161 -1.3384 5.7987 C.ar 1 UNK1 0.0412 14 C11 0.0548 -1.3133 4.7085 C.ar 1 UNK1 0.0601 15 N1 -1.2475 -0.8432 4.8565 N.am 1 UNK1 -0.2787 16 C12 -1.9989 -1.2562 5.8964 C.2 1 UNK1 0.2668 17 O1 -1.5613 -2.0849 6.6718 O.2 1 UNK1 -0.2682 18 C13 -3.3478 -0.7049 6.0935 C.ar 1 UNK1 0.1321 19 C14 -4.0231 0.1394 5.2353 C.ar 1 UNK1 0.0030 20 C15 -5.2650 0.4168 5.8043 C.ar 1 UNK1 0.1292 21 Br -6.5986 1.5250 5.0498 Br 1 UNK1 -0.0268 22 N2 -5.3569 -0.2166 6.9476 N.ar 1 UNK1 -0.1574 23 N3 -4.1748 -0.9367 7.1611 N.ar 1 UNK1 -0.2071 24 C16 -3.8871 -1.7393 8.2677 C.ar 1 UNK1 0.1732 25 C17 -4.8778 -1.9950 9.2099 C.ar 1 UNK1 0.0851 26 C18 -4.5786 -2.7929 10.3019 C.ar 1 UNK1 -0.0383 27 C19 -3.2948 -3.3083 10.4128 C.ar 1 UNK1 -0.0421 28 C20 -2.3609 -3.0127 9.4388 C.ar 1 UNK1 0.0300 29 N4 -2.6761 -2.2539 8.4072 N.ar 1 UNK1 -0.2349 30 Cl -6.4672 -1.3229 9.0202 Cl 1 UNK1 -0.0797 31 Br1 0.3215 -0.7272 7.4866 Br 1 UNK1 -0.0483 32 Cl1 4.2783 -2.8383 4.2446 Cl 1 UNK1 -0.0835 33 H 0.0914 -0.3568 -0.9687 H 1 UNK1 0.0248 34 H1 -1.5761 -0.6534 -1.5160 H 1 UNK1 0.0248 35 H2 -1.2779 0.0218 0.1036 H 1 UNK1 0.0248 36 H3 -1.8420 -2.3892 0.2347 H 1 UNK1 0.0498 37 H4 0.7621 -3.1221 -1.2188 H 1 UNK1 0.0319 38 H5 -0.5945 -5.2185 -1.6664 H 1 UNK1 0.0269 39 H6 -2.0510 -4.4541 -0.8321 H 1 UNK1 0.0269 40 H7 -2.0330 -2.5685 -2.5288 H 1 UNK1 0.0269 41 H8 -0.5766 -3.3330 -3.3630 H 1 UNK1 0.0269 42 H9 0.9851 -2.3517 0.9651 H 1 UNK1 0.1493 43 H10 2.1602 -2.5954 2.3664 H 1 UNK1 0.0640 44 H11 2.8743 -1.8186 6.4989 H 1 UNK1 0.0644 45 H12 -1.6139 -0.2185 4.2112 H 1 UNK1 0.1552 46 H13 -3.6553 0.5175 4.2929 H 1 UNK1 0.0668 47 H14 -5.3271 -3.0087 11.0500 H 1 UNK1 0.0634 48 H15 -3.0286 -3.9337 11.2521 H 1 UNK1 0.0633 49 H16 -1.3607 -3.4116 9.5210 H 1 UNK1 0.0830 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 6 1 7 2 36 1 8 3 5 1 9 3 4 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 40 1 15 5 41 1 16 6 7 am 17 6 42 1 18 7 8 2 19 7 9 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 43 1 24 11 12 ar 25 11 32 1 26 12 13 ar 27 12 44 1 28 13 14 ar 29 13 31 1 30 14 15 1 31 15 16 am 32 15 45 1 33 16 17 2 34 16 18 1 35 18 23 ar 36 18 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UNK1 0.0671 17 C14 -2.7485 -0.6191 5.9670 C.2 1 UNK1 0.2474 18 O1 -3.8789 -0.9908 5.7189 O.2 1 UNK1 -0.2701 19 N1 -1.8288 -1.5029 6.4024 N.am 1 UNK1 -0.2937 20 C15 -2.1916 -2.9116 6.5767 C.3 1 UNK1 0.1158 21 C16 -3.3249 -3.0237 7.5985 C.3 1 UNK1 -0.0306 22 C17 -2.6538 -3.4887 5.2372 C.3 1 UNK1 -0.0306 23 C18 -1.0212 -3.6638 7.0574 C.1 1 UNK1 0.0878 24 N2 -0.1180 -4.2443 7.4285 N.1 1 UNK1 -0.1943 25 Cl -3.1566 1.1540 8.3706 Cl 1 UNK1 -0.0827 26 C19 -0.1837 -2.9360 -1.9311 C.3 1 UNK1 0.3230 27 C20 1.0437 -2.4794 -2.7222 C.3 1 UNK1 0.4362 28 F 2.1721 -2.5188 -1.8961 F 1 UNK1 -0.1666 29 F1 1.2365 -3.3301 -3.8159 F 1 UNK1 -0.1666 30 F2 0.8448 -1.1717 -3.1779 F 1 UNK1 -0.1666 31 C21 0.0781 -4.3222 -1.3386 C.3 1 UNK1 0.4362 32 F3 -1.0118 -4.7055 -0.5497 F 1 UNK1 -0.1666 33 F4 0.2522 -5.2466 -2.3742 F 1 UNK1 -0.1666 34 F5 1.2331 -4.2818 -0.5504 F 1 UNK1 -0.1666 35 F6 -1.2921 -2.9946 -2.7827 F 1 UNK1 -0.2177 36 H -0.7193 2.2720 -0.5400 H 1 UNK1 0.0278 37 H1 -2.1602 1.6115 -1.3498 H 1 UNK1 0.0278 38 H2 -2.2139 1.9976 0.3870 H 1 UNK1 0.0278 39 H3 -1.0093 -0.3748 -2.1446 H 1 UNK1 0.0625 40 H4 0.0421 -3.3480 0.7276 H 1 UNK1 0.0622 41 H5 -0.4025 -1.7540 2.5489 H 1 UNK1 0.0636 42 H6 -1.0287 1.6933 2.1280 H 1 UNK1 0.1551 43 H7 -1.1391 2.9501 3.4661 H 1 UNK1 0.0625 44 H8 -1.4237 4.5139 5.3419 H 1 UNK1 0.0618 45 H9 -2.3096 3.7255 7.4930 H 1 UNK1 0.0632 46 H10 -0.9268 -1.2064 6.6003 H 1 UNK1 0.1505 47 H11 -4.1915 -2.4667 7.2425 H 1 UNK1 0.0260 48 H12 -3.5948 -4.0717 7.7282 H 1 UNK1 0.0260 49 H13 -2.9956 -2.6125 8.5528 H 1 UNK1 0.0260 50 H14 -1.8465 -3.4088 4.5092 H 1 UNK1 0.0260 51 H15 -2.9237 -4.5368 5.3669 H 1 UNK1 0.0260 52 H16 -3.5204 -2.9317 4.8812 H 1 UNK1 0.0260 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 39 1 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 40 1 13 6 7 ar 14 6 41 1 15 7 8 1 16 8 9 am 17 8 42 1 18 9 10 2 19 9 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 43 1 24 13 14 ar 25 13 44 1 26 14 15 ar 27 14 45 1 28 15 16 ar 29 15 25 1 30 16 17 1 31 17 18 2 32 17 19 am 33 19 20 1 34 19 46 1 35 20 21 1 36 20 22 1 37 20 23 1 38 21 47 1 39 21 48 1 40 21 49 1 41 22 50 1 42 22 51 1 43 22 52 1 44 23 24 3 45 26 27 1 46 26 31 1 47 26 35 1 48 27 28 1 49 27 29 1 50 27 30 1 51 31 32 1 52 31 33 1 53 31 34 1 @MOLECULE FDBD01918 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5870 1.6232 -0.4237 C.3 1 UNK1 -0.0379 2 C1 -1.1288 0.2249 -0.0985 C.ar 1 UNK1 -0.0289 3 C2 -0.8770 -0.6744 -1.1162 C.ar 1 UNK1 -0.0503 4 C3 -0.4566 -1.9576 -0.8186 C.ar 1 UNK1 0.0072 5 C4 -0.2867 -2.3451 0.4981 C.ar 1 UNK1 -0.0532 6 C5 -0.5362 -1.4508 1.5203 C.ar 1 UNK1 -0.0399 7 C6 -0.9537 -0.1592 1.2246 C.ar 1 UNK1 0.0366 8 N -1.2072 0.7488 2.2572 N.am 1 UNK1 -0.2813 9 C7 -1.6996 0.3117 3.4332 C.2 1 UNK1 0.2490 10 O -2.0029 -0.8575 3.5681 O.2 1 UNK1 -0.2698 11 C8 -1.8709 1.2549 4.5596 C.ar 1 UNK1 0.0501 12 C9 -1.5302 2.5962 4.4078 C.ar 1 UNK1 -0.0488 13 C10 -1.6919 3.4743 5.4629 C.ar 1 UNK1 -0.0600 14 C11 -2.1919 3.0297 6.6737 C.ar 1 UNK1 -0.0478 15 C12 -2.5363 1.7011 6.8432 C.ar 1 UNK1 0.0262 16 C13 -2.3847 0.8029 5.7892 C.ar 1 UNK1 0.0619 17 C14 -2.7513 -0.6190 5.9649 C.2 1 UNK1 0.2463 18 O1 -3.8812 -0.9907 5.7150 O.2 1 UNK1 -0.2701 19 N1 -1.8324 -1.5028 6.4021 N.am 1 UNK1 -0.3047 20 C15 -2.1955 -2.9114 6.5761 C.3 1 UNK1 0.0485 21 C16 -3.3305 -3.0232 7.5960 C.3 1 UNK1 -0.0424 22 C17 -2.6554 -3.4888 5.2359 C.3 1 UNK1 -0.0424 23 C18 -0.9799 -3.6932 7.0781 C.3 1 UNK1 0.0861 24 S -0.5253 -3.1068 8.7334 S.O2 1 UNK1 -0.0318 25 O2 -0.0887 -1.7584 8.6319 O.2 1 UNK1 -0.1745 26 O3 -1.5770 -3.4298 9.6328 O.2 1 UNK1 -0.1745 27 C19 0.9071 -4.1505 9.1203 C.3 1 UNK1 0.0545 28 I -3.2919 1.0407 8.6822 I 1 UNK1 -0.0430 29 C20 -0.1833 -2.9362 -1.9316 C.3 1 UNK1 0.3230 30 C21 1.0444 -2.4796 -2.7222 C.3 1 UNK1 0.4362 31 F 2.1725 -2.5191 -1.8957 F 1 UNK1 -0.1666 32 F1 1.2376 -3.3304 -3.8159 F 1 UNK1 -0.1666 33 F2 0.8457 -1.1720 -3.1780 F 1 UNK1 -0.1666 34 C22 0.0782 -4.3224 -1.3390 C.3 1 UNK1 0.4362 35 F3 -1.0120 -4.7057 -0.5505 F 1 UNK1 -0.1666 36 F4 0.2527 -5.2468 -2.3745 F 1 UNK1 -0.1666 37 F5 1.2329 -4.2821 -0.5503 F 1 UNK1 -0.1666 38 F6 -1.2914 -2.9948 -2.7836 F 1 UNK1 -0.2177 39 H -0.7190 2.2719 -0.5411 H 1 UNK1 0.0278 40 H1 -2.1599 1.6114 -1.3509 H 1 UNK1 0.0278 41 H2 -2.2136 1.9977 0.3858 H 1 UNK1 0.0278 42 H3 -1.0091 -0.3751 -2.1454 H 1 UNK1 0.0625 43 H4 0.0411 -3.3483 0.7272 H 1 UNK1 0.0622 44 H5 -0.4033 -1.7540 2.5483 H 1 UNK1 0.0636 45 H6 -1.0287 1.6934 2.1272 H 1 UNK1 0.1551 46 H7 -1.1393 2.9506 3.4655 H 1 UNK1 0.0625 47 H8 -1.4258 4.5139 5.3415 H 1 UNK1 0.0618 48 H9 -2.3139 3.7243 7.4917 H 1 UNK1 0.0628 49 H10 -0.9307 -1.2062 6.6015 H 1 UNK1 0.1496 50 H11 -4.1965 -2.4662 7.2384 H 1 UNK1 0.0251 51 H12 -3.6007 -4.0712 7.7255 H 1 UNK1 0.0251 52 H13 -3.0029 -2.6119 8.5507 H 1 UNK1 0.0251 53 H14 -1.8468 -3.4091 4.5093 H 1 UNK1 0.0251 54 H15 -2.9256 -4.5368 5.3654 H 1 UNK1 0.0251 55 H16 -3.5214 -2.9318 4.8783 H 1 UNK1 0.0251 56 H17 -1.2238 -4.7546 7.1229 H 1 UNK1 0.0521 57 H18 -0.1433 -3.5411 6.3962 H 1 UNK1 0.0521 58 H19 1.6883 -3.9849 8.3784 H 1 UNK1 0.0464 59 H20 1.2859 -3.8952 10.1100 H 1 UNK1 0.0464 60 H21 0.6077 -5.1985 9.1051 H 1 UNK1 0.0464 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 42 1 9 4 5 ar 10 4 29 1 11 5 6 ar 12 5 43 1 13 6 7 ar 14 6 44 1 15 7 8 1 16 8 9 am 17 8 45 1 18 9 10 2 19 9 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 46 1 24 13 14 ar 25 13 47 1 26 14 15 ar 27 14 48 1 28 15 16 ar 29 15 28 1 30 16 17 1 31 17 18 2 32 17 19 am 33 19 20 1 34 19 49 1 35 20 21 1 36 20 22 1 37 20 23 1 38 21 50 1 39 21 51 1 40 21 52 1 41 22 53 1 42 22 54 1 43 22 55 1 44 23 24 1 45 23 56 1 46 23 57 1 47 24 25 2 48 24 26 2 49 24 27 1 50 27 58 1 51 27 59 1 52 27 60 1 53 29 30 1 54 29 34 1 55 29 38 1 56 30 31 1 57 30 32 1 58 30 33 1 59 34 35 1 60 34 36 1 61 34 37 1 @MOLECULE FDBD01919 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1778 -0.2814 1.0918 C.3 1 UNK1 -0.0379 2 C1 1.4726 0.1902 -0.1537 C.ar 1 UNK1 -0.0273 3 C2 1.6324 -0.4984 -1.3347 C.ar 1 UNK1 -0.0396 4 C3 0.9806 -0.0676 -2.4961 C.ar 1 UNK1 0.0529 5 C4 0.1659 1.0626 -2.4602 C.ar 1 UNK1 -0.0304 6 C5 0.0034 1.7602 -1.2659 C.ar 1 UNK1 0.0593 7 C6 0.6580 1.3161 -0.1045 C.ar 1 UNK1 0.0489 8 N 0.4999 2.0073 1.0892 N.am 1 UNK1 -0.2793 9 C7 0.0881 1.3566 2.1953 C.2 1 UNK1 0.2668 10 O -0.0488 0.1481 2.1744 O.2 1 UNK1 -0.2682 11 C8 -0.1958 2.1074 3.4271 C.ar 1 UNK1 0.1313 12 C9 -0.1967 3.4805 3.5702 C.ar 1 UNK1 -0.0062 13 C10 -0.5151 3.7679 4.8955 C.ar 1 UNK1 0.0873 14 C11 -0.6275 5.1477 5.4909 C.3 1 UNK1 0.1065 15 N1 -1.9427 5.3038 6.1170 N.ar 1 UNK1 -0.1569 16 N2 -3.0039 5.7382 5.5285 N.ar 1 UNK1 -0.1259 17 C12 -3.9790 5.7380 6.4039 C.ar 1 UNK1 0.2768 18 C13 -5.4032 6.1667 6.1609 C.3 1 UNK1 0.4558 19 F -6.2223 5.0359 6.0744 F 1 UNK1 -0.1631 20 F1 -5.8339 6.9747 7.2187 F 1 UNK1 -0.1631 21 F2 -5.4755 6.8876 4.9642 F 1 UNK1 -0.1631 22 N3 -3.4706 5.2860 7.5504 N.ar 1 UNK1 -0.1036 23 N4 -2.2249 5.0237 7.3419 N.ar 1 UNK1 -0.0455 24 N5 -0.7013 2.6426 5.5393 N.ar 1 UNK1 -0.1673 25 N6 -0.5155 1.5772 4.6495 N.ar 1 UNK1 -0.2078 26 C14 -0.6268 0.2184 4.9553 C.ar 1 UNK1 0.1732 27 C15 -0.8184 -0.1774 6.2749 C.ar 1 UNK1 0.0851 28 C16 -0.9271 -1.5279 6.5636 C.ar 1 UNK1 -0.0383 29 C17 -0.8400 -2.4370 5.5186 C.ar 1 UNK1 -0.0421 30 C18 -0.6490 -1.9720 4.2319 C.ar 1 UNK1 0.0300 31 N7 -0.5545 -0.6796 3.9864 N.ar 1 UNK1 -0.2349 32 Cl -0.9192 1.0044 7.5424 Cl 1 UNK1 -0.0797 33 C19 -0.8568 2.9580 -1.2190 C.2 1 UNK1 0.2457 34 O1 -1.0762 3.5077 -0.1569 O.2 1 UNK1 -0.2701 35 N8 -1.3994 3.4428 -2.3535 N.am 1 UNK1 -0.3144 36 C20 -2.2535 4.6321 -2.3070 C.3 1 UNK1 0.0004 37 C21 1.1513 -0.7881 -3.7218 C.1 1 UNK1 0.0992 38 N9 1.2868 -1.3596 -4.6942 N.1 1 UNK1 -0.1909 39 H 1.5232 -0.9522 1.6481 H 1 UNK1 0.0278 40 H1 3.0896 -0.8106 0.8147 H 1 UNK1 0.0278 41 H2 2.4309 0.5775 1.7133 H 1 UNK1 0.0278 42 H3 2.2634 -1.3743 -1.3655 H 1 UNK1 0.0634 43 H4 -0.3374 1.3965 -3.3555 H 1 UNK1 0.0638 44 H5 0.6859 2.9586 1.1272 H 1 UNK1 0.1552 45 H6 0.0122 4.2021 2.7942 H 1 UNK1 0.0660 46 H7 0.1508 5.2839 6.2418 H 1 UNK1 0.0593 47 H8 -0.5084 5.8935 4.7049 H 1 UNK1 0.0593 48 H9 -1.0758 -1.8655 7.5786 H 1 UNK1 0.0634 49 H10 -0.9203 -3.4969 5.7094 H 1 UNK1 0.0633 50 H11 -0.5803 -2.6758 3.4156 H 1 UNK1 0.0830 51 H12 -1.2244 3.0042 -3.2008 H 1 UNK1 0.1487 52 H13 -2.5972 4.8723 -3.3132 H 1 UNK1 0.0426 53 H14 -3.1135 4.4370 -1.6663 H 1 UNK1 0.0426 54 H15 -1.6855 5.4720 -1.9070 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 42 1 9 4 5 ar 10 4 37 1 11 5 6 ar 12 5 43 1 13 6 7 ar 14 6 33 1 15 7 8 1 16 8 9 am 17 8 44 1 18 9 10 2 19 9 11 1 20 11 25 ar 21 11 12 ar 22 12 13 ar 23 12 45 1 24 13 14 1 25 13 24 ar 26 14 15 1 27 14 46 1 28 14 47 1 29 15 23 ar 30 15 16 ar 31 16 17 ar 32 17 18 1 33 17 22 ar 34 18 19 1 35 18 20 1 36 18 21 1 37 22 23 ar 38 24 25 ar 39 25 26 1 40 26 31 ar 41 26 27 ar 42 27 28 ar 43 27 32 1 44 28 29 ar 45 28 48 1 46 29 30 ar 47 29 49 1 48 30 31 ar 49 30 50 1 50 33 34 2 51 33 35 am 52 35 36 1 53 35 51 1 54 36 52 1 55 36 53 1 56 36 54 1 57 37 38 3 @MOLECULE FDBD01920 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0530 2 C1 1.4167 2.0553 -0.0004 C.3 1 UNK1 -0.0525 3 C2 2.1328 1.5619 -1.2592 C.3 1 UNK1 -0.0461 4 C3 2.1536 0.0321 -1.2676 C.3 1 UNK1 -0.0123 5 C4 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0461 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0525 7 C6 2.8590 -0.4539 -2.5075 C.ar 1 UNK1 0.0016 8 C7 2.3742 -0.1155 -3.7563 C.ar 1 UNK1 -0.0244 9 C8 3.0206 -0.5614 -4.8941 C.ar 1 UNK1 0.1289 10 C9 4.1537 -1.3466 -4.7856 C.ar 1 UNK1 0.0024 11 C10 4.6425 -1.6873 -3.5395 C.ar 1 UNK1 0.1697 12 C11 3.9987 -1.2367 -2.3960 C.ar 1 UNK1 0.1505 13 O 4.4780 -1.5701 -1.1688 O.3 1 UNK1 -0.5042 14 N 5.8555 -2.5278 -3.4241 N.pl3 1 UNK1 0.0601 15 O1 6.4230 -2.9193 -4.4282 O.2 1 UNK1 -0.1260 16 O2 6.2861 -2.8280 -2.3250 O.2 1 UNK1 -0.1260 17 N1 2.4985 -0.1982 -6.2307 N.pl3 1 UNK1 0.0565 18 O3 1.5003 0.4930 -6.3275 O.2 1 UNK1 -0.1261 19 O4 3.0672 -0.5905 -7.2338 O.2 1 UNK1 -0.1261 20 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0265 21 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0265 22 H2 1.9342 1.7008 0.8664 H 1 UNK1 0.0265 23 H3 1.4023 3.1252 0.0056 H 1 UNK1 0.0265 24 H4 3.1366 1.9323 -1.2668 H 1 UNK1 0.0271 25 H5 1.6152 1.9163 -2.1260 H 1 UNK1 0.0271 26 H6 2.6711 -0.3223 -0.4007 H 1 UNK1 0.0350 27 H7 0.7327 -1.5674 -1.2627 H 1 UNK1 0.0271 28 H8 0.2007 -0.1431 -2.1237 H 1 UNK1 0.0271 29 H9 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0265 30 H10 0.5197 -0.3585 0.8688 H 1 UNK1 0.0265 31 H11 1.5289 0.4706 -3.8398 H 1 UNK1 0.0644 32 H12 4.6345 -1.6783 -5.6364 H 1 UNK1 0.0664 33 H13 4.0426 -1.2653 -0.3971 H 1 UNK1 0.2922 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 17 1 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 2 19 17 18 2 20 17 19 2 21 1 20 1 22 1 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 8 31 1 33 10 32 1 34 13 33 1 @MOLECULE FDBD01921 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0866 2.1839 0.9212 C.3 1 UNK1 -0.0585 2 C1 -0.2069 0.7127 0.6208 C.3 1 UNK1 -0.0177 3 C2 0.1313 0.4133 -0.8410 C.3 1 UNK1 -0.0585 4 C3 0.6310 -0.1602 1.5191 C.ar 1 UNK1 0.0039 5 C4 0.0225 -1.0686 2.3638 C.ar 1 UNK1 -0.0133 6 C5 -1.4797 -1.1863 2.3865 C.3 1 UNK1 -0.0372 7 C6 0.7906 -1.8699 3.1879 C.ar 1 UNK1 0.1317 8 C7 2.1693 -1.7644 3.1694 C.ar 1 UNK1 0.0027 9 C8 2.7824 -0.8575 2.3271 C.ar 1 UNK1 0.1698 10 C9 2.0140 -0.0564 1.4946 C.ar 1 UNK1 0.1507 11 O 2.6149 0.8363 0.6646 O.3 1 UNK1 -0.5042 12 N 4.2582 -0.7450 2.3078 N.pl3 1 UNK1 0.0601 13 O1 4.9324 -1.4523 3.0349 O.2 1 UNK1 -0.1260 14 O2 4.7983 0.0549 1.5648 O.2 1 UNK1 -0.1260 15 N1 0.1361 -2.8423 4.0919 N.pl3 1 UNK1 0.0568 16 O3 0.8000 -3.4613 4.9040 O.2 1 UNK1 -0.1261 17 O4 -1.0665 -3.0234 4.0237 O.2 1 UNK1 -0.1261 18 H -0.5083 2.8037 0.2834 H 1 UNK1 0.0235 19 H1 1.1232 2.3836 0.7467 H 1 UNK1 0.0235 20 H2 -0.1498 2.3932 1.9435 H 1 UNK1 0.0235 21 H3 -1.2435 0.5130 0.7952 H 1 UNK1 0.0345 22 H4 1.1679 0.6130 -1.0154 H 1 UNK1 0.0235 23 H5 -0.4636 1.0331 -1.4789 H 1 UNK1 0.0235 24 H6 -0.0740 -0.6156 -1.0511 H 1 UNK1 0.0235 25 H7 -1.9023 -0.4937 1.6889 H 1 UNK1 0.0278 26 H8 -1.8399 -0.9666 3.3698 H 1 UNK1 0.0278 27 H9 -1.7636 -2.1821 2.1169 H 1 UNK1 0.0278 28 H10 2.7406 -2.3637 3.7854 H 1 UNK1 0.0664 29 H11 2.0953 1.3769 0.1027 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 10 ar 5 4 5 ar 6 5 6 1 7 5 7 ar 8 7 8 ar 9 7 15 1 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 1 14 12 13 2 15 12 14 2 16 15 16 2 17 15 17 2 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 6 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 11 29 1 @MOLECULE FDBD01922 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0554 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0466 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 -0.0151 5 C4 -0.6921 -2.5562 -1.3801 C.3 1 UNK1 -0.0583 6 C5 1.5495 -2.5123 -2.4395 C.ar 1 UNK1 0.0013 7 C6 1.1756 -2.1721 -3.7253 C.ar 1 UNK1 -0.0244 8 C7 1.9184 -2.6171 -4.8030 C.ar 1 UNK1 0.1289 9 C8 3.0374 -3.4030 -4.5971 C.ar 1 UNK1 0.0024 10 C9 3.4157 -3.7454 -3.3136 C.ar 1 UNK1 0.1697 11 C10 2.6748 -3.2957 -2.2300 C.ar 1 UNK1 0.1505 12 O 3.0452 -3.6309 -0.9661 O.3 1 UNK1 -0.5042 13 N 4.6136 -4.5867 -3.0939 N.pl3 1 UNK1 0.0601 14 O1 5.2662 -4.9773 -4.0453 O.2 1 UNK1 -0.1260 15 O2 4.9467 -4.8883 -1.9619 O.2 1 UNK1 -0.1260 16 N1 1.5150 -2.2520 -6.1796 N.pl3 1 UNK1 0.0565 17 O3 0.5293 -1.5602 -6.3621 O.2 1 UNK1 -0.1261 18 O4 2.1687 -2.6435 -7.1298 O.2 1 UNK1 -0.1261 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 21 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 24 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0271 25 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0271 26 H7 1.1789 -2.3830 -0.3570 H 1 UNK1 0.0347 27 H8 -1.1319 -2.2005 -2.2884 H 1 UNK1 0.0236 28 H9 -1.2676 -2.2119 -0.5464 H 1 UNK1 0.0236 29 H10 -0.6776 -3.6261 -1.3859 H 1 UNK1 0.0236 30 H11 0.3411 -1.5853 -3.8814 H 1 UNK1 0.0644 31 H12 3.5903 -3.7340 -5.4032 H 1 UNK1 0.0664 32 H13 2.5443 -3.3268 -0.2349 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 16 1 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 1 15 13 14 2 16 13 15 2 17 16 17 2 18 16 18 2 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 7 30 1 31 9 31 1 32 12 32 1 @MOLECULE FDBD01923 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0361 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0046 3 C2 0.0057 -0.6889 -1.1980 C.ar 1 UNK1 -0.0250 4 C3 0.0240 -2.0712 -1.2062 C.ar 1 UNK1 0.1288 5 C4 0.0391 -2.7720 -0.0142 C.ar 1 UNK1 0.0024 6 C5 0.0359 -2.0920 1.1881 C.ar 1 UNK1 0.1697 7 C6 0.0230 -0.7046 1.1991 C.ar 1 UNK1 0.1500 8 O 0.0203 -0.0333 2.3807 O.3 1 UNK1 -0.5042 9 N 0.0521 -2.8428 2.4637 N.pl3 1 UNK1 0.0601 10 O1 0.0682 -4.0606 2.4534 O.2 1 UNK1 -0.1260 11 O2 0.0493 -2.2426 3.5236 O.2 1 UNK1 -0.1260 12 N1 0.0269 -2.8024 -2.4932 N.pl3 1 UNK1 0.0565 13 O3 0.0132 -2.1862 -3.5438 O.2 1 UNK1 -0.1261 14 O4 0.0429 -4.0203 -2.5017 O.2 1 UNK1 -0.1261 15 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0279 16 H1 -0.8993 1.8503 -0.4880 H 1 UNK1 0.0279 17 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0279 18 H3 -0.0053 -0.1681 -2.0889 H 1 UNK1 0.0644 19 H4 0.0528 -3.8039 -0.0229 H 1 UNK1 0.0664 20 H5 0.0116 0.9036 2.3872 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 1 11 9 10 2 12 9 11 2 13 12 13 2 14 12 14 2 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBD01926 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0547 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0391 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 0.0173 5 N 1.4247 -2.4998 -2.4705 N.3 1 UNK1 -0.1888 6 S 1.9261 -4.0746 -2.5743 S.O2 1 UNK1 0.1009 7 O 2.5583 -4.1581 -3.8442 O.2 1 UNK1 -0.1522 8 O1 2.6587 -4.2889 -1.3757 O.2 1 UNK1 -0.1522 9 C4 0.3905 -5.0403 -2.5631 C.3 1 UNK1 0.4443 10 C5 0.7245 -6.5305 -2.6556 C.3 1 UNK1 0.3999 11 C6 -0.5707 -7.3449 -2.6461 C.3 1 UNK1 0.3857 12 C7 -0.2367 -8.8352 -2.7387 C.3 1 UNK1 0.3841 13 C8 -1.5319 -9.6496 -2.7292 C.3 1 UNK1 0.3841 14 C9 -1.1979 -11.1399 -2.8217 C.3 1 UNK1 0.3868 15 C10 -2.4931 -11.9543 -2.8122 C.3 1 UNK1 0.4087 16 C11 -2.1592 -13.4445 -2.9048 C.3 1 UNK1 0.4603 17 F -1.3680 -13.8139 -1.8117 F 1 UNK1 -0.1648 18 F1 -3.3434 -14.1893 -2.8961 F 1 UNK1 -0.1648 19 F2 -1.4607 -13.6931 -4.0911 F 1 UNK1 -0.1648 20 F3 -3.1916 -11.7057 -1.6258 F 1 UNK1 -0.1889 21 F4 -3.2843 -11.5850 -3.9053 F 1 UNK1 -0.1889 22 F5 -0.4994 -11.3884 -4.0081 F 1 UNK1 -0.1919 23 F6 -0.4068 -11.5092 -1.7286 F 1 UNK1 -0.1919 24 F7 -2.2304 -9.4011 -1.5428 F 1 UNK1 -0.1920 25 F8 -2.3231 -9.2803 -3.8223 F 1 UNK1 -0.1920 26 F9 0.4618 -9.0837 -3.9251 F 1 UNK1 -0.1920 27 F10 0.5544 -9.2045 -1.6456 F 1 UNK1 -0.1920 28 F11 -1.2692 -7.0964 -1.4598 F 1 UNK1 -0.1919 29 F12 -1.3619 -6.9756 -3.7392 F 1 UNK1 -0.1919 30 F13 1.4230 -6.7791 -3.8420 F 1 UNK1 -0.1901 31 F14 1.5156 -6.8998 -1.5625 F 1 UNK1 -0.1901 32 F15 -0.3080 -4.7917 -1.3767 F 1 UNK1 -0.1726 33 F16 -0.4006 -4.6709 -3.6562 F 1 UNK1 -0.1726 34 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 35 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 36 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 37 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 38 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 39 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0278 40 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0278 41 H7 -0.2648 -2.3977 -1.2576 H 1 UNK1 0.0441 42 H8 1.2566 -2.3817 -0.3983 H 1 UNK1 0.0441 43 H9 2.2550 -1.9183 -2.5840 H 1 UNK1 0.1478 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 2 8 6 9 1 9 9 10 1 10 9 32 1 11 9 33 1 12 10 11 1 13 10 30 1 14 10 31 1 15 11 12 1 16 11 28 1 17 11 29 1 18 12 13 1 19 12 26 1 20 12 27 1 21 13 14 1 22 13 24 1 23 13 25 1 24 14 15 1 25 14 22 1 26 14 23 1 27 15 16 1 28 15 20 1 29 15 21 1 30 16 17 1 31 16 18 1 32 16 19 1 33 1 34 1 34 1 35 1 35 1 36 1 36 2 37 1 37 2 38 1 38 3 39 1 39 3 40 1 40 4 41 1 41 4 42 1 42 5 43 1 @MOLECULE FDBD01929 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0510 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0145 3 N 0.6878 -0.4765 -1.2033 N.3 1 UNK1 -0.1890 4 S 1.1892 -2.0514 -1.3071 S.O2 1 UNK1 0.1009 5 O 1.8214 -2.1348 -2.5770 O.2 1 UNK1 -0.1522 6 O1 1.9218 -2.2656 -0.1085 O.2 1 UNK1 -0.1522 7 C2 -0.3464 -3.0170 -1.2959 C.3 1 UNK1 0.4443 8 C3 -0.0124 -4.5072 -1.3884 C.3 1 UNK1 0.3999 9 C4 -1.3076 -5.3217 -1.3789 C.3 1 UNK1 0.3857 10 C5 -0.9736 -6.8119 -1.4715 C.3 1 UNK1 0.3841 11 C6 -2.2688 -7.6264 -1.4620 C.3 1 UNK1 0.3841 12 C7 -1.9348 -9.1166 -1.5545 C.3 1 UNK1 0.3868 13 C8 -3.2300 -9.9311 -1.5450 C.3 1 UNK1 0.4087 14 C9 -2.8960 -11.4213 -1.6375 C.3 1 UNK1 0.4603 15 F -2.1049 -11.7906 -0.5445 F 1 UNK1 -0.1648 16 F1 -4.0803 -12.1660 -1.6289 F 1 UNK1 -0.1648 17 F2 -2.1975 -11.6699 -2.8239 F 1 UNK1 -0.1648 18 F3 -3.9285 -9.6825 -0.3586 F 1 UNK1 -0.1889 19 F4 -4.0212 -9.5617 -2.6381 F 1 UNK1 -0.1889 20 F5 -1.2363 -9.3652 -2.7409 F 1 UNK1 -0.1919 21 F6 -1.1437 -9.4860 -0.4614 F 1 UNK1 -0.1919 22 F7 -2.9673 -7.3778 -0.2756 F 1 UNK1 -0.1920 23 F8 -3.0599 -7.2570 -2.5551 F 1 UNK1 -0.1920 24 F9 -0.2751 -7.0605 -2.6578 F 1 UNK1 -0.1920 25 F10 -0.1825 -7.1813 -0.3784 F 1 UNK1 -0.1920 26 F11 -2.0061 -5.0731 -0.1925 F 1 UNK1 -0.1919 27 F12 -2.0987 -4.9523 -2.4720 F 1 UNK1 -0.1919 28 F13 0.6861 -4.7558 -2.5748 F 1 UNK1 -0.1901 29 F14 0.7787 -4.8766 -0.2953 F 1 UNK1 -0.1901 30 F15 -1.0449 -2.7684 -0.1095 F 1 UNK1 -0.1726 31 F16 -1.1375 -2.6476 -2.3890 F 1 UNK1 -0.1726 32 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0242 33 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0242 34 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0242 35 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0438 36 H4 0.5196 -0.3585 0.8689 H 1 UNK1 0.0438 37 H5 1.5181 0.1050 -1.3167 H 1 UNK1 0.1478 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 2 6 4 7 1 7 7 8 1 8 7 30 1 9 7 31 1 10 8 9 1 11 8 28 1 12 8 29 1 13 9 10 1 14 9 26 1 15 9 27 1 16 10 11 1 17 10 24 1 18 10 25 1 19 11 12 1 20 11 22 1 21 11 23 1 22 12 13 1 23 12 20 1 24 12 21 1 25 13 14 1 26 13 18 1 27 13 19 1 28 14 15 1 29 14 16 1 30 14 17 1 31 1 32 1 32 1 33 1 33 1 34 1 34 2 35 1 35 2 36 1 36 3 37 1 @MOLECULE FDBD01930 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5062 1.4604 -0.2363 C.3 1 UNK1 -0.0397 2 C1 1.2563 -0.0255 -0.2089 C.ar 1 UNK1 -0.0501 3 C2 0.2731 -0.5736 -1.0136 C.ar 1 UNK1 -0.0568 4 C3 0.0391 -1.9329 -0.9930 C.ar 1 UNK1 -0.0358 5 C4 0.7969 -2.7558 -0.1584 C.ar 1 UNK1 0.0682 6 C5 1.7872 -2.1968 0.6503 C.ar 1 UNK1 -0.0248 7 C6 2.6105 -3.0778 1.5541 C.3 1 UNK1 -0.0377 8 C7 2.0147 -0.8362 0.6163 C.ar 1 UNK1 -0.0539 9 N 0.5689 -4.1079 -0.1328 N.2 1 UNK1 -0.2398 10 C8 0.4842 -4.7747 -1.2473 C.2 1 UNK1 0.0891 11 N1 0.3304 -6.1381 -1.2212 N.pl3 1 UNK1 -0.2852 12 C9 0.2617 -6.8430 0.0612 C.3 1 UNK1 0.0074 13 C10 0.2411 -6.8411 -2.3963 C.2 1 UNK1 0.0891 14 N2 0.0953 -8.1342 -2.3715 N.2 1 UNK1 -0.2398 15 C11 -0.1071 -8.8240 -3.5395 C.ar 1 UNK1 0.0682 16 C12 -1.0674 -8.3879 -4.4536 C.ar 1 UNK1 -0.0358 17 C13 -1.2660 -9.0863 -5.6265 C.ar 1 UNK1 -0.0568 18 C14 -0.5160 -10.2171 -5.8975 C.ar 1 UNK1 -0.0501 19 C15 -0.7383 -10.9750 -7.1809 C.3 1 UNK1 -0.0397 20 C16 0.4374 -10.6545 -4.9957 C.ar 1 UNK1 -0.0539 21 C17 0.6503 -9.9615 -3.8216 C.ar 1 UNK1 -0.0248 22 C18 1.6893 -10.4394 -2.8403 C.3 1 UNK1 -0.0377 23 H 2.2958 1.7019 0.4442 H 1 UNK1 0.0278 24 H1 0.6152 1.9773 0.0533 H 1 UNK1 0.0278 25 H2 1.7850 1.7570 -1.2259 H 1 UNK1 0.0278 26 H3 -0.2864 0.0359 -1.6305 H 1 UNK1 0.0621 27 H4 -0.6947 -2.3405 -1.5934 H 1 UNK1 0.0639 28 H5 2.2940 -4.0942 1.4463 H 1 UNK1 0.0278 29 H6 2.4786 -2.7690 2.5700 H 1 UNK1 0.0278 30 H7 3.6436 -2.9958 1.2877 H 1 UNK1 0.0278 31 H8 2.7523 -0.4226 1.2078 H 1 UNK1 0.0623 32 H9 0.5327 -4.2781 -2.1507 H 1 UNK1 0.1003 33 H10 0.3481 -6.1375 0.8610 H 1 UNK1 0.0432 34 H11 1.0615 -7.5511 0.1222 H 1 UNK1 0.0432 35 H12 -0.6747 -7.3552 0.1370 H 1 UNK1 0.0432 36 H13 0.2895 -6.3445 -3.2997 H 1 UNK1 0.1003 37 H14 -1.6276 -7.5449 -4.2525 H 1 UNK1 0.0639 38 H15 -1.9755 -8.7647 -6.3034 H 1 UNK1 0.0621 39 H16 -1.5072 -10.4953 -7.7498 H 1 UNK1 0.0278 40 H17 -1.0343 -11.9783 -6.9559 H 1 UNK1 0.0278 41 H18 0.1688 -10.9895 -7.7483 H 1 UNK1 0.0278 42 H19 0.9907 -11.5010 -5.2015 H 1 UNK1 0.0623 43 H20 1.7122 -9.7817 -1.9966 H 1 UNK1 0.0278 44 H21 2.6493 -10.4470 -3.3128 H 1 UNK1 0.0278 45 H22 1.4441 -11.4287 -2.5148 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 1 9 6 8 ar 10 9 10 2 11 10 11 1 12 11 12 1 13 11 13 1 14 13 14 2 15 14 15 1 16 15 21 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 1 21 18 20 ar 22 20 21 ar 23 21 22 1 24 1 23 1 25 1 24 1 26 1 25 1 27 3 26 1 28 4 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 10 32 1 34 12 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 16 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @MOLECULE FDBD01931 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1525 1.4918 0.0091 C.3 1 UNK1 -0.0377 2 C1 -0.0590 -0.0123 0.0032 C.ar 1 UNK1 -0.0237 3 C2 -0.0518 -0.6997 -1.1933 C.ar 1 UNK1 -0.0385 4 C3 0.0341 -2.0813 -1.2003 C.ar 1 UNK1 0.0414 5 C4 0.1131 -2.7816 -0.0083 C.ar 1 UNK1 -0.0414 6 C5 0.1068 -2.1052 1.1939 C.ar 1 UNK1 -0.0346 7 C6 0.0263 -0.7121 1.2070 C.ar 1 UNK1 0.0683 8 N 0.0196 -0.0339 2.3998 N.2 1 UNK1 -0.2402 9 C7 -0.7720 -0.4149 3.3609 C.2 1 UNK1 0.0840 10 N1 -0.7034 0.1925 4.5850 N.pl3 1 UNK1 -0.3272 11 C8 0.2607 1.2715 4.8143 C.3 1 UNK1 0.0012 12 C9 -1.5940 -0.2361 5.6664 C.3 1 UNK1 0.0012 13 Cl 0.0420 -2.9394 -2.7094 Cl 1 UNK1 -0.0835 14 H -0.1445 1.8457 1.0189 H 1 UNK1 0.0278 15 H1 -1.0613 1.7945 -0.4677 H 1 UNK1 0.0278 16 H2 0.6819 1.9031 -0.5196 H 1 UNK1 0.0278 17 H3 -0.1106 -0.1828 -2.0846 H 1 UNK1 0.0635 18 H4 0.1768 -3.8116 -0.0194 H 1 UNK1 0.0633 19 H5 0.1615 -2.6283 2.0818 H 1 UNK1 0.0639 20 H6 -1.4511 -1.1750 3.1993 H 1 UNK1 0.0999 21 H7 0.8203 1.4460 3.9191 H 1 UNK1 0.0428 22 H8 0.9276 0.9923 5.6031 H 1 UNK1 0.0428 23 H9 -0.2616 2.1643 5.0882 H 1 UNK1 0.0428 24 H10 -2.2233 -1.0280 5.3174 H 1 UNK1 0.0428 25 H11 -2.1992 0.5893 5.9783 H 1 UNK1 0.0428 26 H12 -1.0099 -0.5827 6.4932 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 13 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 9 10 1 12 10 11 1 13 10 12 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBD01932 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9538 -0.3027 2.4756 C.3 1 UNK1 0.0032 2 N 0.4263 -0.7874 1.1977 N.am 1 UNK1 -0.2839 3 C1 -0.6526 -1.5948 1.1767 C.2 1 UNK1 0.4053 4 O -1.1879 -1.9207 2.2178 O.2 1 UNK1 -0.2260 5 O1 -1.1376 -2.0404 0.0020 O.3 1 UNK1 -0.4115 6 C2 -2.2897 -2.7607 0.0432 C.ar 1 UNK1 0.1352 7 C3 -3.5057 -2.1149 0.2233 C.ar 1 UNK1 -0.0190 8 C4 -4.6804 -2.8422 0.2660 C.ar 1 UNK1 -0.0563 9 C5 -4.6521 -4.2154 0.1300 C.ar 1 UNK1 -0.0360 10 C6 -3.4346 -4.8728 -0.0518 C.ar 1 UNK1 0.0688 11 C7 -2.2507 -4.1371 -0.1000 C.ar 1 UNK1 0.0063 12 N1 -3.4029 -6.2376 -0.1873 N.2 1 UNK1 -0.2404 13 C8 -4.1048 -6.9879 0.6129 C.2 1 UNK1 0.0840 14 N2 -4.0731 -8.3487 0.4778 N.pl3 1 UNK1 -0.3272 15 C9 -3.2496 -8.9621 -0.5671 C.3 1 UNK1 0.0012 16 C10 -4.8628 -9.1928 1.3779 C.3 1 UNK1 0.0012 17 H 1.8210 0.3320 2.2934 H 1 UNK1 0.0427 18 H1 0.1848 0.2721 2.9915 H 1 UNK1 0.0427 19 H2 1.2482 -1.1517 3.0926 H 1 UNK1 0.0427 20 H3 0.8536 -0.5273 0.3666 H 1 UNK1 0.1517 21 H4 -3.5338 -1.0406 0.3306 H 1 UNK1 0.0654 22 H5 -5.6232 -2.3345 0.4067 H 1 UNK1 0.0619 23 H6 -5.5715 -4.7809 0.1646 H 1 UNK1 0.0639 24 H7 -1.3056 -4.6404 -0.2408 H 1 UNK1 0.0676 25 H8 -4.7119 -6.5357 1.3832 H 1 UNK1 0.0999 26 H9 -2.2524 -9.1605 -0.1741 H 1 UNK1 0.0428 27 H10 -3.7068 -9.8983 -0.8873 H 1 UNK1 0.0428 28 H11 -3.1767 -8.2839 -1.4172 H 1 UNK1 0.0428 29 H12 -5.9189 -8.9427 1.2773 H 1 UNK1 0.0428 30 H13 -4.7113 -10.2408 1.1194 H 1 UNK1 0.0428 31 H14 -4.5456 -9.0228 2.4068 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 am 6 2 20 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 12 13 2 22 13 14 1 23 13 25 1 24 14 15 1 25 14 16 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE FDBD01933 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0187 1.4386 0.0350 C.3 1 UNK1 -0.0376 2 C1 -0.0054 -0.0682 0.0359 C.ar 1 UNK1 -0.0216 3 C2 0.0058 -0.7597 -1.1576 C.ar 1 UNK1 -0.0143 4 C3 -0.0164 -2.1473 -1.1579 C.ar 1 UNK1 0.1336 5 C4 -0.0499 -2.8449 0.0418 C.ar 1 UNK1 -0.0172 6 C5 -0.0617 -2.1609 1.2391 C.ar 1 UNK1 -0.0325 7 C6 -0.0332 -0.7656 1.2438 C.ar 1 UNK1 0.0684 8 N -0.0448 -0.0812 2.4334 N.2 1 UNK1 -0.2402 9 C7 0.7684 -0.4250 3.3902 C.2 1 UNK1 0.0840 10 N1 0.8118 0.3055 4.5471 N.pl3 1 UNK1 -0.3272 11 C8 -0.0568 1.4741 4.7085 C.3 1 UNK1 0.0012 12 C9 1.7269 -0.0814 5.6237 C.3 1 UNK1 0.0012 13 O -0.0058 -2.8254 -2.3364 O.3 1 UNK1 -0.4115 14 C10 1.1744 -2.9169 -2.9785 C.2 1 UNK1 0.4053 15 O1 2.1822 -2.4742 -2.4636 O.2 1 UNK1 -0.2260 16 N2 1.2379 -3.4994 -4.1922 N.am 1 UNK1 -0.2839 17 C11 2.5218 -3.5989 -4.8907 C.3 1 UNK1 0.0032 18 H 1.0519 1.7855 0.0490 H 1 UNK1 0.0278 19 H1 -0.4770 1.8094 -0.8622 H 1 UNK1 0.0278 20 H2 -0.5015 1.8108 0.9176 H 1 UNK1 0.0278 21 H3 0.0314 -0.2206 -2.0931 H 1 UNK1 0.0658 22 H4 -0.0670 -3.9247 0.0375 H 1 UNK1 0.0655 23 H5 -0.0880 -2.7043 2.1721 H 1 UNK1 0.0640 24 H6 1.4087 -1.2865 3.2711 H 1 UNK1 0.0999 25 H7 -1.0024 1.1652 5.1540 H 1 UNK1 0.0428 26 H8 0.4302 2.2018 5.3577 H 1 UNK1 0.0428 27 H9 -0.2443 1.9248 3.7340 H 1 UNK1 0.0428 28 H10 2.6840 0.4214 5.4853 H 1 UNK1 0.0428 29 H11 1.3004 0.2073 6.5844 H 1 UNK1 0.0428 30 H12 1.8771 -1.1608 5.6026 H 1 UNK1 0.0428 31 H13 0.4335 -3.8527 -4.6033 H 1 UNK1 0.1517 32 H14 2.9233 -2.5993 -5.0571 H 1 UNK1 0.0427 33 H15 3.2212 -4.1753 -4.2851 H 1 UNK1 0.0427 34 H16 2.3761 -4.0961 -5.8497 H 1 UNK1 0.0427 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 1 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1 UNK1 0.0278 17 H3 -1.1451 -0.4725 -2.3047 H 1 UNK1 0.0621 18 H4 -0.8007 -2.8530 -2.1298 H 1 UNK1 0.0639 19 H5 0.7163 -3.6043 2.1572 H 1 UNK1 0.0278 20 H6 -0.0638 -2.3153 3.0421 H 1 UNK1 0.0278 21 H7 1.5827 -2.1237 2.4895 H 1 UNK1 0.0278 22 H8 0.1282 0.0212 1.6494 H 1 UNK1 0.0623 23 H9 1.1457 -4.2588 -1.7265 H 1 UNK1 0.0999 24 H10 -0.2935 -6.2031 0.8609 H 1 UNK1 0.0428 25 H11 0.9458 -7.4281 0.7325 H 1 UNK1 0.0428 26 H12 -0.5268 -7.5744 -0.1965 H 1 UNK1 0.0428 27 H13 1.9252 -6.1611 -2.6626 H 1 UNK1 0.0428 28 H14 0.8856 -7.5476 -2.4396 H 1 UNK1 0.0428 29 H15 2.3582 -7.4014 -1.5105 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 1 9 6 8 ar 10 9 10 2 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 4 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBD01935 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0322 1.5033 -0.0252 C.3 1 UNK1 -0.0397 2 C1 0.0392 -0.0037 -0.0241 C.ar 1 UNK1 -0.0501 3 C2 0.0216 -0.6947 -1.2220 C.ar 1 UNK1 -0.0571 4 C3 0.0284 -2.0755 -1.2245 C.ar 1 UNK1 -0.0400 5 C4 0.0530 -2.7706 -0.0220 C.ar 1 UNK1 0.0349 6 C5 0.0706 -2.0737 1.1791 C.ar 1 UNK1 -0.0290 7 C6 0.0973 -2.8236 2.4860 C.3 1 UNK1 -0.0379 8 C7 0.0690 -0.6924 1.1744 C.ar 1 UNK1 -0.0542 9 N 0.0595 -4.1690 -0.0209 N.pl3 1 UNK1 -0.3056 10 C8 -0.6174 -4.8587 -0.9942 C.2 1 UNK1 0.0796 11 N1 -1.3516 -4.2209 -1.8468 N.2 1 UNK1 -0.2797 12 C9 -2.0747 -4.9576 -2.8864 C.3 1 UNK1 0.0297 13 H 0.0481 1.8608 0.9832 H 1 UNK1 0.0278 14 H1 -0.8517 1.8555 -0.5146 H 1 UNK1 0.0278 15 H2 0.8953 1.8636 -0.5450 H 1 UNK1 0.0278 16 H3 0.0034 -0.1777 -2.1150 H 1 UNK1 0.0621 17 H4 0.0152 -2.5905 -2.1187 H 1 UNK1 0.0636 18 H5 0.0946 -3.8761 2.2934 H 1 UNK1 0.0278 19 H6 -0.7654 -2.5645 3.0636 H 1 UNK1 0.0278 20 H7 0.9816 -2.5626 3.0290 H 1 UNK1 0.0278 21 H8 0.0901 -0.1739 2.0664 H 1 UNK1 0.0623 22 H9 0.5499 -4.6584 0.6785 H 1 UNK1 0.1530 23 H10 -0.5409 -5.8865 -1.0462 H 1 UNK1 0.0996 24 H11 -2.6245 -4.2696 -3.4941 H 1 UNK1 0.0472 25 H12 -2.7513 -5.6487 -2.4287 H 1 UNK1 0.0472 26 H13 -1.3764 -5.4925 -3.4957 H 1 UNK1 0.0472 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 1 9 6 8 ar 10 9 10 1 11 10 11 2 12 11 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 4 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBD01936 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0160 1.3263 0.0093 C.2 1 UNK1 -0.0885 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0083 3 C2 -1.2282 -0.7369 0.0098 C.1 1 UNK1 0.0908 4 N -2.2042 -1.3182 0.0160 N.1 1 UNK1 -0.1915 5 H 0.8706 1.8544 0.0037 H 1 UNK1 0.0542 6 H1 -0.9166 1.8300 0.0206 H 1 UNK1 0.0542 7 H2 0.9027 -0.5079 -0.0093 H 1 UNK1 0.0727 @BOND 1 1 2 2 2 2 3 1 3 3 4 3 4 1 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBD01937 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0190 1.5493 0.0106 C.1 1 UNK1 -0.0151 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK1 0.0076 3 S1 -0.0401 3.1027 0.0191 S.2 1 UNK1 0.0076 @BOND 1 1 2 2 2 1 3 2 @MOLECULE FDBD01938 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK1 0.2662 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK1 -0.0666 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK1 -0.0666 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK1 -0.0666 5 Cl3 -0.8663 2.3802 1.4953 Cl 1 UNK1 -0.0666 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01939 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0143 1.2038 0.0087 C.1 1 UNK1 0.1783 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.2232 3 S -0.0354 2.7572 0.0172 S.2 1 UNK1 0.0449 @BOND 1 1 2 2 2 1 3 2 @MOLECULE FDBD01940 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK1 0.1805 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK1 -0.0870 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK1 -0.0870 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK1 -0.0870 5 H -0.5233 2.1437 0.8922 H 1 UNK1 0.0806 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01941 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK1 0.3420 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK1 -0.0541 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK1 -0.0541 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK1 -0.0541 5 N -0.7081 2.2712 1.2173 N.pl3 1 UNK1 0.0750 6 O -1.1525 1.4692 2.0190 O.2 1 UNK1 -0.1274 7 O1 -0.8338 3.4660 1.4176 O.2 1 UNK1 -0.1274 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 2 @MOLECULE FDBD01942 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0021 -0.0041 0.0020 C.1 1 UNK1 0.1795 2 N 0.0175 -1.1399 -0.0042 N.1 1 UNK1 -0.1795 3 C1 -0.0166 1.3728 0.0096 C.1 1 UNK1 0.1795 4 N1 -0.0320 2.5087 0.0158 N.1 1 UNK1 -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBD01943 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3793 0.0096 C.ar 1 UNK1 -0.0420 2 C1 1.1706 2.0865 0.0021 C.ar 1 UNK1 -0.0420 3 C2 2.3780 1.4112 -0.0130 C.ar 1 UNK1 0.0411 4 C3 2.3968 0.0278 -0.0201 C.ar 1 UNK1 -0.0420 5 C4 1.2095 -0.6795 -0.0117 C.ar 1 UNK1 -0.0420 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0411 7 Cl -1.4894 -0.8924 0.0132 Cl 1 UNK1 -0.0835 8 Cl1 3.8694 2.2995 -0.0236 Cl 1 UNK1 -0.0835 9 H -0.9173 1.8831 0.0209 H 1 UNK1 0.0633 10 H1 1.1566 3.1184 0.0078 H 1 UNK1 0.0633 11 H2 3.2974 -0.4759 -0.0317 H 1 UNK1 0.0633 12 H3 1.2235 -1.7114 -0.0156 H 1 UNK1 0.0633 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 @MOLECULE FDBD01944 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0477 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0445 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 0.0386 4 Cl 0.7665 -2.3137 1.2316 Cl 1 UNK1 -0.1239 5 Cl1 -1.6894 -0.6281 0.0148 Cl 1 UNK1 -0.1208 6 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0244 7 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0244 8 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0244 9 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0474 10 H4 0.2413 -0.1658 2.1218 H 1 UNK1 0.0444 11 H5 1.7459 -0.1406 1.2339 H 1 UNK1 0.0444 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBD01945 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0225 1.8097 0.0120 C.3 1 UNK1 -0.0078 2 S 0.0021 -0.0041 0.0020 S.3 1 UNK1 -0.0968 3 S1 0.9904 -0.4423 -1.7397 S.3 1 UNK1 -0.0968 4 C1 2.7352 -0.3630 -1.2499 C.3 1 UNK1 -0.0078 5 H -0.5233 2.1548 0.8923 H 1 UNK1 0.0349 6 H1 -0.5400 2.1642 -0.8549 H 1 UNK1 0.0349 7 H2 0.9813 2.1801 0.0044 H 1 UNK1 0.0349 8 H3 3.3534 -0.5789 -2.0962 H 1 UNK1 0.0349 9 H4 2.9223 -1.0811 -0.4791 H 1 UNK1 0.0349 10 H5 2.9592 0.6178 -0.8856 H 1 UNK1 0.0349 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBD01946 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0894 3 O 0.7043 -0.4851 1.1784 O.3 1 UNK1 -0.4671 4 C2 0.8118 -1.8153 1.3225 C.2 1 UNK1 0.2942 5 O1 1.3854 -2.2746 2.2815 O.2 1 UNK1 -0.2546 6 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0262 7 H1 0.9851 1.8962 0.0029 H 1 UNK1 0.0262 8 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0262 9 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0694 10 H4 -1.0017 -0.3745 0.0095 H 1 UNK1 0.0694 11 H5 0.4045 -2.4457 0.6141 H 1 UNK1 0.1511 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 @MOLECULE FDBD01947 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0129 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0129 3 Br -1.8423 -0.6846 0.0160 Br 1 UNK1 -0.0909 4 Br1 1.8257 2.2063 -0.0035 Br 1 UNK1 -0.0909 5 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0390 6 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0390 7 H2 0.5196 -0.3585 0.8689 H 1 UNK1 0.0390 8 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0390 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBD01948 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0360 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0360 3 Cl -1.6894 -0.6281 0.0148 Cl 1 UNK1 -0.1242 4 Cl1 1.6728 2.1498 -0.0024 Cl 1 UNK1 -0.1242 5 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0441 6 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0441 7 H2 0.5196 -0.3585 0.8689 H 1 UNK1 0.0441 8 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0441 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBD01949 7 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0711 2 C1 1.2859 0.6234 -0.0069 C.3 1 UNK1 0.0711 3 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3752 4 H -0.3140 1.9572 0.8893 H 1 UNK1 0.0583 5 H1 -0.4571 2.1921 -0.5924 H 1 UNK1 0.0583 6 H2 1.9113 0.5888 0.8606 H 1 UNK1 0.0583 7 H3 2.1577 0.5842 -0.6261 H 1 UNK1 0.0583 @BOND 1 1 3 1 2 1 2 1 3 2 3 1 4 1 4 1 5 1 5 1 6 2 6 1 7 2 7 1 @MOLECULE FDBD01950 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK1 0.0464 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK1 -0.2001 3 H -0.0268 2.1257 0.0138 H 1 UNK1 0.1537 @BOND 1 1 2 3 2 1 3 1 @MOLECULE FDBD01951 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0246 1.9617 0.0128 C.3 1 UNK1 -0.0084 2 Br 0.0021 -0.0041 0.0020 Br 1 UNK1 -0.0954 3 H -0.9720 2.3035 0.3741 H 1 UNK1 0.0346 4 H1 0.1305 2.3260 -0.9812 H 1 UNK1 0.0346 5 H2 0.7531 2.3255 0.6514 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01952 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0272 2.1577 0.0139 C.3 1 UNK1 -0.0120 2 I 0.0021 -0.0041 0.0020 I 1 UNK1 -0.0891 3 H 0.8067 2.5288 -0.5445 H 1 UNK1 0.0337 4 H1 0.0340 2.5097 1.0225 H 1 UNK1 0.0337 5 H2 -0.9367 2.5045 -0.4304 H 1 UNK1 0.0337 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01953 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0180 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1879 3 Cl 0.8741 -0.6013 1.4627 Cl 1 UNK1 -0.0837 4 Cl1 -1.6894 -0.6281 0.0148 Cl 1 UNK1 -0.0837 5 Cl2 0.8460 -0.5855 -1.4814 Cl 1 UNK1 -0.0837 6 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0270 7 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0270 8 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0270 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBD01954 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK1 0.0970 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK1 -0.1083 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK1 -0.1083 4 H -0.5232 2.1438 0.8922 H 1 UNK1 0.0597 5 H1 -0.5399 2.1531 -0.8550 H 1 UNK1 0.0597 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01955 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0164 1.3567 0.0095 C.ar 1 UNK1 -0.0612 2 C1 1.1686 2.0905 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3784 1.4675 -0.0131 C.ar 1 UNK1 -0.0540 4 C3 2.4375 0.0634 -0.0211 C.ar 1 UNK1 -0.0179 5 C4 3.6681 -0.6153 -0.0364 C.ar 1 UNK1 -0.0540 6 C5 3.6865 -1.9761 -0.0434 C.ar 1 UNK1 -0.0612 7 C6 2.5015 -2.7098 -0.0362 C.ar 1 UNK1 -0.0612 8 C7 1.2917 -2.0868 -0.0218 C.ar 1 UNK1 -0.0540 9 C8 1.2327 -0.6827 -0.0133 C.ar 1 UNK1 -0.0179 10 C9 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0540 11 H -0.9213 1.8527 0.0208 H 1 UNK1 0.0618 12 H1 1.1279 3.1217 0.0082 H 1 UNK1 0.0618 13 H2 3.2480 2.0233 -0.0187 H 1 UNK1 0.0624 14 H3 4.5531 -0.0845 -0.0423 H 1 UNK1 0.0624 15 H4 4.5914 -2.4721 -0.0542 H 1 UNK1 0.0618 16 H5 2.5421 -3.7410 -0.0419 H 1 UNK1 0.0618 17 H6 0.4221 -2.6425 -0.0171 H 1 UNK1 0.0624 18 H7 -0.8829 -0.5349 0.0075 H 1 UNK1 0.0624 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 1 11 1 13 2 12 1 14 3 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 10 18 1 @MOLECULE FDBD01957 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0211 1.7077 0.0114 C.2 1 UNK1 0.0922 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK1 -0.0366 3 S1 1.4497 2.5838 0.0021 S.3 1 UNK1 -0.1278 4 S2 -1.5589 2.5679 0.0234 S.3 1 UNK1 -0.0459 5 S3 -2.8615 0.9720 0.0209 S.3 1 UNK1 -0.1044 6 H 2.4953 1.7142 -0.0064 H 1 UNK1 0.1081 7 H1 -4.1415 1.4316 0.0295 H 1 UNK1 0.1143 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 4 5 1 5 3 6 1 6 5 7 1 @MOLECULE FDBD01959 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.1374 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1374 3 Cl -1.6894 -0.6281 0.0148 Cl 1 UNK1 -0.1018 4 Cl1 0.8460 -0.5855 -1.4814 Cl 1 UNK1 -0.1018 5 Cl2 1.6728 2.1498 -0.0024 Cl 1 UNK1 -0.1018 6 Cl3 -0.8907 2.1230 -1.4503 Cl 1 UNK1 -0.1018 7 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0661 8 H1 0.5196 -0.3586 0.8688 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 4 1 6 1 7 1 7 2 8 1 @MOLECULE FDBD01962 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2315 2.8347 -1.8611 C.3 1 UNK1 -0.0653 2 C1 1.2432 1.3568 -1.4654 C.3 1 UNK1 -0.0559 3 C2 1.6771 0.5112 -2.6644 C.3 1 UNK1 -0.0533 4 C3 1.6888 -0.9667 -2.2687 C.3 1 UNK1 -0.0531 5 C4 2.1227 -1.8123 -3.4677 C.3 1 UNK1 -0.0530 6 C5 2.1344 -3.2902 -3.0720 C.3 1 UNK1 -0.0528 7 C6 2.5683 -4.1357 -4.2709 C.3 1 UNK1 -0.0496 8 C7 2.5799 -5.6136 -3.8752 C.3 1 UNK1 -0.0348 9 C8 3.0074 -6.4465 -5.0562 C.2 1 UNK1 -0.0879 10 C9 3.9944 -7.2990 -4.9336 C.2 1 UNK1 -0.0879 11 C10 4.5919 -7.5699 -3.5768 C.3 1 UNK1 -0.0348 12 C11 4.6015 -9.0774 -3.3155 C.3 1 UNK1 -0.0496 13 C12 5.2081 -9.3523 -1.9381 C.3 1 UNK1 -0.0528 14 C13 5.2177 -10.8598 -1.6767 C.3 1 UNK1 -0.0530 15 C14 5.8243 -11.1348 -0.2993 C.3 1 UNK1 -0.0527 16 C15 5.8339 -12.6423 -0.0380 C.3 1 UNK1 -0.0480 17 C16 6.4405 -12.9172 1.3395 C.3 1 UNK1 -0.0132 18 C17 6.4499 -14.4021 1.5969 C.2 1 UNK1 0.0417 19 O 6.0159 -15.1623 0.7641 O.co2 1 UNK1 -0.5498 20 O1 6.9404 -14.8800 2.7513 O.co2 1 UNK1 -0.5498 21 H 0.9281 3.4260 -1.0226 H 1 UNK1 0.0230 22 H1 0.5452 2.9823 -2.6687 H 1 UNK1 0.0230 23 H2 2.2130 3.1293 -2.1688 H 1 UNK1 0.0230 24 H3 0.2617 1.0622 -1.1577 H 1 UNK1 0.0263 25 H4 1.9295 1.2092 -0.6578 H 1 UNK1 0.0263 26 H5 2.6586 0.8058 -2.9721 H 1 UNK1 0.0265 27 H6 0.9908 0.6588 -3.4720 H 1 UNK1 0.0265 28 H7 0.7073 -1.2613 -1.9610 H 1 UNK1 0.0265 29 H8 2.3751 -1.1143 -1.4611 H 1 UNK1 0.0265 30 H9 3.1042 -1.5177 -3.7754 H 1 UNK1 0.0265 31 H10 1.4364 -1.6647 -4.2753 H 1 UNK1 0.0265 32 H11 1.1529 -3.5848 -2.7643 H 1 UNK1 0.0265 33 H12 2.8207 -3.4378 -2.2644 H 1 UNK1 0.0265 34 H13 3.5499 -3.8411 -4.5785 H 1 UNK1 0.0268 35 H14 1.8821 -3.9881 -5.0785 H 1 UNK1 0.0268 36 H15 1.5983 -5.9082 -3.5676 H 1 UNK1 0.0307 37 H16 3.2661 -5.7612 -3.0676 H 1 UNK1 0.0307 38 H17 2.5225 -6.3452 -5.9616 H 1 UNK1 0.0569 39 H18 4.3628 -7.7851 -5.7661 H 1 UNK1 0.0569 40 H19 4.0071 -7.0814 -2.8256 H 1 UNK1 0.0307 41 H20 5.5942 -7.1964 -3.5475 H 1 UNK1 0.0307 42 H21 5.1863 -9.5659 -4.0667 H 1 UNK1 0.0268 43 H22 3.5992 -9.4509 -3.3449 H 1 UNK1 0.0268 44 H23 4.6233 -8.8638 -1.1869 H 1 UNK1 0.0265 45 H24 6.2104 -8.9788 -1.9088 H 1 UNK1 0.0265 46 H25 5.8025 -11.3483 -2.4279 H 1 UNK1 0.0265 47 H26 4.2154 -11.2332 -1.7060 H 1 UNK1 0.0265 48 H27 5.2395 -10.6463 0.4519 H 1 UNK1 0.0265 49 H28 6.8266 -10.7613 -0.2700 H 1 UNK1 0.0265 50 H29 6.4187 -13.1308 -0.7892 H 1 UNK1 0.0269 51 H30 4.8316 -13.0158 -0.0674 H 1 UNK1 0.0269 52 H31 5.8557 -12.4287 2.0907 H 1 UNK1 0.0325 53 H32 7.4428 -12.5437 1.3689 H 1 UNK1 0.0325 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 ar 19 18 20 ar 20 1 21 1 21 1 22 1 22 1 23 1 23 2 24 1 24 2 25 1 25 3 26 1 26 3 27 1 27 4 28 1 28 4 29 1 29 5 30 1 30 5 31 1 31 6 32 1 32 6 33 1 33 7 34 1 34 7 35 1 35 8 36 1 36 8 37 1 37 9 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 12 42 1 42 12 43 1 43 13 44 1 44 13 45 1 45 14 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 17 52 1 52 17 53 1 @MOLECULE FDBD01965 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK1 0.1296 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK1 -0.1840 3 S -0.0379 2.9416 0.0182 S.3 1 UNK1 -0.0637 4 H 1.0463 3.4134 -0.6537 H 1 UNK1 0.1181 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBD01967 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK1 0.1296 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK1 -0.1840 3 S -0.0379 2.9416 0.0182 S.3 1 UNK1 -0.0637 4 H 0.1962 3.3913 1.2802 H 1 UNK1 0.1181 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBD01968 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3792 2.0542 -0.5340 C.3 1 UNK1 -0.0425 2 C1 0.0632 0.5902 -0.4900 C.3 1 UNK1 0.0688 3 C2 1.1510 0.4179 0.5720 C.3 1 UNK1 -0.0425 4 N -1.0843 -0.2569 -0.1554 N.am 1 UNK1 -0.0787 5 C3 -1.4852 -1.2429 -1.0466 C.2 1 UNK1 0.4006 6 N1 -1.2333 -1.1513 -2.3218 N.2 1 UNK1 -0.0700 7 C4 -1.5572 -2.2669 -3.2144 C.3 1 UNK1 0.1000 8 C5 -3.0680 -2.5083 -3.2016 C.3 1 UNK1 -0.0363 9 C6 -1.1068 -1.9291 -4.6371 C.3 1 UNK1 -0.0363 10 C7 -0.8352 -3.5284 -2.7369 C.3 1 UNK1 -0.0363 11 S -2.3540 -2.6317 -0.3722 S.3 1 UNK1 0.1474 12 C8 -3.5319 -1.7155 0.6625 C.3 1 UNK1 0.1165 13 N2 -2.8004 -0.7132 1.4361 N.am 1 UNK1 -0.2387 14 C9 -3.2651 -0.4155 2.7220 C.ar 1 UNK1 0.0389 15 C10 -4.4585 0.2749 2.8880 C.ar 1 UNK1 -0.0402 16 C11 -4.9147 0.5669 4.1586 C.ar 1 UNK1 -0.0600 17 C12 -4.1844 0.1725 5.2646 C.ar 1 UNK1 -0.0616 18 C13 -2.9954 -0.5147 5.1026 C.ar 1 UNK1 -0.0600 19 C14 -2.5367 -0.8148 3.8348 C.ar 1 UNK1 -0.0402 20 C15 -1.7212 -0.0691 1.0034 C.2 1 UNK1 0.3499 21 O -1.2713 0.7895 1.7371 O.2 1 UNK1 -0.2482 22 H 0.4589 2.6729 -0.7784 H 1 UNK1 0.0249 23 H1 -0.7658 2.3389 0.4222 H 1 UNK1 0.0249 24 H2 -1.1400 2.1747 -1.2766 H 1 UNK1 0.0249 25 H3 0.4499 0.3056 -1.4462 H 1 UNK1 0.0539 26 H4 0.7642 0.7025 1.5282 H 1 UNK1 0.0249 27 H5 1.9891 1.0366 0.3277 H 1 UNK1 0.0249 28 H6 1.4604 -0.6059 0.6028 H 1 UNK1 0.0249 29 H7 -3.5730 -1.6261 -3.5355 H 1 UNK1 0.0254 30 H8 -3.3830 -2.7446 -2.2067 H 1 UNK1 0.0254 31 H9 -3.3045 -3.3231 -3.8536 H 1 UNK1 0.0254 32 H10 -1.6118 -1.0468 -4.9711 H 1 UNK1 0.0254 33 H11 -1.3434 -2.7439 -5.2891 H 1 UNK1 0.0254 34 H12 -0.0502 -1.7604 -4.6461 H 1 UNK1 0.0254 35 H13 -1.1502 -3.7646 -1.7420 H 1 UNK1 0.0254 36 H14 0.2214 -3.3597 -2.7459 H 1 UNK1 0.0254 37 H15 -1.0718 -4.3432 -3.3889 H 1 UNK1 0.0254 38 H16 -4.0276 -2.3914 1.3275 H 1 UNK1 0.0627 39 H17 -4.2617 -1.2357 0.0443 H 1 UNK1 0.0627 40 H18 -5.0039 0.5695 2.0629 H 1 UNK1 0.0636 41 H19 -5.8015 1.0799 4.2826 H 1 UNK1 0.0618 42 H20 -4.5275 0.3915 6.2130 H 1 UNK1 0.0618 43 H21 -2.4502 -0.8036 5.9298 H 1 UNK1 0.0618 44 H22 -1.6536 -1.3352 3.7147 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 20 am 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 20 am 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 20 21 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 3 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 10 37 1 39 12 38 1 40 12 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 19 44 1 @MOLECULE FDBD01969 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0125 2 C1 1.3165 0.7789 -0.0063 C.3 1 UNK1 -0.0125 3 C2 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1151 4 N -0.3674 -0.6924 1.2413 N.2 1 UNK1 -0.1131 5 C3 -0.5298 -1.9839 1.2450 C.cat 1 UNK1 0.3827 6 N1 -0.3486 -2.7049 0.0835 N.pl3 1 UNK1 -0.1499 7 C4 -0.5198 -4.0732 0.0876 C.cat 1 UNK1 0.3799 8 N2 -0.3478 -4.7538 -1.0086 N.2 1 UNK1 -0.1326 9 N3 -0.8727 -4.7204 1.2529 N.pl3 1 UNK1 -0.1500 10 C5 -1.0544 -3.9994 2.4142 C.cat 1 UNK1 0.3799 11 N4 -1.3871 -4.6105 3.5144 N.2 1 UNK1 -0.1326 12 N5 -0.8776 -2.6318 2.4115 N.pl3 1 UNK1 -0.1499 13 H -0.3265 2.0519 0.8899 H 1 UNK1 0.0301 14 H1 -0.4716 2.2797 -0.5990 H 1 UNK1 0.0301 15 H2 1.9425 0.7826 0.8615 H 1 UNK1 0.0301 16 H3 2.1841 0.7941 -0.6323 H 1 UNK1 0.0301 17 H4 -0.4305 -0.7638 -0.6149 H 1 UNK1 0.0729 18 H5 -0.0970 -2.2428 -0.7486 H 1 UNK1 0.2568 19 H6 -0.0958 -4.2916 -1.8406 H 1 UNK1 0.3058 20 H7 -0.9949 -5.6973 1.2558 H 1 UNK1 0.2568 21 H8 -1.5133 -5.5869 3.5163 H 1 UNK1 0.3058 22 H9 -0.9997 -2.1180 3.2424 H 1 UNK1 0.2568 @BOND 1 1 3 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 2 6 5 12 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 1 13 1 15 1 14 1 16 2 15 1 17 2 16 1 18 3 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBD01970 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0481 1.3243 0.0061 C.ar 1 UNK1 -0.0563 2 C1 1.1243 2.0577 -0.0215 C.ar 1 UNK1 -0.0255 3 C2 2.3470 1.4135 -0.0361 C.ar 1 UNK1 0.1383 4 C3 2.3965 0.0150 -0.0229 C.ar 1 UNK1 0.1073 5 C4 1.2053 -0.7190 0.0050 C.ar 1 UNK1 0.1383 6 C5 -0.0085 -0.0582 0.0193 C.ar 1 UNK1 -0.0255 7 F 1.2418 -2.0695 0.0175 F 1 UNK1 -0.2046 8 C6 3.6963 -0.6812 -0.0388 C.2 1 UNK1 0.2570 9 O 4.2506 -0.9575 1.0070 O.2 1 UNK1 -0.2695 10 N 4.2698 -1.0111 -1.2131 N.am 1 UNK1 -0.2357 11 C7 5.4578 -1.6474 -1.2276 C.2 1 UNK1 0.3104 12 O1 6.0121 -1.9237 -0.1817 O.2 1 UNK1 -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK1 -0.2678 14 C8 7.3030 -2.5621 -2.4199 C.ar 1 UNK1 0.0542 15 C9 7.7556 -3.2773 -1.3192 C.ar 1 UNK1 -0.0274 16 C10 9.0108 -3.8532 -1.3398 C.ar 1 UNK1 0.0572 17 C11 9.8172 -3.7184 -2.4552 C.ar 1 UNK1 -0.0369 18 C12 9.3703 -3.0071 -3.5534 C.ar 1 UNK1 0.0754 19 C13 8.1129 -2.4331 -3.5415 C.ar 1 UNK1 0.0738 20 Cl 7.5518 -1.5405 -4.9207 Cl 1 UNK1 -0.0810 21 C14 10.2526 -2.8623 -4.7665 C.3 1 UNK1 0.4188 22 F1 11.4631 -3.5277 -4.5449 F 1 UNK1 -0.1658 23 F2 9.6114 -3.4186 -5.8785 F 1 UNK1 -0.1658 24 F3 10.5024 -1.5061 -5.0023 F 1 UNK1 -0.1658 25 C15 9.5026 -4.6290 -0.1451 C.3 1 UNK1 0.4175 26 F4 8.5192 -4.6257 0.8500 F 1 UNK1 -0.1659 27 F5 9.7766 -5.9471 -0.5256 F 1 UNK1 -0.1659 28 F6 10.6684 -4.0344 0.3494 F 1 UNK1 -0.1659 29 F7 3.4909 2.1317 -0.0636 F 1 UNK1 -0.2046 30 H -1.0000 1.8342 0.0219 H 1 UNK1 0.0619 31 H1 1.0841 3.1369 -0.0321 H 1 UNK1 0.0646 32 H2 -0.9288 -0.6230 0.0412 H 1 UNK1 0.0646 33 H3 3.8274 -0.7906 -2.0477 H 1 UNK1 0.1594 34 H4 5.5627 -1.8095 -3.2344 H 1 UNK1 0.1564 35 H5 7.1268 -3.3829 -0.4474 H 1 UNK1 0.0642 36 H6 10.7984 -4.1695 -2.4684 H 1 UNK1 0.0629 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 32 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 33 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 34 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 35 1 25 16 17 ar 26 16 25 1 27 17 18 ar 28 17 36 1 29 18 19 ar 30 18 21 1 31 19 20 1 32 21 22 1 33 21 23 1 34 21 24 1 35 25 26 1 36 25 27 1 37 25 28 1 @MOLECULE FDBD01971 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1184 1.3887 -0.1577 C.ar 1 UNK1 -0.0610 2 C1 1.0365 2.1182 -0.3821 C.ar 1 UNK1 -0.0603 3 C2 2.2348 1.4717 -0.6233 C.ar 1 UNK1 -0.0427 4 C3 2.2866 0.0913 -0.6418 C.ar 1 UNK1 0.0531 5 C4 1.1242 -0.6506 -0.4160 C.ar 1 UNK1 0.0554 6 C5 -0.0819 0.0104 -0.1732 C.ar 1 UNK1 -0.0482 7 C6 1.1707 -2.1266 -0.4346 C.2 1 UNK1 0.2528 8 O 2.2216 -2.6988 -0.6466 O.2 1 UNK1 -0.2697 9 N 0.0476 -2.8390 -0.2164 N.am 1 UNK1 -0.2359 10 C7 0.0900 -4.1860 -0.2333 C.2 1 UNK1 0.3104 11 O1 1.1412 -4.7583 -0.4454 O.2 1 UNK1 -0.2521 12 N1 -1.0331 -4.8984 -0.0151 N.am 1 UNK1 -0.2691 13 C8 -1.0102 -6.2935 -0.1289 C.ar 1 UNK1 0.0349 14 C9 -2.1120 -6.9678 -0.6384 C.ar 1 UNK1 -0.0391 15 C10 -2.0869 -8.3442 -0.7495 C.ar 1 UNK1 -0.0416 16 C11 -0.9653 -9.0513 -0.3534 C.ar 1 UNK1 0.0411 17 C12 0.1340 -8.3816 0.1547 C.ar 1 UNK1 -0.0416 18 C13 0.1164 -7.0048 0.2622 C.ar 1 UNK1 -0.0391 19 Cl -0.9374 -10.7814 -0.4934 Cl 1 UNK1 -0.0835 20 Cl1 3.7914 -0.7193 -0.9453 Cl 1 UNK1 -0.0828 21 H -1.0498 1.9006 0.0345 H 1 UNK1 0.0618 22 H1 1.0014 3.1975 -0.3690 H 1 UNK1 0.0618 23 H2 3.1319 2.0470 -0.7979 H 1 UNK1 0.0632 24 H3 -0.9841 -0.5568 0.0024 H 1 UNK1 0.0625 25 H4 -0.7913 -2.3823 -0.0472 H 1 UNK1 0.1594 26 H5 -1.8572 -4.4445 0.2208 H 1 UNK1 0.1564 27 H6 -2.9879 -6.4165 -0.9470 H 1 UNK1 0.0636 28 H7 -2.9436 -8.8692 -1.1457 H 1 UNK1 0.0633 29 H8 1.0082 -8.9358 0.4632 H 1 UNK1 0.0633 30 H9 0.9747 -6.4826 0.6584 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 25 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 26 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 27 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 19 1 29 17 18 ar 30 17 29 1 31 18 30 1 @MOLECULE FDBD01972 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7814 0.1596 -4.0382 C.ar 1 UNK1 -0.0563 2 C1 -0.6228 -0.9790 -3.2691 C.ar 1 UNK1 -0.0255 3 C2 0.5736 -1.6706 -3.2896 C.ar 1 UNK1 0.1383 4 C3 1.6263 -1.2156 -4.0917 C.ar 1 UNK1 0.1073 5 C4 1.4569 -0.0627 -4.8667 C.ar 1 UNK1 0.1383 6 C5 0.2536 0.6164 -4.8338 C.ar 1 UNK1 -0.0255 7 F 2.4666 0.3852 -5.6445 F 1 UNK1 -0.2046 8 C6 2.9067 -1.9465 -4.1198 C.2 1 UNK1 0.2570 9 O 3.0808 -2.8364 -4.9293 O.2 1 UNK1 -0.2695 10 N 3.8838 -1.6279 -3.2480 N.am 1 UNK1 -0.2357 11 C7 5.0541 -2.2960 -3.2737 C.2 1 UNK1 0.3104 12 O1 5.2282 -3.1859 -4.0831 O.2 1 UNK1 -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK1 -0.2691 14 C8 7.2094 -2.7345 -2.3627 C.ar 1 UNK1 0.0378 15 C9 7.8467 -2.9649 -1.1509 C.ar 1 UNK1 -0.0184 16 C10 9.0086 -3.7121 -1.1124 C.ar 1 UNK1 0.0864 17 C11 9.5387 -4.2320 -2.2851 C.ar 1 UNK1 0.1670 18 C12 8.9017 -4.0018 -3.4967 C.ar 1 UNK1 0.0864 19 C13 7.7367 -3.2594 -3.5349 C.ar 1 UNK1 -0.0184 20 Cl 9.5653 -4.6516 -4.9634 Cl 1 UNK1 -0.0796 21 O2 10.6827 -4.9666 -2.2472 O.3 1 UNK1 -0.4337 22 C14 10.5727 -6.3085 -2.0790 C.ar 1 UNK1 0.2392 23 C15 11.7198 -7.0928 -2.0294 C.ar 1 UNK1 0.1033 24 C16 11.5930 -8.4608 -1.8573 C.ar 1 UNK1 -0.0251 25 C17 10.3181 -8.9979 -1.7406 C.ar 1 UNK1 0.0745 26 C18 9.2235 -8.1588 -1.7990 C.ar 1 UNK1 0.0431 27 N2 9.3757 -6.8577 -1.9584 N.ar 1 UNK1 -0.2192 28 C19 10.1311 -10.4814 -1.5525 C.3 1 UNK1 0.4189 29 F1 10.1260 -10.7813 -0.1860 F 1 UNK1 -0.1658 30 F2 8.9144 -10.8738 -2.1206 F 1 UNK1 -0.1658 31 F3 11.1795 -11.1663 -2.1763 F 1 UNK1 -0.1658 32 Cl1 13.2894 -6.3668 -2.1816 Cl 1 UNK1 -0.0780 33 Cl2 9.8055 -4.0002 0.4028 Cl 1 UNK1 -0.0796 34 F4 0.7266 -2.7822 -2.5373 F 1 UNK1 -0.2046 35 H -1.7206 0.6926 -4.0208 H 1 UNK1 0.0619 36 H1 -1.4362 -1.3284 -2.6504 H 1 UNK1 0.0646 37 H2 0.1211 1.5064 -5.4312 H 1 UNK1 0.0646 38 H3 3.7448 -0.9177 -2.6020 H 1 UNK1 0.1594 39 H4 5.9188 -1.2238 -1.8015 H 1 UNK1 0.1564 40 H5 7.4347 -2.5598 -0.2384 H 1 UNK1 0.0652 41 H6 7.2409 -3.0806 -4.4776 H 1 UNK1 0.0652 42 H7 12.4658 -9.0955 -1.8153 H 1 UNK1 0.0640 43 H8 8.2298 -8.5721 -1.7087 H 1 UNK1 0.0836 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 37 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 38 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 39 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 40 1 25 16 17 ar 26 16 33 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 20 1 31 19 41 1 32 21 22 1 33 22 27 ar 34 22 23 ar 35 23 24 ar 36 23 32 1 37 24 25 ar 38 24 42 1 39 25 26 ar 40 25 28 1 41 26 27 ar 42 26 43 1 43 28 29 1 44 28 30 1 45 28 31 1 @MOLECULE FDBD01973 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1417 1.7322 -0.1194 C.ar 1 UNK1 -0.0590 2 C1 1.3116 2.4368 -0.3399 C.ar 1 UNK1 -0.0426 3 C2 2.5271 1.7816 -0.3389 C.ar 1 UNK1 0.0545 4 C3 2.5734 0.4027 -0.1142 C.ar 1 UNK1 0.0737 5 C4 1.3869 -0.3022 0.1078 C.ar 1 UNK1 0.0545 6 C5 0.1792 0.3674 0.1036 C.ar 1 UNK1 -0.0426 7 Cl 1.4314 -2.0148 0.3880 Cl 1 UNK1 -0.0827 8 C6 3.8685 -0.3055 -0.1119 C.2 1 UNK1 0.2543 9 O 4.4937 -0.4254 0.9234 O.2 1 UNK1 -0.2696 10 N 4.3578 -0.8191 -1.2579 N.am 1 UNK1 -0.2358 11 C7 5.5403 -1.4657 -1.2558 C.2 1 UNK1 0.3104 12 O1 6.1655 -1.5856 -0.2204 O.2 1 UNK1 -0.2521 13 N1 6.0295 -1.9793 -2.4018 N.am 1 UNK1 -0.2691 14 C8 7.3010 -2.5646 -2.4198 C.ar 1 UNK1 0.0349 15 C9 8.1147 -2.4261 -3.5365 C.ar 1 UNK1 -0.0391 16 C10 9.3687 -3.0046 -3.5518 C.ar 1 UNK1 -0.0416 17 C11 9.8144 -3.7221 -2.4557 C.ar 1 UNK1 0.0411 18 C12 9.0055 -3.8616 -1.3416 C.ar 1 UNK1 -0.0416 19 C13 7.7531 -3.2799 -1.3189 C.ar 1 UNK1 -0.0391 20 Cl1 11.3907 -4.4490 -2.4786 Cl 1 UNK1 -0.0835 21 Cl2 3.9937 2.6679 -0.6164 Cl 1 UNK1 -0.0827 22 H -0.8055 2.2510 -0.1170 H 1 UNK1 0.0618 23 H1 1.2741 3.5021 -0.5137 H 1 UNK1 0.0632 24 H2 -0.7383 -0.1757 0.2754 H 1 UNK1 0.0632 25 H3 3.8588 -0.7233 -2.0842 H 1 UNK1 0.1594 26 H4 5.5006 -1.9433 -3.2141 H 1 UNK1 0.1564 27 H5 7.7670 -1.8667 -4.3925 H 1 UNK1 0.0636 28 H6 10.0019 -2.8971 -4.4201 H 1 UNK1 0.0633 29 H7 9.3556 -4.4221 -0.4874 H 1 UNK1 0.0633 30 H8 7.1223 -3.3888 -0.4490 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 25 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 26 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 27 1 25 16 17 ar 26 16 28 1 27 17 18 ar 28 17 20 1 29 18 19 ar 30 18 29 1 31 19 30 1 @MOLECULE FDBD01974 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1415 1.7318 -0.1193 C.ar 1 UNK1 -0.0563 2 C1 1.3106 2.4372 -0.3397 C.ar 1 UNK1 -0.0255 3 C2 2.5279 1.7829 -0.3389 C.ar 1 UNK1 0.1383 4 C3 2.5754 0.4024 -0.1141 C.ar 1 UNK1 0.1073 5 C4 1.3875 -0.3033 0.1080 C.ar 1 UNK1 0.1383 6 C5 0.1790 0.3673 0.1036 C.ar 1 UNK1 -0.0255 7 F 1.4219 -1.6363 0.3255 F 1 UNK1 -0.2046 8 C6 3.8695 -0.3045 -0.1119 C.2 1 UNK1 0.2570 9 O 4.4947 -0.4243 0.9236 O.2 1 UNK1 -0.2695 10 N 4.3589 -0.8179 -1.2579 N.am 1 UNK1 -0.2357 11 C7 5.5417 -1.4640 -1.2558 C.2 1 UNK1 0.3104 12 O1 6.1670 -1.5838 -0.2204 O.2 1 UNK1 -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK1 -0.2691 14 C8 7.3029 -2.5621 -2.4199 C.ar 1 UNK1 0.0349 15 C9 8.1165 -2.4233 -3.5365 C.ar 1 UNK1 -0.0391 16 C10 9.3708 -3.0013 -3.5518 C.ar 1 UNK1 -0.0416 17 C11 9.8169 -3.7183 -2.4555 C.ar 1 UNK1 0.0411 18 C12 9.0081 -3.8581 -1.3414 C.ar 1 UNK1 -0.0416 19 C13 7.7552 -3.2773 -1.3189 C.ar 1 UNK1 -0.0391 20 Cl 11.3938 -4.4441 -2.4781 Cl 1 UNK1 -0.0835 21 F1 3.6687 2.4737 -0.5548 F 1 UNK1 -0.2046 22 H -0.8059 2.2502 -0.1169 H 1 UNK1 0.0619 23 H1 1.2720 3.5025 -0.5134 H 1 UNK1 0.0646 24 H2 -0.7387 -0.1757 0.2748 H 1 UNK1 0.0646 25 H3 3.8600 -0.7223 -2.0842 H 1 UNK1 0.1594 26 H4 5.5023 -1.9415 -3.2141 H 1 UNK1 0.1564 27 H5 7.7686 -1.8641 -4.3925 H 1 UNK1 0.0636 28 H6 10.0038 -2.8939 -4.4202 H 1 UNK1 0.0633 29 H7 9.3585 -4.4185 -0.4873 H 1 UNK1 0.0633 30 H8 7.1244 -3.3867 -0.4491 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 25 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 26 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 27 1 25 16 17 ar 26 16 28 1 27 17 18 ar 28 17 20 1 29 18 19 ar 30 18 29 1 31 19 30 1 @MOLECULE FDBD01975 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7939 0.4066 -1.8113 C.ar 1 UNK1 -0.0563 2 C1 -0.5137 -0.7215 -1.0616 C.ar 1 UNK1 -0.0255 3 C2 0.6431 -1.4411 -1.2943 C.ar 1 UNK1 0.1383 4 C3 1.5319 -1.0255 -2.2922 C.ar 1 UNK1 0.1073 5 C4 1.2402 0.1169 -3.0461 C.ar 1 UNK1 0.1383 6 C5 0.0789 0.8246 -2.7994 C.ar 1 UNK1 -0.0255 7 F 2.0916 0.5271 -4.0115 F 1 UNK1 -0.2046 8 C6 2.7689 -1.7865 -2.5474 C.2 1 UNK1 0.2570 9 O 2.7679 -2.6947 -3.3552 O.2 1 UNK1 -0.2695 10 N 3.9005 -1.4750 -1.8849 N.am 1 UNK1 -0.2357 11 C7 5.0311 -2.1706 -2.1182 C.2 1 UNK1 0.3104 12 O1 5.0302 -3.0788 -2.9260 O.2 1 UNK1 -0.2521 13 N1 6.1627 -1.8591 -1.4557 N.am 1 UNK1 -0.2691 14 C8 7.3106 -2.6413 -1.6253 C.ar 1 UNK1 0.0348 15 C9 8.1517 -2.8854 -0.5476 C.ar 1 UNK1 -0.0401 16 C10 9.2836 -3.6582 -0.7181 C.ar 1 UNK1 -0.0535 17 C11 9.5800 -4.1883 -1.9604 C.ar 1 UNK1 -0.0077 18 C12 8.7445 -3.9471 -3.0355 C.ar 1 UNK1 -0.0535 19 C13 7.6080 -3.1798 -2.8703 C.ar 1 UNK1 -0.0401 20 C14 10.8164 -5.0303 -2.1431 C.3 1 UNK1 0.1429 21 O2 10.4991 -6.4019 -1.8981 O.2 1 UNK1 -0.3888 22 N2 11.5985 -7.2823 -2.0441 N.2 1 UNK1 -0.0884 23 C15 11.4411 -8.5513 -1.8491 C.2 1 UNK1 0.0902 24 C16 12.6355 -9.4702 -1.8671 C.3 1 UNK1 0.0051 25 C17 13.4104 -9.5958 -3.1803 C.3 1 UNK1 -0.0441 26 C18 14.0180 -8.8292 -2.0038 C.3 1 UNK1 -0.0441 27 C19 10.0917 -9.0994 -1.6089 C.ar 1 UNK1 -0.0002 28 C20 8.9813 -8.5265 -2.2321 C.ar 1 UNK1 -0.0514 29 C21 7.7231 -9.0431 -2.0037 C.ar 1 UNK1 -0.0428 30 C22 7.5598 -10.1277 -1.1582 C.ar 1 UNK1 0.0410 31 C23 8.6572 -10.7003 -0.5371 C.ar 1 UNK1 -0.0428 32 C24 9.9212 -10.1964 -0.7620 C.ar 1 UNK1 -0.0514 33 Cl 5.9728 -10.7719 -0.8753 Cl 1 UNK1 -0.0835 34 F1 0.9152 -2.5422 -0.5603 F 1 UNK1 -0.2046 35 H -1.7017 0.9618 -1.6269 H 1 UNK1 0.0619 36 H1 -1.2008 -1.0408 -0.2920 H 1 UNK1 0.0646 37 H2 -0.1478 1.7064 -3.3803 H 1 UNK1 0.0646 38 H3 3.9013 -0.7502 -1.2403 H 1 UNK1 0.1594 39 H4 6.1815 -1.0927 -0.8614 H 1 UNK1 0.1564 40 H5 7.9211 -2.4711 0.4228 H 1 UNK1 0.0636 41 H6 9.9381 -3.8484 0.1197 H 1 UNK1 0.0622 42 H7 8.9788 -4.3622 -4.0046 H 1 UNK1 0.0622 43 H8 6.9558 -2.9918 -3.7104 H 1 UNK1 0.0636 44 H9 11.1842 -4.9191 -3.1631 H 1 UNK1 0.0775 45 H10 11.5848 -4.7043 -1.4421 H 1 UNK1 0.0775 46 H11 12.5530 -10.3606 -1.2438 H 1 UNK1 0.0365 47 H12 13.8378 -10.5691 -3.4213 H 1 UNK1 0.0272 48 H13 13.0564 -9.0139 -4.0312 H 1 UNK1 0.0272 49 H14 14.0637 -7.7429 -2.0808 H 1 UNK1 0.0272 50 H15 14.8451 -9.2981 -1.4709 H 1 UNK1 0.0272 51 H16 9.1073 -7.6805 -2.8914 H 1 UNK1 0.0624 52 H17 6.8634 -8.6007 -2.4849 H 1 UNK1 0.0632 53 H18 8.5235 -11.5457 0.1214 H 1 UNK1 0.0632 54 H19 10.7763 -10.6437 -0.2771 H 1 UNK1 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 37 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 38 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 39 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 40 1 25 16 17 ar 26 16 41 1 27 17 18 ar 28 17 20 1 29 18 19 ar 30 18 42 1 31 19 43 1 32 20 21 1 33 20 44 1 34 20 45 1 35 21 22 1 36 22 23 2 37 23 24 1 38 23 27 1 39 24 26 1 40 24 25 1 41 24 46 1 42 25 26 1 43 25 47 1 44 25 48 1 45 26 49 1 46 26 50 1 47 27 32 ar 48 27 28 ar 49 28 29 ar 50 28 51 1 51 29 30 ar 52 29 52 1 53 30 31 ar 54 30 33 1 55 31 32 ar 56 31 53 1 57 32 54 1 @MOLECULE FDBD01976 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5624 2.3995 -0.2104 C.ar 1 UNK1 -0.0563 2 C1 1.6309 2.9762 -0.8729 C.ar 1 UNK1 -0.0255 3 C2 2.8526 2.3313 -0.9152 C.ar 1 UNK1 0.1383 4 C3 3.0068 1.0914 -0.2847 C.ar 1 UNK1 0.1073 5 C4 1.9204 0.5156 0.3837 C.ar 1 UNK1 0.1383 6 C5 0.7058 1.1745 0.4155 C.ar 1 UNK1 -0.0255 7 F 2.0582 -0.6811 0.9953 F 1 UNK1 -0.2046 8 C6 4.3062 0.3956 -0.3248 C.2 1 UNK1 0.2570 9 O 5.1301 0.5960 0.5461 O.2 1 UNK1 -0.2695 10 N 4.5804 -0.4626 -1.3272 N.am 1 UNK1 -0.2357 11 C7 5.7681 -1.0986 -1.3639 C.2 1 UNK1 0.3105 12 O1 6.5920 -0.8982 -0.4929 O.2 1 UNK1 -0.2521 13 N1 6.0423 -1.9568 -2.3663 N.am 1 UNK1 -0.2666 14 C8 7.3055 -2.5608 -2.4465 C.ar 1 UNK1 0.0704 15 C9 8.0689 -2.7286 -1.2997 C.ar 1 UNK1 -0.0342 16 C10 9.3127 -3.3239 -1.3788 C.ar 1 UNK1 -0.0174 17 C11 9.8002 -3.7547 -2.6044 C.ar 1 UNK1 0.1313 18 C12 9.0389 -3.5880 -3.7520 C.ar 1 UNK1 0.0177 19 C13 7.7913 -2.9970 -3.6740 C.ar 1 UNK1 0.1480 20 F1 7.0492 -2.8342 -4.7912 F 1 UNK1 -0.2034 21 O2 11.0248 -4.3401 -2.6806 O.3 1 UNK1 -0.4545 22 C14 11.1952 -5.5444 -2.0743 C.ar 1 UNK1 0.1467 23 C15 10.1110 -6.1940 -1.5022 C.ar 1 UNK1 -0.0173 24 C16 10.2867 -7.4183 -0.8868 C.ar 1 UNK1 -0.0466 25 C17 11.5418 -7.9968 -0.8401 C.ar 1 UNK1 0.0564 26 C18 12.6245 -7.3523 -1.4092 C.ar 1 UNK1 -0.0282 27 C19 12.4536 -6.1296 -2.0313 C.ar 1 UNK1 0.0837 28 Cl 13.8131 -5.3207 -2.7462 Cl 1 UNK1 -0.0797 29 C20 11.7299 -9.3320 -0.1671 C.3 1 UNK1 0.4175 30 F2 11.5494 -10.3556 -1.1035 F 1 UNK1 -0.1659 31 F3 13.0219 -9.4085 0.3642 F 1 UNK1 -0.1659 32 F4 10.7932 -9.4713 0.8626 F 1 UNK1 -0.1659 33 F5 3.8946 2.8959 -1.5636 F 1 UNK1 -0.2046 34 H -0.3882 2.9109 -0.1777 H 1 UNK1 0.0619 35 H1 1.5100 3.9330 -1.3589 H 1 UNK1 0.0646 36 H2 -0.1335 0.7318 0.9311 H 1 UNK1 0.0646 37 H3 3.9229 -0.6225 -2.0223 H 1 UNK1 0.1594 38 H4 5.3660 -2.1566 -3.0323 H 1 UNK1 0.1565 39 H5 7.6905 -2.3934 -0.3454 H 1 UNK1 0.0638 40 H6 9.9064 -3.4539 -0.4861 H 1 UNK1 0.0655 41 H7 9.4189 -3.9235 -4.7057 H 1 UNK1 0.0684 42 H8 9.1305 -5.7427 -1.5375 H 1 UNK1 0.0655 43 H9 9.4427 -7.9240 -0.4414 H 1 UNK1 0.0624 44 H10 13.6038 -7.8061 -1.3710 H 1 UNK1 0.0639 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 36 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 37 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 38 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 39 1 25 16 17 ar 26 16 40 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 41 1 31 19 20 1 32 21 22 1 33 22 27 ar 34 22 23 ar 35 23 24 ar 36 23 42 1 37 24 25 ar 38 24 43 1 39 25 26 ar 40 25 29 1 41 26 27 ar 42 26 44 1 43 27 28 1 44 29 30 1 45 29 31 1 46 29 32 1 @MOLECULE FDBD01977 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1416 1.7322 -0.1196 C.ar 1 UNK1 -0.0563 2 C1 1.3106 2.4377 -0.3404 C.ar 1 UNK1 -0.0255 3 C2 2.5280 1.7834 -0.3400 C.ar 1 UNK1 0.1383 4 C3 2.5756 0.4030 -0.1150 C.ar 1 UNK1 0.1073 5 C4 1.3878 -0.3027 0.1079 C.ar 1 UNK1 0.1383 6 C5 0.1793 0.3678 0.1037 C.ar 1 UNK1 -0.0255 7 F 1.4224 -1.6356 0.3258 F 1 UNK1 -0.2046 8 C6 3.8697 -0.3039 -0.1132 C.2 1 UNK1 0.2570 9 O 4.4955 -0.4235 0.9219 O.2 1 UNK1 -0.2695 10 N 4.3585 -0.8175 -1.2594 N.am 1 UNK1 -0.2357 11 C7 5.5413 -1.4636 -1.2578 C.2 1 UNK1 0.3104 12 O1 6.1672 -1.5832 -0.2227 O.2 1 UNK1 -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK1 -0.2691 14 C8 7.3032 -2.5626 -2.4226 C.ar 1 UNK1 0.0378 15 C9 8.1153 -2.4231 -3.5399 C.ar 1 UNK1 -0.0184 16 C10 9.3708 -3.0006 -3.5580 C.ar 1 UNK1 0.0860 17 C11 9.8198 -3.7200 -2.4594 C.ar 1 UNK1 0.1639 18 C12 9.0081 -3.8600 -1.3425 C.ar 1 UNK1 0.0860 19 C13 7.7549 -3.2774 -1.3215 C.ar 1 UNK1 -0.0184 20 Cl 9.5696 -4.7608 0.0311 Cl 1 UNK1 -0.0796 21 O2 11.0555 -4.2882 -2.4775 O.3 1 UNK1 -0.4250 22 C14 12.1412 -3.4957 -1.9925 C.3 1 UNK1 0.4626 23 C15 13.4410 -4.2969 -2.0904 C.3 1 UNK1 0.3402 24 F1 13.6761 -4.6429 -3.4254 F 1 UNK1 -0.1984 25 F2 14.5039 -3.5210 -1.6157 F 1 UNK1 -0.1984 26 F3 12.2507 -2.3333 -2.7633 F 1 UNK1 -0.1583 27 F4 11.9061 -3.1496 -0.6576 F 1 UNK1 -0.1583 28 Cl1 10.3862 -2.8267 -4.9554 Cl 1 UNK1 -0.0796 29 F5 3.6686 2.4742 -0.5567 F 1 UNK1 -0.2046 30 H -0.8058 2.2506 -0.1172 H 1 UNK1 0.0619 31 H1 1.2720 3.5030 -0.5139 H 1 UNK1 0.0646 32 H2 -0.7383 -0.1751 0.2759 H 1 UNK1 0.0646 33 H3 3.8591 -0.7221 -2.0855 H 1 UNK1 0.1594 34 H4 5.5009 -1.9416 -3.2160 H 1 UNK1 0.1564 35 H5 7.7659 -1.8636 -4.3951 H 1 UNK1 0.0652 36 H6 7.1232 -3.3864 -0.4523 H 1 UNK1 0.0652 37 H7 13.3557 -5.2025 -1.4899 H 1 UNK1 0.1124 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 32 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 33 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 34 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 35 1 25 16 17 ar 26 16 28 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 20 1 31 19 36 1 32 21 22 1 33 22 23 1 34 22 26 1 35 22 27 1 36 23 24 1 37 23 25 1 38 23 37 1 @MOLECULE FDBD01978 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5133 2.3427 -0.2695 C.ar 1 UNK1 -0.0563 2 C1 1.5974 2.9317 -0.8948 C.ar 1 UNK1 -0.0255 3 C2 2.8183 2.2847 -0.9250 C.ar 1 UNK1 0.1383 4 C3 2.9559 1.0303 -0.3200 C.ar 1 UNK1 0.1073 5 C4 1.8538 0.4421 0.3108 C.ar 1 UNK1 0.1383 6 C5 0.6403 1.1032 0.3310 C.ar 1 UNK1 -0.0255 7 F 1.9755 -0.7688 0.8975 F 1 UNK1 -0.2046 8 C6 4.2544 0.3321 -0.3475 C.2 1 UNK1 0.2570 9 O 5.0593 0.5102 0.5458 O.2 1 UNK1 -0.2695 10 N 4.5489 -0.5035 -1.3632 N.am 1 UNK1 -0.2357 11 C7 5.7358 -1.1416 -1.3883 C.2 1 UNK1 0.3104 12 O1 6.5406 -0.9635 -0.4950 O.2 1 UNK1 -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK1 -0.2678 14 C8 7.2959 -2.5758 -2.4747 C.ar 1 UNK1 0.0548 15 C9 8.0411 -2.7632 -1.3185 C.ar 1 UNK1 -0.0171 16 C10 9.2884 -3.3536 -1.3889 C.ar 1 UNK1 0.0846 17 C11 9.7966 -3.7591 -2.6156 C.ar 1 UNK1 0.1470 18 C12 9.0529 -3.5722 -3.7708 C.ar 1 UNK1 0.0019 19 C13 7.8026 -2.9868 -3.7011 C.ar 1 UNK1 0.0657 20 Cl 6.8714 -2.7535 -5.1475 Cl 1 UNK1 -0.0815 21 O2 11.0247 -4.3393 -2.6843 O.3 1 UNK1 -0.4282 22 C14 11.4852 -4.7319 -3.9788 C.3 1 UNK1 0.4404 23 C15 12.8746 -5.3609 -3.8568 C.3 1 UNK1 0.2962 24 C16 13.3677 -5.7812 -5.2428 C.3 1 UNK1 0.4300 25 F1 13.4357 -4.6580 -6.0740 F 1 UNK1 -0.1672 26 F2 14.6382 -6.3563 -5.1312 F 1 UNK1 -0.1672 27 F3 12.4802 -6.7137 -5.7905 F 1 UNK1 -0.1672 28 F4 13.7622 -4.4284 -3.3091 F 1 UNK1 -0.2254 29 F5 10.5977 -5.6644 -4.5266 F 1 UNK1 -0.1602 30 F6 11.5532 -3.6087 -4.8101 F 1 UNK1 -0.1602 31 Cl1 10.2204 -3.5881 0.0568 Cl 1 UNK1 -0.0797 32 F7 3.8757 2.8613 -1.5371 F 1 UNK1 -0.2046 33 H -0.4368 2.8557 -0.2461 H 1 UNK1 0.0619 34 H1 1.4894 3.8998 -1.3611 H 1 UNK1 0.0646 35 H2 -0.2112 0.6510 0.8176 H 1 UNK1 0.0646 36 H3 3.9066 -0.6456 -2.0761 H 1 UNK1 0.1594 37 H4 5.3664 -2.1644 -3.0860 H 1 UNK1 0.1564 38 H5 7.6461 -2.4472 -0.3643 H 1 UNK1 0.0652 39 H6 9.4489 -3.8878 -4.7248 H 1 UNK1 0.0670 40 H7 12.8217 -6.2360 -3.2091 H 1 UNK1 0.0847 @BOND 1 1 6 ar 2 1 2 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 35 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 36 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 37 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 38 1 25 16 17 ar 26 16 31 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 39 1 31 19 20 1 32 21 22 1 33 22 23 1 34 22 29 1 35 22 30 1 36 23 24 1 37 23 28 1 38 23 40 1 39 24 25 1 40 24 26 1 41 24 27 1 @MOLECULE FDBD01979 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7812 0.1603 -4.0390 C.ar 1 UNK1 -0.0563 2 C1 -0.6227 -0.9786 -3.2704 C.ar 1 UNK1 -0.0255 3 C2 0.5737 -1.6702 -3.2910 C.ar 1 UNK1 0.1383 4 C3 1.6266 -1.2148 -4.0927 C.ar 1 UNK1 0.1073 5 C4 1.4573 -0.0616 -4.8671 C.ar 1 UNK1 0.1383 6 C5 0.2540 0.6174 -4.8343 C.ar 1 UNK1 -0.0255 7 F 2.4674 0.3869 -5.6442 F 1 UNK1 -0.2046 8 C6 2.9069 -1.9457 -4.1208 C.2 1 UNK1 0.2570 9 O 3.0813 -2.8353 -4.9306 O.2 1 UNK1 -0.2695 10 N 3.8839 -1.6275 -3.2486 N.am 1 UNK1 -0.2357 11 C7 5.0542 -2.2955 -3.2744 C.2 1 UNK1 0.3104 12 O1 5.2285 -3.1850 -4.0842 O.2 1 UNK1 -0.2521 13 N1 6.0311 -1.9772 -2.4022 N.am 1 UNK1 -0.2691 14 C8 7.2095 -2.7345 -2.3631 C.ar 1 UNK1 0.0364 15 C9 7.8470 -2.9650 -1.1513 C.ar 1 UNK1 -0.0369 16 C10 9.0081 -3.7118 -1.1128 C.ar 1 UNK1 -0.0165 17 C11 9.5380 -4.2318 -2.2842 C.ar 1 UNK1 0.1457 18 C12 8.9019 -4.0017 -3.4963 C.ar 1 UNK1 0.0845 19 C13 7.7368 -3.2593 -3.5351 C.ar 1 UNK1 -0.0185 20 Cl 9.5659 -4.6523 -4.9624 Cl 1 UNK1 -0.0797 21 O2 10.6814 -4.9671 -2.2454 O.3 1 UNK1 -0.4267 22 C14 11.2830 -5.1639 -0.9643 C.3 1 UNK1 0.4580 23 C15 12.5495 -6.0081 -1.1198 C.3 1 UNK1 0.3101 24 F1 13.4504 -5.3468 -1.9614 F 1 UNK1 -0.2035 25 O3 13.1511 -6.2050 0.1614 O.3 1 UNK1 -0.2478 26 C16 14.3476 -6.9855 0.1279 C.3 1 UNK1 0.5270 27 F2 15.2964 -6.3502 -0.6804 F 1 UNK1 -0.1440 28 F3 14.8542 -7.1183 1.4252 F 1 UNK1 -0.1440 29 F4 14.0636 -8.2522 -0.3938 F 1 UNK1 -0.1440 30 F5 11.6149 -3.9232 -0.4094 F 1 UNK1 -0.1585 31 F6 10.3821 -5.8252 -0.1227 F 1 UNK1 -0.1585 32 F7 0.7266 -2.7822 -2.5391 F 1 UNK1 -0.2046 33 H -1.7204 0.6933 -4.0216 H 1 UNK1 0.0619 34 H1 -1.4362 -1.3283 -2.6520 H 1 UNK1 0.0646 35 H2 0.1216 1.5076 -5.4313 H 1 UNK1 0.0646 36 H3 3.7448 -0.9176 -2.6024 H 1 UNK1 0.1594 37 H4 5.9185 -1.2239 -1.8015 H 1 UNK1 0.1564 38 H5 7.4350 -2.5600 -0.2388 H 1 UNK1 0.0637 39 H6 9.5039 -3.8906 -0.1701 H 1 UNK1 0.0655 40 H7 7.2416 -3.0800 -4.4780 H 1 UNK1 0.0652 41 H8 12.2909 -6.9748 -1.5521 H 1 UNK1 0.1073 @BOND 1 1 6 ar 2 1 2 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 35 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 36 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 37 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 38 1 25 16 17 ar 26 16 39 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 20 1 31 19 40 1 32 21 22 1 33 22 23 1 34 22 30 1 35 22 31 1 36 23 24 1 37 23 25 1 38 23 41 1 39 25 26 1 40 26 27 1 41 26 28 1 42 26 29 1 @MOLECULE FDBD01980 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5135 2.3428 -0.2693 C.ar 1 UNK1 -0.0563 2 C1 1.5980 2.9318 -0.8938 C.ar 1 UNK1 -0.0255 3 C2 2.8188 2.2845 -0.9238 C.ar 1 UNK1 0.1383 4 C3 2.9558 1.0298 -0.3195 C.ar 1 UNK1 0.1073 5 C4 1.8532 0.4415 0.3105 C.ar 1 UNK1 0.1383 6 C5 0.6398 1.1029 0.3305 C.ar 1 UNK1 -0.0255 7 F 1.9744 -0.7697 0.8966 F 1 UNK1 -0.2046 8 C6 4.2541 0.3313 -0.3468 C.2 1 UNK1 0.2570 9 O 5.0586 0.5087 0.5470 O.2 1 UNK1 -0.2695 10 N 4.5489 -0.5038 -1.3627 N.am 1 UNK1 -0.2357 11 C7 5.7356 -1.1422 -1.3877 C.2 1 UNK1 0.3105 12 O1 6.5401 -0.9648 -0.4939 O.2 1 UNK1 -0.2521 13 N1 6.0303 -1.9773 -2.4037 N.am 1 UNK1 -0.2666 14 C8 7.2966 -2.5762 -2.4744 C.ar 1 UNK1 0.0733 15 C9 8.0415 -2.7635 -1.3184 C.ar 1 UNK1 -0.0156 16 C10 9.2893 -3.3541 -1.3880 C.ar 1 UNK1 0.0861 17 C11 9.7984 -3.7603 -2.6136 C.ar 1 UNK1 0.1666 18 C12 9.0554 -3.5735 -3.7705 C.ar 1 UNK1 0.1211 19 C13 7.8036 -2.9875 -3.7014 C.ar 1 UNK1 0.1664 20 F1 7.0794 -2.8057 -4.8273 F 1 UNK1 -0.2019 21 Cl 9.6932 -4.0807 -5.3033 Cl 1 UNK1 -0.0766 22 O2 11.0264 -4.3413 -2.6808 O.3 1 UNK1 -0.4267 23 C14 11.0788 -5.7638 -2.5547 C.3 1 UNK1 0.4404 24 C15 12.5322 -6.2314 -2.6545 C.3 1 UNK1 0.2962 25 C16 12.5883 -7.7544 -2.5196 C.3 1 UNK1 0.4300 26 F2 11.8382 -8.3414 -3.5443 F 1 UNK1 -0.1672 27 F3 13.9173 -8.1820 -2.6108 F 1 UNK1 -0.1672 28 F4 12.0609 -8.1325 -1.2802 F 1 UNK1 -0.1672 29 F5 13.0597 -5.8533 -3.8939 F 1 UNK1 -0.2254 30 F6 10.5514 -6.1419 -1.3154 F 1 UNK1 -0.1602 31 F7 10.3287 -6.3507 -3.5794 F 1 UNK1 -0.1602 32 Cl1 10.2206 -3.5874 0.0584 Cl 1 UNK1 -0.0796 33 F8 3.8766 2.8613 -1.5351 F 1 UNK1 -0.2046 34 H -0.4365 2.8561 -0.2460 H 1 UNK1 0.0619 35 H1 1.4904 3.9002 -1.3596 H 1 UNK1 0.0646 36 H2 -0.2120 0.6506 0.8165 H 1 UNK1 0.0646 37 H3 3.9069 -0.6454 -2.0760 H 1 UNK1 0.1594 38 H4 5.3666 -2.1642 -3.0859 H 1 UNK1 0.1565 39 H5 7.6463 -2.4474 -0.3643 H 1 UNK1 0.0653 40 H6 13.1167 -5.7741 -1.8561 H 1 UNK1 0.0847 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 36 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 37 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 38 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 39 1 25 16 17 ar 26 16 32 1 27 17 18 ar 28 17 22 1 29 18 19 ar 30 18 21 1 31 19 20 1 32 22 23 1 33 23 24 1 34 23 30 1 35 23 31 1 36 24 25 1 37 24 29 1 38 24 40 1 39 25 26 1 40 25 27 1 41 25 28 1 @MOLECULE FDBD01981 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1414 1.7317 -0.1194 C.ar 1 UNK1 -0.0563 2 C1 1.3104 2.4372 -0.3398 C.ar 1 UNK1 -0.0255 3 C2 2.5278 1.7828 -0.3394 C.ar 1 UNK1 0.1383 4 C3 2.5753 0.4024 -0.1147 C.ar 1 UNK1 0.1073 5 C4 1.3875 -0.3034 0.1079 C.ar 1 UNK1 0.1383 6 C5 0.1790 0.3672 0.1035 C.ar 1 UNK1 -0.0255 7 F 1.4220 -1.6363 0.3254 F 1 UNK1 -0.2046 8 C6 3.8694 -0.3046 -0.1129 C.2 1 UNK1 0.2570 9 O 4.4950 -0.4243 0.9223 O.2 1 UNK1 -0.2695 10 N 4.3585 -0.8179 -1.2591 N.am 1 UNK1 -0.2357 11 C7 5.5412 -1.4640 -1.2574 C.2 1 UNK1 0.3104 12 O1 6.1669 -1.5838 -0.2222 O.2 1 UNK1 -0.2521 13 N1 6.0303 -1.9773 -2.4036 N.am 1 UNK1 -0.2691 14 C8 7.3015 -2.5619 -2.4222 C.ar 1 UNK1 0.0348 15 C9 8.1150 -2.4232 -3.5391 C.ar 1 UNK1 -0.0399 16 C10 9.3694 -3.0010 -3.5540 C.ar 1 UNK1 -0.0484 17 C11 9.8153 -3.7174 -2.4586 C.ar 1 UNK1 0.0549 18 C12 9.0077 -3.8574 -1.3448 C.ar 1 UNK1 -0.0484 19 C13 7.7546 -3.2772 -1.3214 C.ar 1 UNK1 -0.0399 20 C14 11.1842 -4.3473 -2.4787 C.3 1 UNK1 0.4174 21 F1 12.1223 -3.4405 -1.9739 F 1 UNK1 -0.1659 22 F2 11.1782 -5.5011 -1.6875 F 1 UNK1 -0.1659 23 F3 11.5228 -4.6852 -3.7934 F 1 UNK1 -0.1659 24 F4 3.6685 2.4737 -0.5557 F 1 UNK1 -0.2046 25 H -0.8061 2.2501 -0.1169 H 1 UNK1 0.0619 26 H1 1.2719 3.5025 -0.5130 H 1 UNK1 0.0646 27 H2 -0.7387 -0.1758 0.2751 H 1 UNK1 0.0646 28 H3 3.8592 -0.7223 -2.0852 H 1 UNK1 0.1594 29 H4 5.5011 -1.9415 -3.2158 H 1 UNK1 0.1564 30 H5 7.7670 -1.8644 -4.3952 H 1 UNK1 0.0636 31 H6 10.0025 -2.8934 -4.4224 H 1 UNK1 0.0624 32 H7 9.3587 -4.4178 -0.4910 H 1 UNK1 0.0624 33 H8 7.1243 -3.3868 -0.4513 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 28 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 29 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 30 1 25 16 17 ar 26 16 31 1 27 17 18 ar 28 17 20 1 29 18 19 ar 30 18 32 1 31 19 33 1 32 20 21 1 33 20 22 1 34 20 23 1 @MOLECULE FDBD01982 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0481 1.3242 0.0063 C.ar 1 UNK1 -0.0563 2 C1 1.1244 2.0573 -0.0206 C.ar 1 UNK1 -0.0255 3 C2 2.3470 1.4129 -0.0358 C.ar 1 UNK1 0.1383 4 C3 2.3963 0.0144 -0.0234 C.ar 1 UNK1 0.1073 5 C4 1.2050 -0.7194 0.0043 C.ar 1 UNK1 0.1383 6 C5 -0.0087 -0.0583 0.0188 C.ar 1 UNK1 -0.0255 7 F 1.2411 -2.0698 0.0161 F 1 UNK1 -0.2046 8 C6 3.6960 -0.6820 -0.0399 C.2 1 UNK1 0.2570 9 O 4.2504 -0.9590 1.0057 O.2 1 UNK1 -0.2695 10 N 4.2691 -1.0113 -1.2144 N.am 1 UNK1 -0.2357 11 C7 5.4570 -1.6479 -1.2295 C.2 1 UNK1 0.3105 12 O1 6.0115 -1.9249 -0.1838 O.2 1 UNK1 -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK1 -0.2666 14 C8 7.3036 -2.5628 -2.4226 C.ar 1 UNK1 0.0732 15 C9 7.7559 -3.2776 -1.3222 C.ar 1 UNK1 -0.0164 16 C10 9.0118 -3.8551 -1.3419 C.ar 1 UNK1 0.0795 17 C11 9.8200 -3.7212 -2.4593 C.ar 1 UNK1 0.1627 18 C12 9.3716 -3.0084 -3.5593 C.ar 1 UNK1 0.1144 19 C13 8.1128 -2.4333 -3.5453 C.ar 1 UNK1 0.1656 20 F1 7.6750 -1.7381 -4.6178 F 1 UNK1 -0.2019 21 Cl 10.3865 -2.8416 -4.9578 Cl 1 UNK1 -0.0775 22 F2 11.0472 -4.2861 -2.4760 F 1 UNK1 -0.2023 23 Cl1 9.5771 -4.7485 0.0350 Cl 1 UNK1 -0.0805 24 F3 3.4911 2.1310 -0.0630 F 1 UNK1 -0.2046 25 H -0.9999 1.8343 0.0222 H 1 UNK1 0.0619 26 H1 1.0845 3.1366 -0.0302 H 1 UNK1 0.0646 27 H2 -0.9291 -0.6230 0.0405 H 1 UNK1 0.0646 28 H3 3.8267 -0.7903 -2.0488 H 1 UNK1 0.1594 29 H4 5.5615 -1.8090 -3.2364 H 1 UNK1 0.1565 30 H5 7.1269 -3.3823 -0.4505 H 1 UNK1 0.0652 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 28 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 29 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 30 1 25 16 17 ar 26 16 23 1 27 17 18 ar 28 17 22 1 29 18 19 ar 30 18 21 1 31 19 20 1 @MOLECULE FDBD01983 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1185 1.3887 -0.1578 C.ar 1 UNK1 -0.0610 2 C1 1.0364 2.1182 -0.3823 C.ar 1 UNK1 -0.0603 3 C2 2.2346 1.4717 -0.6237 C.ar 1 UNK1 -0.0427 4 C3 2.2865 0.0914 -0.6424 C.ar 1 UNK1 0.0531 5 C4 1.1241 -0.6506 -0.4164 C.ar 1 UNK1 0.0554 6 C5 -0.0820 0.0105 -0.1733 C.ar 1 UNK1 -0.0482 7 C6 1.1706 -2.1266 -0.4351 C.2 1 UNK1 0.2528 8 O 2.2215 -2.6988 -0.6473 O.2 1 UNK1 -0.2697 9 N 0.0475 -2.8390 -0.2167 N.am 1 UNK1 -0.2359 10 C7 0.0900 -4.1860 -0.2337 C.2 1 UNK1 0.3104 11 O1 1.1411 -4.7583 -0.4460 O.2 1 UNK1 -0.2521 12 N1 -1.0331 -4.8984 -0.0154 N.am 1 UNK1 -0.2691 13 C8 -1.0102 -6.2949 -0.1294 C.ar 1 UNK1 0.0350 14 C9 -2.1123 -6.9683 -0.6389 C.ar 1 UNK1 -0.0370 15 C10 -2.0890 -8.3444 -0.7514 C.ar 1 UNK1 -0.0179 16 C11 -0.9649 -9.0541 -0.3550 C.ar 1 UNK1 0.1301 17 C12 0.1366 -8.3819 0.1541 C.ar 1 UNK1 -0.0179 18 C13 0.1167 -7.0053 0.2618 C.ar 1 UNK1 -0.0370 19 O2 -0.9429 -10.4092 -0.4653 O.3 1 UNK1 -0.4057 20 C14 0.2469 -11.0756 -0.0382 C.3 1 UNK1 0.5752 21 F 0.4728 -10.8048 1.3156 F 1 UNK1 -0.1328 22 F1 0.0996 -12.4549 -0.2197 F 1 UNK1 -0.1328 23 F2 1.3332 -10.6194 -0.7926 F 1 UNK1 -0.1328 24 Cl 3.7912 -0.7192 -0.9462 Cl 1 UNK1 -0.0828 25 H -1.0498 1.9006 0.0345 H 1 UNK1 0.0618 26 H1 1.0013 3.1975 -0.3692 H 1 UNK1 0.0618 27 H2 3.1317 2.0471 -0.7985 H 1 UNK1 0.0632 28 H3 -0.9841 -0.5568 0.0021 H 1 UNK1 0.0625 29 H4 -0.7913 -2.3823 -0.0473 H 1 UNK1 0.1594 30 H5 -1.8572 -4.4445 0.2206 H 1 UNK1 0.1564 31 H6 -2.9878 -6.4160 -0.9469 H 1 UNK1 0.0637 32 H7 -2.9462 -8.8683 -1.1478 H 1 UNK1 0.0655 33 H8 1.0113 -8.9351 0.4629 H 1 UNK1 0.0655 34 H9 0.9744 -6.4821 0.6579 H 1 UNK1 0.0637 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 29 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 30 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 31 1 25 15 16 ar 26 15 32 1 27 16 17 ar 28 16 19 1 29 17 18 ar 30 17 33 1 31 18 34 1 32 19 20 1 33 20 21 1 34 20 22 1 35 20 23 1 @MOLECULE FDBD01984 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0079 -0.3787 -0.3342 C.ar 1 UNK1 -0.0511 2 C1 2.0584 0.5141 -0.4779 C.ar 1 UNK1 -0.0244 3 C2 2.7441 0.9347 0.6477 C.ar 1 UNK1 0.1292 4 Cl 4.0615 2.0531 0.4823 Cl 1 UNK1 -0.0620 5 N 2.4076 0.4954 1.8459 N.ar 1 UNK1 -0.2432 6 C3 1.4138 -0.3541 2.0187 C.ar 1 UNK1 0.0356 7 C4 0.6841 -0.8177 0.9407 C.ar 1 UNK1 0.0078 8 C5 -0.4505 -1.7876 1.1481 C.3 1 UNK1 0.1162 9 O -1.6656 -1.0631 1.3501 O.2 1 UNK1 -0.4840 10 C6 -2.8063 -1.7890 1.4443 C.2 1 UNK1 0.1676 11 C7 -3.0022 -2.6662 2.5288 C.3 1 UNK1 0.1371 12 N1 -4.0987 -3.3670 2.6228 N.3 1 UNK1 -0.0037 13 N2 -5.1035 -3.2659 1.6547 N.pl3 1 UNK1 -0.0342 14 C8 -6.2693 -4.0298 1.7814 C.ar 1 UNK1 0.2333 15 C9 -6.9607 -4.0495 2.9862 C.ar 1 UNK1 0.0132 16 C10 -8.1107 -4.8038 3.1092 C.ar 1 UNK1 -0.0357 17 C11 -8.5751 -5.5406 2.0336 C.ar 1 UNK1 0.0597 18 C12 -7.8882 -5.5231 0.8311 C.ar 1 UNK1 0.0655 19 C13 -6.7399 -4.7647 0.7012 C.ar 1 UNK1 0.0315 20 Cl1 -8.4733 -6.4490 -0.5157 Cl 1 UNK1 -0.0818 21 Cl2 -10.0206 -6.4887 2.1922 Cl 1 UNK1 -0.0820 22 C14 -4.9574 -2.4381 0.6013 C.3 1 UNK1 0.1618 23 O1 -5.8379 -2.3534 -0.2409 O.3 1 UNK1 -0.7735 24 C15 -3.7883 -1.6703 0.4811 C.3 1 UNK1 0.1370 25 Cl3 -3.5750 -0.5963 -0.8660 Cl 1 UNK1 -0.0746 26 H 0.4792 -0.7089 -1.1567 H 1 UNK1 0.0623 27 H1 2.3256 0.8606 -1.4125 H 1 UNK1 0.0648 28 H2 1.1783 -0.6765 2.9703 H 1 UNK1 0.0834 29 H3 -0.2494 -2.3933 2.0069 H 1 UNK1 0.0748 30 H4 -0.5473 -2.4130 0.2853 H 1 UNK1 0.0748 31 H5 -2.2734 -2.7552 3.2540 H 1 UNK1 0.0928 32 H6 -6.6150 -3.5006 3.7889 H 1 UNK1 0.0684 33 H7 -8.6245 -4.8182 4.0041 H 1 UNK1 0.0635 34 H8 -6.2329 -4.7446 -0.1975 H 1 UNK1 0.0699 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 10 9 10 2 11 10 24 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 22 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 17 21 1 23 18 19 ar 24 18 20 1 25 22 23 0 26 22 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 6 28 1 31 8 29 1 32 8 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 19 34 1 @MOLECULE FDBD01985 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5379 0.4100 1.0959 C.3 1 UNK1 -0.0613 2 C1 0.7431 -1.1035 1.0051 C.3 1 UNK1 -0.0305 3 C2 1.2900 -1.4556 -0.3543 C.ar 1 UNK1 -0.0474 4 C3 0.4241 -1.7377 -1.3947 C.ar 1 UNK1 -0.0551 5 C4 0.9230 -2.0612 -2.6416 C.ar 1 UNK1 -0.0197 6 C5 2.2940 -2.1025 -2.8496 C.ar 1 UNK1 0.1205 7 C6 3.1607 -1.8186 -1.8041 C.ar 1 UNK1 -0.0197 8 C7 2.6568 -1.4906 -0.5604 C.ar 1 UNK1 -0.0551 9 O 2.7873 -2.4209 -4.0752 O.3 1 UNK1 -0.4920 10 C8 4.2091 -2.4440 -4.2164 C.3 1 UNK1 0.0898 11 C9 4.5728 -2.8197 -5.6542 C.3 1 UNK1 -0.0158 12 C10 6.0951 -2.8445 -5.8054 C.3 1 UNK1 -0.0381 13 C11 6.6758 -3.9615 -4.9359 C.3 1 UNK1 -0.0530 14 C12 8.2039 -3.8946 -4.9730 C.3 1 UNK1 -0.0650 15 C13 6.4582 -3.0972 -7.2700 C.3 1 UNK1 -0.0477 16 C14 5.9996 -1.9114 -8.1211 C.3 1 UNK1 -0.0236 17 C15 6.2749 -2.2061 -9.5970 C.3 1 UNK1 0.0881 18 C16 5.8355 -1.1629 -10.6263 C.3 1 UNK1 0.0930 19 C17 5.3622 -1.6643 -11.9921 C.3 1 UNK1 -0.0334 20 C18 5.1496 0.1034 -10.1098 C.3 1 UNK1 -0.0244 21 C19 4.6820 0.9499 -11.2954 C.3 1 UNK1 -0.0626 22 O1 7.2072 -1.3665 -10.2810 O.3 1 UNK1 -0.3650 23 H 0.1496 0.6600 2.0611 H 1 UNK1 0.0233 24 H1 -0.1537 0.7221 0.3414 H 1 UNK1 0.0233 25 H2 1.4743 0.9064 0.9487 H 1 UNK1 0.0233 26 H3 -0.1933 -1.5999 1.1523 H 1 UNK1 0.0311 27 H4 1.4347 -1.4156 1.7596 H 1 UNK1 0.0311 28 H5 -0.5957 -1.7066 -1.2396 H 1 UNK1 0.0621 29 H6 0.2763 -2.2720 -3.4178 H 1 UNK1 0.0654 30 H7 4.1810 -1.8524 -1.9554 H 1 UNK1 0.0654 31 H8 3.3010 -1.2715 0.2155 H 1 UNK1 0.0621 32 H9 4.6226 -3.1660 -3.5436 H 1 UNK1 0.0696 33 H10 4.6058 -1.4766 -3.9893 H 1 UNK1 0.0696 34 H11 4.1593 -2.0977 -6.3270 H 1 UNK1 0.0301 35 H12 4.1760 -3.7871 -5.8813 H 1 UNK1 0.0301 36 H13 6.4997 -1.9039 -5.4949 H 1 UNK1 0.0302 37 H14 6.3511 -4.9100 -5.3099 H 1 UNK1 0.0265 38 H15 6.3379 -3.8410 -3.9278 H 1 UNK1 0.0265 39 H16 8.5418 -4.0151 -5.9811 H 1 UNK1 0.0230 40 H17 8.6100 -4.6758 -4.3649 H 1 UNK1 0.0230 41 H18 8.5286 -2.9461 -4.5990 H 1 UNK1 0.0230 42 H19 5.9729 -3.9885 -7.6091 H 1 UNK1 0.0269 43 H20 7.5182 -3.2120 -7.3600 H 1 UNK1 0.0269 44 H21 6.5351 -1.0330 -7.8269 H 1 UNK1 0.0291 45 H22 4.9508 -1.7544 -7.9784 H 1 UNK1 0.0291 46 H23 6.1414 -3.2592 -9.4625 H 1 UNK1 0.0625 47 H24 4.3218 -1.4447 -12.1117 H 1 UNK1 0.0258 48 H25 5.5131 -2.7217 -12.0558 H 1 UNK1 0.0258 49 H26 5.9206 -1.1772 -12.7640 H 1 UNK1 0.0258 50 H27 5.8407 0.6677 -9.5192 H 1 UNK1 0.0291 51 H28 4.3058 -0.1673 -9.5101 H 1 UNK1 0.0291 52 H29 5.5258 1.2206 -11.8951 H 1 UNK1 0.0231 53 H30 4.2023 1.8355 -10.9342 H 1 UNK1 0.0231 54 H31 3.9909 0.3856 -11.8860 H 1 UNK1 0.0231 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 15 1 15 13 14 1 16 15 16 1 17 16 17 1 18 17 22 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 22 1 23 20 21 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 4 28 1 30 5 29 1 31 7 30 1 32 8 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 17 46 1 48 19 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 21 54 1 @MOLECULE FDBD01986 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2171 1.4398 0.0913 C.3 1 UNK1 -0.0305 2 C1 -0.1351 -0.0863 0.0195 C.3 1 UNK1 0.0914 3 O 0.4825 -0.4728 -1.2098 O.2 1 UNK1 -0.4502 4 C2 0.6321 -1.7965 -1.4312 C.2 1 UNK1 0.3835 5 N 0.2219 -2.6531 -0.5458 N.2 1 UNK1 -0.2132 6 C3 0.2422 -4.0863 -0.8489 C.3 1 UNK1 0.0805 7 C4 1.2511 -4.7864 0.0638 C.3 1 UNK1 0.1092 8 O1 0.8111 -4.6930 1.4202 O.3 1 UNK1 -0.4901 9 C5 1.6002 -5.2687 2.3662 C.ar 1 UNK1 0.1208 10 C6 2.7759 -5.9045 1.9954 C.ar 1 UNK1 -0.0165 11 C7 3.5775 -6.4892 2.9561 C.ar 1 UNK1 -0.0159 12 C8 3.2069 -6.4406 4.2921 C.ar 1 UNK1 0.1287 13 C9 2.0311 -5.8046 4.6629 C.ar 1 UNK1 -0.0159 14 C10 1.2324 -5.2150 3.7025 C.ar 1 UNK1 -0.0165 15 O2 3.9957 -7.0166 5.2379 O.3 1 UNK1 -0.4560 16 C11 5.1898 -7.5324 4.8449 C.ar 1 UNK1 0.1284 17 C12 6.2533 -6.6867 4.5633 C.ar 1 UNK1 -0.0193 18 C13 7.4663 -7.2137 4.1645 C.ar 1 UNK1 -0.0583 19 C14 7.6211 -8.5825 4.0452 C.ar 1 UNK1 -0.0615 20 C15 6.5629 -9.4274 4.3248 C.ar 1 UNK1 -0.0583 21 C16 5.3496 -8.9059 4.7300 C.ar 1 UNK1 -0.0193 22 O3 1.2081 -2.2292 -2.5732 O.2 1 UNK1 -0.4658 23 H -0.6795 1.7292 1.0118 H 1 UNK1 0.0262 24 H1 -0.7979 1.8048 -0.7299 H 1 UNK1 0.0262 25 H2 0.7688 1.8527 0.0422 H 1 UNK1 0.0262 26 H3 -1.1210 -0.4992 0.0686 H 1 UNK1 0.0695 27 H4 0.4457 -0.4513 0.8407 H 1 UNK1 0.0695 28 H5 0.5253 -4.2308 -1.8706 H 1 UNK1 0.0544 29 H6 -0.7316 -4.4989 -0.6868 H 1 UNK1 0.0544 30 H7 2.2071 -4.3160 -0.0342 H 1 UNK1 0.0715 31 H8 1.3301 -5.8163 -0.2155 H 1 UNK1 0.0715 32 H9 3.0517 -5.9406 1.0016 H 1 UNK1 0.0655 33 H10 4.4522 -6.9623 2.6801 H 1 UNK1 0.0655 34 H11 1.7532 -5.7720 5.6562 H 1 UNK1 0.0655 35 H12 0.3620 -4.7345 3.9792 H 1 UNK1 0.0655 36 H13 6.1381 -5.6650 4.6517 H 1 UNK1 0.0654 37 H14 8.2577 -6.5852 3.9554 H 1 UNK1 0.0619 38 H15 8.5281 -8.9742 3.7469 H 1 UNK1 0.0618 39 H16 6.6796 -10.4485 4.2307 H 1 UNK1 0.0619 40 H17 4.5627 -9.5373 4.9471 H 1 UNK1 0.0654 41 H18 1.5041 -1.6110 -3.2121 H 1 UNK1 0.2969 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 22 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 15 1 16 13 14 ar 17 15 16 1 18 16 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 10 32 1 34 11 33 1 35 13 34 1 36 14 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 22 41 1 @MOLECULE FDBD01987 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1184 1.5098 -0.0248 C.3 1 UNK1 -0.0306 2 C1 -0.1125 -0.0200 -0.0511 C.3 1 UNK1 0.0900 3 O 0.6120 -0.4739 -1.1962 O.3 1 UNK1 -0.4618 4 C2 0.7120 -1.8085 -1.3683 C.2 1 UNK1 0.3322 5 O1 0.1975 -2.5654 -0.5670 O.2 1 UNK1 -0.2456 6 C3 1.4168 -2.3286 -2.4833 C.2 1 UNK1 0.0254 7 C4 1.6226 -3.6613 -2.5917 C.2 1 UNK1 -0.0440 8 C5 1.2499 -4.5763 -1.4538 C.3 1 UNK1 -0.0395 9 C6 2.2068 -4.2142 -3.8137 C.2 1 UNK1 -0.0625 10 C7 2.4098 -5.5287 -3.9207 C.2 1 UNK1 -0.0835 11 C8 3.0116 -6.0983 -5.1794 C.3 1 UNK1 -0.0319 12 C9 4.2512 -6.9220 -4.8247 C.3 1 UNK1 -0.0404 13 C10 3.8357 -8.1350 -3.9899 C.3 1 UNK1 -0.0621 14 C11 4.9331 -7.3965 -6.1095 C.3 1 UNK1 -0.0502 15 C12 6.2387 -8.1131 -5.7592 C.3 1 UNK1 -0.0526 16 C13 6.9206 -8.5876 -7.0440 C.3 1 UNK1 -0.0507 17 C14 8.2262 -9.3043 -6.6937 C.3 1 UNK1 -0.0467 18 C15 7.9133 -10.5787 -5.9071 C.3 1 UNK1 -0.0627 19 C16 8.9691 -9.6687 -7.9806 C.3 1 UNK1 -0.0627 20 H -0.6609 1.8497 0.8326 H 1 UNK1 0.0262 21 H1 -0.5866 1.8800 -0.9129 H 1 UNK1 0.0262 22 H2 0.8881 1.8696 0.0243 H 1 UNK1 0.0262 23 H3 -1.1190 -0.3798 -0.1002 H 1 UNK1 0.0695 24 H4 0.3557 -0.3902 0.8370 H 1 UNK1 0.0695 25 H5 1.7728 -1.6905 -3.2121 H 1 UNK1 0.0691 26 H6 0.8406 -3.9990 -0.6513 H 1 UNK1 0.0278 27 H7 2.1218 -5.0940 -1.1122 H 1 UNK1 0.0278 28 H8 0.5227 -5.2856 -1.7900 H 1 UNK1 0.0278 29 H9 2.4619 -3.5876 -4.5930 H 1 UNK1 0.0617 30 H10 2.1547 -6.1553 -3.1414 H 1 UNK1 0.0572 31 H11 3.2897 -5.2996 -5.8349 H 1 UNK1 0.0310 32 H12 2.2939 -6.7254 -5.6657 H 1 UNK1 0.0310 33 H13 4.9318 -6.3179 -4.2619 H 1 UNK1 0.0301 34 H14 3.1551 -8.7391 -4.5527 H 1 UNK1 0.0233 35 H15 3.3588 -7.8031 -3.0914 H 1 UNK1 0.0233 36 H16 4.7026 -8.7111 -3.7418 H 1 UNK1 0.0233 37 H17 5.1453 -6.5533 -6.7331 H 1 UNK1 0.0268 38 H18 4.2847 -8.0704 -6.6295 H 1 UNK1 0.0268 39 H19 6.0265 -8.9563 -5.1356 H 1 UNK1 0.0265 40 H20 6.8871 -7.4392 -5.2392 H 1 UNK1 0.0265 41 H21 7.1328 -7.7443 -7.6675 H 1 UNK1 0.0268 42 H22 6.2722 -9.2615 -7.5640 H 1 UNK1 0.0268 43 H23 8.8386 -8.6593 -6.0988 H 1 UNK1 0.0295 44 H24 7.3009 -11.2237 -6.5020 H 1 UNK1 0.0232 45 H25 7.3938 -10.3238 -5.0071 H 1 UNK1 0.0232 46 H26 8.8264 -11.0799 -5.6621 H 1 UNK1 0.0232 47 H27 8.3567 -10.3137 -8.5755 H 1 UNK1 0.0232 48 H28 9.8822 -10.1699 -7.7356 H 1 UNK1 0.0232 49 H29 9.1880 -8.7774 -8.5307 H 1 UNK1 0.0232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 2 7 7 8 1 8 7 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 17 19 1 19 1 20 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 6 25 1 25 8 26 1 26 8 27 1 27 8 28 1 28 9 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 19 49 1 @MOLECULE FDBD01988 48 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0060 -1.1638 0.0844 C.1 1 UNK1 -0.1158 2 C1 -0.0154 0.0100 0.1074 C.1 1 UNK1 -0.0647 3 C2 -0.0272 1.4816 0.1363 C.3 1 UNK1 0.1528 4 O 1.3137 1.9702 0.0626 O.3 1 UNK1 -0.4486 5 C3 1.4795 3.3093 0.0779 C.2 1 UNK1 0.3331 6 O1 0.5107 4.0412 0.1519 O.2 1 UNK1 -0.2456 7 C4 2.7828 3.8631 0.0078 C.2 1 UNK1 0.0254 8 C5 2.9439 5.2020 -0.1002 C.2 1 UNK1 -0.0440 9 C6 1.7451 6.0906 -0.3109 C.3 1 UNK1 -0.0395 10 C7 4.2818 5.7872 -0.0126 C.2 1 UNK1 -0.0625 11 C8 4.4407 7.1079 -0.1192 C.2 1 UNK1 -0.0835 12 C9 5.8190 7.7107 -0.0289 C.3 1 UNK1 -0.0319 13 C10 6.0868 8.5597 -1.2732 C.3 1 UNK1 -0.0404 14 C11 5.1252 9.7496 -1.2954 C.3 1 UNK1 -0.0621 15 C12 7.5289 9.0699 -1.2418 C.3 1 UNK1 -0.0502 16 C13 7.8351 9.8137 -2.5433 C.3 1 UNK1 -0.0526 17 C14 9.2772 10.3238 -2.5119 C.3 1 UNK1 -0.0507 18 C15 9.5835 11.0676 -3.8134 C.3 1 UNK1 -0.0467 19 C16 8.7122 12.3222 -3.9011 C.3 1 UNK1 -0.0627 20 C17 11.0597 11.4693 -3.8360 C.3 1 UNK1 -0.0627 21 H 0.0020 -2.1576 0.0649 H 1 UNK1 0.1229 22 H1 -0.4795 1.8169 1.0462 H 1 UNK1 0.0838 23 H2 -0.5875 1.8503 -0.6974 H 1 UNK1 0.0838 24 H3 3.6085 3.2449 0.0392 H 1 UNK1 0.0691 25 H4 0.8594 5.4915 -0.3491 H 1 UNK1 0.0278 26 H5 1.8544 6.6247 -1.2316 H 1 UNK1 0.0278 27 H6 1.6703 6.7865 0.4984 H 1 UNK1 0.0278 28 H7 5.1027 5.1787 0.1316 H 1 UNK1 0.0617 29 H8 3.6198 7.7164 -0.2635 H 1 UNK1 0.0572 30 H9 6.5469 6.9289 0.0329 H 1 UNK1 0.0310 31 H10 5.8824 8.3268 0.8437 H 1 UNK1 0.0310 32 H11 5.9380 7.9645 -2.1499 H 1 UNK1 0.0301 33 H12 5.2740 10.3448 -0.4187 H 1 UNK1 0.0233 34 H13 4.1167 9.3928 -1.3174 H 1 UNK1 0.0233 35 H14 5.3125 10.3433 -2.1656 H 1 UNK1 0.0233 36 H15 8.1982 8.2415 -1.1385 H 1 UNK1 0.0268 37 H16 7.6540 9.7350 -0.4130 H 1 UNK1 0.0268 38 H17 7.1659 10.6422 -2.6466 H 1 UNK1 0.0265 39 H18 7.7099 9.1487 -3.3721 H 1 UNK1 0.0265 40 H19 9.9464 9.4953 -2.4086 H 1 UNK1 0.0268 41 H20 9.4023 10.9889 -1.6831 H 1 UNK1 0.0268 42 H21 9.3747 10.4294 -4.6465 H 1 UNK1 0.0295 43 H22 8.9210 12.9604 -3.0680 H 1 UNK1 0.0232 44 H23 7.6798 12.0413 -3.8853 H 1 UNK1 0.0232 45 H24 8.9264 12.8423 -4.8113 H 1 UNK1 0.0232 46 H25 11.2685 12.1075 -3.0029 H 1 UNK1 0.0232 47 H26 11.2739 11.9894 -4.7462 H 1 UNK1 0.0232 48 H27 11.6691 10.5919 -3.7747 H 1 UNK1 0.0232 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 1 21 1 21 3 22 1 22 3 23 1 23 7 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 17 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 @MOLECULE FDBD01989 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0547 1.4537 0.0845 C.3 1 UNK1 -0.0280 2 C1 0.0345 -0.0761 0.1018 C.3 1 UNK1 0.0978 3 C2 0.7053 -0.5806 1.3810 C.3 1 UNK1 -0.0280 4 O -1.3181 -0.5350 0.0604 O.3 1 UNK1 -0.4588 5 C3 -1.5434 -1.7248 -0.5350 C.2 1 UNK1 0.3324 6 O1 -0.6153 -2.3546 -1.0059 O.2 1 UNK1 -0.2456 7 C4 -2.8617 -2.2409 -0.6116 C.2 1 UNK1 0.0254 8 C5 -3.1059 -3.3713 -1.3136 C.2 1 UNK1 -0.0440 9 C6 -2.0142 -3.9912 -2.1473 C.3 1 UNK1 -0.0395 10 C7 -4.4297 -3.9920 -1.2634 C.2 1 UNK1 -0.0625 11 C8 -4.6705 -5.1070 -1.9558 C.2 1 UNK1 -0.0835 12 C9 -6.0342 -5.7464 -1.9042 C.3 1 UNK1 -0.0319 13 C10 -6.5753 -5.9093 -3.3260 C.3 1 UNK1 -0.0404 14 C11 -5.6950 -6.8951 -4.0968 C.3 1 UNK1 -0.0621 15 C12 -8.0083 -6.4424 -3.2683 C.3 1 UNK1 -0.0501 16 C13 -8.5928 -6.4876 -4.6815 C.3 1 UNK1 -0.0502 17 C14 -10.0258 -7.0207 -4.6239 C.3 1 UNK1 -0.0243 18 C15 -10.6104 -7.0658 -6.0371 C.3 1 UNK1 0.0636 19 C16 -12.0817 -7.4797 -5.9674 C.3 1 UNK1 -0.0361 20 C17 -10.4998 -5.6815 -6.6792 C.3 1 UNK1 -0.0361 21 O2 -9.8854 -8.0144 -6.8224 O.3 1 UNK1 -0.3771 22 C18 -10.3538 -8.1347 -8.1671 C.3 1 UNK1 0.0371 23 H 1.0675 1.7974 0.1155 H 1 UNK1 0.0265 24 H1 -0.4749 1.8270 0.9360 H 1 UNK1 0.0265 25 H2 -0.4144 1.8065 -0.8101 H 1 UNK1 0.0265 26 H3 0.5641 -0.4495 -0.7497 H 1 UNK1 0.0728 27 H4 0.1758 -0.2072 2.2325 H 1 UNK1 0.0265 28 H5 1.7181 -0.2369 1.4120 H 1 UNK1 0.0265 29 H6 0.6911 -1.6504 1.3931 H 1 UNK1 0.0265 30 H7 -3.6350 -1.7543 -0.1318 H 1 UNK1 0.0691 31 H8 -1.1237 -3.4041 -2.0624 H 1 UNK1 0.0278 32 H9 -2.3229 -4.0249 -3.1712 H 1 UNK1 0.0278 33 H10 -1.8209 -4.9847 -1.8002 H 1 UNK1 0.0278 34 H11 -5.1773 -3.5675 -0.6925 H 1 UNK1 0.0617 35 H12 -3.9229 -5.5315 -2.5266 H 1 UNK1 0.0572 36 H13 -6.6979 -5.1260 -1.3389 H 1 UNK1 0.0310 37 H14 -5.9604 -6.7069 -1.4385 H 1 UNK1 0.0310 38 H15 -6.5672 -4.9610 -3.8216 H 1 UNK1 0.0301 39 H16 -5.7031 -7.8434 -3.6012 H 1 UNK1 0.0233 40 H17 -4.6929 -6.5222 -4.1371 H 1 UNK1 0.0233 41 H18 -6.0734 -7.0091 -5.0911 H 1 UNK1 0.0233 42 H19 -8.6042 -5.7980 -2.6563 H 1 UNK1 0.0268 43 H20 -8.0057 -7.4279 -2.8516 H 1 UNK1 0.0268 44 H21 -7.9969 -7.1320 -5.2935 H 1 UNK1 0.0266 45 H22 -8.5954 -5.5020 -5.0981 H 1 UNK1 0.0266 46 H23 -10.6217 -6.3764 -4.0118 H 1 UNK1 0.0293 47 H24 -10.0232 -8.0063 -4.2074 H 1 UNK1 0.0293 48 H25 -12.6245 -6.7694 -5.3794 H 1 UNK1 0.0257 49 H26 -12.1590 -8.4478 -5.5183 H 1 UNK1 0.0257 50 H27 -12.4905 -7.5113 -6.9557 H 1 UNK1 0.0257 51 H28 -11.0426 -4.9712 -6.0912 H 1 UNK1 0.0257 52 H29 -10.9086 -5.7131 -7.6675 H 1 UNK1 0.0257 53 H30 -9.4708 -5.3921 -6.7279 H 1 UNK1 0.0257 54 H31 -9.7633 -8.8599 -8.6869 H 1 UNK1 0.0524 55 H32 -10.2713 -7.1883 -8.6595 H 1 UNK1 0.0524 56 H33 -11.3775 -8.4459 -8.1617 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 18 21 1 21 21 22 1 22 1 23 1 23 1 24 1 24 1 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 3 29 1 29 7 30 1 30 9 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 11 35 1 35 12 36 1 36 12 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 19 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 20 52 1 52 20 53 1 53 22 54 1 54 22 55 1 55 22 56 1 @MOLECULE FDBD01990 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2638 -0.7698 1.5088 C.3 1 UNK1 -0.0245 2 C1 1.8747 -2.1594 1.3172 C.3 1 UNK1 0.1328 3 C2 2.3104 -2.3285 -0.1396 C.3 1 UNK1 0.1261 4 O 3.1926 -1.2636 -0.4997 O.3 1 UNK1 -0.4883 5 C3 3.6752 -1.2648 -1.7709 C.ar 1 UNK1 0.1209 6 C4 3.3017 -2.2675 -2.6535 C.ar 1 UNK1 -0.0165 7 C5 3.7918 -2.2689 -3.9448 C.ar 1 UNK1 -0.0159 8 C6 4.6577 -1.2673 -4.3591 C.ar 1 UNK1 0.1287 9 C7 5.0312 -0.2645 -3.4762 C.ar 1 UNK1 -0.0159 10 C8 4.5365 -0.2602 -2.1867 C.ar 1 UNK1 -0.0165 11 O1 5.1406 -1.2688 -5.6300 O.3 1 UNK1 -0.4560 12 C9 4.6659 -2.2061 -6.4917 C.ar 1 UNK1 0.1284 13 C10 3.5321 -1.9445 -7.2476 C.ar 1 UNK1 -0.0193 14 C11 3.0519 -2.8990 -8.1232 C.ar 1 UNK1 -0.0583 15 C12 3.6998 -4.1143 -8.2464 C.ar 1 UNK1 -0.0615 16 C13 4.8296 -4.3776 -7.4940 C.ar 1 UNK1 -0.0583 17 C14 5.3175 -3.4243 -6.6215 C.ar 1 UNK1 -0.0193 18 O2 3.0097 -2.3030 2.1735 O.3 1 UNK1 -0.4699 19 C15 2.7849 -2.7992 3.4161 C.ar 1 UNK1 0.2150 20 C16 3.8478 -2.9566 4.2967 C.ar 1 UNK1 -0.0000 21 C17 3.6051 -3.4633 5.5613 C.ar 1 UNK1 -0.0553 22 C18 2.3011 -3.7963 5.9020 C.ar 1 UNK1 -0.0434 23 C19 1.2934 -3.6134 4.9764 C.ar 1 UNK1 0.0314 24 N 1.5553 -3.1233 3.7794 N.ar 1 UNK1 -0.2213 25 H 0.4140 -0.6623 0.8676 H 1 UNK1 0.0266 26 H1 1.9911 -0.0238 1.2651 H 1 UNK1 0.0266 27 H2 0.9591 -0.6515 2.5277 H 1 UNK1 0.0266 28 H3 1.1474 -2.9054 1.5609 H 1 UNK1 0.0765 29 H4 1.4491 -2.3081 -0.7741 H 1 UNK1 0.0734 30 H5 2.8159 -3.2646 -0.2543 H 1 UNK1 0.0734 31 H6 2.6576 -3.0126 -2.3453 H 1 UNK1 0.0655 32 H7 3.5139 -3.0150 -4.6014 H 1 UNK1 0.0655 33 H8 5.6787 0.4783 -3.7829 H 1 UNK1 0.0655 34 H9 4.8077 0.4905 -1.5325 H 1 UNK1 0.0655 35 H10 3.0480 -1.0377 -7.1558 H 1 UNK1 0.0654 36 H11 2.2089 -2.7048 -8.6859 H 1 UNK1 0.0619 37 H12 3.3395 -4.8261 -8.9011 H 1 UNK1 0.0618 38 H13 5.3088 -5.2871 -7.5844 H 1 UNK1 0.0619 39 H14 6.1659 -3.6179 -6.0667 H 1 UNK1 0.0654 40 H15 4.8056 -2.6991 4.0115 H 1 UNK1 0.0671 41 H16 4.3758 -3.5907 6.2357 H 1 UNK1 0.0620 42 H17 2.0874 -4.1765 6.8373 H 1 UNK1 0.0633 43 H18 0.3230 -3.8631 5.2236 H 1 UNK1 0.0831 @BOND 1 1 2 1 2 2 3 1 3 2 18 1 4 3 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 18 19 1 21 19 24 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @MOLECULE FDBD01991 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1472 1.5121 -0.0392 C.3 1 UNK1 -0.0558 2 C1 -0.1230 -0.0176 -0.0536 C.3 1 UNK1 -0.0016 3 S 0.7978 -0.5928 -1.5019 S.3 1 UNK1 -0.0839 4 C2 0.6704 -2.3353 -1.2732 C.2 1 UNK1 0.2128 5 O 0.0682 -2.7809 -0.3132 O.2 1 UNK1 -0.2804 6 C3 1.2880 -3.2464 -2.2365 C.2 1 UNK1 -0.0053 7 C4 1.2970 -4.5768 -1.9985 C.2 1 UNK1 -0.0466 8 C5 0.8147 -5.1085 -0.6735 C.3 1 UNK1 -0.0396 9 C6 1.7750 -5.5011 -3.0276 C.2 1 UNK1 -0.0626 10 C7 1.7838 -6.8142 -2.7928 C.2 1 UNK1 -0.0835 11 C8 2.2761 -7.7659 -3.8524 C.3 1 UNK1 -0.0319 12 C9 3.3891 -8.6419 -3.2739 C.3 1 UNK1 -0.0404 13 C10 2.8163 -9.5296 -2.1672 C.3 1 UNK1 -0.0621 14 C11 3.9739 -9.5209 -4.3813 C.3 1 UNK1 -0.0501 15 C12 5.1676 -10.3053 -3.8329 C.3 1 UNK1 -0.0502 16 C13 5.7525 -11.1843 -4.9403 C.3 1 UNK1 -0.0243 17 C14 6.9462 -11.9686 -4.3919 C.3 1 UNK1 0.0636 18 C15 7.6072 -12.7517 -5.5280 C.3 1 UNK1 -0.0361 19 C16 7.9600 -10.9964 -3.7854 C.3 1 UNK1 -0.0361 20 O1 6.4969 -12.8778 -3.3852 O.3 1 UNK1 -0.3771 21 C17 7.5396 -13.6637 -2.8046 C.3 1 UNK1 0.0371 22 H -0.6915 1.8522 0.8169 H 1 UNK1 0.0238 23 H1 -0.6220 1.8697 -0.9289 H 1 UNK1 0.0238 24 H2 0.8550 1.8843 0.0044 H 1 UNK1 0.0238 25 H3 -1.1252 -0.3898 -0.0972 H 1 UNK1 0.0378 26 H4 0.3518 -0.3752 0.8361 H 1 UNK1 0.0378 27 H5 1.7169 -2.8734 -3.0979 H 1 UNK1 0.0664 28 H6 0.5065 -4.2932 -0.0529 H 1 UNK1 0.0278 29 H7 1.6080 -5.6422 -0.1933 H 1 UNK1 0.0278 30 H8 -0.0129 -5.7676 -0.8336 H 1 UNK1 0.0278 31 H9 2.1053 -5.1370 -3.9350 H 1 UNK1 0.0617 32 H10 1.4534 -7.1783 -1.8854 H 1 UNK1 0.0572 33 H11 2.6560 -7.2090 -4.6833 H 1 UNK1 0.0310 34 H12 1.4673 -8.3859 -4.1785 H 1 UNK1 0.0310 35 H13 4.1591 -8.0190 -2.8689 H 1 UNK1 0.0301 36 H14 2.0463 -10.1525 -2.5723 H 1 UNK1 0.0233 37 H15 2.4073 -8.9149 -1.3928 H 1 UNK1 0.0233 38 H16 3.5947 -10.1422 -1.7626 H 1 UNK1 0.0233 39 H17 4.2956 -8.9038 -5.1940 H 1 UNK1 0.0268 40 H18 3.2263 -10.2042 -4.7265 H 1 UNK1 0.0268 41 H19 4.8458 -10.9225 -3.0202 H 1 UNK1 0.0266 42 H20 5.9151 -9.6220 -3.4877 H 1 UNK1 0.0266 43 H21 6.0742 -10.5672 -5.7530 H 1 UNK1 0.0293 44 H22 5.0050 -11.8676 -5.2855 H 1 UNK1 0.0293 45 H23 7.9436 -12.0709 -6.2818 H 1 UNK1 0.0257 46 H24 6.8982 -13.4316 -5.9522 H 1 UNK1 0.0257 47 H25 8.4420 -13.3002 -5.1445 H 1 UNK1 0.0257 48 H26 8.2964 -10.3156 -4.5392 H 1 UNK1 0.0257 49 H27 8.7949 -11.5449 -3.4019 H 1 UNK1 0.0257 50 H28 7.4978 -10.4487 -2.9909 H 1 UNK1 0.0257 51 H29 7.1249 -14.3154 -2.0642 H 1 UNK1 0.0524 52 H30 8.2606 -13.0183 -2.3480 H 1 UNK1 0.0524 53 H31 8.0140 -14.2458 -3.5668 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 2 7 7 8 1 8 7 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 17 19 1 19 17 20 1 20 20 21 1 21 1 22 1 22 1 23 1 23 1 24 1 24 2 25 1 25 2 26 1 26 6 27 1 27 8 28 1 28 8 29 1 29 8 30 1 30 9 31 1 31 10 32 1 32 11 33 1 33 11 34 1 34 12 35 1 35 13 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 18 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 19 49 1 49 19 50 1 50 21 51 1 51 21 52 1 52 21 53 1 @MOLECULE FDBD01992 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5001 1.7702 -0.3299 C.3 1 UNK1 -0.0616 2 C1 0.3617 0.2584 -0.1399 C.3 1 UNK1 -0.0346 3 C2 0.9770 -0.4542 -1.3166 C.2 1 UNK1 -0.0736 4 C3 2.2171 -0.8718 -1.2541 C.2 1 UNK1 -0.0845 5 C4 3.0743 -0.5126 -0.0679 C.3 1 UNK1 -0.0308 6 C5 3.5203 -1.7909 0.6448 C.3 1 UNK1 -0.0281 7 C6 4.3775 -1.4317 1.8310 C.2 1 UNK1 -0.0656 8 C7 3.8308 -1.3274 3.0399 C.2 1 UNK1 0.0215 9 C8 4.6321 -0.8343 4.1687 C.2 1 UNK1 0.3316 10 O 5.7573 -0.4163 3.9783 O.2 1 UNK1 -0.2456 11 O1 4.1191 -0.8456 5.4152 O.3 1 UNK1 -0.4649 12 C9 4.9671 -0.3435 6.4815 C.3 1 UNK1 0.0820 13 C10 5.8539 -1.1906 1.6484 C.3 1 UNK1 -0.0433 14 C11 0.1657 -0.6865 -2.5652 C.3 1 UNK1 -0.0293 15 C12 -0.6577 -1.9664 -2.4077 C.3 1 UNK1 -0.0202 16 C13 -1.4813 -2.2021 -3.6753 C.3 1 UNK1 0.0884 17 C14 -2.4437 -3.3915 -3.6893 C.3 1 UNK1 0.0930 18 C15 -3.7497 -3.2427 -4.4723 C.3 1 UNK1 -0.0334 19 C16 -2.5178 -4.2634 -2.4342 C.3 1 UNK1 -0.0244 20 C17 -3.5312 -5.3884 -2.6538 C.3 1 UNK1 -0.0626 21 O2 -1.2190 -3.3875 -4.4290 O.3 1 UNK1 -0.3650 22 H 0.0632 2.2761 0.5056 H 1 UNK1 0.0233 23 H1 -0.0024 2.0643 -1.2276 H 1 UNK1 0.0233 24 H2 1.5363 2.0274 -0.4006 H 1 UNK1 0.0233 25 H3 -0.6745 0.0012 -0.0692 H 1 UNK1 0.0307 26 H4 0.8643 -0.0357 0.7578 H 1 UNK1 0.0307 27 H5 2.6070 -1.4468 -2.0172 H 1 UNK1 0.0572 28 H6 2.5104 0.0948 0.6088 H 1 UNK1 0.0310 29 H7 3.9350 0.0290 -0.4008 H 1 UNK1 0.0310 30 H8 4.0842 -2.3983 -0.0319 H 1 UNK1 0.0313 31 H9 2.6596 -2.3325 0.9777 H 1 UNK1 0.0313 32 H10 2.8441 -1.5928 3.1846 H 1 UNK1 0.0688 33 H11 4.4444 -0.4074 7.4129 H 1 UNK1 0.0661 34 H12 5.2213 0.6770 6.2844 H 1 UNK1 0.0661 35 H13 5.8605 -0.9301 6.5329 H 1 UNK1 0.0661 36 H14 6.1113 -1.3180 0.6177 H 1 UNK1 0.0274 37 H15 6.4055 -1.8888 2.2427 H 1 UNK1 0.0274 38 H16 6.0931 -0.1938 1.9552 H 1 UNK1 0.0274 39 H17 0.8226 -0.7859 -3.4040 H 1 UNK1 0.0311 40 H18 -0.4914 0.1431 -2.7231 H 1 UNK1 0.0311 41 H19 -1.3146 -1.8670 -1.5689 H 1 UNK1 0.0294 42 H20 -0.0007 -2.7960 -2.2498 H 1 UNK1 0.0294 43 H21 -1.5482 -1.1551 -3.8857 H 1 UNK1 0.0625 44 H22 -4.5767 -3.2628 -3.7937 H 1 UNK1 0.0258 45 H23 -3.8411 -4.0488 -5.1700 H 1 UNK1 0.0258 46 H24 -3.7446 -2.3124 -5.0009 H 1 UNK1 0.0258 47 H25 -2.8241 -3.6649 -1.6018 H 1 UNK1 0.0291 48 H26 -1.5546 -4.6848 -2.2353 H 1 UNK1 0.0291 49 H27 -4.4944 -4.9670 -2.8527 H 1 UNK1 0.0231 50 H28 -3.5830 -5.9981 -1.7761 H 1 UNK1 0.0231 51 H29 -3.2249 -5.9869 -3.4862 H 1 UNK1 0.0231 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 14 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 13 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 1 14 14 15 1 15 15 16 1 16 16 21 1 17 16 17 1 18 17 18 1 19 17 19 1 20 17 21 1 21 19 20 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 8 32 1 33 12 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 18 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 @MOLECULE FDBD01993 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9721 -0.1904 -2.4854 C.3 1 UNK1 -0.0626 2 C1 0.9209 -1.5118 -1.7158 C.3 1 UNK1 -0.0244 3 C2 -0.5176 -1.7898 -1.2749 C.3 1 UNK1 0.0930 4 C3 -1.6086 -1.3489 -2.2527 C.3 1 UNK1 -0.0334 5 C4 -0.7761 -3.0411 -0.4334 C.3 1 UNK1 0.0884 6 C5 0.4212 -3.9301 -0.0912 C.3 1 UNK1 -0.0202 7 C6 -0.0658 -5.1816 0.6419 C.3 1 UNK1 -0.0296 8 C7 1.1136 -6.0572 0.9789 C.2 1 UNK1 -0.0764 9 C8 1.6799 -5.9684 2.1569 C.2 1 UNK1 -0.0847 10 C9 2.9411 -6.7406 2.4467 C.3 1 UNK1 -0.0308 11 C10 4.0099 -5.7878 2.9860 C.3 1 UNK1 -0.0281 12 C11 5.2711 -6.5600 3.2759 C.2 1 UNK1 -0.0656 13 C12 6.2386 -6.6208 2.3640 C.2 1 UNK1 0.0215 14 C13 7.3860 -7.5158 2.5687 C.2 1 UNK1 0.3316 15 O 7.3993 -8.2805 3.5132 O.2 1 UNK1 -0.2456 16 O1 8.4237 -7.4886 1.7088 O.3 1 UNK1 -0.4649 17 C14 9.5227 -8.4002 1.9728 C.3 1 UNK1 0.0820 18 C15 5.4369 -7.2634 4.5983 C.3 1 UNK1 -0.0433 19 C16 1.6415 -7.0349 -0.0391 C.3 1 UNK1 -0.0438 20 O2 -0.8100 -1.7251 0.1224 O.3 1 UNK1 -0.3650 21 H 1.9781 0.0040 -2.7937 H 1 UNK1 0.0231 22 H1 0.6329 0.6037 -1.8535 H 1 UNK1 0.0231 23 H2 0.3411 -0.2548 -3.3471 H 1 UNK1 0.0231 24 H3 1.5519 -1.4474 -0.8541 H 1 UNK1 0.0291 25 H4 1.2601 -2.3059 -2.3476 H 1 UNK1 0.0291 26 H5 -1.2906 -0.4666 -2.7678 H 1 UNK1 0.0258 27 H6 -2.5089 -1.1417 -1.7128 H 1 UNK1 0.0258 28 H7 -1.7893 -2.1300 -2.9613 H 1 UNK1 0.0258 29 H8 -1.4446 -3.8753 -0.4785 H 1 UNK1 0.0625 30 H9 1.0986 -3.3899 0.5366 H 1 UNK1 0.0294 31 H10 0.9217 -4.2168 -0.9924 H 1 UNK1 0.0294 32 H11 -0.7432 -5.7218 0.0141 H 1 UNK1 0.0311 33 H12 -0.5663 -4.8950 1.5431 H 1 UNK1 0.0311 34 H13 1.2623 -5.3696 2.8864 H 1 UNK1 0.0572 35 H14 3.2935 -7.1990 1.5464 H 1 UNK1 0.0310 36 H15 2.7368 -7.4968 3.1756 H 1 UNK1 0.0310 37 H16 3.6575 -5.3293 3.8863 H 1 UNK1 0.0313 38 H17 4.2142 -5.0317 2.2570 H 1 UNK1 0.0313 39 H18 6.1830 -6.0394 1.5132 H 1 UNK1 0.0688 40 H19 10.2752 -8.2786 1.2219 H 1 UNK1 0.0661 41 H20 9.1623 -9.4075 1.9566 H 1 UNK1 0.0661 42 H21 9.9404 -8.1862 2.9344 H 1 UNK1 0.0661 43 H22 4.5653 -7.1048 5.1984 H 1 UNK1 0.0274 44 H23 6.2946 -6.8728 5.1050 H 1 UNK1 0.0274 45 H24 5.5685 -8.3119 4.4305 H 1 UNK1 0.0274 46 H25 1.0589 -6.9674 -0.9340 H 1 UNK1 0.0274 47 H26 1.5779 -8.0281 0.3538 H 1 UNK1 0.0274 48 H27 2.6626 -6.8034 -0.2599 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 20 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 20 1 8 6 7 1 9 7 8 1 10 8 9 2 11 8 19 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 2 16 12 18 1 17 13 14 1 18 14 15 2 19 14 16 1 20 16 17 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 4 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 11 37 1 38 11 38 1 39 13 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 @MOLECULE FDBD01994 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6381 1.3211 0.2280 C.3 1 UNK1 -0.0438 2 C1 0.2516 -0.1347 0.1814 C.2 1 UNK1 -0.0764 3 C2 0.0348 -0.7908 1.2944 C.2 1 UNK1 -0.0847 4 C3 0.2792 -0.1225 2.6228 C.3 1 UNK1 -0.0308 5 C4 -0.9927 -0.1923 3.4704 C.3 1 UNK1 -0.0281 6 C5 -0.7483 0.4761 4.7988 C.2 1 UNK1 -0.0656 7 C6 -1.0829 1.7523 4.9732 C.2 1 UNK1 0.0215 8 C7 -0.6975 2.4509 6.2072 C.2 1 UNK1 0.3316 9 O 0.0141 1.8972 7.0221 O.2 1 UNK1 -0.2456 10 O1 -1.1332 3.7060 6.4353 O.3 1 UNK1 -0.4649 11 C8 -0.7130 4.3345 7.6749 C.3 1 UNK1 0.0820 12 C9 -0.1251 -0.3008 5.9298 C.3 1 UNK1 -0.0433 13 C10 0.1144 -0.8359 -1.1455 C.3 1 UNK1 -0.0296 14 C11 -1.2890 -0.5966 -1.7060 C.3 1 UNK1 -0.0202 15 C12 -1.4283 -1.3084 -3.0532 C.3 1 UNK1 0.0881 16 C13 -2.7360 -1.1233 -3.8255 C.3 1 UNK1 0.0904 17 C14 -3.8154 -0.2389 -3.1981 C.3 1 UNK1 -0.0336 18 C15 -2.6643 -1.1002 -5.3536 C.3 1 UNK1 -0.0336 19 O2 -2.4051 -2.3460 -3.1602 O.3 1 UNK1 -0.3653 20 H 0.6862 1.6449 1.2467 H 1 UNK1 0.0274 21 H1 -0.0923 1.9010 -0.2965 H 1 UNK1 0.0274 22 H2 1.5948 1.4511 -0.2331 H 1 UNK1 0.0274 23 H3 -0.3033 -1.7653 1.2615 H 1 UNK1 0.0572 24 H4 0.5458 0.9014 2.4633 H 1 UNK1 0.0310 25 H5 1.0756 -0.6231 3.1328 H 1 UNK1 0.0310 26 H6 -1.2592 -1.2162 3.6300 H 1 UNK1 0.0313 27 H7 -1.7891 0.3082 2.9604 H 1 UNK1 0.0313 28 H8 -1.6130 2.2513 4.2418 H 1 UNK1 0.0688 29 H9 -1.1245 5.3206 7.7322 H 1 UNK1 0.0661 30 H10 0.3551 4.3916 7.7016 H 1 UNK1 0.0661 31 H11 -1.0600 3.7545 8.5044 H 1 UNK1 0.0661 32 H12 0.0744 -1.3015 5.6077 H 1 UNK1 0.0274 33 H13 -0.7978 -0.3213 6.7616 H 1 UNK1 0.0274 34 H14 0.7906 0.1688 6.2231 H 1 UNK1 0.0274 35 H15 0.2709 -1.8859 -1.0119 H 1 UNK1 0.0311 36 H16 0.8420 -0.4511 -1.8292 H 1 UNK1 0.0311 37 H17 -1.4455 0.4534 -1.8395 H 1 UNK1 0.0294 38 H18 -2.0165 -0.9815 -1.0223 H 1 UNK1 0.0294 39 H19 -0.3854 -1.2076 -3.2700 H 1 UNK1 0.0625 40 H20 -3.9555 0.6344 -3.8003 H 1 UNK1 0.0258 41 H21 -3.5112 0.0514 -2.2142 H 1 UNK1 0.0258 42 H22 -4.7344 -0.7840 -3.1410 H 1 UNK1 0.0258 43 H23 -2.9363 -0.1282 -5.7088 H 1 UNK1 0.0258 44 H24 -3.3393 -1.8278 -5.7534 H 1 UNK1 0.0258 45 H25 -1.6671 -1.3284 -5.6674 H 1 UNK1 0.0258 @BOND 1 1 2 1 2 2 3 2 3 2 13 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 12 1 9 7 8 1 10 8 9 2 11 8 10 1 12 10 11 1 13 13 14 1 14 14 15 1 15 15 19 1 16 15 16 1 17 16 17 1 18 16 18 1 19 16 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 7 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 @MOLECULE FDBD01995 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8615 1.2213 -0.4040 C.3 1 UNK1 -0.0397 2 C1 -0.1930 -0.1207 -0.2520 C.ar 1 UNK1 -0.0495 3 C2 0.5533 -0.6421 -1.2938 C.ar 1 UNK1 -0.0559 4 C3 1.1706 -1.8734 -1.1623 C.ar 1 UNK1 -0.0495 5 C4 1.9815 -2.4335 -2.3023 C.3 1 UNK1 -0.0397 6 C5 1.0458 -2.5892 0.0104 C.ar 1 UNK1 -0.0466 7 C6 0.2944 -2.0689 1.0653 C.ar 1 UNK1 0.0389 8 C7 -0.3218 -0.8241 0.9278 C.ar 1 UNK1 -0.0466 9 C8 0.1559 -2.8308 2.3248 C.2 1 UNK1 0.2632 10 O 0.0771 -4.0434 2.2960 O.2 1 UNK1 -0.2684 11 N 0.1171 -2.1808 3.5048 N.am 1 UNK1 -0.2108 12 C9 -0.1360 -2.9232 4.7421 C.3 1 UNK1 0.0482 13 C10 0.9555 -3.9775 4.9366 C.3 1 UNK1 -0.0423 14 C11 -0.1283 -1.9563 5.9278 C.3 1 UNK1 -0.0423 15 C12 -1.4998 -3.6113 4.6541 C.3 1 UNK1 -0.0423 16 N1 0.3188 -0.7950 3.5482 N.am 1 UNK1 -0.2270 17 C13 -0.7221 0.0307 3.7747 C.2 1 UNK1 0.2606 18 O1 -1.8361 -0.4270 3.9414 O.2 1 UNK1 -0.2686 19 C14 -0.5096 1.4906 3.8204 C.ar 1 UNK1 0.0415 20 C15 0.7411 2.0284 3.5045 C.ar 1 UNK1 -0.0459 21 C16 0.9314 3.3894 3.5508 C.ar 1 UNK1 -0.0189 22 C17 -0.1162 4.2368 3.9101 C.ar 1 UNK1 0.1239 23 C18 -1.3591 3.7066 4.2220 C.ar 1 UNK1 -0.0020 24 C19 -2.5163 4.5928 4.6084 C.3 1 UNK1 -0.0209 25 C20 -1.9952 5.9734 5.0150 C.3 1 UNK1 -0.0145 26 C21 -1.0072 6.4501 3.9427 C.3 1 UNK1 0.0899 27 O2 0.1196 5.5727 3.9468 O.3 1 UNK1 -0.4917 28 C22 -1.5582 2.3411 4.1737 C.ar 1 UNK1 -0.0317 29 C23 -2.9087 1.7664 4.5158 C.3 1 UNK1 -0.0386 30 H -1.3900 1.4604 0.4951 H 1 UNK1 0.0278 31 H1 -1.5489 1.1866 -1.2233 H 1 UNK1 0.0278 32 H2 -0.1203 1.9698 -0.5918 H 1 UNK1 0.0278 33 H3 0.6500 -0.1103 -2.1729 H 1 UNK1 0.0623 34 H4 1.9662 -1.7463 -3.1223 H 1 UNK1 0.0278 35 H5 1.5628 -3.3681 -2.6124 H 1 UNK1 0.0278 36 H6 2.9912 -2.5838 -1.9817 H 1 UNK1 0.0278 37 H7 1.5070 -3.5073 0.1075 H 1 UNK1 0.0628 38 H8 -0.8725 -0.4308 1.7069 H 1 UNK1 0.0628 39 H9 1.9092 -3.4963 4.9981 H 1 UNK1 0.0251 40 H10 0.9500 -4.6537 4.1074 H 1 UNK1 0.0251 41 H11 0.7706 -4.5198 5.8403 H 1 UNK1 0.0251 42 H12 0.8254 -1.4751 5.9894 H 1 UNK1 0.0251 43 H13 -0.3132 -2.4986 6.8315 H 1 UNK1 0.0251 44 H14 -0.8917 -1.2190 5.7918 H 1 UNK1 0.0251 45 H15 -1.5053 -4.2875 3.8249 H 1 UNK1 0.0251 46 H16 -2.2632 -2.8740 4.5181 H 1 UNK1 0.0251 47 H17 -1.6847 -4.1536 5.5578 H 1 UNK1 0.0251 48 H18 1.2208 -0.4244 3.4133 H 1 UNK1 0.1734 49 H19 1.5196 1.4058 3.2373 H 1 UNK1 0.0626 50 H20 1.8552 3.7862 3.3182 H 1 UNK1 0.0654 51 H21 -3.0410 4.1541 5.4313 H 1 UNK1 0.0315 52 H22 -3.1782 4.6954 3.7740 H 1 UNK1 0.0315 53 H23 -1.4992 5.9088 5.9609 H 1 UNK1 0.0301 54 H24 -2.8081 6.6639 5.1004 H 1 UNK1 0.0301 55 H25 -0.6892 7.4479 4.1622 H 1 UNK1 0.0696 56 H26 -1.4761 6.4423 2.9809 H 1 UNK1 0.0696 57 H27 -2.8764 0.7008 4.4244 H 1 UNK1 0.0278 58 H28 -3.6439 2.1598 3.8453 H 1 UNK1 0.0278 59 H29 -3.1646 2.0306 5.5206 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 11 16 1 14 12 13 1 15 12 14 1 16 12 15 1 17 16 17 am 18 17 18 2 19 17 19 1 20 19 28 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 27 1 25 22 23 ar 26 23 24 1 27 23 28 ar 28 24 25 1 29 25 26 1 30 26 27 1 31 28 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 6 37 1 40 8 38 1 41 13 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 20 49 1 52 21 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 29 57 1 60 29 58 1 61 29 59 1 @MOLECULE FDBD01996 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6101 1.1194 -0.0728 C.3 1 UNK1 -0.0397 2 C1 -0.3958 -0.3702 0.0065 C.ar 1 UNK1 -0.0495 3 C2 -0.4576 -1.1386 -1.1425 C.ar 1 UNK1 -0.0559 4 C3 -0.2620 -2.5068 -1.0785 C.ar 1 UNK1 -0.0495 5 C4 -0.3306 -3.3356 -2.3353 C.3 1 UNK1 -0.0397 6 C5 -0.0039 -3.1139 0.1330 C.ar 1 UNK1 -0.0466 7 C6 0.0598 -2.3446 1.2961 C.ar 1 UNK1 0.0391 8 C7 -0.1329 -0.9638 1.2237 C.ar 1 UNK1 -0.0466 9 C8 0.3360 -2.9882 2.5977 C.2 1 UNK1 0.2664 10 O 0.3510 -4.2012 2.6852 O.2 1 UNK1 -0.2682 11 N 0.5712 -2.2310 3.6875 N.am 1 UNK1 -0.1805 12 C9 0.7048 -2.8619 5.0029 C.3 1 UNK1 0.0521 13 C10 1.9440 -3.7593 5.0146 C.3 1 UNK1 -0.0421 14 C11 0.8484 -1.7801 6.0752 C.3 1 UNK1 -0.0421 15 C12 -0.5384 -3.7054 5.2926 C.3 1 UNK1 -0.0421 16 N1 0.6879 -0.8405 3.5624 N.2 1 UNK1 -0.1384 17 C13 1.8396 -0.2642 3.7527 C.2 1 UNK1 0.2357 18 C14 1.9379 1.2103 3.7474 C.ar 1 UNK1 0.0440 19 C15 1.1457 1.9657 4.6144 C.ar 1 UNK1 -0.0487 20 C16 1.2464 3.3424 4.6060 C.ar 1 UNK1 -0.0543 21 C17 2.1242 3.9680 3.7456 C.ar 1 UNK1 -0.0019 22 C18 2.4615 5.4307 3.5266 C.3 1 UNK1 0.0127 23 C19 3.7869 5.3384 2.7343 C.3 1 UNK1 0.1015 24 C20 4.9885 5.3946 3.6797 C.3 1 UNK1 -0.0275 25 O1 3.6932 4.0488 2.1059 O.3 1 UNK1 -0.4882 26 C21 2.9148 3.2331 2.8694 C.ar 1 UNK1 0.1278 27 C22 2.8249 1.8458 2.8814 C.ar 1 UNK1 0.0037 28 C23 3.6850 1.0283 1.9525 C.3 1 UNK1 -0.0355 29 O2 2.9498 -1.0175 3.9560 O.2 1 UNK1 -0.4911 30 H -0.5263 1.5444 0.9056 H 1 UNK1 0.0278 31 H1 -1.5850 1.3191 -0.4660 H 1 UNK1 0.0278 32 H2 0.1288 1.5524 -0.7143 H 1 UNK1 0.0278 33 H3 -0.6504 -0.6892 -2.0513 H 1 UNK1 0.0623 34 H4 -0.5382 -2.7001 -3.1707 H 1 UNK1 0.0278 35 H5 -1.1080 -4.0646 -2.2398 H 1 UNK1 0.0278 36 H6 0.6057 -3.8306 -2.4877 H 1 UNK1 0.0278 37 H7 0.1418 -4.1345 0.1794 H 1 UNK1 0.0628 38 H8 -0.0788 -0.3885 2.0788 H 1 UNK1 0.0628 39 H9 2.8134 -3.1695 4.8120 H 1 UNK1 0.0251 40 H10 1.8436 -4.5159 4.2646 H 1 UNK1 0.0251 41 H11 2.0416 -4.2202 5.9753 H 1 UNK1 0.0251 42 H12 1.7178 -1.1902 5.8726 H 1 UNK1 0.0251 43 H13 0.9460 -2.2409 7.0359 H 1 UNK1 0.0251 44 H14 -0.0182 -1.1526 6.0670 H 1 UNK1 0.0251 45 H15 -0.6388 -4.4620 4.5426 H 1 UNK1 0.0251 46 H16 -1.4050 -3.0779 5.2844 H 1 UNK1 0.0251 47 H17 -0.4408 -4.1663 6.2533 H 1 UNK1 0.0251 48 H18 0.4886 1.4974 5.2578 H 1 UNK1 0.0625 49 H19 0.6633 3.9050 5.2452 H 1 UNK1 0.0622 50 H20 2.5990 5.9417 4.4566 H 1 UNK1 0.0350 51 H21 1.6942 5.9802 3.0224 H 1 UNK1 0.0350 52 H22 3.9238 6.1408 2.0398 H 1 UNK1 0.0733 53 H23 4.9096 4.6108 4.4038 H 1 UNK1 0.0265 54 H24 5.0057 6.3409 4.1788 H 1 UNK1 0.0265 55 H25 5.8906 5.2714 3.1176 H 1 UNK1 0.0265 56 H26 3.4817 -0.0117 2.1009 H 1 UNK1 0.0279 57 H27 4.7169 1.2228 2.1581 H 1 UNK1 0.0279 58 H28 3.4672 1.2933 0.9390 H 1 UNK1 0.0279 59 H29 2.8875 -1.9524 3.9594 H 1 UNK1 0.2938 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 11 16 1 14 12 13 1 15 12 14 1 16 12 15 1 17 16 17 2 18 17 18 1 19 17 29 1 20 18 27 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 26 ar 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 29 25 26 1 30 26 27 ar 31 27 28 1 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 6 37 1 40 8 38 1 41 13 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 15 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 24 55 1 58 28 56 1 59 28 57 1 60 28 58 1 61 29 59 1 @MOLECULE FDBD01997 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0602 1.4786 0.1340 C.3 1 UNK1 -0.0423 2 C1 -0.0055 -0.0491 0.0690 C.3 1 UNK1 0.0482 3 C2 0.7972 -0.5818 1.2576 C.3 1 UNK1 -0.0423 4 C3 -1.4269 -0.6129 0.1197 C.3 1 UNK1 -0.0423 5 N 0.6393 -0.4619 -1.1801 N.am 1 UNK1 -0.2108 6 C4 1.9044 -0.0792 -1.4439 C.2 1 UNK1 0.2632 7 O 2.4779 0.6841 -0.6916 O.2 1 UNK1 -0.2684 8 C5 2.5947 -0.5880 -2.6482 C.ar 1 UNK1 0.0384 9 C6 1.8550 -1.0151 -3.7522 C.ar 1 UNK1 -0.0496 10 C7 2.5053 -1.4888 -4.8729 C.ar 1 UNK1 -0.0610 11 C8 3.8876 -1.5410 -4.9040 C.ar 1 UNK1 -0.0617 12 C9 4.6267 -1.1192 -3.8131 C.ar 1 UNK1 -0.0610 13 C10 3.9890 -0.6380 -2.6884 C.ar 1 UNK1 -0.0496 14 N1 -0.0592 -1.2543 -2.1004 N.am 1 UNK1 -0.2271 15 C11 -1.0439 -0.7134 -2.8447 C.2 1 UNK1 0.2603 16 O1 -1.3261 0.4622 -2.7176 O.2 1 UNK1 -0.2687 17 C12 -1.7807 -1.5493 -3.8155 C.ar 1 UNK1 0.0382 18 C13 -1.4628 -2.9011 -3.9596 C.ar 1 UNK1 -0.0482 19 C14 -2.1537 -3.6761 -4.8671 C.ar 1 UNK1 -0.0427 20 C15 -3.1611 -3.1158 -5.6351 C.ar 1 UNK1 0.0410 21 C16 -3.4807 -1.7752 -5.4969 C.ar 1 UNK1 -0.0427 22 C17 -2.8013 -0.9917 -4.5880 C.ar 1 UNK1 -0.0482 23 Cl -4.0262 -4.0977 -6.7758 Cl 1 UNK1 -0.0835 24 H -0.5311 1.7801 1.0463 H 1 UNK1 0.0251 25 H1 -0.6216 1.8511 -0.6973 H 1 UNK1 0.0251 26 H2 0.9339 1.8729 0.0985 H 1 UNK1 0.0251 27 H3 0.3263 -0.2803 2.1699 H 1 UNK1 0.0251 28 H4 1.7913 -0.1875 1.2221 H 1 UNK1 0.0251 29 H5 0.8354 -1.6501 1.2121 H 1 UNK1 0.0251 30 H6 -1.8978 -0.3114 1.0320 H 1 UNK1 0.0251 31 H7 -1.3887 -1.6812 0.0741 H 1 UNK1 0.0251 32 H8 -1.9882 -0.2403 -0.7116 H 1 UNK1 0.0251 33 H9 0.8240 -0.9766 -3.7301 H 1 UNK1 0.0625 34 H10 1.9596 -1.8049 -5.6898 H 1 UNK1 0.0618 35 H11 4.3695 -1.8961 -5.7447 H 1 UNK1 0.0618 36 H12 5.6573 -1.1647 -3.8408 H 1 UNK1 0.0618 37 H13 4.5416 -0.3157 -1.8786 H 1 UNK1 0.0625 38 H14 0.1693 -2.2064 -2.2034 H 1 UNK1 0.1734 39 H15 -0.7122 -3.3195 -3.3881 H 1 UNK1 0.0625 40 H16 -1.9197 -4.6755 -4.9743 H 1 UNK1 0.0632 41 H17 -4.2288 -1.3619 -6.0753 H 1 UNK1 0.0632 42 H18 -3.0467 0.0048 -4.4790 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 am 6 5 14 1 7 6 7 2 8 6 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 14 15 am 16 15 16 2 17 15 17 1 18 17 22 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 23 1 24 21 22 ar 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 4 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 18 39 1 41 19 40 1 42 21 41 1 43 22 42 1 @MOLECULE FDBD01998 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8645 1.2259 -0.4052 C.3 1 UNK1 -0.0397 2 C1 -0.1963 -0.1165 -0.2550 C.ar 1 UNK1 -0.0495 3 C2 0.5492 -0.6370 -1.2979 C.ar 1 UNK1 -0.0559 4 C3 1.1663 -1.8685 -1.1680 C.ar 1 UNK1 -0.0495 5 C4 1.9763 -2.4277 -2.3092 C.3 1 UNK1 -0.0397 6 C5 1.0421 -2.5855 0.0040 C.ar 1 UNK1 -0.0466 7 C6 0.2915 -2.0662 1.0600 C.ar 1 UNK1 0.0389 8 C7 -0.3245 -0.8210 0.9241 C.ar 1 UNK1 -0.0466 9 C8 0.1537 -2.8293 2.3187 C.2 1 UNK1 0.2632 10 O 0.0746 -4.0419 2.2887 O.2 1 UNK1 -0.2684 11 N 0.1157 -2.1805 3.4994 N.am 1 UNK1 -0.2108 12 C9 -0.1369 -2.9242 4.7361 C.3 1 UNK1 0.0482 13 C10 0.9545 -3.9789 4.9289 C.3 1 UNK1 -0.0423 14 C11 -0.1282 -1.9585 5.9228 C.3 1 UNK1 -0.0423 15 C12 -1.5009 -3.6118 4.6481 C.3 1 UNK1 -0.0423 16 N1 0.3177 -0.7949 3.5441 N.am 1 UNK1 -0.2270 17 C13 -0.7228 0.0309 3.7721 C.2 1 UNK1 0.2607 18 O1 -1.8365 -0.4266 3.9389 O.2 1 UNK1 -0.2686 19 C14 -0.5095 1.4932 3.8192 C.ar 1 UNK1 0.0445 20 C15 0.7402 2.0294 3.5037 C.ar 1 UNK1 -0.0491 21 C16 0.9357 3.3944 3.5488 C.ar 1 UNK1 -0.0576 22 C17 -0.1030 4.2346 3.9058 C.ar 1 UNK1 -0.0197 23 C18 -1.3490 3.7106 4.2217 C.ar 1 UNK1 0.1237 24 C19 -1.5579 2.3424 4.1736 C.ar 1 UNK1 0.0033 25 C20 -2.9099 1.7717 4.5162 C.3 1 UNK1 -0.0355 26 O2 -2.3659 4.5411 4.5728 O.3 1 UNK1 -0.4948 27 C21 -2.0816 5.9413 4.5957 C.3 1 UNK1 0.0788 28 H -0.1832 2.0099 -0.0747 H 1 UNK1 0.0278 29 H1 -1.1242 1.3875 -1.4514 H 1 UNK1 0.0278 30 H2 -1.7694 1.2513 0.2019 H 1 UNK1 0.0278 31 H3 0.6496 -0.0797 -2.2176 H 1 UNK1 0.0623 32 H4 3.0122 -2.1022 -2.2133 H 1 UNK1 0.0278 33 H5 1.9340 -3.5166 -2.2855 H 1 UNK1 0.0278 34 H6 1.5687 -2.0687 -3.2542 H 1 UNK1 0.0278 35 H7 1.5243 -3.5467 0.1041 H 1 UNK1 0.0628 36 H8 -0.9066 -0.4136 1.7375 H 1 UNK1 0.0628 37 H9 1.9262 -3.4891 4.9915 H 1 UNK1 0.0251 38 H10 0.7666 -4.5323 5.8490 H 1 UNK1 0.0251 39 H11 0.9483 -4.6669 4.0835 H 1 UNK1 0.0251 40 H12 -0.9058 -1.2070 5.7854 H 1 UNK1 0.0251 41 H13 -0.3162 -2.5118 6.8429 H 1 UNK1 0.0251 42 H14 0.8435 -1.4686 5.9854 H 1 UNK1 0.0251 43 H15 -1.5071 -4.2998 3.8027 H 1 UNK1 0.0251 44 H16 -1.6888 -4.1651 5.5683 H 1 UNK1 0.0251 45 H17 -2.2784 -2.8604 4.5108 H 1 UNK1 0.0251 46 H18 1.2065 -0.4298 3.4110 H 1 UNK1 0.1734 47 H19 1.5536 1.3760 3.2248 H 1 UNK1 0.0625 48 H20 1.9031 3.8080 3.3048 H 1 UNK1 0.0619 49 H21 0.0559 5.3023 3.9394 H 1 UNK1 0.0654 50 H22 -3.4740 1.5985 3.5997 H 1 UNK1 0.0279 51 H23 -2.7822 0.8288 5.0479 H 1 UNK1 0.0279 52 H24 -3.4515 2.4750 5.1487 H 1 UNK1 0.0279 53 H25 -1.7687 6.2648 3.6029 H 1 UNK1 0.0660 54 H26 -2.9765 6.4890 4.8911 H 1 UNK1 0.0660 55 H27 -1.2826 6.1382 5.3105 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 5 1 10 4 6 ar 11 5 32 1 12 5 33 1 13 5 34 1 14 6 7 ar 15 6 35 1 16 7 8 ar 17 7 9 1 18 8 36 1 19 9 10 2 20 9 11 am 21 11 12 1 22 11 16 1 23 12 13 1 24 12 14 1 25 12 15 1 26 13 37 1 27 13 38 1 28 13 39 1 29 14 40 1 30 14 41 1 31 14 42 1 32 15 43 1 33 15 44 1 34 15 45 1 35 16 17 am 36 16 46 1 37 17 18 2 38 17 19 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 47 1 43 21 22 ar 44 21 48 1 45 22 23 ar 46 22 49 1 47 23 24 ar 48 23 26 1 49 24 25 1 50 25 50 1 51 25 51 1 52 25 52 1 53 26 27 1 54 27 53 1 55 27 54 1 56 27 55 1 @MOLECULE FDBD01999 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0418 1.3698 0.0940 C.3 1 UNK1 -0.0613 2 C1 0.1293 -0.1492 0.1590 C.3 1 UNK1 -0.0305 3 C2 0.8087 -0.6324 -1.0964 C.ar 1 UNK1 -0.0476 4 C3 0.0495 -0.9908 -2.1961 C.ar 1 UNK1 -0.0579 5 C4 0.6652 -1.4335 -3.3486 C.ar 1 UNK1 -0.0493 6 C5 2.0572 -1.5194 -3.4035 C.ar 1 UNK1 0.0382 7 C6 2.8172 -1.1563 -2.2906 C.ar 1 UNK1 -0.0493 8 C7 2.1892 -0.7102 -1.1461 C.ar 1 UNK1 -0.0579 9 C8 2.7238 -1.9934 -4.6352 C.2 1 UNK1 0.2603 10 O 2.0593 -2.3093 -5.6027 O.2 1 UNK1 -0.2687 11 N 4.0681 -2.0752 -4.6850 N.am 1 UNK1 -0.2271 12 N1 4.6998 -2.5244 -5.8521 N.am 1 UNK1 -0.2108 13 C9 5.3523 -1.6507 -6.6442 C.2 1 UNK1 0.2632 14 O1 5.9806 -2.0526 -7.6040 O.2 1 UNK1 -0.2684 15 C10 5.3037 -0.2035 -6.3457 C.ar 1 UNK1 0.0389 16 C11 4.1393 0.3669 -5.8291 C.ar 1 UNK1 -0.0466 17 C12 4.1006 1.7180 -5.5528 C.ar 1 UNK1 -0.0495 18 C13 2.8444 2.3355 -4.9945 C.3 1 UNK1 -0.0397 19 C14 5.2127 2.5071 -5.7868 C.ar 1 UNK1 -0.0559 20 C15 6.3701 1.9480 -6.2988 C.ar 1 UNK1 -0.0495 21 C16 7.5766 2.8152 -6.5504 C.3 1 UNK1 -0.0397 22 C17 6.4239 0.5972 -6.5740 C.ar 1 UNK1 -0.0466 23 C18 4.6510 -3.9438 -6.2115 C.3 1 UNK1 0.0482 24 C19 3.8554 -4.7108 -5.1534 C.3 1 UNK1 -0.0423 25 C20 3.9726 -4.1020 -7.5738 C.3 1 UNK1 -0.0423 26 C21 6.0741 -4.5011 -6.2828 C.3 1 UNK1 -0.0423 27 H -0.5242 1.7128 0.9854 H 1 UNK1 0.0233 28 H1 -0.6395 1.6254 -0.7559 H 1 UNK1 0.0233 29 H2 0.9186 1.8335 0.0071 H 1 UNK1 0.0233 30 H3 -0.8311 -0.6129 0.2459 H 1 UNK1 0.0311 31 H4 0.7270 -0.4047 1.0089 H 1 UNK1 0.0311 32 H5 -0.9797 -0.9268 -2.1542 H 1 UNK1 0.0620 33 H6 0.0978 -1.7005 -4.1682 H 1 UNK1 0.0625 34 H7 3.8466 -1.2214 -2.3238 H 1 UNK1 0.0625 35 H8 2.7503 -0.4339 -0.3252 H 1 UNK1 0.0620 36 H9 4.6062 -1.8193 -3.9013 H 1 UNK1 0.1734 37 H10 3.3091 -0.2207 -5.6542 H 1 UNK1 0.0628 38 H11 2.0956 1.5797 -4.8807 H 1 UNK1 0.0278 39 H12 2.4900 3.0907 -5.6645 H 1 UNK1 0.0278 40 H13 3.0557 2.7745 -4.0419 H 1 UNK1 0.0278 41 H14 5.1788 3.5173 -5.5785 H 1 UNK1 0.0623 42 H15 7.3518 3.8260 -6.2808 H 1 UNK1 0.0278 43 H16 7.8368 2.7721 -7.5874 H 1 UNK1 0.0278 44 H17 8.3978 2.4632 -5.9617 H 1 UNK1 0.0278 45 H18 7.2905 0.1797 -6.9478 H 1 UNK1 0.0628 46 H19 2.8601 -4.3211 -5.1035 H 1 UNK1 0.0251 47 H20 4.3299 -4.6003 -4.2008 H 1 UNK1 0.0251 48 H21 3.8197 -5.7475 -5.4159 H 1 UNK1 0.0251 49 H22 2.9773 -3.7123 -7.5240 H 1 UNK1 0.0251 50 H23 3.9370 -5.1387 -7.8363 H 1 UNK1 0.0251 51 H24 4.5291 -3.5657 -8.3138 H 1 UNK1 0.0251 52 H25 6.5486 -4.3905 -5.3302 H 1 UNK1 0.0251 53 H26 6.6305 -3.9647 -7.0228 H 1 UNK1 0.0251 54 H27 6.0384 -5.5378 -6.5453 H 1 UNK1 0.0251 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 am 14 12 23 1 15 13 14 2 16 13 15 1 17 15 22 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 17 19 ar 22 19 20 ar 23 20 21 1 24 20 22 ar 25 23 24 1 26 23 25 1 27 23 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 2 31 1 33 4 32 1 34 5 33 1 35 7 34 1 36 8 35 1 37 11 36 1 38 16 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1 @MOLECULE FDBD02000 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0604 1.4784 0.1339 C.3 1 UNK1 -0.0423 2 C1 -0.0055 -0.0492 0.0688 C.3 1 UNK1 0.0482 3 C2 0.7971 -0.5818 1.2575 C.3 1 UNK1 -0.0423 4 C3 -1.4269 -0.6132 0.1195 C.3 1 UNK1 -0.0423 5 N 0.6394 -0.4619 -1.1801 N.am 1 UNK1 -0.2108 6 C4 1.9045 -0.0792 -1.4438 C.2 1 UNK1 0.2632 7 O 2.4778 0.6842 -0.6915 O.2 1 UNK1 -0.2684 8 C5 2.5950 -0.5878 -2.6481 C.ar 1 UNK1 0.0384 9 C6 1.8555 -1.0149 -3.7522 C.ar 1 UNK1 -0.0496 10 C7 2.5059 -1.4880 -4.8730 C.ar 1 UNK1 -0.0610 11 C8 3.8882 -1.5397 -4.9042 C.ar 1 UNK1 -0.0617 12 C9 4.6272 -1.1183 -3.8130 C.ar 1 UNK1 -0.0610 13 C10 3.9892 -0.6377 -2.6882 C.ar 1 UNK1 -0.0496 14 N1 -0.0589 -1.2545 -2.1005 N.am 1 UNK1 -0.2271 15 C11 -1.0436 -0.7136 -2.8449 C.2 1 UNK1 0.2603 16 O1 -1.3259 0.4619 -2.7178 O.2 1 UNK1 -0.2687 17 C12 -1.7805 -1.5499 -3.8162 C.ar 1 UNK1 0.0382 18 C13 -1.4628 -2.9014 -3.9604 C.ar 1 UNK1 -0.0496 19 C14 -2.1546 -3.6764 -4.8682 C.ar 1 UNK1 -0.0610 20 C15 -3.1611 -3.1166 -5.6350 C.ar 1 UNK1 -0.0617 21 C16 -3.4807 -1.7775 -5.4972 C.ar 1 UNK1 -0.0610 22 C17 -2.8009 -0.9929 -4.5887 C.ar 1 UNK1 -0.0496 23 H 0.9523 1.8802 0.0979 H 1 UNK1 0.0251 24 H1 -0.6322 1.8579 -0.7129 H 1 UNK1 0.0251 25 H2 -0.5402 1.7855 1.0632 H 1 UNK1 0.0251 26 H3 0.3173 -0.2748 2.1868 H 1 UNK1 0.0251 27 H4 0.8362 -1.6701 1.2111 H 1 UNK1 0.0251 28 H5 1.8097 -0.1800 1.2214 H 1 UNK1 0.0251 29 H6 -1.9987 -0.2337 -0.7274 H 1 UNK1 0.0251 30 H7 -1.3878 -1.7015 0.0731 H 1 UNK1 0.0251 31 H8 -1.9067 -0.3061 1.0487 H 1 UNK1 0.0251 32 H9 0.7764 -0.9754 -3.7289 H 1 UNK1 0.0625 33 H10 1.9349 -1.8191 -5.7278 H 1 UNK1 0.0618 34 H11 4.3926 -1.9109 -5.7841 H 1 UNK1 0.0618 35 H12 5.7059 -1.1619 -3.8435 H 1 UNK1 0.0618 36 H13 4.5672 -0.3090 -1.8371 H 1 UNK1 0.0625 37 H14 0.1664 -2.1925 -2.2019 H 1 UNK1 0.1734 38 H15 -0.6769 -3.3393 -3.3630 H 1 UNK1 0.0625 39 H16 -1.9097 -4.7222 -4.9808 H 1 UNK1 0.0618 40 H17 -3.6994 -3.7276 -6.3444 H 1 UNK1 0.0618 41 H18 -4.2672 -1.3466 -6.0990 H 1 UNK1 0.0618 42 H19 -3.0515 0.0522 -4.4818 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 am 15 5 14 1 16 6 7 2 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 32 1 22 10 11 ar 23 10 33 1 24 11 12 ar 25 11 34 1 26 12 13 ar 27 12 35 1 28 13 36 1 29 14 15 am 30 14 37 1 31 15 16 2 32 15 17 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 38 1 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar 42 21 41 1 43 22 42 1 @MOLECULE FDBD02001 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1074 -0.0009 -0.2588 C.3 1 UNK1 -0.0598 2 C1 0.2849 -1.5159 -0.1397 C.3 1 UNK1 -0.0144 3 C2 1.2044 -1.8303 1.0420 C.3 1 UNK1 -0.0277 4 C3 1.5875 -3.3376 1.0568 C.3 1 UNK1 -0.0464 5 C4 3.0676 -3.4059 1.5151 C.3 1 UNK1 -0.0193 6 C5 3.4487 -1.9692 1.8434 C.3 1 UNK1 0.0933 7 C6 4.8632 -1.5487 1.5734 C.2 1 UNK1 -0.0310 8 C7 5.7791 -2.4594 1.2633 C.2 1 UNK1 -0.0167 9 C8 7.1655 -2.0514 1.0094 C.2 1 UNK1 0.1598 10 O 7.9313 -2.7527 0.3820 O.2 1 UNK1 -0.2924 11 C9 7.5922 -0.7109 1.5692 C.3 1 UNK1 0.0299 12 C10 7.7107 -0.8133 3.0909 C.3 1 UNK1 -0.0141 13 C11 8.0981 0.5524 3.6622 C.3 1 UNK1 0.0817 14 C12 7.0268 1.5819 3.2973 C.3 1 UNK1 0.0816 15 C13 6.9083 1.6792 1.7747 C.3 1 UNK1 -0.0178 16 C14 6.5295 0.3170 1.1858 C.3 1 UNK1 -0.0132 17 C15 6.4475 0.4444 -0.3366 C.3 1 UNK1 -0.0583 18 C16 5.1525 -0.0760 1.6906 C.3 1 UNK1 -0.0107 19 C17 4.0928 0.7834 1.0030 C.3 1 UNK1 -0.0453 20 C18 2.6645 0.3161 1.3222 C.3 1 UNK1 -0.0439 21 C19 2.5574 -1.1374 0.8757 C.3 1 UNK1 0.0038 22 C20 3.0417 -1.2779 -0.5688 C.3 1 UNK1 -0.0564 23 O1 7.3915 2.8573 3.8288 O.3 1 UNK1 -0.3892 24 O2 9.3542 0.9584 3.1152 O.3 1 UNK1 -0.3892 25 O3 3.0984 -1.6715 3.1964 O.3 1 UNK1 -0.3837 26 C21 -1.0783 -2.1729 0.0859 C.3 1 UNK1 0.0582 27 C22 -1.9979 -1.8584 -1.0958 C.3 1 UNK1 -0.0240 28 C23 -3.3972 -2.4090 -0.8137 C.3 1 UNK1 -0.0222 29 C24 -4.3168 -2.0945 -1.9955 C.3 1 UNK1 0.0606 30 C25 -3.7588 -2.7448 -3.2630 C.3 1 UNK1 -0.0363 31 C26 -5.7161 -2.6450 -1.7134 C.3 1 UNK1 -0.0363 32 O4 -4.3897 -0.6792 -2.1788 O.3 1 UNK1 -0.3891 33 O5 -0.9126 -3.5879 0.1971 O.3 1 UNK1 -0.3915 34 H 1.0608 0.4586 -0.4166 H 1 UNK1 0.0233 35 H1 -0.3270 0.3792 0.6421 H 1 UNK1 0.0233 36 H2 -0.5357 0.2190 -1.0852 H 1 UNK1 0.0233 37 H3 0.7193 -1.8960 -1.0406 H 1 UNK1 0.0326 38 H4 0.6725 -1.5187 1.9166 H 1 UNK1 0.0310 39 H5 1.4832 -3.7560 0.0776 H 1 UNK1 0.0269 40 H6 0.9512 -3.8942 1.7126 H 1 UNK1 0.0269 41 H7 3.6864 -3.7886 0.7305 H 1 UNK1 0.0296 42 H8 3.1974 -4.0566 2.3546 H 1 UNK1 0.0296 43 H9 5.5153 -3.4552 1.2009 H 1 UNK1 0.0653 44 H10 8.5421 -0.4161 1.1745 H 1 UNK1 0.0387 45 H11 8.4620 -1.5322 3.3431 H 1 UNK1 0.0298 46 H12 6.7724 -1.1207 3.5031 H 1 UNK1 0.0298 47 H13 8.1777 0.4833 4.7270 H 1 UNK1 0.0619 48 H14 6.0868 1.2787 3.7090 H 1 UNK1 0.0619 49 H15 7.8465 1.9923 1.3664 H 1 UNK1 0.0297 50 H16 6.1474 2.3900 1.5283 H 1 UNK1 0.0297 51 H17 7.4059 0.7214 -0.7235 H 1 UNK1 0.0235 52 H18 5.7288 1.1943 -0.5936 H 1 UNK1 0.0235 53 H19 6.1504 -0.4934 -0.7575 H 1 UNK1 0.0235 54 H20 5.1266 0.1160 2.7429 H 1 UNK1 0.0352 55 H21 4.2427 0.7329 -0.0552 H 1 UNK1 0.0271 56 H22 4.1980 1.7845 1.3658 H 1 UNK1 0.0271 57 H23 1.9550 0.9161 0.7917 H 1 UNK1 0.0272 58 H24 2.4585 0.4091 2.3680 H 1 UNK1 0.0272 59 H25 2.9630 -2.3006 -0.8735 H 1 UNK1 0.0236 60 H26 4.0623 -0.9636 -0.6350 H 1 UNK1 0.0236 61 H27 2.4385 -0.6678 -1.2082 H 1 UNK1 0.0236 62 H28 8.2436 3.1316 3.4553 H 1 UNK1 0.2099 63 H29 9.2815 1.0209 2.1499 H 1 UNK1 0.2099 64 H30 2.1830 -1.9467 3.3614 H 1 UNK1 0.2106 65 H31 -1.5127 -1.7928 0.9869 H 1 UNK1 0.0596 66 H32 -1.6077 -2.3132 -1.9823 H 1 UNK1 0.0291 67 H33 -2.0526 -0.7986 -1.2330 H 1 UNK1 0.0291 68 H34 -3.7874 -1.9542 0.0728 H 1 UNK1 0.0293 69 H35 -3.3425 -3.4688 -0.6764 H 1 UNK1 0.0293 70 H36 -3.7042 -3.8046 -3.1258 H 1 UNK1 0.0257 71 H37 -2.7801 -2.3598 -3.4602 H 1 UNK1 0.0257 72 H38 -4.4018 -2.5248 -4.0895 H 1 UNK1 0.0257 73 H39 -5.6615 -3.7048 -1.5762 H 1 UNK1 0.0257 74 H40 -6.3592 -2.4251 -2.5398 H 1 UNK1 0.0257 75 H41 -6.1063 -2.1902 -0.8269 H 1 UNK1 0.0257 76 H42 -3.5025 -0.3302 -2.3577 H 1 UNK1 0.2101 77 H43 -0.5188 -3.9325 -0.6197 H 1 UNK1 0.2098 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 21 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 21 1 9 6 7 1 10 6 25 1 11 7 18 1 12 7 8 2 13 8 9 1 14 9 10 2 15 9 11 1 16 11 16 1 17 11 12 1 18 12 13 1 19 13 14 1 20 13 24 1 21 14 15 1 22 14 23 1 23 15 16 1 24 16 17 1 25 16 18 1 26 18 19 1 27 19 20 1 28 20 21 1 29 21 22 1 30 26 27 1 31 26 33 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 29 32 1 37 1 34 1 38 1 35 1 39 1 36 1 40 2 37 1 41 3 38 1 42 4 39 1 43 4 40 1 44 5 41 1 45 5 42 1 46 8 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 20 57 1 61 20 58 1 62 22 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 24 63 1 67 25 64 1 68 26 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 33 77 1 @MOLECULE FDBD02002 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1875 3.1798 1.0114 C.3 1 UNK1 -0.0363 2 C1 -1.0976 1.6714 1.2513 C.3 1 UNK1 0.0606 3 C2 -0.5282 1.4100 2.6471 C.3 1 UNK1 -0.0363 4 C3 -2.4936 1.0542 1.1461 C.3 1 UNK1 -0.0221 5 C4 -3.0629 1.3156 -0.2497 C.3 1 UNK1 -0.0216 6 C5 -4.4589 0.6983 -0.3549 C.3 1 UNK1 0.0840 7 C6 -4.9773 0.8504 -1.7864 C.3 1 UNK1 0.0924 8 C7 -4.0292 0.1347 -2.7508 C.3 1 UNK1 -0.0334 9 C8 -6.3733 0.2331 -1.8916 C.3 1 UNK1 -0.0015 10 C9 -7.3680 0.9909 -0.9739 C.3 1 UNK1 -0.0440 11 C10 -8.5191 1.4877 -1.8938 C.3 1 UNK1 -0.0192 12 C11 -8.4576 0.5094 -3.0693 C.3 1 UNK1 0.0934 13 C12 -9.0353 0.9866 -4.3711 C.2 1 UNK1 -0.0310 14 C13 -9.7925 2.0774 -4.3976 C.2 1 UNK1 -0.0167 15 C14 -10.3700 2.5399 -5.6648 C.2 1 UNK1 0.1598 16 O -10.7397 3.6856 -5.8161 O.2 1 UNK1 -0.2924 17 C15 -10.4808 1.5152 -6.7742 C.3 1 UNK1 0.0299 18 C16 -11.5822 0.5117 -6.4283 C.3 1 UNK1 -0.0141 19 C17 -11.6643 -0.5500 -7.5275 C.3 1 UNK1 0.0817 20 C18 -10.3223 -1.2762 -7.6378 C.3 1 UNK1 0.0816 21 C19 -9.2218 -0.2699 -7.9804 C.3 1 UNK1 -0.0178 22 C20 -9.1335 0.8061 -6.8938 C.3 1 UNK1 -0.0132 23 C21 -8.0465 1.8099 -7.2833 C.3 1 UNK1 -0.0583 24 C22 -8.7146 0.1580 -5.5859 C.3 1 UNK1 -0.0107 25 C23 -7.2370 -0.2247 -5.6584 C.3 1 UNK1 -0.0453 26 C24 -6.6968 -0.7161 -4.3062 C.3 1 UNK1 -0.0438 27 C25 -6.9224 0.4052 -3.2996 C.3 1 UNK1 0.0061 28 C26 -6.4231 1.7272 -3.8860 C.3 1 UNK1 -0.0563 29 O1 -10.3995 -2.2652 -8.6664 O.3 1 UNK1 -0.3892 30 O2 -11.9695 0.0780 -8.7743 O.3 1 UNK1 -0.3892 31 O3 -8.9980 -0.7595 -2.6953 O.3 1 UNK1 -0.3837 32 O4 -5.0429 2.2373 -2.1244 O.3 1 UNK1 -0.3860 33 O5 -5.3444 1.3667 0.5458 O.3 1 UNK1 -0.3890 34 O6 -0.2415 1.0832 0.2698 O.3 1 UNK1 -0.3891 35 H -1.8285 3.6202 1.7463 H 1 UNK1 0.0257 36 H1 -1.5857 3.3626 0.0352 H 1 UNK1 0.0257 37 H2 -0.2112 3.6115 1.0849 H 1 UNK1 0.0257 38 H3 -1.1692 1.8504 3.3820 H 1 UNK1 0.0257 39 H4 0.4481 1.8417 2.7206 H 1 UNK1 0.0257 40 H5 -0.4653 0.3551 2.8148 H 1 UNK1 0.0257 41 H6 -3.1346 1.4946 1.8810 H 1 UNK1 0.0293 42 H7 -2.4307 -0.0007 1.3139 H 1 UNK1 0.0293 43 H8 -2.4219 0.8752 -0.9846 H 1 UNK1 0.0292 44 H9 -3.1258 2.3705 -0.4174 H 1 UNK1 0.0292 45 H10 -4.4096 -0.3402 -0.1018 H 1 UNK1 0.0622 46 H11 -3.9801 -0.9038 -2.4977 H 1 UNK1 0.0258 47 H12 -3.0529 0.5663 -2.6772 H 1 UNK1 0.0258 48 H13 -4.3916 0.2411 -3.7519 H 1 UNK1 0.0258 49 H14 -6.2811 -0.7976 -1.6196 H 1 UNK1 0.0336 50 H15 -6.8819 1.8220 -0.5071 H 1 UNK1 0.0270 51 H16 -7.7385 0.3574 -0.1952 H 1 UNK1 0.0270 52 H17 -8.3468 2.4925 -2.2188 H 1 UNK1 0.0296 53 H18 -9.4721 1.5076 -1.4077 H 1 UNK1 0.0296 54 H19 -9.9748 2.6000 -3.5266 H 1 UNK1 0.0653 55 H20 -10.7292 1.9836 -7.7036 H 1 UNK1 0.0387 56 H21 -12.5198 1.0219 -6.3538 H 1 UNK1 0.0298 57 H22 -11.3579 0.0423 -5.4933 H 1 UNK1 0.0298 58 H23 -12.4320 -1.2548 -7.2852 H 1 UNK1 0.0619 59 H24 -10.0953 -1.7477 -6.7045 H 1 UNK1 0.0619 60 H25 -9.4454 0.1928 -8.9189 H 1 UNK1 0.0297 61 H26 -8.2850 -0.7834 -8.0408 H 1 UNK1 0.0297 62 H27 -8.3132 2.2851 -8.2041 H 1 UNK1 0.0235 63 H28 -7.1146 1.2979 -7.4030 H 1 UNK1 0.0235 64 H29 -7.9515 2.5487 -6.5152 H 1 UNK1 0.0235 65 H30 -9.2986 -0.7300 -5.4618 H 1 UNK1 0.0352 66 H31 -6.6738 0.6324 -5.9634 H 1 UNK1 0.0271 67 H32 -7.1395 -1.0255 -6.3613 H 1 UNK1 0.0271 68 H33 -5.6521 -0.9336 -4.3854 H 1 UNK1 0.0272 69 H34 -7.1970 -1.6105 -3.9985 H 1 UNK1 0.0272 70 H35 -6.5820 2.5139 -3.1783 H 1 UNK1 0.0236 71 H36 -6.9597 1.9434 -4.7861 H 1 UNK1 0.0236 72 H37 -5.3784 1.6489 -4.1036 H 1 UNK1 0.0236 73 H38 -10.6053 -1.8368 -9.5120 H 1 UNK1 0.2099 74 H39 -11.2733 0.7169 -8.9935 H 1 UNK1 0.2099 75 H40 -8.6078 -1.0416 -1.8533 H 1 UNK1 0.2106 76 H41 -4.1578 2.6286 -2.0577 H 1 UNK1 0.2103 77 H42 -5.3890 2.3081 0.3163 H 1 UNK1 0.2099 78 H43 0.6436 1.4745 0.3365 H 1 UNK1 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 34 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 33 1 9 7 8 1 10 7 9 1 11 7 32 1 12 9 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 27 1 17 12 13 1 18 12 31 1 19 13 24 1 20 13 14 2 21 14 15 1 22 15 16 2 23 15 17 1 24 17 22 1 25 17 18 1 26 18 19 1 27 19 20 1 28 19 30 1 29 20 21 1 30 20 29 1 31 21 22 1 32 22 23 1 33 22 24 1 34 24 25 1 35 25 26 1 36 26 27 1 37 27 28 1 38 1 35 1 39 1 36 1 40 1 37 1 41 3 38 1 42 3 39 1 43 3 40 1 44 4 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 8 46 1 50 8 47 1 51 8 48 1 52 9 49 1 53 10 50 1 54 10 51 1 55 11 52 1 56 11 53 1 57 14 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 19 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 23 62 1 66 23 63 1 67 23 64 1 68 24 65 1 69 25 66 1 70 25 67 1 71 26 68 1 72 26 69 1 73 28 70 1 74 28 71 1 75 28 72 1 76 29 73 1 77 30 74 1 78 31 75 1 79 32 76 1 80 33 77 1 81 34 78 1 @MOLECULE FDBD02003 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8727 1.5341 0.1091 C.3 1 UNK1 -0.0607 2 C1 -4.2189 0.1558 -0.0088 C.3 1 UNK1 -0.0044 3 C2 -5.2422 -0.9259 0.3428 C.3 1 UNK1 0.1596 4 O -6.2657 -0.9846 -0.6654 O.3 1 UNK1 -0.3486 5 C3 -6.6390 -2.3668 -0.8094 C.3 1 UNK1 0.0801 6 C4 -5.7210 -3.1349 0.1666 C.3 1 UNK1 0.1188 7 C5 -5.2465 -4.4490 -0.4569 C.3 1 UNK1 0.1179 8 O1 -4.4969 -5.1906 0.5076 O.3 1 UNK1 -0.4893 9 C6 -3.9992 -6.3924 0.1114 C.ar 1 UNK1 0.1209 10 C7 -4.2238 -6.8441 -1.1807 C.ar 1 UNK1 -0.0165 11 C8 -3.7184 -8.0648 -1.5832 C.ar 1 UNK1 -0.0159 12 C9 -2.9860 -8.8392 -0.6952 C.ar 1 UNK1 0.1287 13 C10 -2.7615 -8.3873 0.5970 C.ar 1 UNK1 -0.0159 14 C11 -3.2622 -7.1640 0.9976 C.ar 1 UNK1 -0.0165 15 O2 -2.4888 -10.0411 -1.0912 O.3 1 UNK1 -0.4560 16 C12 -2.6398 -10.3958 -2.3942 C.ar 1 UNK1 0.1284 17 C13 -1.6798 -10.0343 -3.3286 C.ar 1 UNK1 -0.0193 18 C14 -1.8354 -10.3966 -4.6525 C.ar 1 UNK1 -0.0583 19 C15 -2.9468 -11.1186 -5.0469 C.ar 1 UNK1 -0.0615 20 C16 -3.9051 -11.4797 -4.1179 C.ar 1 UNK1 -0.0583 21 C17 -3.7513 -11.1252 -2.7916 C.ar 1 UNK1 -0.0193 22 O3 -4.6100 -2.2239 0.3501 O.3 1 UNK1 -0.3425 23 H -4.1570 2.2906 -0.1368 H 1 UNK1 0.0231 24 H1 -5.2168 1.6810 1.1115 H 1 UNK1 0.0231 25 H2 -5.7015 1.5946 -0.5650 H 1 UNK1 0.0231 26 H3 -3.3901 0.0953 0.6653 H 1 UNK1 0.0311 27 H4 -3.8748 0.0089 -1.0112 H 1 UNK1 0.0311 28 H5 -5.6512 -0.6848 1.3017 H 1 UNK1 0.0909 29 H6 -6.4784 -2.6966 -1.8146 H 1 UNK1 0.0588 30 H7 -7.6751 -2.5268 -0.5954 H 1 UNK1 0.0588 31 H8 -6.2053 -3.4031 1.0822 H 1 UNK1 0.0654 32 H9 -4.6280 -4.2388 -1.3044 H 1 UNK1 0.0723 33 H10 -6.0944 -5.0229 -0.7677 H 1 UNK1 0.0723 34 H11 -4.7686 -6.2680 -1.8413 H 1 UNK1 0.0655 35 H12 -3.8856 -8.4009 -2.5445 H 1 UNK1 0.0655 36 H13 -2.2204 -8.9652 1.2590 H 1 UNK1 0.0655 37 H14 -3.0880 -6.8241 1.9563 H 1 UNK1 0.0655 38 H15 -0.8503 -9.4952 -3.0347 H 1 UNK1 0.0654 39 H16 -1.1216 -10.1282 -5.3478 H 1 UNK1 0.0619 40 H17 -3.0612 -11.3884 -6.0364 H 1 UNK1 0.0618 41 H18 -4.7360 -12.0145 -4.4156 H 1 UNK1 0.0619 42 H19 -4.4624 -11.4026 -2.0970 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 22 1 9 7 8 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar 18 15 16 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 1 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 14 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @MOLECULE FDBD02004 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0215 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1235 3 C2 -1.4351 -0.5282 0.0262 C.3 1 UNK1 -0.0215 4 C3 0.6841 -0.4846 -1.2516 C.2 1 UNK1 -0.0409 5 C4 2.0029 -0.6676 -1.2645 C.2 1 UNK1 -0.0513 6 C5 2.7548 -0.3984 -0.0202 C.ar 1 UNK1 0.0168 7 C6 4.1360 -0.2350 -0.0277 C.ar 1 UNK1 -0.0477 8 C7 4.7997 0.0151 1.1564 C.ar 1 UNK1 -0.0192 9 C8 4.0934 0.1029 2.3497 C.ar 1 UNK1 0.1236 10 C9 2.7146 -0.0586 2.3639 C.ar 1 UNK1 0.0224 11 C10 2.0411 -0.3091 1.1843 C.ar 1 UNK1 0.1323 12 O 0.6937 -0.4721 1.1606 O.3 1 UNK1 -0.4815 13 O1 4.7562 0.3488 3.5099 O.3 1 UNK1 -0.4950 14 C11 6.1742 0.5055 3.4263 C.3 1 UNK1 0.0788 15 H -0.5027 1.8710 0.9000 H 1 UNK1 0.0271 16 H1 -0.5527 1.8800 -0.8465 H 1 UNK1 0.0271 17 H2 0.9848 1.8963 -0.0164 H 1 UNK1 0.0271 18 H3 -1.9235 -0.1889 0.9157 H 1 UNK1 0.0271 19 H4 -1.4249 -1.5980 0.0108 H 1 UNK1 0.0271 20 H5 -1.9620 -0.1642 -0.8310 H 1 UNK1 0.0271 21 H6 0.1291 -0.6722 -2.1012 H 1 UNK1 0.0611 22 H7 2.4862 -0.9880 -2.1182 H 1 UNK1 0.0623 23 H8 4.6615 -0.3004 -0.9134 H 1 UNK1 0.0626 24 H9 5.8244 0.1373 1.1554 H 1 UNK1 0.0654 25 H10 2.1946 0.0083 3.2528 H 1 UNK1 0.0691 26 H11 6.5705 0.6932 4.4023 H 1 UNK1 0.0660 27 H12 6.4047 1.3291 2.7833 H 1 UNK1 0.0660 28 H13 6.6091 -0.3885 3.0306 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 2 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 1 15 13 14 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBD02005 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0215 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1235 3 C2 -1.4351 -0.5283 0.0260 C.3 1 UNK1 -0.0215 4 C3 0.6844 -0.4847 -1.2515 C.2 1 UNK1 -0.0409 5 C4 2.0034 -0.6671 -1.2640 C.2 1 UNK1 -0.0512 6 C5 2.7551 -0.3975 -0.0196 C.ar 1 UNK1 0.0202 7 C6 4.1370 -0.2328 -0.0283 C.ar 1 UNK1 -0.0057 8 C7 4.8021 0.0188 1.1586 C.ar 1 UNK1 0.1623 9 C8 4.0918 0.1060 2.3541 C.ar 1 UNK1 0.1650 10 C9 2.7144 -0.0577 2.3652 C.ar 1 UNK1 0.0260 11 C10 2.0421 -0.3087 1.1843 C.ar 1 UNK1 0.1325 12 O 0.6937 -0.4722 1.1606 O.3 1 UNK1 -0.4815 13 O1 4.7525 0.3524 3.5163 O.3 1 UNK1 -0.4913 14 C11 3.9652 0.4295 4.7064 C.3 1 UNK1 0.0790 15 O2 6.1531 0.1811 1.1584 O.3 1 UNK1 -0.4914 16 C12 6.8186 0.0787 -0.1021 C.3 1 UNK1 0.0790 17 H -0.5029 1.8710 0.8999 H 1 UNK1 0.0271 18 H1 -0.5525 1.8800 -0.8467 H 1 UNK1 0.0271 19 H2 0.9848 1.8963 -0.0162 H 1 UNK1 0.0271 20 H3 -1.9237 -0.1890 0.9154 H 1 UNK1 0.0271 21 H4 -1.4248 -1.5981 0.0107 H 1 UNK1 0.0271 22 H5 -1.9619 -0.1644 -0.8313 H 1 UNK1 0.0271 23 H6 0.1296 -0.6728 -2.1011 H 1 UNK1 0.0611 24 H7 2.4870 -0.9874 -2.1176 H 1 UNK1 0.0623 25 H8 4.6622 -0.2979 -0.9143 H 1 UNK1 0.0662 26 H9 2.1929 0.0078 3.2533 H 1 UNK1 0.0692 27 H10 4.6022 0.6262 5.5433 H 1 UNK1 0.0660 28 H11 3.4547 -0.4987 4.8571 H 1 UNK1 0.0660 29 H12 3.2492 1.2187 4.6099 H 1 UNK1 0.0660 30 H13 7.8695 0.2250 0.0365 H 1 UNK1 0.0660 31 H14 6.4392 0.8258 -0.7675 H 1 UNK1 0.0660 32 H15 6.6455 -0.8914 -0.5191 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 2 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 15 1 12 9 10 ar 13 9 13 1 14 10 11 ar 15 11 12 1 16 13 14 1 17 15 16 1 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 7 25 1 27 10 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBD02006 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0307 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0870 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4885 4 C2 -1.4984 -1.8487 0.0064 C.ar 1 UNK1 0.1654 5 C3 -0.3839 -2.6752 -0.0029 C.ar 1 UNK1 0.0261 6 C4 -0.5453 -4.0472 -0.0088 C.ar 1 UNK1 0.1325 7 C5 -1.8349 -4.5985 -0.0054 C.ar 1 UNK1 0.0202 8 C6 -1.9703 -6.0708 -0.0122 C.2 1 UNK1 -0.0512 9 C7 -0.9039 -6.7998 0.3113 C.2 1 UNK1 -0.0409 10 C8 0.3882 -6.1214 0.6828 C.3 1 UNK1 0.1235 11 C9 0.4023 -5.8530 2.1890 C.3 1 UNK1 -0.0215 12 C10 1.5603 -7.0363 0.3224 C.3 1 UNK1 -0.0215 13 O1 0.5247 -4.8841 -0.0174 O.3 1 UNK1 -0.4815 14 C11 -2.9509 -3.7677 0.0036 C.ar 1 UNK1 -0.0057 15 C12 -2.7799 -2.3943 0.0157 C.ar 1 UNK1 0.1623 16 O2 -3.8664 -1.5751 0.0250 O.3 1 UNK1 -0.4914 17 C13 -5.1510 -2.2011 0.0215 C.3 1 UNK1 0.0790 18 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0262 19 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0262 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0262 21 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0694 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0694 23 H5 0.5635 -2.2659 -0.0054 H 1 UNK1 0.0692 24 H6 -2.8654 -6.5205 -0.2605 H 1 UNK1 0.0623 25 H7 -0.9630 -7.8301 0.3074 H 1 UNK1 0.0611 26 H8 0.3002 -6.7780 2.7171 H 1 UNK1 0.0271 27 H9 -0.4106 -5.2054 2.4435 H 1 UNK1 0.0271 28 H10 1.3271 -5.3879 2.4598 H 1 UNK1 0.0271 29 H11 1.4619 -7.9648 0.8451 H 1 UNK1 0.0271 30 H12 2.4795 -6.5653 0.6020 H 1 UNK1 0.0271 31 H13 1.5593 -7.2187 -0.7319 H 1 UNK1 0.0271 32 H14 -3.9000 -4.1729 0.0013 H 1 UNK1 0.0662 33 H15 -5.9135 -1.4505 0.0296 H 1 UNK1 0.0660 34 H16 -5.2492 -2.8187 0.8897 H 1 UNK1 0.0660 35 H17 -5.2522 -2.8028 -0.8575 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 15 ar 5 4 5 ar 6 5 6 ar 7 6 13 1 8 6 7 ar 9 7 8 1 10 7 14 ar 11 8 9 2 12 9 10 1 13 10 11 1 14 10 12 1 15 10 13 1 16 14 15 ar 17 15 16 1 18 16 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 5 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 14 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBD02007 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0125 2 C1 1.3165 0.7789 -0.0063 C.3 1 UNK1 -0.0125 3 C2 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1159 4 N -0.3674 -0.6924 1.2413 N.2 1 UNK1 -0.1056 5 C3 -0.5299 -1.9847 1.2450 C.cat 1 UNK1 0.4061 6 N1 -0.8819 -2.6144 2.4143 N.pl3 1 UNK1 -0.1881 7 C4 -1.0639 -3.9686 2.4681 C.3 1 UNK1 0.1171 8 C5 -0.8919 -4.7390 1.3192 C.3 1 UNK1 0.2213 9 C6 -1.0786 -6.1583 1.3564 C.1 1 UNK1 0.0876 10 N2 -1.2268 -7.2842 1.3858 N.1 1 UNK1 -0.1953 11 C7 -0.5147 -4.0633 0.0666 C.2 1 UNK1 0.3134 12 N3 -0.3433 -4.7476 -1.0355 N.2 1 UNK1 -0.1019 13 N4 -0.3510 -2.6882 0.0773 N.pl3 1 UNK1 -0.1470 14 N5 -1.4134 -4.5657 3.6462 N.4 1 UNK1 0.2468 15 H -0.3265 2.0519 0.8899 H 1 UNK1 0.0301 16 H1 -0.4716 2.2797 -0.5990 H 1 UNK1 0.0301 17 H2 1.9425 0.7826 0.8615 H 1 UNK1 0.0301 18 H3 2.1841 0.7941 -0.6323 H 1 UNK1 0.0301 19 H4 -0.4305 -0.7638 -0.6149 H 1 UNK1 0.0729 20 H5 -1.0058 -2.0790 3.2312 H 1 UNK1 0.2508 21 H6 -1.5299 -4.3857 3.3363 H 1 UNK1 0.1283 22 H7 -1.0174 -5.8012 1.3479 H 1 UNK1 0.0672 23 H8 -0.4623 -5.7249 -1.0317 H 1 UNK1 0.3630 24 H9 -0.1067 -2.2147 -0.7506 H 1 UNK1 0.3039 25 H10 -0.5754 -4.9106 4.1143 H 1 UNK1 0.2028 26 H11 -2.0433 -5.3457 3.4583 H 1 UNK1 0.2028 27 H12 -1.8825 -3.8866 4.2455 H 1 UNK1 0.2028 @BOND 1 1 3 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 2 6 5 13 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 14 1 11 8 9 1 12 8 11 1 13 9 10 3 14 11 12 2 15 11 13 1 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBD02008 134 140 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9377 2.0955 -0.3931 C.3 1 UNK1 -0.0650 2 C1 -1.2251 0.5995 -0.5350 C.3 1 UNK1 -0.0509 3 C2 -0.8219 0.1333 -1.9354 C.3 1 UNK1 -0.0171 4 C3 -1.7110 0.8168 -2.9762 C.3 1 UNK1 -0.0601 5 C4 -0.9921 -1.3838 -2.0366 C.3 1 UNK1 0.0708 6 C5 -0.4738 -1.8655 -3.3904 C.3 1 UNK1 0.0011 7 C6 1.0561 -1.8511 -3.3811 C.3 1 UNK1 -0.0566 8 C7 -0.9559 -3.2620 -3.6642 C.2 1 UNK1 -0.0777 9 C8 -1.9068 -3.8195 -2.9778 C.2 1 UNK1 -0.0290 10 C9 -2.6266 -3.1226 -1.8527 C.3 1 UNK1 0.1935 11 C10 -4.1247 -3.3840 -2.0014 C.3 1 UNK1 0.0426 12 C11 -4.8892 -2.8130 -0.8056 C.3 1 UNK1 0.1107 13 C12 -4.3077 -3.3707 0.4904 C.3 1 UNK1 0.0113 14 C13 -2.8086 -3.0873 0.5534 C.3 1 UNK1 0.0690 15 C14 -2.2157 -3.7498 1.8000 C.3 1 UNK1 -0.0078 16 C15 -2.4902 -2.9267 3.0306 C.2 1 UNK1 -0.0801 17 C16 -3.0837 -3.4854 4.0586 C.2 1 UNK1 -0.0475 18 C17 -3.5055 -4.9318 3.9886 C.3 1 UNK1 -0.0413 19 C18 -3.3324 -2.6995 5.3199 C.3 1 UNK1 0.0884 20 C19 -4.8292 -2.7291 5.6535 C.3 1 UNK1 0.0048 21 C20 -5.1394 -1.6753 6.7185 C.3 1 UNK1 -0.0563 22 C21 -5.6033 -2.4297 4.4006 C.2 1 UNK1 -0.0784 23 C22 -6.8599 -2.8255 4.2279 C.2 1 UNK1 -0.0652 24 C23 -7.4890 -2.4966 2.9386 C.2 1 UNK1 -0.0578 25 C24 -8.6720 -2.9586 2.5765 C.2 1 UNK1 -0.0094 26 C25 -9.6538 -3.8203 3.3228 C.3 1 UNK1 0.0724 27 O -10.8653 -3.9053 2.5735 O.3 1 UNK1 -0.3661 28 C26 -10.7338 -3.2388 1.3167 C.3 1 UNK1 0.1222 29 C27 -11.0273 -4.2144 0.1814 C.3 1 UNK1 0.1052 30 C28 -10.5036 -3.6831 -1.1309 C.2 1 UNK1 -0.0450 31 C29 -9.2409 -3.2810 -1.1635 C.2 1 UNK1 -0.0658 32 C30 -8.5045 -3.4080 0.1515 C.3 1 UNK1 0.1099 33 C31 -7.1237 -2.8202 0.0595 C.2 1 UNK1 0.3175 34 O1 -6.7710 -1.9829 0.8560 O.2 1 UNK1 -0.2501 35 O2 -6.2826 -3.2229 -0.9041 O.3 1 UNK1 -0.4606 36 C32 -9.3142 -2.6851 1.2254 C.3 1 UNK1 0.1344 37 O3 -9.3356 -1.2835 0.9758 O.3 1 UNK1 -0.3804 38 C33 -11.3806 -3.6132 -2.3544 C.3 1 UNK1 -0.0413 39 O4 -10.3988 -5.4666 0.4624 O.3 1 UNK1 -0.3848 40 O5 -2.9136 -1.3467 5.1287 O.3 1 UNK1 -0.3432 41 C34 -1.5493 -1.1056 5.4789 C.3 1 UNK1 0.1628 42 C35 -1.1768 0.3352 5.1194 C.3 1 UNK1 0.0273 43 C36 -2.0437 1.2976 5.9371 C.3 1 UNK1 0.0915 44 C37 -1.8495 1.0015 7.4274 C.3 1 UNK1 0.1137 45 C38 -2.1960 -0.4649 7.6978 C.3 1 UNK1 0.0875 46 C39 -1.9473 -0.7843 9.1733 C.3 1 UNK1 -0.0361 47 O6 -1.3754 -1.3051 6.8832 O.3 1 UNK1 -0.3456 48 O7 -2.7071 1.8460 8.1978 O.3 1 UNK1 -0.3429 49 C40 -2.1311 3.1106 8.5309 C.3 1 UNK1 0.1626 50 C41 -3.2191 4.0393 9.0764 C.3 1 UNK1 0.0272 51 C42 -3.7954 3.4379 10.3619 C.3 1 UNK1 0.0911 52 C43 -2.6587 3.2216 11.3657 C.3 1 UNK1 0.1073 53 C44 -1.5923 2.3245 10.7317 C.3 1 UNK1 0.0871 54 C45 -0.4253 2.1524 11.7060 C.3 1 UNK1 -0.0361 55 O8 -1.1207 2.9272 9.5246 O.3 1 UNK1 -0.3456 56 O9 -3.1734 2.5952 12.5424 O.3 1 UNK1 -0.3867 57 O10 -4.7617 4.3325 10.9169 O.3 1 UNK1 -0.3770 58 C46 -6.0937 4.1127 10.4486 C.3 1 UNK1 0.0369 59 O11 -1.6539 2.6443 5.6607 O.3 1 UNK1 -0.3770 60 C47 -2.3606 3.2422 4.5721 C.3 1 UNK1 0.0369 61 O12 -2.1688 -3.6369 -0.6025 O.3 1 UNK1 -0.3413 62 O13 -2.3778 -1.7180 -1.9115 O.3 1 UNK1 -0.3409 63 H -1.2197 2.4215 0.5862 H 1 UNK1 0.0230 64 H1 -1.4993 2.6376 -1.1250 H 1 UNK1 0.0230 65 H2 0.1069 2.2736 -0.5413 H 1 UNK1 0.0230 66 H3 -2.2697 0.4214 -0.3868 H 1 UNK1 0.0266 67 H4 -0.6635 0.0574 0.1969 H 1 UNK1 0.0266 68 H5 0.2009 0.3903 -2.1161 H 1 UNK1 0.0323 69 H6 -2.7338 0.5598 -2.7955 H 1 UNK1 0.0233 70 H7 -1.4290 0.4908 -3.9555 H 1 UNK1 0.0233 71 H8 -1.5920 1.8778 -2.9054 H 1 UNK1 0.0233 72 H9 -0.4383 -1.8573 -1.2530 H 1 UNK1 0.0605 73 H10 -0.8401 -1.2137 -4.1558 H 1 UNK1 0.0365 74 H11 1.4143 -2.5049 -2.6135 H 1 UNK1 0.0236 75 H12 1.4023 -0.8564 -3.1926 H 1 UNK1 0.0236 76 H13 1.4217 -2.1820 -4.3307 H 1 UNK1 0.0236 77 H14 -0.5143 -3.7987 -4.4271 H 1 UNK1 0.0574 78 H15 -2.1824 -4.7855 -3.2141 H 1 UNK1 0.0622 79 H16 -4.2943 -4.4390 -2.0566 H 1 UNK1 0.0357 80 H17 -4.4723 -2.9074 -2.8941 H 1 UNK1 0.0357 81 H18 -4.8093 -1.7460 -0.8055 H 1 UNK1 0.0736 82 H19 -4.4705 -4.4276 0.5261 H 1 UNK1 0.0326 83 H20 -4.7896 -2.9015 1.3226 H 1 UNK1 0.0326 84 H21 -2.6530 -2.0293 0.5902 H 1 UNK1 0.0601 85 H22 -1.1578 -3.8488 1.6740 H 1 UNK1 0.0332 86 H23 -2.6699 -4.7106 1.9242 H 1 UNK1 0.0332 87 H24 -2.2142 -1.9329 3.0650 H 1 UNK1 0.0573 88 H25 -3.2541 -5.3306 3.0280 H 1 UNK1 0.0275 89 H26 -4.5625 -5.0027 4.1387 H 1 UNK1 0.0275 90 H27 -2.9991 -5.4882 4.7494 H 1 UNK1 0.0275 91 H28 -2.7785 -3.1336 6.1259 H 1 UNK1 0.0650 92 H29 -5.1032 -3.6923 6.0305 H 1 UNK1 0.0369 93 H30 -4.8690 -0.7072 6.3517 H 1 UNK1 0.0236 94 H31 -4.5807 -1.8895 7.6055 H 1 UNK1 0.0236 95 H32 -6.1854 -1.6923 6.9431 H 1 UNK1 0.0236 96 H33 -5.1419 -1.8971 3.6466 H 1 UNK1 0.0576 97 H34 -7.3706 -3.3392 4.9630 H 1 UNK1 0.0615 98 H35 -6.9824 -1.8765 2.2876 H 1 UNK1 0.0619 99 H36 -9.8546 -3.3874 4.2805 H 1 UNK1 0.0608 100 H37 -9.2440 -4.7995 3.4573 H 1 UNK1 0.0608 101 H38 -11.4333 -2.4333 1.2347 H 1 UNK1 0.0658 102 H39 -12.0872 -4.3391 0.1039 H 1 UNK1 0.0667 103 H40 -8.7959 -2.9109 -2.0179 H 1 UNK1 0.0581 104 H41 -8.3967 -4.4432 0.3996 H 1 UNK1 0.0489 105 H42 -9.8532 -0.8400 1.6660 H 1 UNK1 0.2108 106 H43 -12.3557 -3.9835 -2.1159 H 1 UNK1 0.0275 107 H44 -10.9536 -4.2091 -3.1338 H 1 UNK1 0.0275 108 H45 -11.4552 -2.5974 -2.6822 H 1 UNK1 0.0275 109 H46 -9.4396 -5.3390 0.5299 H 1 UNK1 0.2103 110 H47 -0.9186 -1.7823 4.9411 H 1 UNK1 0.0911 111 H48 -1.3466 0.4991 4.0758 H 1 UNK1 0.0340 112 H49 -0.1437 0.5055 5.3400 H 1 UNK1 0.0340 113 H50 -3.0731 1.1688 5.6752 H 1 UNK1 0.0624 114 H51 -0.8321 1.1868 7.7019 H 1 UNK1 0.0649 115 H52 -3.2260 -0.6374 7.4649 H 1 UNK1 0.0621 116 H53 -0.9174 -0.6120 9.4069 H 1 UNK1 0.0255 117 H54 -2.1891 -1.8094 9.3620 H 1 UNK1 0.0255 118 H55 -2.5614 -0.1549 9.7829 H 1 UNK1 0.0255 119 H56 -1.6961 3.5456 7.6554 H 1 UNK1 0.0910 120 H57 -3.9976 4.1442 8.3499 H 1 UNK1 0.0340 121 H58 -2.7995 5.0011 9.2857 H 1 UNK1 0.0340 122 H59 -4.2668 2.5024 10.1439 H 1 UNK1 0.0624 123 H60 -2.2257 4.1642 11.6282 H 1 UNK1 0.0645 124 H61 -2.0160 1.3671 10.5110 H 1 UNK1 0.0621 125 H62 -0.0011 3.1095 11.9271 H 1 UNK1 0.0255 126 H63 0.3201 1.5258 11.2626 H 1 UNK1 0.0255 127 H64 -0.7787 1.7015 12.6097 H 1 UNK1 0.0255 128 H65 -3.5668 1.7402 12.3078 H 1 UNK1 0.2100 129 H66 -6.7542 4.8182 10.9078 H 1 UNK1 0.0524 130 H67 -6.4012 3.1195 10.7012 H 1 UNK1 0.0524 131 H68 -6.1231 4.2358 9.3861 H 1 UNK1 0.0524 132 H69 -2.0136 4.2442 4.4290 H 1 UNK1 0.0524 133 H70 -3.4079 3.2553 4.7910 H 1 UNK1 0.0524 134 H71 -2.1895 2.6748 3.6812 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 62 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 10 61 1 12 10 11 1 13 10 62 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 61 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 59 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 57 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 57 58 1 68 59 60 1 69 1 63 1 70 1 64 1 71 1 65 1 72 2 66 1 73 2 67 1 74 3 68 1 75 4 69 1 76 4 70 1 77 4 71 1 78 5 72 1 79 6 73 1 80 7 74 1 81 7 75 1 82 7 76 1 83 8 77 1 84 9 78 1 85 11 79 1 86 11 80 1 87 12 81 1 88 13 82 1 89 13 83 1 90 14 84 1 91 15 85 1 92 15 86 1 93 16 87 1 94 18 88 1 95 18 89 1 96 18 90 1 97 19 91 1 98 20 92 1 99 21 93 1 100 21 94 1 101 21 95 1 102 22 96 1 103 23 97 1 104 24 98 1 105 26 99 1 106 26 100 1 107 28 101 1 108 29 102 1 109 31 103 1 110 32 104 1 111 37 105 1 112 38 106 1 113 38 107 1 114 38 108 1 115 39 109 1 116 41 110 1 117 42 111 1 118 42 112 1 119 43 113 1 120 44 114 1 121 45 115 1 122 46 116 1 123 46 117 1 124 46 118 1 125 49 119 1 126 50 120 1 127 50 121 1 128 51 122 1 129 52 123 1 130 53 124 1 131 54 125 1 132 54 126 1 133 54 127 1 134 56 128 1 135 58 129 1 136 58 130 1 137 58 131 1 138 60 132 1 139 60 133 1 140 60 134 1 @MOLECULE FDBD02009 138 145 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.6028 9.8307 1.6909 C.3 1 UNK1 -0.0563 2 C1 6.2304 9.1775 1.8320 C.3 1 UNK1 0.0048 3 C2 6.2308 7.6715 1.8070 C.2 1 UNK1 -0.0784 4 C3 7.1036 6.8175 2.3648 C.2 1 UNK1 -0.0652 5 C4 6.5963 5.4924 2.6131 C.2 1 UNK1 -0.0578 6 C5 6.8955 4.7473 3.6867 C.2 1 UNK1 -0.0094 7 C6 8.0759 4.8647 4.5915 C.3 1 UNK1 0.0724 8 O 8.1266 3.5949 5.2651 O.3 1 UNK1 -0.3661 9 C7 6.7367 3.2495 5.4790 C.3 1 UNK1 0.1222 10 C8 6.5752 1.7907 5.8893 C.3 1 UNK1 0.1052 11 C9 6.7238 0.8450 4.7304 C.2 1 UNK1 -0.0450 12 C10 6.2642 1.1840 3.5090 C.2 1 UNK1 -0.0658 13 C11 5.7146 2.5505 3.1369 C.3 1 UNK1 0.1099 14 C12 4.2293 2.5225 2.6714 C.2 1 UNK1 0.3175 15 O1 3.5442 1.5496 2.5502 O.2 1 UNK1 -0.2501 16 O2 3.8228 3.8103 2.3547 O.3 1 UNK1 -0.4606 17 C13 2.4087 4.1182 2.1337 C.3 1 UNK1 0.1107 18 C14 2.3495 5.6515 1.9733 C.3 1 UNK1 0.0113 19 C15 1.7331 6.3134 3.2065 C.3 1 UNK1 0.0690 20 C16 1.7166 7.8602 3.1040 C.3 1 UNK1 -0.0078 21 C17 3.0753 8.4692 3.4101 C.2 1 UNK1 -0.0801 22 C18 3.8137 9.3120 2.6508 C.2 1 UNK1 -0.0475 23 C19 3.2770 9.8719 1.3527 C.3 1 UNK1 -0.0413 24 C20 5.2887 9.7305 2.9878 C.3 1 UNK1 0.0884 25 O3 5.5860 9.3261 4.3452 O.3 1 UNK1 -0.3432 26 C21 6.8799 9.5809 4.8930 C.3 1 UNK1 0.1628 27 C22 7.2438 11.0507 5.0334 C.3 1 UNK1 0.0273 28 C23 6.5097 11.7672 6.1835 C.3 1 UNK1 0.0915 29 C24 6.3092 10.8657 7.4309 C.3 1 UNK1 0.1137 30 C25 7.1931 9.6163 7.3324 C.3 1 UNK1 0.0875 31 C26 8.6432 9.7675 7.7356 C.3 1 UNK1 -0.0361 32 O4 7.0673 8.8686 6.1212 O.3 1 UNK1 -0.3456 33 O5 4.8982 10.5254 7.5336 O.3 1 UNK1 -0.3429 34 C27 4.5130 9.8747 8.7559 C.3 1 UNK1 0.1626 35 C28 3.0114 9.6674 8.8271 C.3 1 UNK1 0.0272 36 C29 2.5171 8.6645 7.7755 C.3 1 UNK1 0.0911 37 C30 3.3569 7.3642 7.7592 C.3 1 UNK1 0.1073 38 C31 4.8329 7.6922 7.8685 C.3 1 UNK1 0.0871 39 C32 5.7096 6.4602 8.0798 C.3 1 UNK1 -0.0361 40 O6 5.0864 8.5866 8.9585 O.3 1 UNK1 -0.3456 41 O7 3.1696 6.6503 6.5279 O.3 1 UNK1 -0.3867 42 O8 1.1420 8.4181 8.1239 O.3 1 UNK1 -0.3770 43 C33 0.4613 7.5225 7.2612 C.3 1 UNK1 0.0369 44 O9 7.2996 12.9462 6.4773 O.3 1 UNK1 -0.3770 45 C34 6.7386 13.8049 7.4671 C.3 1 UNK1 0.0369 46 O10 0.3970 5.8110 3.2834 O.3 1 UNK1 -0.3413 47 C35 0.3273 4.4392 3.7053 C.3 1 UNK1 0.1935 48 C36 -0.8941 3.8847 3.0314 C.2 1 UNK1 -0.0290 49 C37 -1.8552 3.2041 3.6656 C.2 1 UNK1 -0.0777 50 C38 -1.8060 2.9478 5.1419 C.3 1 UNK1 0.0011 51 C39 -3.0064 3.6420 5.7988 C.3 1 UNK1 -0.0566 52 C40 -0.4704 3.3879 5.8159 C.3 1 UNK1 0.0710 53 C41 0.4844 2.2120 6.2231 C.3 1 UNK1 -0.0140 54 C42 -0.2127 1.2658 7.2386 C.3 1 UNK1 -0.0478 55 C43 0.7112 0.2171 7.8578 C.3 1 UNK1 -0.0527 56 C44 1.9582 0.8451 8.4591 C.3 1 UNK1 -0.0530 57 C45 2.6961 1.6467 7.4010 C.3 1 UNK1 -0.0527 58 C46 1.8049 2.7461 6.8292 C.3 1 UNK1 -0.0478 59 O11 0.1974 4.4634 5.1362 O.3 1 UNK1 -0.3409 60 C47 1.5628 3.6127 3.3023 C.3 1 UNK1 0.0426 61 C48 5.9841 3.6523 4.2067 C.3 1 UNK1 0.1344 62 O12 4.7711 4.2523 4.6905 O.3 1 UNK1 -0.3804 63 C49 7.3905 -0.4739 4.9985 C.3 1 UNK1 -0.0413 64 O13 7.5188 1.4918 6.9192 O.3 1 UNK1 -0.3848 65 H 8.1347 9.3723 0.8835 H 1 UNK1 0.0236 66 H1 8.1538 9.7028 2.5992 H 1 UNK1 0.0236 67 H2 7.4820 10.8749 1.4911 H 1 UNK1 0.0236 68 H3 5.7774 9.5081 0.9207 H 1 UNK1 0.0369 69 H4 5.4519 7.2355 1.2891 H 1 UNK1 0.0576 70 H5 8.0706 7.0913 2.5994 H 1 UNK1 0.0615 71 H6 5.9555 5.0868 1.9132 H 1 UNK1 0.0619 72 H7 7.9400 5.6617 5.2924 H 1 UNK1 0.0608 73 H8 8.9793 5.0864 4.0627 H 1 UNK1 0.0608 74 H9 6.3138 3.7811 6.3057 H 1 UNK1 0.0658 75 H10 5.5795 1.6540 6.2565 H 1 UNK1 0.0667 76 H11 6.2875 0.4616 2.7723 H 1 UNK1 0.0581 77 H12 6.2846 2.8370 2.2779 H 1 UNK1 0.0489 78 H13 2.0090 3.6345 1.2670 H 1 UNK1 0.0736 79 H14 1.7557 5.8900 1.1157 H 1 UNK1 0.0326 80 H15 3.3476 6.0185 1.8552 H 1 UNK1 0.0326 81 H16 2.3105 6.0861 4.0782 H 1 UNK1 0.0601 82 H17 1.0016 8.2444 3.8012 H 1 UNK1 0.0332 83 H18 1.4582 8.1206 2.0988 H 1 UNK1 0.0332 84 H19 3.4899 8.2049 4.3175 H 1 UNK1 0.0573 85 H20 2.2717 9.5354 1.2077 H 1 UNK1 0.0275 86 H21 3.8865 9.5355 0.5401 H 1 UNK1 0.0275 87 H22 3.2931 10.9411 1.3917 H 1 UNK1 0.0275 88 H23 5.4565 10.7872 2.9921 H 1 UNK1 0.0650 89 H24 7.5690 9.2071 4.1648 H 1 UNK1 0.0911 90 H25 7.0008 11.5472 4.1172 H 1 UNK1 0.0340 91 H26 8.2892 11.0924 5.2577 H 1 UNK1 0.0340 92 H27 5.5131 12.0266 5.8929 H 1 UNK1 0.0624 93 H28 6.6032 11.3862 8.3183 H 1 UNK1 0.0649 94 H29 6.7509 9.0281 8.1092 H 1 UNK1 0.0621 95 H30 9.1587 10.3502 7.0010 H 1 UNK1 0.0255 96 H31 9.0964 8.8008 7.8064 H 1 UNK1 0.0255 97 H32 8.7002 10.2585 8.6846 H 1 UNK1 0.0255 98 H33 4.8758 10.5437 9.5080 H 1 UNK1 0.0910 99 H34 2.5252 10.6065 8.6638 H 1 UNK1 0.0340 100 H35 2.7785 9.2730 9.7941 H 1 UNK1 0.0340 101 H36 2.6151 9.0519 6.7829 H 1 UNK1 0.0624 102 H37 3.0358 6.7671 8.5870 H 1 UNK1 0.0645 103 H38 5.0848 8.1440 6.9318 H 1 UNK1 0.0621 104 H39 5.4629 6.0031 9.0153 H 1 UNK1 0.0255 105 H40 6.7391 6.7518 8.0858 H 1 UNK1 0.0255 106 H41 5.5412 5.7623 7.2864 H 1 UNK1 0.0255 107 H42 3.4642 7.2018 5.7863 H 1 UNK1 0.2100 108 H43 -0.5475 7.4015 7.5967 H 1 UNK1 0.0524 109 H44 0.9562 6.5738 7.2695 H 1 UNK1 0.0524 110 H45 0.4615 7.9162 6.2663 H 1 UNK1 0.0524 111 H46 7.3848 14.6441 7.6189 H 1 UNK1 0.0524 112 H47 6.6304 13.2672 8.3859 H 1 UNK1 0.0524 113 H48 5.7795 14.1479 7.1395 H 1 UNK1 0.0524 114 H49 -0.9987 4.0381 2.0162 H 1 UNK1 0.0622 115 H50 -2.6552 2.8443 3.1219 H 1 UNK1 0.0574 116 H51 -1.8543 1.8888 5.2874 H 1 UNK1 0.0365 117 H52 -2.9378 4.6981 5.6412 H 1 UNK1 0.0236 118 H53 -3.0060 3.4373 6.8490 H 1 UNK1 0.0236 119 H54 -3.9126 3.2747 5.3642 H 1 UNK1 0.0236 120 H55 -0.7852 3.7990 6.7523 H 1 UNK1 0.0605 121 H56 0.7157 1.6628 5.3344 H 1 UNK1 0.0326 122 H57 -1.0058 0.7565 6.7322 H 1 UNK1 0.0269 123 H58 -0.5599 1.8811 8.0422 H 1 UNK1 0.0269 124 H59 1.0051 -0.4768 7.0982 H 1 UNK1 0.0265 125 H60 0.1758 -0.2747 8.6429 H 1 UNK1 0.0265 126 H61 2.5997 0.0737 8.8310 H 1 UNK1 0.0265 127 H62 1.6735 1.4963 9.2590 H 1 UNK1 0.0265 128 H63 2.9946 0.9910 6.6099 H 1 UNK1 0.0265 129 H64 3.5525 2.1019 7.8530 H 1 UNK1 0.0265 130 H65 2.3475 3.2584 6.0624 H 1 UNK1 0.0269 131 H66 1.5421 3.3938 7.6393 H 1 UNK1 0.0269 132 H67 1.2209 2.6313 3.0477 H 1 UNK1 0.0357 133 H68 2.2132 3.6698 4.1500 H 1 UNK1 0.0357 134 H69 4.2298 4.5389 3.9383 H 1 UNK1 0.2108 135 H70 7.6728 -0.5279 6.0292 H 1 UNK1 0.0275 136 H71 8.2623 -0.5641 4.3847 H 1 UNK1 0.0275 137 H72 6.7114 -1.2693 4.7726 H 1 UNK1 0.0275 138 H73 8.4187 1.6177 6.5797 H 1 UNK1 0.2103 @BOND 1 2 3 1 2 3 4 2 3 4 5 1 4 5 6 2 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 1 10 11 12 2 11 12 13 1 12 13 14 1 13 14 15 2 14 14 16 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 2 21 22 23 1 22 22 24 1 23 2 24 1 24 25 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 30 32 1 31 26 32 1 32 33 34 1 33 34 35 1 34 35 36 1 35 36 37 1 36 37 38 1 37 38 39 1 38 38 40 1 39 34 40 1 40 36 42 1 41 42 43 1 42 28 44 1 43 44 45 1 44 19 46 1 45 46 47 1 46 47 48 1 47 48 49 2 48 49 50 1 49 50 51 1 50 50 52 1 51 53 54 1 52 54 55 1 53 55 56 1 54 56 57 1 55 57 58 1 56 53 58 1 57 52 59 1 58 47 59 1 59 47 60 1 60 17 60 1 61 13 61 1 62 6 61 1 63 9 61 1 64 61 62 1 65 11 63 1 66 10 64 1 67 2 1 1 68 24 25 1 69 29 33 1 70 37 41 1 71 52 53 1 72 1 65 1 73 1 66 1 74 1 67 1 75 2 68 1 76 3 69 1 77 4 70 1 78 5 71 1 79 7 72 1 80 7 73 1 81 9 74 1 82 10 75 1 83 12 76 1 84 13 77 1 85 17 78 1 86 18 79 1 87 18 80 1 88 19 81 1 89 20 82 1 90 20 83 1 91 21 84 1 92 23 85 1 93 23 86 1 94 23 87 1 95 24 88 1 96 26 89 1 97 27 90 1 98 27 91 1 99 28 92 1 100 29 93 1 101 30 94 1 102 31 95 1 103 31 96 1 104 31 97 1 105 34 98 1 106 35 99 1 107 35 100 1 108 36 101 1 109 37 102 1 110 38 103 1 111 39 104 1 112 39 105 1 113 39 106 1 114 41 107 1 115 43 108 1 116 43 109 1 117 43 110 1 118 45 111 1 119 45 112 1 120 45 113 1 121 48 114 1 122 49 115 1 123 50 116 1 124 51 117 1 125 51 118 1 126 51 119 1 127 52 120 1 128 53 121 1 129 54 122 1 130 54 123 1 131 55 124 1 132 55 125 1 133 56 126 1 134 56 127 1 135 57 128 1 136 57 129 1 137 58 130 1 138 58 131 1 139 60 132 1 140 60 133 1 141 62 134 1 142 63 135 1 143 63 136 1 144 63 137 1 145 64 138 1 @MOLECULE FDBD02010 139 145 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1795 3.0808 -2.8425 C.3 1 UNK1 -0.0650 2 C1 2.4386 1.5755 -2.9314 C.3 1 UNK1 -0.0509 3 C2 3.6378 1.2117 -2.0537 C.3 1 UNK1 -0.0171 4 C3 4.8988 1.8733 -2.6132 C.3 1 UNK1 -0.0601 5 C4 3.8203 -0.3073 -2.0437 C.3 1 UNK1 0.0708 6 C5 4.9381 -0.6798 -1.0714 C.3 1 UNK1 0.0011 7 C6 4.4260 -0.5455 0.3641 C.3 1 UNK1 -0.0566 8 C7 5.3837 -2.0948 -1.3096 C.2 1 UNK1 -0.0777 9 C8 5.0597 -2.7584 -2.3777 C.2 1 UNK1 -0.0290 10 C9 4.2197 -2.1762 -3.4847 C.3 1 UNK1 0.1935 11 C10 4.8580 -2.5472 -4.8225 C.3 1 UNK1 0.0426 12 C11 3.9686 -2.0975 -5.9831 C.3 1 UNK1 0.1107 13 C12 2.5652 -2.6704 -5.8076 C.3 1 UNK1 0.0113 14 C13 2.0071 -2.2734 -4.4429 C.3 1 UNK1 0.0690 15 C14 0.6487 -2.9475 -4.2310 C.3 1 UNK1 -0.0078 16 C15 -0.4399 -2.2098 -4.9647 C.2 1 UNK1 -0.0801 17 C16 -1.2039 -2.8632 -5.8076 C.2 1 UNK1 -0.0475 18 C17 -0.9695 -4.3331 -6.0509 C.3 1 UNK1 -0.0413 19 C18 -2.3292 -2.1620 -6.5236 C.3 1 UNK1 0.0884 20 C19 -2.1514 -2.3257 -8.0382 C.3 1 UNK1 0.0048 21 C20 -3.0766 -1.3530 -8.7724 C.3 1 UNK1 -0.0563 22 C21 -0.7201 -2.0271 -8.3857 C.2 1 UNK1 -0.0784 23 C22 -0.1357 -2.5117 -9.4763 C.2 1 UNK1 -0.0652 24 C23 1.2817 -2.1705 -9.6781 C.2 1 UNK1 -0.0578 25 C24 2.0219 -2.7059 -10.6317 C.2 1 UNK1 -0.0094 26 C25 1.6577 -3.6777 -11.7209 C.3 1 UNK1 0.0724 27 O 2.7652 -3.8210 -12.6093 O.3 1 UNK1 -0.3661 28 C26 3.8950 -3.0855 -12.1364 C.3 1 UNK1 0.1222 29 C27 5.0835 -4.0242 -11.9545 C.3 1 UNK1 0.1052 30 C28 6.1394 -3.3898 -11.0823 C.2 1 UNK1 -0.0450 31 C29 5.7469 -2.8883 -9.9197 C.2 1 UNK1 -0.0658 32 C30 4.2657 -3.0214 -9.6435 C.3 1 UNK1 0.1099 33 C31 3.8866 -2.3228 -8.3672 C.2 1 UNK1 0.3175 34 O1 3.0014 -1.5004 -8.3705 O.2 1 UNK1 -0.2501 35 O2 4.5281 -2.6104 -7.2253 O.3 1 UNK1 -0.4606 36 C32 3.5031 -2.4179 -10.8207 C.3 1 UNK1 0.1344 37 O3 3.7172 -1.0118 -10.8863 O.3 1 UNK1 -0.3804 38 C33 7.5816 -3.3292 -11.5155 C.3 1 UNK1 -0.0413 39 O4 4.6371 -5.2354 -11.3414 O.3 1 UNK1 -0.3848 40 O5 -2.3140 -0.7727 -6.1895 O.3 1 UNK1 -0.3432 41 C34 -3.0982 -0.4424 -5.0414 C.3 1 UNK1 0.1628 42 C35 -2.9107 1.0390 -4.7040 C.3 1 UNK1 0.0273 43 C36 -3.4175 1.8890 -5.8733 C.3 1 UNK1 0.0915 44 C37 -4.8824 1.5365 -6.1492 C.3 1 UNK1 0.1137 45 C38 -4.9937 0.0358 -6.4307 C.3 1 UNK1 0.0875 46 C39 -6.4621 -0.3350 -6.6484 C.3 1 UNK1 -0.0361 47 O6 -4.4772 -0.6963 -5.3171 O.3 1 UNK1 -0.3456 48 O7 -5.3451 2.2720 -7.2836 O.3 1 UNK1 -0.3429 49 C40 -6.0493 3.4703 -6.9516 C.3 1 UNK1 0.1629 50 C41 -6.2082 4.3333 -8.2060 C.3 1 UNK1 0.0301 51 C42 -7.0158 5.5867 -7.8551 C.3 1 UNK1 0.1077 52 C43 -8.3649 5.1631 -7.2662 C.3 1 UNK1 0.0306 53 C44 -8.1228 4.2680 -6.0480 C.3 1 UNK1 0.1036 54 C45 -7.3755 5.0601 -4.9733 C.3 1 UNK1 -0.0332 55 O8 -7.3403 3.1373 -6.4372 O.3 1 UNK1 -0.3426 56 N -9.1188 6.3561 -6.8582 N.4 1 UNK1 0.2307 57 C46 -10.5635 6.0901 -6.8545 C.3 1 UNK1 -0.0444 58 O9 -6.2972 6.3655 -6.8964 O.3 1 UNK1 -0.3739 59 C47 -5.4175 7.3319 -7.4746 C.3 1 UNK1 0.0371 60 O10 -3.3123 3.2742 -5.5382 O.3 1 UNK1 -0.3770 61 C48 -2.0643 3.8672 -5.9027 C.3 1 UNK1 0.0369 62 O11 2.8993 -2.7135 -3.4146 O.3 1 UNK1 -0.3413 63 O12 4.1647 -0.7552 -3.3584 O.3 1 UNK1 -0.3409 64 H 1.3408 3.3352 -3.4563 H 1 UNK1 0.0230 65 H1 3.0440 3.6122 -3.1818 H 1 UNK1 0.0230 66 H2 1.9724 3.3477 -1.8272 H 1 UNK1 0.0230 67 H3 2.6457 1.3086 -3.9467 H 1 UNK1 0.0266 68 H4 1.5741 1.0441 -2.5921 H 1 UNK1 0.0266 69 H5 3.4669 1.5570 -1.0555 H 1 UNK1 0.0323 70 H6 5.0697 1.5281 -3.6115 H 1 UNK1 0.0233 71 H7 5.7374 1.6189 -1.9993 H 1 UNK1 0.0233 72 H8 4.7711 2.9356 -2.6201 H 1 UNK1 0.0233 73 H9 2.9081 -0.7735 -1.7349 H 1 UNK1 0.0605 74 H10 5.7679 -0.0222 -1.2258 H 1 UNK1 0.0365 75 H11 3.5969 -1.2059 0.5102 H 1 UNK1 0.0236 76 H12 4.1138 0.4630 0.5385 H 1 UNK1 0.0236 77 H13 5.2092 -0.7997 1.0474 H 1 UNK1 0.0236 78 H14 5.9698 -2.5571 -0.5970 H 1 UNK1 0.0574 79 H15 5.3933 -3.7304 -2.4728 H 1 UNK1 0.0622 80 H16 4.9875 -3.6083 -4.8687 H 1 UNK1 0.0357 81 H17 5.8054 -2.0563 -4.9020 H 1 UNK1 0.0357 82 H18 3.9204 -1.0288 -6.0044 H 1 UNK1 0.0736 83 H19 2.6066 -3.7373 -5.8770 H 1 UNK1 0.0326 84 H20 1.9283 -2.2818 -6.5746 H 1 UNK1 0.0326 85 H21 1.8995 -1.2095 -4.4042 H 1 UNK1 0.0601 86 H22 0.4219 -2.9566 -3.1854 H 1 UNK1 0.0332 87 H23 0.7004 -3.9460 -4.6120 H 1 UNK1 0.0332 88 H24 -0.5835 -1.2002 -4.8060 H 1 UNK1 0.0573 89 H25 -0.1370 -4.6632 -5.4653 H 1 UNK1 0.0275 90 H26 -0.7622 -4.4943 -7.0882 H 1 UNK1 0.0275 91 H27 -1.8430 -4.8845 -5.7718 H 1 UNK1 0.0275 92 H28 -3.2635 -2.5901 -6.2256 H 1 UNK1 0.0650 93 H29 -2.3975 -3.3248 -8.3317 H 1 UNK1 0.0369 94 H30 -2.8390 -0.3498 -8.4860 H 1 UNK1 0.0236 95 H31 -4.0935 -1.5657 -8.5161 H 1 UNK1 0.0236 96 H32 -2.9444 -1.4633 -9.8285 H 1 UNK1 0.0236 97 H33 -0.1709 -1.4235 -7.7541 H 1 UNK1 0.0576 98 H34 -0.6513 -3.0995 -10.1499 H 1 UNK1 0.0615 99 H35 1.7171 -1.4812 -9.0454 H 1 UNK1 0.0619 100 H36 0.8106 -3.3094 -12.2610 H 1 UNK1 0.0608 101 H37 1.4160 -4.6271 -11.2905 H 1 UNK1 0.0608 102 H38 4.1859 -2.3346 -12.8410 H 1 UNK1 0.0658 103 H39 5.5078 -4.2279 -12.9154 H 1 UNK1 0.0667 104 H40 6.3997 -2.4427 -9.2561 H 1 UNK1 0.0581 105 H41 4.0172 -4.0559 -9.5292 H 1 UNK1 0.0489 106 H42 3.2266 -0.6448 -11.6383 H 1 UNK1 0.2108 107 H43 7.6846 -3.7865 -12.4774 H 1 UNK1 0.0275 108 H44 8.1894 -3.8506 -10.8058 H 1 UNK1 0.0275 109 H45 7.8947 -2.3075 -11.5709 H 1 UNK1 0.0275 110 H46 4.2553 -5.0362 -10.4722 H 1 UNK1 0.2103 111 H47 -2.7840 -1.0402 -4.2115 H 1 UNK1 0.0911 112 H48 -1.8728 1.2400 -4.5387 H 1 UNK1 0.0340 113 H49 -3.4621 1.2791 -3.8190 H 1 UNK1 0.0340 114 H50 -2.8291 1.6925 -6.7451 H 1 UNK1 0.0624 115 H51 -5.4799 1.7878 -5.2979 H 1 UNK1 0.0649 116 H52 -4.4315 -0.2056 -7.3085 H 1 UNK1 0.0621 117 H53 -7.0248 -0.0938 -5.7708 H 1 UNK1 0.0255 118 H54 -6.5398 -1.3840 -6.8447 H 1 UNK1 0.0255 119 H55 -6.8487 0.2134 -7.4819 H 1 UNK1 0.0255 120 H56 -5.4992 4.0134 -6.2118 H 1 UNK1 0.0911 121 H57 -6.7221 3.7761 -8.9612 H 1 UNK1 0.0341 122 H58 -5.2437 4.6175 -8.5718 H 1 UNK1 0.0341 123 H59 -7.1750 6.1729 -8.7360 H 1 UNK1 0.0655 124 H60 -8.9260 4.6252 -8.0016 H 1 UNK1 0.0902 125 H61 -9.0616 3.9352 -5.6570 H 1 UNK1 0.0652 126 H62 -6.4366 5.3931 -5.3638 H 1 UNK1 0.0257 127 H63 -7.2060 4.4342 -4.1221 H 1 UNK1 0.0257 128 H64 -7.9613 5.9069 -4.6823 H 1 UNK1 0.0257 129 H65 -8.9210 7.1149 -7.5105 H 1 UNK1 0.2015 130 H66 -8.8333 6.6135 -5.9134 H 1 UNK1 0.2015 131 H67 -10.8786 5.8183 -7.8403 H 1 UNK1 0.0777 132 H68 -11.0873 6.9694 -6.5423 H 1 UNK1 0.0777 133 H69 -10.7769 5.2889 -6.1782 H 1 UNK1 0.0777 134 H70 -4.9191 7.8712 -6.6964 H 1 UNK1 0.0524 135 H71 -5.9821 8.0136 -8.0758 H 1 UNK1 0.0524 136 H72 -4.6926 6.8345 -8.0846 H 1 UNK1 0.0524 137 H73 -2.0638 4.8992 -5.6202 H 1 UNK1 0.0524 138 H74 -1.9268 3.7870 -6.9608 H 1 UNK1 0.0524 139 H75 -1.2678 3.3594 -5.4001 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 63 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 10 62 1 12 10 11 1 13 10 63 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 62 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 60 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 58 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 56 57 1 68 58 59 1 69 60 61 1 70 1 64 1 71 1 65 1 72 1 66 1 73 2 67 1 74 2 68 1 75 3 69 1 76 4 70 1 77 4 71 1 78 4 72 1 79 5 73 1 80 6 74 1 81 7 75 1 82 7 76 1 83 7 77 1 84 8 78 1 85 9 79 1 86 11 80 1 87 11 81 1 88 12 82 1 89 13 83 1 90 13 84 1 91 14 85 1 92 15 86 1 93 15 87 1 94 16 88 1 95 18 89 1 96 18 90 1 97 18 91 1 98 19 92 1 99 20 93 1 100 21 94 1 101 21 95 1 102 21 96 1 103 22 97 1 104 23 98 1 105 24 99 1 106 26 100 1 107 26 101 1 108 28 102 1 109 29 103 1 110 31 104 1 111 32 105 1 112 37 106 1 113 38 107 1 114 38 108 1 115 38 109 1 116 39 110 1 117 41 111 1 118 42 112 1 119 42 113 1 120 43 114 1 121 44 115 1 122 45 116 1 123 46 117 1 124 46 118 1 125 46 119 1 126 49 120 1 127 50 121 1 128 50 122 1 129 51 123 1 130 52 124 1 131 53 125 1 132 54 126 1 133 54 127 1 134 54 128 1 135 56 129 1 136 56 130 1 137 57 131 1 138 57 132 1 139 57 133 1 140 59 134 1 141 59 135 1 142 59 136 1 143 61 137 1 144 61 138 1 145 61 139 1 @MOLECULE FDBD02011 140 146 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7968 3.9854 -0.2156 C.3 1 UNK1 -0.0650 2 C1 -0.9089 2.5170 -0.6304 C.3 1 UNK1 -0.0509 3 C2 -0.4923 2.3676 -2.0950 C.3 1 UNK1 -0.0171 4 C3 -1.4846 3.1170 -2.9865 C.3 1 UNK1 -0.0601 5 C4 -0.4844 0.8854 -2.4744 C.3 1 UNK1 0.0708 6 C5 0.0495 0.7264 -3.8968 C.3 1 UNK1 0.0011 7 C6 1.5666 0.9246 -3.8931 C.3 1 UNK1 -0.0566 8 C7 -0.2713 -0.6444 -4.4218 C.2 1 UNK1 -0.0777 9 C8 -1.1300 -1.4295 -3.8453 C.2 1 UNK1 -0.0290 10 C9 -1.8959 -1.0430 -2.6068 C.3 1 UNK1 0.1935 11 C10 -3.3560 -1.4529 -2.7933 C.3 1 UNK1 0.0426 12 C11 -4.1493 -1.2077 -1.5084 C.3 1 UNK1 0.1107 13 C12 -3.4702 -1.9183 -0.3412 C.3 1 UNK1 0.0113 14 C13 -2.0140 -1.4714 -0.2349 C.3 1 UNK1 0.0690 15 C14 -1.3125 -2.2739 0.8643 C.3 1 UNK1 -0.0078 16 C15 -1.6483 -1.7296 2.2275 C.2 1 UNK1 -0.0801 17 C16 -2.1428 -2.5350 3.1375 C.2 1 UNK1 -0.0475 18 C17 -2.3921 -3.9844 2.8032 C.3 1 UNK1 -0.0413 19 C18 -2.4477 -2.0294 4.5238 C.3 1 UNK1 0.0884 20 C19 -3.9206 -2.3013 4.8542 C.3 1 UNK1 0.0048 21 C20 -4.3237 -1.5059 6.0975 C.3 1 UNK1 -0.0563 22 C21 -4.7591 -1.8738 3.6826 C.2 1 UNK1 -0.0784 23 C22 -5.9643 -2.3810 3.4462 C.2 1 UNK1 -0.0652 24 C23 -6.6634 -1.9004 2.2436 C.2 1 UNK1 -0.0578 25 C24 -7.7930 -2.4286 1.8086 C.2 1 UNK1 -0.0094 26 C25 -8.6448 -3.5251 2.3877 C.3 1 UNK1 0.0724 27 O -9.8580 -3.6180 1.6421 O.3 1 UNK1 -0.3661 28 C26 -9.8412 -2.7217 0.5297 C.3 1 UNK1 0.1222 29 C27 -10.0485 -3.5011 -0.7650 C.3 1 UNK1 0.1052 30 C28 -9.6281 -2.6790 -1.9590 C.2 1 UNK1 -0.0450 31 C29 -8.4232 -2.1273 -1.9234 C.2 1 UNK1 -0.0658 32 C30 -7.6407 -2.4026 -0.6586 C.3 1 UNK1 0.1099 33 C31 -6.3424 -1.6445 -0.6476 C.2 1 UNK1 0.3175 34 O1 -6.0694 -0.9307 0.2882 O.2 1 UNK1 -0.2501 35 O2 -5.4866 -1.7587 -1.6736 O.3 1 UNK1 -0.4606 36 C32 -8.5003 -1.9924 0.5349 C.3 1 UNK1 0.1344 37 O3 -8.6944 -0.5819 0.5492 O.3 1 UNK1 -0.3804 38 C33 -10.5407 -2.4933 -3.1437 C.3 1 UNK1 -0.0413 39 O4 -9.2687 -4.6979 -0.7240 O.3 1 UNK1 -0.3848 40 O5 -2.1974 -0.6238 4.5841 O.3 1 UNK1 -0.3432 41 C34 -0.8621 -0.2870 4.9656 C.3 1 UNK1 0.1628 42 C35 -0.6729 1.2296 4.8770 C.3 1 UNK1 0.0273 43 C36 -1.6246 1.9135 5.8634 C.3 1 UNK1 0.0915 44 C37 -1.3555 1.3753 7.2720 C.3 1 UNK1 0.1137 45 C38 -1.5183 -0.1469 7.2681 C.3 1 UNK1 0.0875 46 C39 -1.1928 -0.6985 8.6576 C.3 1 UNK1 -0.0361 47 O6 -0.6269 -0.7177 6.3077 O.3 1 UNK1 -0.3456 48 O7 -2.2854 1.9539 8.1900 O.3 1 UNK1 -0.3429 49 C40 -1.8544 3.1968 8.7480 C.3 1 UNK1 0.1626 50 C41 -3.0297 3.8716 9.4601 C.3 1 UNK1 0.0268 51 C42 -3.4963 2.9804 10.6153 C.3 1 UNK1 0.0876 52 C43 -2.3157 2.7240 11.5569 C.3 1 UNK1 0.1062 53 C44 -1.1680 2.0936 10.7638 C.3 1 UNK1 0.0836 54 C45 0.0367 1.8893 11.6846 C.3 1 UNK1 -0.0365 55 O8 -0.8033 2.9590 9.6864 O.3 1 UNK1 -0.3461 56 N -1.8707 3.9919 12.1405 N.2 1 UNK1 -0.2465 57 C46 -1.8927 4.1561 13.4203 C.2 1 UNK1 0.1796 58 C47 -1.4349 5.4604 14.0206 C.3 1 UNK1 0.0112 59 O9 -2.3256 3.1601 14.2208 O.2 1 UNK1 -0.4958 60 O10 -4.5466 3.6350 11.3299 O.3 1 UNK1 -0.3774 61 C48 -5.8553 3.3445 10.8349 C.3 1 UNK1 0.0369 62 O11 -1.4048 3.3252 5.8390 O.3 1 UNK1 -0.3770 63 C49 -2.2072 4.0220 4.8837 C.3 1 UNK1 0.0369 64 O12 -1.3459 -1.7181 -1.4759 O.3 1 UNK1 -0.3413 65 O13 -1.8168 0.3682 -2.4059 O.3 1 UNK1 -0.3409 66 H -1.0881 4.0899 0.8087 H 1 UNK1 0.0230 67 H1 -1.4387 4.5800 -0.8315 H 1 UNK1 0.0230 68 H2 0.2149 4.3132 -0.3339 H 1 UNK1 0.0230 69 H3 -1.9206 2.1892 -0.5121 H 1 UNK1 0.0266 70 H4 -0.2670 1.9224 -0.0145 H 1 UNK1 0.0266 71 H5 0.4875 2.7756 -2.2305 H 1 UNK1 0.0323 72 H6 -2.4644 2.7090 -2.8510 H 1 UNK1 0.0233 73 H7 -1.1932 3.0125 -4.0108 H 1 UNK1 0.0233 74 H8 -1.4901 4.1536 -2.7212 H 1 UNK1 0.0233 75 H9 0.1431 0.3473 -1.7950 H 1 UNK1 0.0605 76 H10 -0.4124 1.4579 -4.5264 H 1 UNK1 0.0365 77 H11 2.0208 0.1898 -3.2617 H 1 UNK1 0.0236 78 H12 1.7976 1.9026 -3.5256 H 1 UNK1 0.0236 79 H13 1.9424 0.8201 -4.8895 H 1 UNK1 0.0236 80 H14 0.2093 -0.9746 -5.2733 H 1 UNK1 0.0574 81 H15 -1.2956 -2.3622 -4.2548 H 1 UNK1 0.0622 82 H16 -3.4009 -2.4926 -3.0419 H 1 UNK1 0.0357 83 H17 -3.7823 -0.8668 -3.5805 H 1 UNK1 0.0357 84 H18 -4.1963 -0.1571 -1.3113 H 1 UNK1 0.0736 85 H19 -3.5058 -2.9757 -0.5008 H 1 UNK1 0.0326 86 H20 -3.9809 -1.6713 0.5660 H 1 UNK1 0.0326 87 H21 -1.9838 -0.4271 -0.0037 H 1 UNK1 0.0601 88 H22 -0.2542 -2.2189 0.7165 H 1 UNK1 0.0332 89 H23 -1.6461 -3.2892 0.8109 H 1 UNK1 0.0332 90 H24 -1.4910 -0.7329 2.4439 H 1 UNK1 0.0573 91 H25 -2.1220 -4.1669 1.7841 H 1 UNK1 0.0275 92 H26 -3.4287 -4.2095 2.9432 H 1 UNK1 0.0275 93 H27 -1.8025 -4.6050 3.4451 H 1 UNK1 0.0275 94 H28 -1.8242 -2.5331 5.2326 H 1 UNK1 0.0650 95 H29 -4.0680 -3.3433 5.0478 H 1 UNK1 0.0369 96 H30 -4.1801 -0.4614 5.9148 H 1 UNK1 0.0236 97 H31 -3.7191 -1.8093 6.9266 H 1 UNK1 0.0236 98 H32 -5.3537 -1.6907 6.3207 H 1 UNK1 0.0236 99 H33 -4.3851 -1.1600 3.0379 H 1 UNK1 0.0576 100 H34 -6.3900 -3.0789 4.0761 H 1 UNK1 0.0615 101 H35 -6.2521 -1.1146 1.7160 H 1 UNK1 0.0619 102 H36 -8.8688 -3.3025 3.4100 H 1 UNK1 0.0608 103 H37 -8.1184 -4.4553 2.3364 H 1 UNK1 0.0608 104 H38 -10.6332 -2.0059 0.6020 H 1 UNK1 0.0658 105 H39 -11.0879 -3.7372 -0.8586 H 1 UNK1 0.0667 106 H40 -8.0490 -1.5557 -2.6969 H 1 UNK1 0.0581 107 H41 -7.4041 -3.4448 -0.6070 H 1 UNK1 0.0489 108 H42 -9.2415 -0.3385 1.3123 H 1 UNK1 0.2108 109 H43 -11.4582 -3.0167 -2.9727 H 1 UNK1 0.0275 110 H44 -10.0679 -2.8800 -4.0222 H 1 UNK1 0.0275 111 H45 -10.7441 -1.4513 -3.2774 H 1 UNK1 0.0275 112 H46 -8.3298 -4.4693 -0.6392 H 1 UNK1 0.2103 113 H47 -0.1709 -0.7721 4.3085 H 1 UNK1 0.0911 114 H48 -0.8898 1.5600 3.8827 H 1 UNK1 0.0340 115 H49 0.3385 1.4809 5.1198 H 1 UNK1 0.0340 116 H50 -2.6384 1.7108 5.5877 H 1 UNK1 0.0624 117 H51 -0.3599 1.6294 7.5706 H 1 UNK1 0.0649 118 H52 -2.5267 -0.3976 7.0127 H 1 UNK1 0.0621 119 H53 -0.1845 -0.4481 8.9135 H 1 UNK1 0.0255 120 H54 -1.3062 -1.7625 8.6545 H 1 UNK1 0.0255 121 H55 -1.8600 -0.2707 9.3764 H 1 UNK1 0.0255 122 H56 -1.4974 3.8337 7.9658 H 1 UNK1 0.0910 123 H57 -3.8342 4.0122 8.7688 H 1 UNK1 0.0340 124 H58 -2.7215 4.8227 9.8412 H 1 UNK1 0.0340 125 H59 -3.8593 2.0502 10.2308 H 1 UNK1 0.0619 126 H60 -2.6174 2.0611 12.3408 H 1 UNK1 0.0597 127 H61 -1.4812 1.1484 10.3723 H 1 UNK1 0.0616 128 H62 0.3504 2.8343 12.0765 H 1 UNK1 0.0255 129 H63 0.8389 1.4491 11.1300 H 1 UNK1 0.0255 130 H64 -0.2367 1.2417 12.4913 H 1 UNK1 0.0255 131 H65 -1.1297 6.1249 13.2394 H 1 UNK1 0.0324 132 H66 -0.6102 5.2804 14.6782 H 1 UNK1 0.0324 133 H67 -2.2397 5.9020 14.5704 H 1 UNK1 0.0324 134 H68 -2.6102 2.3492 13.8475 H 1 UNK1 0.2934 135 H69 -6.5822 3.8691 11.4191 H 1 UNK1 0.0524 136 H70 -6.0363 2.2920 10.9015 H 1 UNK1 0.0524 137 H71 -5.9273 3.6548 9.8134 H 1 UNK1 0.0524 138 H72 -1.9854 5.0679 4.9267 H 1 UNK1 0.0524 139 H73 -3.2422 3.8675 5.1068 H 1 UNK1 0.0524 140 H74 -1.9949 3.6524 3.9023 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 65 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 10 64 1 12 10 11 1 13 10 65 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 64 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 62 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 60 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 56 57 2 68 57 58 1 69 57 59 1 70 60 61 1 71 62 63 1 72 1 66 1 73 1 67 1 74 1 68 1 75 2 69 1 76 2 70 1 77 3 71 1 78 4 72 1 79 4 73 1 80 4 74 1 81 5 75 1 82 6 76 1 83 7 77 1 84 7 78 1 85 7 79 1 86 8 80 1 87 9 81 1 88 11 82 1 89 11 83 1 90 12 84 1 91 13 85 1 92 13 86 1 93 14 87 1 94 15 88 1 95 15 89 1 96 16 90 1 97 18 91 1 98 18 92 1 99 18 93 1 100 19 94 1 101 20 95 1 102 21 96 1 103 21 97 1 104 21 98 1 105 22 99 1 106 23 100 1 107 24 101 1 108 26 102 1 109 26 103 1 110 28 104 1 111 29 105 1 112 31 106 1 113 32 107 1 114 37 108 1 115 38 109 1 116 38 110 1 117 38 111 1 118 39 112 1 119 41 113 1 120 42 114 1 121 42 115 1 122 43 116 1 123 44 117 1 124 45 118 1 125 46 119 1 126 46 120 1 127 46 121 1 128 49 122 1 129 50 123 1 130 50 124 1 131 51 125 1 132 52 126 1 133 53 127 1 134 54 128 1 135 54 129 1 136 54 130 1 137 58 131 1 138 58 132 1 139 58 133 1 140 59 134 1 141 61 135 1 142 61 136 1 143 61 137 1 144 63 138 1 145 63 139 1 146 63 140 1 @MOLECULE FDBD02012 136 142 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9648 2.3907 0.0609 C.3 1 UNK1 -0.0650 2 C1 -1.2455 0.8894 -0.0299 C.3 1 UNK1 -0.0510 3 C2 -0.8726 0.3843 -1.4251 C.3 1 UNK1 -0.0174 4 C3 -1.7909 1.0312 -2.4639 C.3 1 UNK1 -0.0601 5 C4 -1.0350 -1.1362 -1.4773 C.3 1 UNK1 0.0671 6 C5 -0.5422 -1.6547 -2.8299 C.3 1 UNK1 -0.0170 7 C6 0.9551 -1.3726 -2.9685 C.3 1 UNK1 -0.0601 8 C7 -0.7860 -3.1607 -2.9234 C.3 1 UNK1 -0.0432 9 C8 -2.2678 -3.4555 -2.6801 C.3 1 UNK1 0.0019 10 C9 -2.6871 -2.8740 -1.3244 C.3 1 UNK1 0.1741 11 C10 -4.1831 -3.1145 -1.1302 C.3 1 UNK1 0.0387 12 C11 -4.6140 -2.6713 0.2677 C.3 1 UNK1 0.1103 13 C12 -3.7592 -3.3771 1.3193 C.3 1 UNK1 0.0113 14 C13 -2.2790 -3.1153 1.0403 C.3 1 UNK1 0.0687 15 C14 -1.4398 -3.9220 2.0346 C.3 1 UNK1 -0.0078 16 C15 -1.3468 -3.2092 3.3574 C.2 1 UNK1 -0.0801 17 C16 -1.7435 -3.8118 4.4528 C.2 1 UNK1 -0.0475 18 C17 -2.3115 -5.2067 4.3595 C.3 1 UNK1 -0.0413 19 C18 -1.6193 -3.1406 5.7952 C.3 1 UNK1 0.0884 20 C19 -2.9983 -3.0686 6.4625 C.3 1 UNK1 0.0048 21 C20 -2.9671 -2.0465 7.6006 C.3 1 UNK1 -0.0563 22 C21 -4.0054 -2.6453 5.4279 C.2 1 UNK1 -0.0784 23 C22 -5.2936 -2.9511 5.5333 C.2 1 UNK1 -0.0652 24 C23 -6.1868 -2.5095 4.4526 C.2 1 UNK1 -0.0578 25 C24 -7.4650 -2.8489 4.4005 C.2 1 UNK1 -0.0094 26 C25 -8.2865 -3.6708 5.3558 C.3 1 UNK1 0.0724 27 O -9.6410 -3.6925 4.9103 O.3 1 UNK1 -0.3661 28 C26 -9.7907 -2.9463 3.7014 C.3 1 UNK1 0.1222 29 C27 -10.4295 -3.8190 2.6251 C.3 1 UNK1 0.1052 30 C28 -10.2240 -3.2207 1.2548 C.2 1 UNK1 -0.0450 31 C29 -8.9868 -2.8798 0.9238 C.2 1 UNK1 -0.0658 32 C30 -7.9471 -3.1339 1.9937 C.3 1 UNK1 0.1099 33 C31 -6.6053 -2.5970 1.5803 C.2 1 UNK1 0.3175 34 O1 -6.0631 -1.7543 2.2554 O.2 1 UNK1 -0.2501 35 O2 -6.0066 -3.0450 0.4698 O.3 1 UNK1 -0.4606 36 C32 -8.4114 -2.4524 3.2808 C.3 1 UNK1 0.1344 37 O3 -8.4140 -1.0368 3.1207 O.3 1 UNK1 -0.3804 38 C33 -11.3758 -3.0202 0.3039 C.3 1 UNK1 -0.0413 39 O4 -9.8382 -5.1193 2.6627 O.3 1 UNK1 -0.3848 40 O5 -1.1057 -1.8186 5.6206 O.3 1 UNK1 -0.3432 41 C34 0.3203 -1.7384 5.6658 C.3 1 UNK1 0.1628 42 C35 0.7617 -0.3079 5.3457 C.3 1 UNK1 0.0273 43 C36 0.2087 0.6399 6.4145 C.3 1 UNK1 0.0915 44 C37 0.6929 0.1767 7.7919 C.3 1 UNK1 0.1137 45 C38 0.2542 -1.2726 8.0175 C.3 1 UNK1 0.0875 46 C39 0.7852 -1.7624 9.3662 C.3 1 UNK1 -0.0361 47 O6 0.7765 -2.0955 6.9722 O.3 1 UNK1 -0.3456 48 O7 0.1253 1.0116 8.8032 O.3 1 UNK1 -0.3429 49 C40 0.8971 2.1785 9.0943 C.3 1 UNK1 0.1626 50 C41 0.0661 3.1407 9.9471 C.3 1 UNK1 0.0272 51 C42 -0.2755 2.4653 11.2788 C.3 1 UNK1 0.0911 52 C43 1.0235 2.0460 11.9740 C.3 1 UNK1 0.1073 53 C44 1.8175 1.1261 11.0429 C.3 1 UNK1 0.0871 54 C45 3.1442 0.7508 11.7061 C.3 1 UNK1 -0.0361 55 O8 2.0751 1.8041 9.8114 O.3 1 UNK1 -0.3456 56 O9 0.7147 1.3514 13.1841 O.3 1 UNK1 -0.3867 57 O10 -0.9903 3.3818 12.1101 O.3 1 UNK1 -0.3770 58 C46 -2.4088 3.3319 11.9446 C.3 1 UNK1 0.0369 59 O11 0.6748 1.9673 6.1636 O.3 1 UNK1 -0.3770 60 C47 -0.1839 2.7346 5.3175 C.3 1 UNK1 0.0369 61 O12 -1.9601 -3.5311 -0.2868 O.3 1 UNK1 -0.3448 62 O13 -2.4129 -1.4733 -1.3067 O.3 1 UNK1 -0.3447 63 H -1.2256 2.7439 1.0367 H 1 UNK1 0.0230 64 H1 -1.5473 2.9075 -0.6730 H 1 UNK1 0.0230 65 H2 0.0748 2.5706 -0.1175 H 1 UNK1 0.0230 66 H3 -2.2851 0.7095 0.1485 H 1 UNK1 0.0266 67 H4 -0.6630 0.3726 0.7040 H 1 UNK1 0.0266 68 H5 0.1439 0.6419 -1.6378 H 1 UNK1 0.0323 69 H6 -2.8074 0.7735 -2.2511 H 1 UNK1 0.0233 70 H7 -1.5302 0.6780 -3.4397 H 1 UNK1 0.0233 71 H8 -1.6774 2.0945 -2.4274 H 1 UNK1 0.0233 72 H9 -0.4603 -1.5852 -0.6944 H 1 UNK1 0.0602 73 H10 -1.0750 -1.1595 -3.6147 H 1 UNK1 0.0323 74 H11 1.4857 -1.8687 -2.1829 H 1 UNK1 0.0233 75 H12 1.1268 -0.3184 -2.9046 H 1 UNK1 0.0233 76 H13 1.2999 -1.7334 -3.9150 H 1 UNK1 0.0233 77 H14 -0.1968 -3.6636 -2.1853 H 1 UNK1 0.0270 78 H15 -0.5097 -3.5062 -3.8977 H 1 UNK1 0.0270 79 H16 -2.4257 -4.5138 -2.6788 H 1 UNK1 0.0317 80 H17 -2.8531 -3.0093 -3.4568 H 1 UNK1 0.0317 81 H18 -4.3916 -4.1571 -1.2499 H 1 UNK1 0.0353 82 H19 -4.7245 -2.5468 -1.8579 H 1 UNK1 0.0353 83 H20 -4.4931 -1.6121 0.3596 H 1 UNK1 0.0736 84 H21 -3.9473 -4.4298 1.2825 H 1 UNK1 0.0326 85 H22 -4.0089 -3.0012 2.2895 H 1 UNK1 0.0326 86 H23 -2.0716 -2.0707 1.1439 H 1 UNK1 0.0601 87 H24 -0.4552 -4.0535 1.6370 H 1 UNK1 0.0332 88 H25 -1.9091 -4.8712 2.1887 H 1 UNK1 0.0332 89 H26 -0.9718 -2.2488 3.4022 H 1 UNK1 0.0573 90 H27 -2.3235 -5.5192 3.3362 H 1 UNK1 0.0275 91 H28 -3.3093 -5.2121 4.7458 H 1 UNK1 0.0275 92 H29 -1.7044 -5.8779 4.9303 H 1 UNK1 0.0275 93 H30 -0.9532 -3.7042 6.4145 H 1 UNK1 0.0650 94 H31 -3.2633 -4.0244 6.8638 H 1 UNK1 0.0369 95 H32 -2.7029 -1.0860 7.2102 H 1 UNK1 0.0236 96 H33 -2.2437 -2.3465 8.3297 H 1 UNK1 0.0236 97 H34 -3.9330 -1.9923 8.0579 H 1 UNK1 0.0236 98 H35 -3.6855 -2.1009 4.6116 H 1 UNK1 0.0576 99 H36 -5.6539 -3.4790 6.3436 H 1 UNK1 0.0615 100 H37 -5.8020 -1.9112 3.7050 H 1 UNK1 0.0619 101 H38 -8.2381 -3.2382 6.3333 H 1 UNK1 0.0608 102 H39 -7.9038 -4.6694 5.3920 H 1 UNK1 0.0608 103 H40 -10.4358 -2.1055 3.8488 H 1 UNK1 0.0658 104 H41 -11.4804 -3.8823 2.8163 H 1 UNK1 0.0667 105 H42 -8.7503 -2.4719 0.0058 H 1 UNK1 0.0581 106 H43 -7.8406 -4.1877 2.1456 H 1 UNK1 0.0489 107 H44 -8.7104 -0.6188 3.9443 H 1 UNK1 0.2108 108 H45 -12.2808 -3.3590 0.7634 H 1 UNK1 0.0275 109 H46 -11.2000 -3.5783 -0.5919 H 1 UNK1 0.0275 110 H47 -11.4644 -1.9810 0.0651 H 1 UNK1 0.0275 111 H48 -8.8868 -5.0470 2.4880 H 1 UNK1 0.2103 112 H49 0.7378 -2.4105 4.9455 H 1 UNK1 0.0911 113 H50 0.3851 -0.0234 4.3854 H 1 UNK1 0.0340 114 H51 1.8303 -0.2547 5.3357 H 1 UNK1 0.0340 115 H52 -0.8609 0.6317 6.3869 H 1 UNK1 0.0624 116 H53 1.7599 0.2407 7.8390 H 1 UNK1 0.0649 117 H54 -0.8144 -1.3269 8.0145 H 1 UNK1 0.0621 118 H55 1.8538 -1.7083 9.3697 H 1 UNK1 0.0255 119 H56 0.4788 -2.7755 9.5235 H 1 UNK1 0.0255 120 H57 0.3943 -1.1460 10.1486 H 1 UNK1 0.0255 121 H58 1.1737 2.6599 8.1796 H 1 UNK1 0.0910 122 H59 -0.8369 3.3891 9.4296 H 1 UNK1 0.0340 123 H60 0.6255 4.0343 10.1299 H 1 UNK1 0.0340 124 H61 -0.8841 1.6032 11.1016 H 1 UNK1 0.0624 125 H62 1.6056 2.9139 12.2037 H 1 UNK1 0.0645 126 H63 1.2520 0.2384 10.8504 H 1 UNK1 0.0621 127 H64 3.7102 1.6382 11.8989 H 1 UNK1 0.0255 128 H65 3.6992 0.1082 11.0550 H 1 UNK1 0.0255 129 H66 2.9511 0.2436 12.6282 H 1 UNK1 0.0255 130 H67 0.1869 0.5638 12.9792 H 1 UNK1 0.2100 131 H68 -2.8693 4.0434 12.5977 H 1 UNK1 0.0524 132 H69 -2.7612 2.3498 12.1816 H 1 UNK1 0.0524 133 H70 -2.6580 3.5651 10.9305 H 1 UNK1 0.0524 134 H71 0.2318 3.7107 5.1784 H 1 UNK1 0.0524 135 H72 -1.1491 2.8194 5.7716 H 1 UNK1 0.0524 136 H73 -0.2775 2.2483 4.3690 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 62 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 61 1 12 10 11 1 13 10 62 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 61 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 59 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 57 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 57 58 1 68 59 60 1 69 1 63 1 70 1 64 1 71 1 65 1 72 2 66 1 73 2 67 1 74 3 68 1 75 4 69 1 76 4 70 1 77 4 71 1 78 5 72 1 79 6 73 1 80 7 74 1 81 7 75 1 82 7 76 1 83 8 77 1 84 8 78 1 85 9 79 1 86 9 80 1 87 11 81 1 88 11 82 1 89 12 83 1 90 13 84 1 91 13 85 1 92 14 86 1 93 15 87 1 94 15 88 1 95 16 89 1 96 18 90 1 97 18 91 1 98 18 92 1 99 19 93 1 100 20 94 1 101 21 95 1 102 21 96 1 103 21 97 1 104 22 98 1 105 23 99 1 106 24 100 1 107 26 101 1 108 26 102 1 109 28 103 1 110 29 104 1 111 31 105 1 112 32 106 1 113 37 107 1 114 38 108 1 115 38 109 1 116 38 110 1 117 39 111 1 118 41 112 1 119 42 113 1 120 42 114 1 121 43 115 1 122 44 116 1 123 45 117 1 124 46 118 1 125 46 119 1 126 46 120 1 127 49 121 1 128 50 122 1 129 50 123 1 130 51 124 1 131 52 125 1 132 53 126 1 133 54 127 1 134 54 128 1 135 54 129 1 136 56 130 1 137 58 131 1 138 58 132 1 139 58 133 1 140 60 134 1 141 60 135 1 142 60 136 1 @MOLECULE FDBD02013 118 124 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8606 7.0355 0.4639 C.3 1 UNK1 -0.0563 2 C1 11.3765 6.7722 0.1683 C.3 1 UNK1 0.0048 3 C2 10.5059 7.8949 0.7269 C.2 1 UNK1 -0.0784 4 C3 9.5659 8.5895 0.0675 C.2 1 UNK1 -0.0652 5 C4 8.6669 9.5290 0.6981 C.2 1 UNK1 -0.0578 6 C5 7.8267 10.3358 0.0237 C.2 1 UNK1 -0.0091 7 C6 7.7831 10.5198 -1.4683 C.3 1 UNK1 0.0728 8 O 7.0041 11.6938 -1.7108 O.3 1 UNK1 -0.3627 9 C7 6.9900 12.4283 -0.4875 C.3 1 UNK1 0.1376 10 C8 5.8763 13.4725 -0.5071 C.2 1 UNK1 0.1143 11 N 5.9984 14.6326 -1.1004 N.2 1 UNK1 -0.0891 12 O1 7.2578 14.7917 -1.6888 O.2 1 UNK1 -0.4089 13 C9 4.5703 13.1413 0.1411 C.2 1 UNK1 -0.0264 14 C10 4.4148 11.9710 0.7785 C.2 1 UNK1 -0.0625 15 C11 5.4884 10.9332 1.0029 C.3 1 UNK1 0.1105 16 C12 4.9912 9.5369 0.5999 C.2 1 UNK1 0.3175 17 O2 4.6056 8.7372 1.4413 O.2 1 UNK1 -0.2501 18 O3 4.8966 9.3117 -0.7454 O.3 1 UNK1 -0.4606 19 C13 4.2649 8.0524 -1.1102 C.3 1 UNK1 0.1103 20 C14 5.2037 6.8560 -0.9409 C.3 1 UNK1 0.0113 21 C15 6.2976 6.8664 -2.0053 C.3 1 UNK1 0.0687 22 C16 7.1949 5.6083 -1.9124 C.3 1 UNK1 -0.0078 23 C17 8.6512 5.9804 -2.0933 C.2 1 UNK1 -0.0801 24 C18 9.6742 5.5742 -1.3089 C.2 1 UNK1 -0.0475 25 C19 9.4906 4.4482 -0.3163 C.3 1 UNK1 -0.0413 26 C20 11.0735 6.2492 -1.2986 C.3 1 UNK1 0.0884 27 O4 11.1246 7.2450 -2.3418 O.3 1 UNK1 -0.3432 28 C21 12.3490 7.9531 -2.4691 C.3 1 UNK1 0.1628 29 C22 12.2750 8.9545 -3.6138 C.3 1 UNK1 0.0272 30 C23 13.5562 9.7991 -3.6299 C.3 1 UNK1 0.0911 31 C24 14.8106 8.8940 -3.6568 C.3 1 UNK1 0.1073 32 C25 14.6961 7.7505 -2.6314 C.3 1 UNK1 0.0871 33 C26 15.7971 6.7133 -2.8388 C.3 1 UNK1 -0.0361 34 O5 13.4420 7.0727 -2.7108 O.3 1 UNK1 -0.3456 35 O6 15.9780 9.6700 -3.3421 O.3 1 UNK1 -0.3867 36 O7 13.4650 10.6747 -4.7684 O.3 1 UNK1 -0.3770 37 C27 14.5516 11.5853 -4.8916 C.3 1 UNK1 0.0369 38 O8 5.7382 6.8857 -3.3169 O.3 1 UNK1 -0.3448 39 C28 4.8448 7.9653 -3.6145 C.3 1 UNK1 0.1741 40 C29 4.2193 7.5601 -4.9569 C.3 1 UNK1 0.0019 41 C30 5.1732 7.7170 -6.1345 C.3 1 UNK1 -0.0432 42 C31 6.1024 8.9309 -6.0269 C.3 1 UNK1 -0.0170 43 C32 7.5591 8.4708 -5.8744 C.3 1 UNK1 -0.0601 44 C33 5.7261 9.8940 -4.8808 C.3 1 UNK1 0.0673 45 C34 4.5687 10.8947 -5.2133 C.3 1 UNK1 -0.0143 46 C35 4.9855 11.8534 -6.3566 C.3 1 UNK1 -0.0479 47 C36 3.9504 12.9355 -6.6604 C.3 1 UNK1 -0.0527 48 C37 3.5450 13.7091 -5.4144 C.3 1 UNK1 -0.0530 49 C38 3.0718 12.7593 -4.3227 C.3 1 UNK1 -0.0527 50 C39 4.1526 11.7313 -3.9819 C.3 1 UNK1 -0.0479 51 O9 5.5299 9.2091 -3.6435 O.3 1 UNK1 -0.3447 52 C40 3.7389 8.0707 -2.5499 C.3 1 UNK1 0.0387 53 C41 6.9180 11.3793 0.6250 C.3 1 UNK1 0.1373 54 O10 7.5413 11.9093 1.8154 O.3 1 UNK1 -0.3801 55 C42 3.4895 14.1778 0.0567 C.3 1 UNK1 -0.0381 56 H 12.9676 7.3831 1.4702 H 1 UNK1 0.0236 57 H1 13.2326 7.7776 -0.2112 H 1 UNK1 0.0236 58 H2 13.4155 6.1292 0.3387 H 1 UNK1 0.0236 59 H3 11.0692 5.9068 0.7174 H 1 UNK1 0.0369 60 H4 10.6562 8.1463 1.7165 H 1 UNK1 0.0576 61 H5 9.4799 8.4441 -0.9506 H 1 UNK1 0.0615 62 H6 8.6693 9.5847 1.7286 H 1 UNK1 0.0619 63 H7 7.3260 9.6708 -1.9321 H 1 UNK1 0.0608 64 H8 8.7680 10.6187 -1.8746 H 1 UNK1 0.0608 65 H9 7.8671 13.0188 -0.3235 H 1 UNK1 0.0696 66 H10 7.4653 15.5837 -2.1445 H 1 UNK1 0.3278 67 H11 3.4750 11.7608 1.1495 H 1 UNK1 0.0584 68 H12 5.6632 10.8258 2.0530 H 1 UNK1 0.0490 69 H13 3.4421 7.9410 -0.4352 H 1 UNK1 0.0736 70 H14 4.6382 5.9519 -1.0287 H 1 UNK1 0.0326 71 H15 5.6643 6.9169 0.0230 H 1 UNK1 0.0326 72 H16 6.8768 7.7483 -1.8276 H 1 UNK1 0.0601 73 H17 6.9108 4.9161 -2.6773 H 1 UNK1 0.0332 74 H18 7.0688 5.1641 -0.9471 H 1 UNK1 0.0332 75 H19 8.8834 6.5991 -2.8859 H 1 UNK1 0.0573 76 H20 8.4998 4.0538 -0.4036 H 1 UNK1 0.0275 77 H21 9.6405 4.8195 0.6760 H 1 UNK1 0.0275 78 H22 10.2016 3.6747 -0.5189 H 1 UNK1 0.0275 79 H23 11.8630 5.5640 -1.5270 H 1 UNK1 0.0650 80 H24 12.5086 8.4644 -1.5428 H 1 UNK1 0.0911 81 H25 11.4274 9.5929 -3.4764 H 1 UNK1 0.0340 82 H26 12.1775 8.4320 -4.5424 H 1 UNK1 0.0340 83 H27 13.6536 10.3863 -2.7407 H 1 UNK1 0.0624 84 H28 14.8896 8.4773 -4.6391 H 1 UNK1 0.0645 85 H29 14.7890 8.2119 -1.6705 H 1 UNK1 0.0621 86 H30 15.6868 6.2642 -3.8037 H 1 UNK1 0.0255 87 H31 15.7232 5.9588 -2.0837 H 1 UNK1 0.0255 88 H32 16.7529 7.1900 -2.7744 H 1 UNK1 0.0255 89 H33 15.8896 10.0397 -2.4497 H 1 UNK1 0.2100 90 H34 14.4082 12.1966 -5.7580 H 1 UNK1 0.0524 91 H35 15.4661 11.0383 -4.9884 H 1 UNK1 0.0524 92 H36 14.5975 12.2057 -4.0210 H 1 UNK1 0.0524 93 H37 3.3602 8.1737 -5.1309 H 1 UNK1 0.0317 94 H38 3.9650 6.5230 -4.8893 H 1 UNK1 0.0317 95 H39 4.5919 7.8164 -7.0273 H 1 UNK1 0.0270 96 H40 5.7983 6.8487 -6.1442 H 1 UNK1 0.0270 97 H41 5.9860 9.4824 -6.9364 H 1 UNK1 0.0323 98 H42 7.6658 7.9206 -4.9629 H 1 UNK1 0.0233 99 H43 8.2026 9.3254 -5.8526 H 1 UNK1 0.0233 100 H44 7.8241 7.8457 -6.7014 H 1 UNK1 0.0233 101 H45 6.5833 10.5232 -4.7613 H 1 UNK1 0.0602 102 H46 3.7309 10.3042 -5.5205 H 1 UNK1 0.0326 103 H47 5.1391 11.2746 -7.2434 H 1 UNK1 0.0269 104 H48 5.8752 12.3537 -6.0357 H 1 UNK1 0.0269 105 H49 3.0802 12.4727 -7.0770 H 1 UNK1 0.0265 106 H50 4.3905 13.6273 -7.3479 H 1 UNK1 0.0265 107 H51 2.7517 14.3832 -5.6619 H 1 UNK1 0.0265 108 H52 4.3940 14.2518 -5.0545 H 1 UNK1 0.0265 109 H53 2.1957 12.2465 -4.6610 H 1 UNK1 0.0265 110 H54 2.8567 13.3309 -3.4441 H 1 UNK1 0.0265 111 H55 3.7760 11.0719 -3.2281 H 1 UNK1 0.0269 112 H56 5.0154 12.2623 -3.6376 H 1 UNK1 0.0269 113 H57 3.0696 7.2454 -2.6754 H 1 UNK1 0.0353 114 H58 3.2555 9.0143 -2.6939 H 1 UNK1 0.0353 115 H59 7.4987 11.2485 2.5243 H 1 UNK1 0.2108 116 H60 3.8458 15.0203 -0.4984 H 1 UNK1 0.0278 117 H61 3.2170 14.4901 1.0432 H 1 UNK1 0.0278 118 H62 2.6346 13.7625 -0.4348 H 1 UNK1 0.0278 @BOND 1 2 3 1 2 3 4 2 3 4 5 1 4 5 6 2 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 2 10 11 12 1 11 10 13 1 12 13 14 2 13 14 15 1 14 15 16 1 15 16 17 2 16 16 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 2 23 24 25 1 24 24 26 1 25 2 26 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 32 1 31 32 33 1 32 32 34 1 33 28 34 1 34 30 36 1 35 36 37 1 36 21 38 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 42 44 1 43 45 46 1 44 46 47 1 45 47 48 1 46 48 49 1 47 49 50 1 48 45 50 1 49 44 51 1 50 39 51 1 51 39 52 1 52 19 52 1 53 15 53 1 54 6 53 1 55 9 53 1 56 53 54 1 57 13 55 1 58 2 1 1 59 26 27 1 60 31 35 1 61 44 45 1 62 1 56 1 63 1 57 1 64 1 58 1 65 2 59 1 66 3 60 1 67 4 61 1 68 5 62 1 69 7 63 1 70 7 64 1 71 9 65 1 72 12 66 1 73 14 67 1 74 15 68 1 75 19 69 1 76 20 70 1 77 20 71 1 78 21 72 1 79 22 73 1 80 22 74 1 81 23 75 1 82 25 76 1 83 25 77 1 84 25 78 1 85 26 79 1 86 28 80 1 87 29 81 1 88 29 82 1 89 30 83 1 90 31 84 1 91 32 85 1 92 33 86 1 93 33 87 1 94 33 88 1 95 35 89 1 96 37 90 1 97 37 91 1 98 37 92 1 99 40 93 1 100 40 94 1 101 41 95 1 102 41 96 1 103 42 97 1 104 43 98 1 105 43 99 1 106 43 100 1 107 44 101 1 108 45 102 1 109 46 103 1 110 46 104 1 111 47 105 1 112 47 106 1 113 48 107 1 114 48 108 1 115 49 109 1 116 49 110 1 117 50 111 1 118 50 112 1 119 52 113 1 120 52 114 1 121 54 115 1 122 55 116 1 123 55 117 1 124 55 118 1 @MOLECULE FDBD02014 105 110 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2184 0.7694 -0.5539 C.3 1 UNK1 -0.0629 2 C1 1.5979 -0.7009 -0.7412 C.3 1 UNK1 -0.0291 3 C2 2.3300 -0.8728 -2.0736 C.3 1 UNK1 0.0643 4 C3 2.5969 -2.3592 -2.3198 C.3 1 UNK1 -0.0173 5 C4 1.2651 -3.0997 -2.4570 C.3 1 UNK1 -0.0601 6 C5 3.4079 -2.5306 -3.6040 C.3 1 UNK1 -0.0432 7 C6 4.6933 -1.7052 -3.5116 C.3 1 UNK1 0.0019 8 C7 4.3388 -0.2400 -3.2300 C.3 1 UNK1 0.1740 9 C8 5.6336 0.5549 -3.0702 C.3 1 UNK1 0.0387 10 C9 5.3260 2.0449 -2.9235 C.3 1 UNK1 0.1103 11 C10 4.4834 2.5169 -4.1075 C.3 1 UNK1 0.0113 12 C11 3.2248 1.6562 -4.2198 C.3 1 UNK1 0.0687 13 C12 2.4544 2.0711 -5.4761 C.3 1 UNK1 -0.0078 14 C13 1.6259 3.3004 -5.2133 C.2 1 UNK1 -0.0791 15 C14 1.7944 4.3710 -5.9521 C.2 1 UNK1 -0.0359 16 C15 2.8395 4.3557 -7.0405 C.3 1 UNK1 -0.0403 17 C16 0.9480 5.5987 -5.7420 C.3 1 UNK1 0.1302 18 C17 1.8532 6.8042 -5.4598 C.3 1 UNK1 0.0156 19 C18 1.0273 7.9359 -4.8449 C.3 1 UNK1 -0.0552 20 C19 2.9262 6.3772 -4.4954 C.2 1 UNK1 -0.0774 21 C20 4.1008 6.9938 -4.4313 C.2 1 UNK1 -0.0652 22 C21 5.0866 6.4785 -3.4704 C.2 1 UNK1 -0.0578 23 C22 6.3225 6.9462 -3.3967 C.2 1 UNK1 -0.0094 24 C23 6.9866 8.0492 -4.1748 C.3 1 UNK1 0.0724 25 O 8.3100 8.2410 -3.6795 O.3 1 UNK1 -0.3661 26 C24 8.5938 7.3262 -2.6196 C.3 1 UNK1 0.1222 27 C25 9.8582 6.5340 -2.9384 C.3 1 UNK1 0.1052 28 C26 9.9540 5.3015 -2.0727 C.2 1 UNK1 -0.0450 29 C27 8.8914 4.5108 -2.0277 C.2 1 UNK1 -0.0658 30 C28 7.7139 4.9768 -2.8562 C.3 1 UNK1 0.1099 31 C29 6.5179 4.0923 -2.6393 C.2 1 UNK1 0.3175 32 O1 5.4926 4.5657 -2.2095 O.2 1 UNK1 -0.2501 33 O2 6.5801 2.7844 -2.9180 O.3 1 UNK1 -0.4606 34 C30 7.3848 6.4135 -2.4510 C.3 1 UNK1 0.1344 35 O3 6.9098 6.4549 -1.1085 O.3 1 UNK1 -0.3804 36 C31 11.2041 4.9834 -1.2935 C.3 1 UNK1 -0.0413 37 O4 9.8327 6.1414 -4.3122 O.3 1 UNK1 -0.3848 38 O5 0.1613 5.8539 -6.9354 O.3 1 UNK1 -0.4517 39 C32 -1.0541 5.2771 -7.0016 C.2 1 UNK1 0.3621 40 O6 -1.4460 4.5803 -6.0876 O.2 1 UNK1 -0.2431 41 C33 -1.9122 5.4928 -8.1885 C.2 1 UNK1 0.1933 42 N -1.4505 6.1459 -9.2153 N.2 1 UNK1 -0.0775 43 O7 -0.1275 6.6502 -9.1970 O.2 1 UNK1 -0.3964 44 C34 0.2461 7.3452 -10.3884 C.3 1 UNK1 0.1072 45 C35 -3.2967 4.9650 -8.2076 C.ar 1 UNK1 0.0106 46 C36 -4.0150 4.8408 -7.0187 C.ar 1 UNK1 -0.0522 47 C37 -5.3040 4.3491 -7.0429 C.ar 1 UNK1 -0.0611 48 C38 -5.8838 3.9793 -8.2434 C.ar 1 UNK1 -0.0617 49 C39 -5.1763 4.1002 -9.4260 C.ar 1 UNK1 -0.0611 50 C40 -3.8886 4.5959 -9.4152 C.ar 1 UNK1 -0.0522 51 O8 3.5917 0.2817 -4.3284 O.3 1 UNK1 -0.3448 52 O9 3.5692 -0.1630 -2.0302 O.3 1 UNK1 -0.3450 53 H 0.7064 0.8897 0.3779 H 1 UNK1 0.0231 54 H1 0.5790 1.0775 -1.3546 H 1 UNK1 0.0231 55 H2 2.1044 1.3693 -0.5540 H 1 UNK1 0.0231 56 H3 0.7119 -1.3008 -0.7411 H 1 UNK1 0.0288 57 H4 2.2373 -1.0090 0.0595 H 1 UNK1 0.0288 58 H5 1.7263 -0.4845 -2.8671 H 1 UNK1 0.0599 59 H6 3.1481 -2.7615 -1.4956 H 1 UNK1 0.0323 60 H7 0.7157 -2.6958 -3.2816 H 1 UNK1 0.0233 61 H8 0.6971 -2.9816 -1.5579 H 1 UNK1 0.0233 62 H9 1.4511 -4.1395 -2.6274 H 1 UNK1 0.0233 63 H10 2.8285 -2.1955 -4.4388 H 1 UNK1 0.0270 64 H11 3.6565 -3.5633 -3.7329 H 1 UNK1 0.0270 65 H12 5.2276 -1.7718 -4.4363 H 1 UNK1 0.0317 66 H13 5.3048 -2.0836 -2.7192 H 1 UNK1 0.0317 67 H14 6.2489 0.4046 -3.9326 H 1 UNK1 0.0353 68 H15 6.1439 0.2166 -2.1927 H 1 UNK1 0.0353 69 H16 4.7892 2.2108 -2.0129 H 1 UNK1 0.0736 70 H17 5.0550 2.4303 -5.0078 H 1 UNK1 0.0326 71 H18 4.2020 3.5383 -3.9574 H 1 UNK1 0.0326 72 H19 2.6156 1.7928 -3.3508 H 1 UNK1 0.0601 73 H20 1.8097 1.2703 -5.7727 H 1 UNK1 0.0332 74 H21 3.1571 2.2905 -6.2526 H 1 UNK1 0.0332 75 H22 0.9272 3.3007 -4.4538 H 1 UNK1 0.0574 76 H23 3.3390 3.4095 -7.0420 H 1 UNK1 0.0276 77 H24 3.5513 5.1345 -6.8625 H 1 UNK1 0.0276 78 H25 2.3692 4.5123 -7.9888 H 1 UNK1 0.0276 79 H26 0.2943 5.4418 -4.9095 H 1 UNK1 0.0788 80 H27 2.2947 7.1539 -6.3696 H 1 UNK1 0.0380 81 H28 0.5806 7.5970 -3.9336 H 1 UNK1 0.0237 82 H29 0.2601 8.2305 -5.5301 H 1 UNK1 0.0237 83 H30 1.6636 8.7716 -4.6410 H 1 UNK1 0.0237 84 H31 2.7440 5.5810 -3.8646 H 1 UNK1 0.0576 85 H32 4.3134 7.8044 -5.0336 H 1 UNK1 0.0615 86 H33 4.8038 5.7221 -2.8278 H 1 UNK1 0.0619 87 H34 6.4273 8.9543 -4.0612 H 1 UNK1 0.0608 88 H35 7.0252 7.7854 -5.2110 H 1 UNK1 0.0608 89 H36 8.7719 7.8476 -1.7024 H 1 UNK1 0.0658 90 H37 10.7078 7.1548 -2.7444 H 1 UNK1 0.0667 91 H38 8.8687 3.6429 -1.4698 H 1 UNK1 0.0581 92 H39 7.9666 4.9295 -3.8949 H 1 UNK1 0.0489 93 H40 6.7054 7.3716 -0.8660 H 1 UNK1 0.2108 94 H41 11.9364 5.7438 -1.4681 H 1 UNK1 0.0275 95 H42 11.5903 4.0369 -1.6097 H 1 UNK1 0.0275 96 H43 10.9732 4.9436 -0.2495 H 1 UNK1 0.0275 97 H44 9.0584 5.5798 -4.4737 H 1 UNK1 0.2103 98 H45 1.2537 7.6935 -10.2970 H 1 UNK1 0.0687 99 H46 -0.4078 8.1794 -10.5346 H 1 UNK1 0.0687 100 H47 0.1722 6.6830 -11.2257 H 1 UNK1 0.0687 101 H48 -3.5833 5.1161 -6.1226 H 1 UNK1 0.0624 102 H49 -5.8366 4.2570 -6.1638 H 1 UNK1 0.0618 103 H50 -6.8480 3.6118 -8.2567 H 1 UNK1 0.0618 104 H51 -5.6124 3.8191 -10.3181 H 1 UNK1 0.0618 105 H52 -3.3646 4.6933 -10.2989 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 52 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 51 1 10 8 9 1 11 8 52 1 12 9 10 1 13 10 33 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 51 1 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 1 23 17 38 1 24 18 19 1 25 18 20 1 26 20 21 2 27 21 22 1 28 22 23 2 29 23 34 1 30 23 24 1 31 24 25 1 32 25 26 1 33 26 34 1 34 26 27 1 35 27 28 1 36 27 37 1 37 28 29 2 38 28 36 1 39 29 30 1 40 30 31 1 41 30 34 1 42 31 32 2 43 31 33 1 44 34 35 1 45 38 39 1 46 39 40 2 47 39 41 1 48 41 42 2 49 41 45 1 50 42 43 1 51 43 44 1 52 45 50 ar 53 45 46 ar 54 46 47 ar 55 47 48 ar 56 48 49 ar 57 49 50 ar 58 1 53 1 59 1 54 1 60 1 55 1 61 2 56 1 62 2 57 1 63 3 58 1 64 4 59 1 65 5 60 1 66 5 61 1 67 5 62 1 68 6 63 1 69 6 64 1 70 7 65 1 71 7 66 1 72 9 67 1 73 9 68 1 74 10 69 1 75 11 70 1 76 11 71 1 77 12 72 1 78 13 73 1 79 13 74 1 80 14 75 1 81 16 76 1 82 16 77 1 83 16 78 1 84 17 79 1 85 18 80 1 86 19 81 1 87 19 82 1 88 19 83 1 89 20 84 1 90 21 85 1 91 22 86 1 92 24 87 1 93 24 88 1 94 26 89 1 95 27 90 1 96 29 91 1 97 30 92 1 98 35 93 1 99 36 94 1 100 36 95 1 101 36 96 1 102 37 97 1 103 44 98 1 104 44 99 1 105 44 100 1 106 46 101 1 107 47 102 1 108 48 103 1 109 49 104 1 110 50 105 1 @MOLECULE FDBD02015 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1751 1.7042 0.1427 C.3 1 UNK1 -0.0629 2 C1 0.2575 0.1774 0.1970 C.3 1 UNK1 -0.0291 3 C2 0.9747 -0.3393 -1.0518 C.3 1 UNK1 0.0643 4 C3 0.9452 -1.8691 -1.0596 C.3 1 UNK1 -0.0173 5 C4 -0.5038 -2.3499 -1.1604 C.3 1 UNK1 -0.0601 6 C5 1.7385 -2.3930 -2.2564 C.3 1 UNK1 -0.0432 7 C6 3.1601 -1.8281 -2.2152 C.3 1 UNK1 0.0019 8 C7 3.0987 -0.2962 -2.1742 C.3 1 UNK1 0.1740 9 C8 4.5217 0.2478 -2.0613 C.3 1 UNK1 0.0387 10 C9 4.5147 1.7735 -2.1546 C.3 1 UNK1 0.1103 11 C10 3.8144 2.2086 -3.4410 C.3 1 UNK1 0.0113 12 C11 2.4124 1.6012 -3.4952 C.3 1 UNK1 0.0687 13 C12 1.7733 1.9556 -4.8405 C.3 1 UNK1 -0.0079 14 C13 1.2009 3.3478 -4.8099 C.2 1 UNK1 -0.0826 15 C14 1.5991 4.2366 -5.6885 C.2 1 UNK1 -0.0759 16 C15 2.6478 3.8491 -6.7020 C.3 1 UNK1 -0.0438 17 C16 1.0102 5.6224 -5.7107 C.3 1 UNK1 -0.0260 18 C17 2.1306 6.6587 -5.5598 C.3 1 UNK1 -0.0218 19 C18 1.5322 8.0109 -5.1668 C.3 1 UNK1 -0.0587 20 C19 3.0712 6.1882 -4.4838 C.2 1 UNK1 -0.0809 21 C20 4.3434 6.5680 -4.4457 C.2 1 UNK1 -0.0653 22 C21 5.1810 6.0283 -3.3651 C.2 1 UNK1 -0.0578 23 C22 6.4832 6.2535 -3.2920 C.2 1 UNK1 -0.0094 24 C23 7.3743 7.0715 -4.1863 C.3 1 UNK1 0.0724 25 O 8.6961 7.0784 -3.6512 O.3 1 UNK1 -0.3661 26 C24 8.7638 6.3033 -2.4531 C.3 1 UNK1 0.1222 27 C25 9.8520 5.2414 -2.5793 C.3 1 UNK1 0.1052 28 C26 9.6769 4.1645 -1.5365 C.2 1 UNK1 -0.0450 29 C27 8.4768 3.6114 -1.4348 C.2 1 UNK1 -0.0658 30 C28 7.4381 4.1612 -2.3881 C.3 1 UNK1 0.1099 31 C29 6.0842 3.5701 -2.1103 C.2 1 UNK1 0.3175 32 O1 5.1635 4.2943 -1.8138 O.2 1 UNK1 -0.2501 33 O2 5.8907 2.2477 -2.1881 O.3 1 UNK1 -0.4606 34 C30 7.3927 5.6798 -2.2195 C.3 1 UNK1 0.1344 35 O3 6.9010 6.0219 -0.9268 O.3 1 UNK1 -0.3804 36 C31 10.8176 3.7362 -0.6495 C.3 1 UNK1 -0.0413 37 O4 9.7839 4.6512 -3.8790 O.3 1 UNK1 -0.3848 38 O5 2.4997 0.1819 -3.3781 O.3 1 UNK1 -0.3448 39 O6 2.3293 0.1150 -1.0444 O.3 1 UNK1 -0.3450 40 H -0.3265 2.0656 1.0160 H 1 UNK1 0.0231 41 H1 -0.3688 2.0012 -0.7296 H 1 UNK1 0.0231 42 H2 1.1629 2.1135 0.1037 H 1 UNK1 0.0231 43 H3 -0.7303 -0.2319 0.2360 H 1 UNK1 0.0288 44 H4 0.8014 -0.1197 1.0693 H 1 UNK1 0.0288 45 H5 0.4816 0.0296 -1.9268 H 1 UNK1 0.0599 46 H6 1.3833 -2.2365 -0.1552 H 1 UNK1 0.0323 47 H7 -0.9397 -1.9813 -2.0654 H 1 UNK1 0.0233 48 H8 -1.0598 -1.9849 -0.3222 H 1 UNK1 0.0233 49 H9 -0.5252 -3.4197 -1.1641 H 1 UNK1 0.0233 50 H10 1.2596 -2.0869 -3.1629 H 1 UNK1 0.0270 51 H11 1.7788 -3.4615 -2.2165 H 1 UNK1 0.0270 52 H12 3.6939 -2.1407 -3.0883 H 1 UNK1 0.0317 53 H13 3.6629 -2.1891 -1.3424 H 1 UNK1 0.0317 54 H14 5.1165 -0.1518 -2.8559 H 1 UNK1 0.0353 55 H15 4.9312 -0.0415 -1.1160 H 1 UNK1 0.0353 56 H16 3.9986 2.1806 -1.3103 H 1 UNK1 0.0736 57 H17 4.3802 1.8732 -4.2849 H 1 UNK1 0.0326 58 H18 3.7392 3.2758 -3.4600 H 1 UNK1 0.0326 59 H19 1.8206 1.9875 -2.6918 H 1 UNK1 0.0601 60 H20 0.9893 1.2585 -5.0510 H 1 UNK1 0.0332 61 H21 2.5255 1.9105 -5.6002 H 1 UNK1 0.0332 62 H22 0.4970 3.6022 -4.0994 H 1 UNK1 0.0572 63 H23 2.9478 2.8357 -6.5351 H 1 UNK1 0.0274 64 H24 3.4962 4.4934 -6.6016 H 1 UNK1 0.0274 65 H25 2.2430 3.9435 -7.6880 H 1 UNK1 0.0274 66 H26 0.3163 5.7277 -4.9030 H 1 UNK1 0.0315 67 H27 0.5036 5.7789 -6.6401 H 1 UNK1 0.0315 68 H28 2.6565 6.7695 -6.4850 H 1 UNK1 0.0343 69 H29 1.0034 7.9117 -4.2419 H 1 UNK1 0.0235 70 H30 0.8574 8.3377 -5.9302 H 1 UNK1 0.0235 71 H31 2.3173 8.7290 -5.0535 H 1 UNK1 0.0235 72 H32 2.7171 5.5511 -3.7532 H 1 UNK1 0.0575 73 H33 4.7294 7.2177 -5.1485 H 1 UNK1 0.0615 74 H34 4.7361 5.4509 -2.6345 H 1 UNK1 0.0619 75 H35 7.0045 8.0742 -4.2397 H 1 UNK1 0.0608 76 H36 7.3861 6.6465 -5.1682 H 1 UNK1 0.0608 77 H37 9.0189 6.9173 -1.6147 H 1 UNK1 0.0658 78 H38 10.8033 5.7085 -2.4320 H 1 UNK1 0.0667 79 H39 8.2666 2.8624 -0.7567 H 1 UNK1 0.0581 80 H40 7.7030 3.9040 -3.3924 H 1 UNK1 0.0489 81 H41 6.8779 6.9872 -0.8347 H 1 UNK1 0.2108 82 H42 11.6914 4.3036 -0.8933 H 1 UNK1 0.0275 83 H43 11.0148 2.6953 -0.7997 H 1 UNK1 0.0275 84 H44 10.5564 3.9057 0.3742 H 1 UNK1 0.0275 85 H45 8.9174 4.2320 -3.9988 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 3 1 3 3 39 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 38 1 10 8 9 1 11 8 39 1 12 9 10 1 13 10 33 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 38 1 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 1 23 18 19 1 24 18 20 1 25 20 21 2 26 21 22 1 27 22 23 2 28 23 34 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 34 1 33 26 27 1 34 27 28 1 35 27 37 1 36 28 29 2 37 28 36 1 38 29 30 1 39 30 31 1 40 30 34 1 41 31 32 2 42 31 33 1 43 34 35 1 44 1 40 1 45 1 41 1 46 1 42 1 47 2 43 1 48 2 44 1 49 3 45 1 50 4 46 1 51 5 47 1 52 5 48 1 53 5 49 1 54 6 50 1 55 6 51 1 56 7 52 1 57 7 53 1 58 9 54 1 59 9 55 1 60 10 56 1 61 11 57 1 62 11 58 1 63 12 59 1 64 13 60 1 65 13 61 1 66 14 62 1 67 16 63 1 68 16 64 1 69 16 65 1 70 17 66 1 71 17 67 1 72 18 68 1 73 19 69 1 74 19 70 1 75 19 71 1 76 20 72 1 77 21 73 1 78 22 74 1 79 24 75 1 80 24 76 1 81 26 77 1 82 27 78 1 83 29 79 1 84 30 80 1 85 35 81 1 86 36 82 1 87 36 83 1 88 36 84 1 89 37 85 1 @MOLECULE FDBD02016 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2401 1.6422 0.1582 C.3 1 UNK1 -0.0629 2 C1 -0.2277 0.1127 0.1952 C.3 1 UNK1 -0.0291 3 C2 -1.6660 -0.4089 0.2071 C.3 1 UNK1 0.0643 4 C3 -1.6542 -1.9296 0.3728 C.3 1 UNK1 -0.0173 5 C4 -1.0404 -2.2908 1.7270 C.3 1 UNK1 -0.0601 6 C5 -3.0884 -2.4581 0.3045 C.3 1 UNK1 -0.0432 7 C6 -3.7319 -2.0118 -1.0088 C.3 1 UNK1 0.0019 8 C7 -3.6674 -0.4841 -1.1147 C.3 1 UNK1 0.1740 9 C8 -4.2464 -0.0585 -2.4638 C.3 1 UNK1 0.0387 10 C9 -4.3253 1.4656 -2.5487 C.3 1 UNK1 0.1103 11 C10 -5.1158 2.0090 -1.3610 C.3 1 UNK1 0.0113 12 C11 -4.4935 1.5192 -0.0560 C.3 1 UNK1 0.0687 13 C12 -5.3667 1.9708 1.1183 C.3 1 UNK1 -0.0079 14 C13 -5.0798 3.4045 1.4752 C.2 1 UNK1 -0.0826 15 C14 -6.0514 4.2848 1.4691 C.2 1 UNK1 -0.0759 16 C15 -7.4431 3.8567 1.0767 C.3 1 UNK1 -0.0438 17 C16 -5.7909 5.7144 1.8693 C.3 1 UNK1 -0.0260 18 C17 -6.2430 6.6487 0.7407 C.3 1 UNK1 -0.0218 19 C18 -5.7616 8.0721 1.0289 C.3 1 UNK1 -0.0587 20 C19 -5.6495 6.1644 -0.5527 C.2 1 UNK1 -0.0809 21 C20 -6.2849 6.3186 -1.7098 C.2 1 UNK1 -0.0653 22 C21 -5.6441 5.7787 -2.9177 C.2 1 UNK1 -0.0578 23 C22 -6.2633 5.7313 -4.0854 C.2 1 UNK1 -0.0091 24 C23 -7.6484 6.1985 -4.4634 C.3 1 UNK1 0.0728 25 O -7.8779 5.8386 -5.8365 O.3 1 UNK1 -0.3627 26 C24 -6.5972 5.7035 -6.4570 C.3 1 UNK1 0.1376 27 C25 -6.6173 4.8433 -7.6731 C.2 1 UNK1 0.1143 28 N -7.2240 5.2671 -8.7363 N.2 1 UNK1 -0.0891 29 O1 -7.1630 4.5141 -9.9339 O.2 1 UNK1 -0.4089 30 C26 -5.9682 3.5291 -7.6968 C.2 1 UNK1 -0.0264 31 C27 -5.5749 2.9571 -6.5639 C.2 1 UNK1 -0.0625 32 C28 -5.8316 3.6276 -5.2521 C.3 1 UNK1 0.1105 33 C29 -4.9088 3.1004 -4.1909 C.2 1 UNK1 0.3175 34 O2 -4.0643 3.8205 -3.7133 O.2 1 UNK1 -0.2501 35 O3 -5.0186 1.8324 -3.7735 O.3 1 UNK1 -0.4606 36 C30 -5.6751 5.1403 -5.3689 C.3 1 UNK1 0.1373 37 O4 -4.3185 5.5302 -5.5548 O.3 1 UNK1 -0.3801 38 C31 -5.7468 2.8243 -9.0104 C.3 1 UNK1 -0.0381 39 O5 -4.4282 0.0936 -0.0568 O.3 1 UNK1 -0.3448 40 O6 -2.3069 -0.0627 -1.0217 O.3 1 UNK1 -0.3450 41 H 0.7658 2.0069 0.1499 H 1 UNK1 0.0231 42 H1 -0.7478 2.0158 1.0228 H 1 UNK1 0.0231 43 H2 -0.7469 1.9735 -0.7240 H 1 UNK1 0.0231 44 H3 0.2791 -0.2186 1.0774 H 1 UNK1 0.0288 45 H4 0.2800 -0.2609 -0.6694 H 1 UNK1 0.0288 46 H5 -2.2014 0.0318 1.0220 H 1 UNK1 0.0599 47 H6 -1.0728 -2.3706 -0.4097 H 1 UNK1 0.0323 48 H7 -1.6209 -1.8504 2.5106 H 1 UNK1 0.0233 49 H8 -0.0378 -1.9202 1.7744 H 1 UNK1 0.0233 50 H9 -1.0333 -3.3545 1.8431 H 1 UNK1 0.0233 51 H10 -3.6513 -2.0704 1.1277 H 1 UNK1 0.0270 52 H11 -3.0782 -3.5270 0.3525 H 1 UNK1 0.0270 53 H12 -4.7538 -2.3283 -1.0311 H 1 UNK1 0.0317 54 H13 -3.2055 -2.4494 -1.8312 H 1 UNK1 0.0317 55 H14 -5.2283 -0.4696 -2.5723 H 1 UNK1 0.0353 56 H15 -3.6105 -0.4187 -3.2453 H 1 UNK1 0.0353 57 H16 -3.3362 1.8737 -2.5397 H 1 UNK1 0.0736 58 H17 -6.1279 1.6671 -1.4219 H 1 UNK1 0.0326 59 H18 -5.0939 3.0786 -1.3825 H 1 UNK1 0.0326 60 H19 -3.5077 1.9245 0.0378 H 1 UNK1 0.0601 61 H20 -5.1632 1.3505 1.9661 H 1 UNK1 0.0332 62 H21 -6.3949 1.8865 0.8343 H 1 UNK1 0.0332 63 H22 -4.1210 3.6939 1.7240 H 1 UNK1 0.0572 64 H23 -7.4388 2.8166 0.8257 H 1 UNK1 0.0274 65 H24 -7.7663 4.4264 0.2306 H 1 UNK1 0.0274 66 H25 -8.1117 4.0234 1.8953 H 1 UNK1 0.0274 67 H26 -4.7447 5.8503 2.0479 H 1 UNK1 0.0315 68 H27 -6.3362 5.9412 2.7616 H 1 UNK1 0.0315 69 H28 -7.3108 6.6500 0.6727 H 1 UNK1 0.0343 70 H29 -4.6939 8.0803 1.0986 H 1 UNK1 0.0235 71 H30 -6.1820 8.4106 1.9528 H 1 UNK1 0.0235 72 H31 -6.0723 8.7209 0.2368 H 1 UNK1 0.0235 73 H32 -4.7272 5.7014 -0.5419 H 1 UNK1 0.0575 74 H33 -7.1962 6.8005 -1.7586 H 1 UNK1 0.0615 75 H34 -4.6771 5.4242 -2.8522 H 1 UNK1 0.0619 76 H35 -7.7174 7.2602 -4.3496 H 1 UNK1 0.0608 77 H36 -8.3809 5.7415 -3.8313 H 1 UNK1 0.0608 78 H37 -6.2544 6.6494 -6.8212 H 1 UNK1 0.0696 79 H38 -7.6018 4.8207 -10.7029 H 1 UNK1 0.3278 80 H39 -5.0903 2.0463 -6.5893 H 1 UNK1 0.0584 81 H40 -6.8407 3.4092 -4.9714 H 1 UNK1 0.0490 82 H41 -4.2663 6.4963 -5.6237 H 1 UNK1 0.2108 83 H42 -6.1240 3.4297 -9.8080 H 1 UNK1 0.0278 84 H43 -6.2596 1.8852 -9.0022 H 1 UNK1 0.0278 85 H44 -4.6996 2.6577 -9.1537 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 40 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 39 1 10 8 9 1 11 8 40 1 12 9 10 1 13 10 35 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 39 1 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 1 23 18 19 1 24 18 20 1 25 20 21 2 26 21 22 1 27 22 23 2 28 23 36 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 36 1 33 26 27 1 34 27 28 2 35 27 30 1 36 28 29 1 37 30 31 2 38 30 38 1 39 31 32 1 40 32 33 1 41 32 36 1 42 33 34 2 43 33 35 1 44 36 37 1 45 1 41 1 46 1 42 1 47 1 43 1 48 2 44 1 49 2 45 1 50 3 46 1 51 4 47 1 52 5 48 1 53 5 49 1 54 5 50 1 55 6 51 1 56 6 52 1 57 7 53 1 58 7 54 1 59 9 55 1 60 9 56 1 61 10 57 1 62 11 58 1 63 11 59 1 64 12 60 1 65 13 61 1 66 13 62 1 67 14 63 1 68 16 64 1 69 16 65 1 70 16 66 1 71 17 67 1 72 17 68 1 73 18 69 1 74 19 70 1 75 19 71 1 76 19 72 1 77 20 73 1 78 21 74 1 79 22 75 1 80 24 76 1 81 24 77 1 82 26 78 1 83 29 79 1 84 31 80 1 85 32 81 1 86 37 82 1 87 38 83 1 88 38 84 1 89 38 85 1 @MOLECULE FDBD02017 99 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0087 1.4260 -0.0337 C.3 1 UNK1 -0.0592 2 C1 -0.0078 -0.1037 -0.0089 C.3 1 UNK1 -0.0282 3 C2 0.7164 -0.6014 1.2436 C.3 1 UNK1 -0.0592 4 C3 -1.4340 -0.5905 0.0087 C.2 1 UNK1 -0.0800 5 C4 -1.9090 -1.2635 -1.0099 C.2 1 UNK1 -0.0472 6 C5 -1.0765 -1.4341 -2.2545 C.3 1 UNK1 -0.0413 7 C6 -3.2879 -1.8670 -0.9372 C.3 1 UNK1 0.0905 8 C7 -3.1802 -3.3911 -0.9863 C.3 1 UNK1 0.0281 9 C8 -2.5683 -3.9031 0.3192 C.3 1 UNK1 -0.0545 10 C9 -4.5587 -3.9769 -1.1631 C.2 1 UNK1 0.0682 11 N -4.9058 -5.0153 -0.5009 N.2 1 UNK1 -0.0938 12 O -6.2009 -5.5624 -0.6696 O.2 1 UNK1 -0.3971 13 C10 -6.4521 -6.7191 0.1310 C.3 1 UNK1 0.1072 14 C11 -5.5254 -3.3329 -2.1232 C.3 1 UNK1 0.0436 15 C12 -5.4379 -1.8091 -1.9984 C.3 1 UNK1 0.1796 16 C13 -6.1955 -1.1793 -3.1712 C.3 1 UNK1 0.0390 17 C14 -6.2466 0.3390 -3.0141 C.3 1 UNK1 0.1103 18 C15 -6.8436 0.6982 -1.6527 C.3 1 UNK1 0.0113 19 C16 -6.0419 0.0162 -0.5448 C.3 1 UNK1 0.0687 20 C17 -6.7118 0.2966 0.8026 C.3 1 UNK1 -0.0079 21 C18 -6.3447 1.6641 1.3120 C.2 1 UNK1 -0.0826 22 C19 -7.2853 2.5389 1.5759 C.2 1 UNK1 -0.0759 23 C20 -8.7304 2.1717 1.3424 C.3 1 UNK1 -0.0438 24 C21 -6.9376 3.8970 2.1284 C.3 1 UNK1 -0.0260 25 C22 -7.5490 4.9867 1.2391 C.3 1 UNK1 -0.0218 26 C23 -6.9156 6.3392 1.5713 C.3 1 UNK1 -0.0587 27 C24 -7.2713 4.6347 -0.1964 C.2 1 UNK1 -0.0809 28 C25 -8.0150 5.0918 -1.1983 C.2 1 UNK1 -0.0653 29 C26 -7.6560 4.6434 -2.5503 C.2 1 UNK1 -0.0578 30 C27 -8.4039 4.8862 -3.6153 C.2 1 UNK1 -0.0094 31 C28 -9.6801 5.6686 -3.7515 C.3 1 UNK1 0.0724 32 O1 -10.0034 5.7961 -5.1332 O.3 1 UNK1 -0.3661 33 C29 -9.0964 5.0403 -5.9380 C.3 1 UNK1 0.1222 34 C30 -9.8637 4.0118 -6.7656 C.3 1 UNK1 0.1052 35 C31 -8.9286 2.9551 -7.3048 C.2 1 UNK1 -0.0450 36 C32 -8.1202 2.3662 -6.4355 C.2 1 UNK1 -0.0658 37 C33 -8.2502 2.8527 -5.0108 C.3 1 UNK1 0.1099 38 C34 -7.2148 2.2220 -4.1253 C.2 1 UNK1 0.3175 39 O2 -6.4776 2.9212 -3.4715 O.2 1 UNK1 -0.2501 40 O3 -7.1033 0.8884 -4.0553 O.3 1 UNK1 -0.4606 41 C35 -8.0876 4.3721 -5.0103 C.3 1 UNK1 0.1344 42 O4 -6.7588 4.7299 -5.3716 O.3 1 UNK1 -0.3804 43 C36 -8.9160 2.5866 -8.7660 C.3 1 UNK1 -0.0413 44 O5 -10.8511 3.3871 -5.9429 O.3 1 UNK1 -0.3848 45 O6 -6.0239 -1.3972 -0.7670 O.3 1 UNK1 -0.3444 46 O7 -4.0677 -1.4083 -2.0436 O.3 1 UNK1 -0.3400 47 H 1.0213 1.7716 -0.0462 H 1 UNK1 0.0235 48 H1 -0.4858 1.8022 0.8374 H 1 UNK1 0.0235 49 H2 -0.4978 1.7740 -0.9096 H 1 UNK1 0.0235 50 H3 0.4868 -0.4798 -0.8800 H 1 UNK1 0.0338 51 H4 0.2218 -0.2253 2.1147 H 1 UNK1 0.0235 52 H5 1.7290 -0.2558 1.2312 H 1 UNK1 0.0235 53 H6 0.7049 -1.6712 1.2609 H 1 UNK1 0.0235 54 H7 -2.0364 -0.3937 0.8232 H 1 UNK1 0.0575 55 H8 -0.1353 -0.9420 -2.1243 H 1 UNK1 0.0275 56 H9 -1.5907 -1.0052 -3.0891 H 1 UNK1 0.0275 57 H10 -0.9124 -2.4761 -2.4338 H 1 UNK1 0.0275 58 H11 -3.7587 -1.5721 -0.0227 H 1 UNK1 0.0650 59 H12 -2.5569 -3.6832 -1.8055 H 1 UNK1 0.0388 60 H13 -3.1885 -3.6132 1.1416 H 1 UNK1 0.0237 61 H14 -1.5917 -3.4840 0.4439 H 1 UNK1 0.0237 62 H15 -2.4968 -4.9702 0.2852 H 1 UNK1 0.0237 63 H16 -7.4458 -7.0709 -0.0524 H 1 UNK1 0.0687 64 H17 -6.3485 -6.4662 1.1655 H 1 UNK1 0.0687 65 H18 -5.7500 -7.4864 -0.1206 H 1 UNK1 0.0687 66 H19 -6.5206 -3.6521 -1.8937 H 1 UNK1 0.0378 67 H20 -5.2773 -3.6216 -3.1232 H 1 UNK1 0.0378 68 H21 -7.1931 -1.5656 -3.1954 H 1 UNK1 0.0353 69 H22 -5.6880 -1.4184 -4.0824 H 1 UNK1 0.0353 70 H23 -5.2570 0.7388 -3.0897 H 1 UNK1 0.0736 71 H24 -7.8604 0.3676 -1.6115 H 1 UNK1 0.0326 72 H25 -6.8058 1.7589 -1.5170 H 1 UNK1 0.0326 73 H26 -5.0408 0.3939 -0.5448 H 1 UNK1 0.0601 74 H27 -6.3929 -0.4384 1.5118 H 1 UNK1 0.0332 75 H28 -7.7729 0.2547 0.6715 H 1 UNK1 0.0332 76 H29 -5.3533 1.9134 1.4536 H 1 UNK1 0.0572 77 H30 -8.7870 1.1777 0.9504 H 1 UNK1 0.0274 78 H31 -9.1638 2.8560 0.6433 H 1 UNK1 0.0274 79 H32 -9.2650 2.2210 2.2680 H 1 UNK1 0.0274 80 H33 -5.8739 4.0107 2.1504 H 1 UNK1 0.0315 81 H34 -7.3283 3.9875 3.1204 H 1 UNK1 0.0315 82 H35 -8.6040 5.0508 1.4058 H 1 UNK1 0.0343 83 H36 -5.8593 6.2880 1.4085 H 1 UNK1 0.0235 84 H37 -7.1072 6.5807 2.5959 H 1 UNK1 0.0235 85 H38 -7.3373 7.0948 0.9419 H 1 UNK1 0.0235 86 H39 -6.4741 4.0156 -0.4112 H 1 UNK1 0.0575 87 H40 -8.8077 5.7319 -1.0342 H 1 UNK1 0.0615 88 H41 -6.7791 4.1140 -2.6759 H 1 UNK1 0.0619 89 H42 -9.5522 6.6404 -3.3223 H 1 UNK1 0.0608 90 H43 -10.4712 5.1596 -3.2416 H 1 UNK1 0.0608 91 H44 -8.5776 5.6760 -6.6248 H 1 UNK1 0.0658 92 H45 -10.3294 4.5127 -7.5884 H 1 UNK1 0.0667 93 H46 -7.4515 1.6300 -6.7110 H 1 UNK1 0.0581 94 H47 -9.2104 2.5781 -4.6269 H 1 UNK1 0.0489 95 H48 -6.6714 5.6959 -5.3668 H 1 UNK1 0.2108 96 H49 -9.6399 3.1762 -9.2888 H 1 UNK1 0.0275 97 H50 -9.1554 1.5494 -8.8743 H 1 UNK1 0.0275 98 H51 -7.9438 2.7726 -9.1724 H 1 UNK1 0.0275 99 H52 -10.4166 2.9371 -5.2016 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 1 6 5 7 1 7 7 46 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 2 12 10 14 1 13 11 12 1 14 12 13 1 15 14 15 1 16 15 45 1 17 15 16 1 18 15 46 1 19 16 17 1 20 17 40 1 21 17 18 1 22 18 19 1 23 19 20 1 24 19 45 1 25 20 21 1 26 21 22 2 27 22 23 1 28 22 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 27 28 2 33 28 29 1 34 29 30 2 35 30 41 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 41 1 40 33 34 1 41 34 35 1 42 34 44 1 43 35 36 2 44 35 43 1 45 36 37 1 46 37 38 1 47 37 41 1 48 38 39 2 49 38 40 1 50 41 42 1 51 1 47 1 52 1 48 1 53 1 49 1 54 2 50 1 55 3 51 1 56 3 52 1 57 3 53 1 58 4 54 1 59 6 55 1 60 6 56 1 61 6 57 1 62 7 58 1 63 8 59 1 64 9 60 1 65 9 61 1 66 9 62 1 67 13 63 1 68 13 64 1 69 13 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-0.0044 13 C11 -1.6610 -3.5226 -5.6082 C.2 1 UNK1 -0.0736 14 C12 -2.8693 -2.6539 -5.4144 C.3 1 UNK1 -0.0157 15 C13 -2.7009 -1.9730 -4.0354 C.3 1 UNK1 -0.0271 16 C14 -3.8388 -2.4184 -3.1075 C.3 1 UNK1 -0.0488 17 C15 -5.2113 -2.0299 -3.6607 C.3 1 UNK1 -0.0496 18 C16 -5.3074 -2.4917 -5.1019 C.3 1 UNK1 -0.0352 19 C17 -6.5409 -3.3365 -5.4320 C.3 1 UNK1 -0.0234 20 C18 -6.0860 -4.2477 -6.5942 C.3 1 UNK1 0.0623 21 C19 -4.5468 -4.1416 -6.6749 C.3 1 UNK1 -0.0229 22 C20 -4.1394 -3.4879 -5.3518 C.3 1 UNK1 -0.0292 23 O1 -6.6713 -3.8038 -7.8199 O.3 1 UNK1 -0.3454 24 C21 -7.9208 -4.4260 -8.1262 C.3 1 UNK1 0.1883 25 C22 -8.5124 -3.7899 -9.3867 C.3 1 UNK1 0.1374 26 C23 -7.5676 -4.0388 -10.5665 C.3 1 UNK1 0.1179 27 C24 -7.3508 -5.5470 -10.7234 C.3 1 UNK1 0.1128 28 C25 -6.8040 -6.1152 -9.4112 C.3 1 UNK1 0.0876 29 C26 -6.6409 -7.6310 -9.5403 C.3 1 UNK1 -0.0361 30 O2 -7.7155 -5.8224 -8.3500 O.3 1 UNK1 -0.3431 31 O3 -6.4151 -5.7879 -11.7762 O.3 1 UNK1 -0.3746 32 C27 -7.0211 -6.0814 -13.0366 C.3 1 UNK1 0.0370 33 O4 -8.1458 -3.5103 -11.7617 O.3 1 UNK1 -0.3714 34 C28 -7.7983 -2.1491 -12.0229 C.3 1 UNK1 0.0454 35 C29 -8.4693 -1.6911 -13.3194 C.3 1 UNK1 -0.0416 36 O5 -9.7872 -4.3736 -9.6629 O.3 1 UNK1 -0.3721 37 C30 -10.8828 -3.6971 -9.0432 C.3 1 UNK1 0.0371 38 C31 -1.3937 -2.5607 -3.4884 C.3 1 UNK1 0.0006 39 C32 -0.3644 -1.4882 -3.1441 C.3 1 UNK1 0.0521 40 C33 0.4308 -1.9489 -1.9443 C.2 1 UNK1 0.3079 41 O6 0.9292 -1.1396 -1.1983 O.2 1 UNK1 -0.2508 42 O7 0.5806 -3.2599 -1.7125 O.3 1 UNK1 -0.4613 43 O8 0.5368 -7.9428 -4.4357 O.3 1 UNK1 -0.3474 44 C34 -0.2545 -8.9514 -3.8045 C.3 1 UNK1 0.1603 45 C35 -0.0452 -10.2877 -4.5216 C.3 1 UNK1 0.0036 46 C36 -0.8492 -11.3755 -3.8028 C.3 1 UNK1 -0.0027 47 C37 -0.4156 -11.4294 -2.3347 C.3 1 UNK1 0.0054 48 C38 -0.6106 -10.0490 -1.7020 C.3 1 UNK1 0.1013 49 C39 -0.1238 -10.0790 -0.2518 C.3 1 UNK1 -0.0333 50 O9 0.1391 -9.0793 -2.4367 O.3 1 UNK1 -0.3428 51 N -1.2311 -12.4189 -1.6179 N.4 1 UNK1 0.2349 52 C40 -2.6640 -12.1670 -1.8216 C.3 1 UNK1 -0.0430 53 C41 -0.8745 -13.7860 -2.0205 C.3 1 UNK1 -0.0430 54 H -1.4325 -3.8087 1.5290 H 1 UNK1 0.0231 55 H1 -0.6972 -5.1046 0.6163 H 1 UNK1 0.0231 56 H2 -1.3910 -3.7340 -0.2162 H 1 UNK1 0.0231 57 H3 1.0205 -3.6410 1.5945 H 1 UNK1 0.0298 58 H4 0.3267 -2.2704 0.7619 H 1 UNK1 0.0298 59 H5 2.2463 -3.1555 -0.4835 H 1 UNK1 0.0733 60 H6 1.4174 -5.6019 0.3956 H 1 UNK1 0.0301 61 H7 2.5497 -5.3744 -0.9135 H 1 UNK1 0.0301 62 H8 -0.1473 -5.0802 -1.8770 H 1 UNK1 0.0267 63 H9 0.0342 -6.6135 -1.0574 H 1 UNK1 0.0267 64 H10 1.7758 -7.2991 -2.4902 H 1 UNK1 0.0290 65 H11 2.0403 -5.6687 -3.0744 H 1 UNK1 0.0290 66 H12 -0.6768 -6.5448 -3.5582 H 1 UNK1 0.0604 67 H13 1.5665 -5.6922 -5.4084 H 1 UNK1 0.0403 68 H14 -1.4206 -5.7021 -5.7802 H 1 UNK1 0.0237 69 H15 -0.2945 -6.7807 -6.5685 H 1 UNK1 0.0237 70 H16 -0.2565 -5.0695 -6.9194 H 1 UNK1 0.0237 71 H17 -1.4749 -4.0786 -6.4574 H 1 UNK1 0.0579 72 H18 -2.9488 -1.9603 -6.2253 H 1 UNK1 0.0349 73 H19 -2.7025 -0.9051 -4.1025 H 1 UNK1 0.0312 74 H20 -3.7073 -1.9553 -2.1519 H 1 UNK1 0.0268 75 H21 -3.8033 -3.4848 -3.0275 H 1 UNK1 0.0268 76 H22 -5.3295 -0.9674 -3.6151 H 1 UNK1 0.0268 77 H23 -5.9812 -2.4925 -3.0792 H 1 UNK1 0.0268 78 H24 -5.3162 -1.5933 -5.6829 H 1 UNK1 0.0304 79 H25 -7.3556 -2.7133 -5.7366 H 1 UNK1 0.0293 80 H26 -6.8886 -3.8957 -4.5886 H 1 UNK1 0.0293 81 H27 -6.3913 -5.2599 -6.4293 H 1 UNK1 0.0597 82 H28 -4.2523 -3.5330 -7.5042 H 1 UNK1 0.0293 83 H29 -4.0798 -5.0933 -6.8200 H 1 UNK1 0.0293 84 H30 -3.9593 -4.2422 -4.6146 H 1 UNK1 0.0310 85 H31 -8.5962 -4.2910 -7.3074 H 1 UNK1 0.0938 86 H32 -8.6310 -2.7371 -9.2372 H 1 UNK1 0.0674 87 H33 -6.6295 -3.5566 -10.3867 H 1 UNK1 0.0650 88 H34 -8.2797 -6.0218 -10.9612 H 1 UNK1 0.0649 89 H35 -5.8538 -5.6716 -9.1983 H 1 UNK1 0.0621 90 H36 -7.5908 -8.0751 -9.7532 H 1 UNK1 0.0255 91 H37 -6.2591 -8.0281 -8.6230 H 1 UNK1 0.0255 92 H38 -5.9587 -7.8499 -10.3350 H 1 UNK1 0.0255 93 H39 -6.2588 -6.2486 -13.7686 H 1 UNK1 0.0524 94 H40 -7.6317 -5.2566 -13.3395 H 1 UNK1 0.0524 95 H41 -7.6266 -6.9589 -12.9455 H 1 UNK1 0.0524 96 H42 -6.7362 -2.0648 -12.1219 H 1 UNK1 0.0557 97 H43 -8.1309 -1.5344 -11.2127 H 1 UNK1 0.0557 98 H44 -8.1367 -2.3058 -14.1296 H 1 UNK1 0.0252 99 H45 -8.2091 -0.6718 -13.5149 H 1 UNK1 0.0252 100 H46 -9.5314 -1.7754 -13.2204 H 1 UNK1 0.0252 101 H47 -11.7970 -4.1920 -9.2968 H 1 UNK1 0.0524 102 H48 -10.9178 -2.6847 -9.3878 H 1 UNK1 0.0524 103 H49 -10.7540 -3.7081 -7.9810 H 1 UNK1 0.0524 104 H50 -1.5852 -3.0775 -2.5713 H 1 UNK1 0.0358 105 H51 -0.8637 -0.5701 -2.9144 H 1 UNK1 0.0384 106 H52 0.2893 -1.3291 -3.9761 H 1 UNK1 0.0384 107 H53 -1.2875 -8.6771 -3.8548 H 1 UNK1 0.0910 108 H54 0.9939 -10.5425 -4.5078 H 1 UNK1 0.0316 109 H55 -0.3756 -10.2072 -5.5361 H 1 UNK1 0.0316 110 H56 -0.6654 -12.3224 -4.2660 H 1 UNK1 0.0322 111 H57 -1.8938 -11.1516 -3.8628 H 1 UNK1 0.0322 112 H58 0.6150 -11.7104 -2.2736 H 1 UNK1 0.0877 113 H59 -1.6484 -9.7894 -1.7239 H 1 UNK1 0.0651 114 H60 0.9140 -10.3386 -0.2292 H 1 UNK1 0.0257 115 H61 -0.6852 -10.8054 0.2979 H 1 UNK1 0.0257 116 H62 -0.2598 -9.1141 0.1901 H 1 UNK1 0.0257 117 H63 -1.0347 -12.3243 -0.6215 H 1 UNK1 0.2031 118 H64 -2.8982 -12.2600 -2.8615 H 1 UNK1 0.0778 119 H65 -2.9031 -11.1785 -1.4892 H 1 UNK1 0.0778 120 H66 -3.2343 -12.8790 -1.2625 H 1 UNK1 0.0778 121 H67 -1.0711 -13.9131 -3.0646 H 1 UNK1 0.0778 122 H68 -1.4576 -14.4865 -1.4599 H 1 UNK1 0.0778 123 H69 0.1649 -13.9542 -1.8302 H 1 UNK1 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 42 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 43 1 10 8 9 1 11 8 10 1 12 10 11 2 13 10 12 1 14 12 38 1 15 12 13 2 16 13 14 1 17 14 22 1 18 14 15 1 19 15 16 1 20 15 38 1 21 16 17 1 22 17 18 1 23 18 22 1 24 18 19 1 25 19 20 1 26 20 21 1 27 20 23 1 28 21 22 1 29 23 24 1 30 24 30 1 31 24 25 1 32 25 26 1 33 25 36 1 34 26 27 1 35 26 33 1 36 27 28 1 37 27 31 1 38 28 29 1 39 28 30 1 40 31 32 1 41 33 34 1 42 34 35 1 43 36 37 1 44 38 39 1 45 39 40 1 46 40 41 2 47 40 42 1 48 43 44 1 49 44 50 1 50 44 45 1 51 45 46 1 52 46 47 1 53 47 48 1 54 47 51 1 55 48 49 1 56 48 50 1 57 51 52 1 58 51 53 1 59 1 54 1 60 1 55 1 61 1 56 1 62 2 57 1 63 2 58 1 64 3 59 1 65 4 60 1 66 4 61 1 67 5 62 1 68 5 63 1 69 6 64 1 70 6 65 1 71 7 66 1 72 8 67 1 73 9 68 1 74 9 69 1 75 9 70 1 76 13 71 1 77 14 72 1 78 15 73 1 79 16 74 1 80 16 75 1 81 17 76 1 82 17 77 1 83 18 78 1 84 19 79 1 85 19 80 1 86 20 81 1 87 21 82 1 88 21 83 1 89 22 84 1 90 24 85 1 91 25 86 1 92 26 87 1 93 27 88 1 94 28 89 1 95 29 90 1 96 29 91 1 97 29 92 1 98 32 93 1 99 32 94 1 100 32 95 1 101 34 96 1 102 34 97 1 103 35 98 1 104 35 99 1 105 35 100 1 106 37 101 1 107 37 102 1 108 37 103 1 109 38 104 1 110 39 105 1 111 39 106 1 112 44 107 1 113 45 108 1 114 45 109 1 115 46 110 1 116 46 111 1 117 47 112 1 118 48 113 1 119 49 114 1 120 49 115 1 121 49 116 1 122 51 117 1 123 52 118 1 124 52 119 1 125 52 120 1 126 53 121 1 127 53 122 1 128 53 123 1 @MOLECULE FDBD02019 118 123 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8772 1.4958 -0.5968 C.3 1 UNK1 -0.0619 2 C1 -0.7621 -0.0262 -0.4912 C.3 1 UNK1 -0.0185 3 C2 0.0619 -0.5588 -1.6672 C.3 1 UNK1 0.1028 4 C3 0.2891 -2.0679 -1.4981 C.3 1 UNK1 -0.0156 5 C4 -0.8443 -2.8399 -2.1828 C.3 1 UNK1 -0.0474 6 C5 -0.2421 -3.7933 -3.2141 C.3 1 UNK1 -0.0257 7 C6 -1.2278 -4.0380 -4.3636 C.3 1 UNK1 0.0712 8 C7 -0.6484 -3.4276 -5.6516 C.3 1 UNK1 0.0453 9 C8 -1.3193 -4.0427 -6.8711 C.3 1 UNK1 -0.0530 10 C9 -0.7922 -1.9408 -5.5927 C.2 1 UNK1 0.1645 11 O 0.2313 -1.3034 -5.3411 O.2 1 UNK1 -0.2920 12 C10 -2.0020 -1.1654 -5.8073 C.2 1 UNK1 -0.0041 13 C11 -2.9323 -1.3812 -6.7239 C.2 1 UNK1 -0.0733 14 C12 -4.0216 -0.3430 -6.6670 C.3 1 UNK1 -0.0120 15 C13 -3.5654 0.7162 -5.6576 C.3 1 UNK1 -0.0089 16 C14 -4.5728 1.0527 -4.6099 C.2 1 UNK1 -0.0834 17 C15 -5.8658 0.8422 -4.7103 C.2 1 UNK1 -0.0842 18 C16 -6.3277 0.2085 -5.9939 C.3 1 UNK1 -0.0171 19 C17 -7.6822 -0.4920 -5.9407 C.3 1 UNK1 -0.0199 20 C18 -7.5613 -1.6599 -6.9514 C.3 1 UNK1 0.0626 21 C19 -6.0647 -1.7610 -7.3331 C.3 1 UNK1 -0.0226 22 C20 -5.3419 -0.9676 -6.2463 C.3 1 UNK1 -0.0255 23 O1 -8.3450 -1.3834 -8.1135 O.3 1 UNK1 -0.3454 24 C21 -9.6814 -1.8849 -8.0461 C.3 1 UNK1 0.1883 25 C22 -10.4614 -1.4269 -9.2812 C.3 1 UNK1 0.1374 26 C23 -9.8071 -2.0144 -10.5355 C.3 1 UNK1 0.1175 27 C24 -9.7636 -3.5403 -10.4082 C.3 1 UNK1 0.1128 28 C25 -9.0105 -3.9166 -9.1295 C.3 1 UNK1 0.0876 29 C26 -9.0144 -5.4376 -8.9640 C.3 1 UNK1 -0.0361 30 O2 -9.6530 -3.3130 -8.0045 O.3 1 UNK1 -0.3431 31 O3 -9.0913 -4.0950 -11.5406 O.3 1 UNK1 -0.3746 32 C27 -9.9686 -4.5381 -12.5779 C.3 1 UNK1 0.0370 33 O4 -10.5702 -1.6507 -11.6877 O.3 1 UNK1 -0.3744 34 C28 -10.1634 -0.4201 -12.2894 C.3 1 UNK1 0.0370 35 O5 -11.8129 -1.8819 -9.1884 O.3 1 UNK1 -0.3721 36 C29 -12.6914 -0.9643 -8.5341 C.3 1 UNK1 0.0371 37 C30 -2.3360 0.0620 -5.0008 C.3 1 UNK1 0.0040 38 C31 -1.1415 1.0080 -4.9247 C.3 1 UNK1 0.0524 39 C32 -0.3890 0.7591 -3.6359 C.2 1 UNK1 0.3079 40 O6 0.4467 1.5528 -3.2720 O.2 1 UNK1 -0.2508 41 O7 -0.6484 -0.3336 -2.9100 O.3 1 UNK1 -0.4613 42 O8 -1.4084 -5.4433 -4.5461 O.3 1 UNK1 -0.3474 43 C33 -2.4746 -5.9976 -3.7728 C.3 1 UNK1 0.1603 44 C34 -2.6567 -7.4731 -4.1380 C.3 1 UNK1 0.0036 45 C35 -3.7602 -8.0753 -3.2627 C.3 1 UNK1 -0.0027 46 C36 -3.3900 -7.8825 -1.7889 C.3 1 UNK1 0.0054 47 C37 -3.1796 -6.3911 -1.5145 C.3 1 UNK1 0.1013 48 C38 -2.7511 -6.1956 -0.0588 C.3 1 UNK1 -0.0333 49 O9 -2.1626 -5.8870 -2.3827 O.3 1 UNK1 -0.3428 50 N -4.4753 -8.3909 -0.9396 N.4 1 UNK1 0.2349 51 C39 -5.7646 -7.8006 -1.3233 C.3 1 UNK1 -0.0430 52 C40 -4.5344 -9.8581 -0.9827 C.3 1 UNK1 -0.0430 53 H -1.4529 1.8678 0.2248 H 1 UNK1 0.0231 54 H1 -1.3597 1.7541 -1.5163 H 1 UNK1 0.0231 55 H2 0.1005 1.9299 -0.5728 H 1 UNK1 0.0231 56 H3 -1.7398 -0.4603 -0.5152 H 1 UNK1 0.0298 57 H4 -0.2796 -0.2844 0.4283 H 1 UNK1 0.0298 58 H5 1.0013 -0.0469 -1.6889 H 1 UNK1 0.0733 59 H6 0.3062 -2.3106 -0.4561 H 1 UNK1 0.0301 60 H7 1.2230 -2.3383 -1.9449 H 1 UNK1 0.0301 61 H8 -1.5032 -2.1525 -2.6709 H 1 UNK1 0.0267 62 H9 -1.3958 -3.3961 -1.4538 H 1 UNK1 0.0267 63 H10 -0.0154 -4.7258 -2.7408 H 1 UNK1 0.0290 64 H11 0.6488 -3.3536 -3.6114 H 1 UNK1 0.0290 65 H12 -2.1708 -3.5865 -4.1360 H 1 UNK1 0.0604 66 H13 0.3950 -3.6487 -5.7374 H 1 UNK1 0.0403 67 H14 -2.3711 -3.8496 -6.8349 H 1 UNK1 0.0237 68 H15 -1.1506 -5.0993 -6.8760 H 1 UNK1 0.0237 69 H16 -0.9080 -3.6117 -7.7599 H 1 UNK1 0.0237 70 H17 -2.9134 -2.1648 -7.3952 H 1 UNK1 0.0579 71 H18 -4.1850 0.0957 -7.6292 H 1 UNK1 0.0352 72 H19 -3.3827 1.6485 -6.1499 H 1 UNK1 0.0355 73 H20 -4.2272 1.4844 -3.7386 H 1 UNK1 0.0572 74 H21 -6.5230 1.0956 -3.9561 H 1 UNK1 0.0572 75 H22 -6.3806 0.9972 -6.7150 H 1 UNK1 0.0347 76 H23 -8.4649 0.1777 -6.2300 H 1 UNK1 0.0296 77 H24 -7.9232 -0.8327 -4.9554 H 1 UNK1 0.0296 78 H25 -7.9150 -2.5766 -6.5278 H 1 UNK1 0.0597 79 H26 -5.8896 -1.3299 -8.2966 H 1 UNK1 0.0293 80 H27 -5.7261 -2.7743 -7.3922 H 1 UNK1 0.0293 81 H28 -5.1049 -1.6115 -5.4252 H 1 UNK1 0.0313 82 H29 -10.1580 -1.5114 -7.1639 H 1 UNK1 0.0938 83 H30 -10.4517 -0.3584 -9.3377 H 1 UNK1 0.0674 84 H31 -8.8127 -1.6326 -10.6375 H 1 UNK1 0.0650 85 H32 -10.7604 -3.9268 -10.3652 H 1 UNK1 0.0649 86 H33 -8.0009 -3.5679 -9.1937 H 1 UNK1 0.0621 87 H34 -10.0238 -5.7868 -8.8997 H 1 UNK1 0.0255 88 H35 -8.4884 -5.7005 -8.0700 H 1 UNK1 0.0255 89 H36 -8.5337 -5.8893 -9.8065 H 1 UNK1 0.0255 90 H37 -9.3923 -4.9381 -13.3858 H 1 UNK1 0.0524 91 H38 -10.5507 -3.7121 -12.9297 H 1 UNK1 0.0524 92 H39 -10.6197 -5.2959 -12.1949 H 1 UNK1 0.0524 93 H40 -10.7794 -0.2186 -13.1408 H 1 UNK1 0.0524 94 H41 -9.1416 -0.4946 -12.5980 H 1 UNK1 0.0524 95 H42 -10.2646 0.3744 -11.5799 H 1 UNK1 0.0524 96 H43 -13.6789 -1.3753 -8.5047 H 1 UNK1 0.0524 97 H44 -12.7059 -0.0393 -9.0718 H 1 UNK1 0.0524 98 H45 -12.3473 -0.7912 -7.5358 H 1 UNK1 0.0524 99 H46 -2.5652 -0.1936 -3.9874 H 1 UNK1 0.0361 100 H47 -1.4855 2.0209 -4.9480 H 1 UNK1 0.0384 101 H48 -0.4930 0.8349 -5.7580 H 1 UNK1 0.0384 102 H49 -3.3790 -5.4644 -3.9793 H 1 UNK1 0.0910 103 H50 -1.7400 -7.9991 -3.9708 H 1 UNK1 0.0316 104 H51 -2.9291 -7.5575 -5.1693 H 1 UNK1 0.0316 105 H52 -3.8561 -9.1197 -3.4747 H 1 UNK1 0.0322 106 H53 -4.6904 -7.5880 -3.4681 H 1 UNK1 0.0322 107 H54 -2.4901 -8.4185 -1.5704 H 1 UNK1 0.0877 108 H55 -4.0934 -5.8631 -1.6906 H 1 UNK1 0.0651 109 H56 -1.8373 -6.7234 0.1180 H 1 UNK1 0.0257 110 H57 -3.5126 -6.5734 0.5910 H 1 UNK1 0.0257 111 H58 -2.6037 -5.1532 0.1327 H 1 UNK1 0.0257 112 H59 -4.2772 -8.1134 0.0217 H 1 UNK1 0.2031 113 H60 -5.9976 -8.0766 -2.3305 H 1 UNK1 0.0778 114 H61 -5.7047 -6.7348 -1.2504 H 1 UNK1 0.0778 115 H62 -6.5306 -8.1604 -0.6685 H 1 UNK1 0.0778 116 H63 -4.7416 -10.1775 -1.9827 H 1 UNK1 0.0778 117 H64 -5.3092 -10.2032 -0.3303 H 1 UNK1 0.0778 118 H65 -3.5955 -10.2623 -0.6665 H 1 UNK1 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 41 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 42 1 10 8 9 1 11 8 10 1 12 10 11 2 13 10 12 1 14 12 37 1 15 12 13 2 16 13 14 1 17 14 22 1 18 14 15 1 19 15 16 1 20 15 37 1 21 16 17 2 22 17 18 1 23 18 22 1 24 18 19 1 25 19 20 1 26 20 21 1 27 20 23 1 28 21 22 1 29 23 24 1 30 24 30 1 31 24 25 1 32 25 26 1 33 25 35 1 34 26 27 1 35 26 33 1 36 27 28 1 37 27 31 1 38 28 29 1 39 28 30 1 40 31 32 1 41 33 34 1 42 35 36 1 43 37 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 42 43 1 48 43 49 1 49 43 44 1 50 44 45 1 51 45 46 1 52 46 47 1 53 46 50 1 54 47 48 1 55 47 49 1 56 50 51 1 57 50 52 1 58 1 53 1 59 1 54 1 60 1 55 1 61 2 56 1 62 2 57 1 63 3 58 1 64 4 59 1 65 4 60 1 66 5 61 1 67 5 62 1 68 6 63 1 69 6 64 1 70 7 65 1 71 8 66 1 72 9 67 1 73 9 68 1 74 9 69 1 75 13 70 1 76 14 71 1 77 15 72 1 78 16 73 1 79 17 74 1 80 18 75 1 81 19 76 1 82 19 77 1 83 20 78 1 84 21 79 1 85 21 80 1 86 22 81 1 87 24 82 1 88 25 83 1 89 26 84 1 90 27 85 1 91 28 86 1 92 29 87 1 93 29 88 1 94 29 89 1 95 32 90 1 96 32 91 1 97 32 92 1 98 34 93 1 99 34 94 1 100 34 95 1 101 36 96 1 102 36 97 1 103 36 98 1 104 37 99 1 105 38 100 1 106 38 101 1 107 43 102 1 108 44 103 1 109 44 104 1 110 45 105 1 111 45 106 1 112 46 107 1 113 47 108 1 114 48 109 1 115 48 110 1 116 48 111 1 117 50 112 1 118 51 113 1 119 51 114 1 120 51 115 1 121 52 116 1 122 52 117 1 123 52 118 1 @MOLECULE FDBD02020 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1194 1.3718 -0.0078 C.3 1 UNK1 0.0940 2 N -0.4488 0.0414 0.5098 N.pl3 1 UNK1 -0.1150 3 C1 0.3295 -0.5277 1.3869 C.cat 1 UNK1 0.4080 4 N1 -0.0430 -1.7171 1.9672 N.pl3 1 UNK1 -0.2695 5 C2 -1.3002 -2.3602 1.5775 C.3 1 UNK1 0.0976 6 C3 -1.4718 -3.6399 2.3546 C.ar 1 UNK1 0.0440 7 C4 -2.0842 -3.7660 3.5349 C.ar 1 UNK1 0.0426 8 N2 -2.1041 -4.9949 4.0125 N.ar 1 UNK1 -0.2357 9 C5 -1.5414 -5.9121 3.2986 C.ar 1 UNK1 0.1674 10 Cl -1.4498 -7.5911 3.7301 Cl 1 UNK1 -0.0543 11 S -0.9067 -5.2346 1.8628 S.2 1 UNK1 -0.0576 12 N3 1.5230 0.0614 1.7317 N.pl3 1 UNK1 -0.1049 13 N4 2.4232 -0.6153 2.5651 N.pl3 1 UNK1 0.1832 14 O 2.5066 -1.8293 2.5131 O.2 1 UNK1 -0.0942 15 O1 3.1223 0.0105 3.3417 O.2 1 UNK1 -0.0942 16 H -0.8657 1.6754 -0.7119 H 1 UNK1 0.0656 17 H1 0.8349 1.3404 -0.4908 H 1 UNK1 0.0656 18 H2 -0.0868 2.0713 0.8013 H 1 UNK1 0.0656 19 H3 0.5352 -2.1366 2.6447 H 1 UNK1 0.2583 20 H4 -1.2793 -2.5789 0.5303 H 1 UNK1 0.0712 21 H5 -2.1175 -1.7026 1.7883 H 1 UNK1 0.0712 22 H6 -2.5072 -2.9669 4.0324 H 1 UNK1 0.0839 23 H7 1.7450 0.9587 1.3930 H 1 UNK1 0.2968 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 12 1 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 9 11 ar 13 12 13 1 14 13 14 2 15 13 15 2 16 1 16 1 17 1 17 1 18 1 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 12 23 1 @MOLECULE FDBD02021 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0492 1.3749 -0.0716 C.3 1 UNK1 0.0940 2 N -0.2143 0.0520 -0.6433 N.pl3 1 UNK1 -0.1150 3 C1 -1.3534 -0.5401 -0.4182 C.cat 1 UNK1 0.4078 4 N1 -1.6519 -1.7212 -1.0553 N.pl3 1 UNK1 -0.2737 5 C2 -0.6768 -2.3307 -1.9630 C.3 1 UNK1 0.0697 6 C3 -1.2533 -3.6274 -2.5349 C.3 1 UNK1 0.0151 7 C4 -0.2365 -4.3106 -3.4895 C.3 1 UNK1 -0.0217 8 C5 -0.6534 -5.7962 -3.3489 C.3 1 UNK1 0.0481 9 O -1.0282 -5.9518 -1.9709 O.3 1 UNK1 -0.3794 10 C6 -1.4255 -4.6880 -1.4263 C.3 1 UNK1 0.0534 11 N2 -2.2565 0.0166 0.4563 N.pl3 1 UNK1 -0.1049 12 N3 -3.4170 -0.6859 0.8063 N.pl3 1 UNK1 0.1832 13 O1 -3.3942 -1.9015 0.8800 O.2 1 UNK1 -0.0942 14 O2 -4.4488 -0.0811 1.0368 O.2 1 UNK1 -0.0942 15 H 1.0266 1.7002 -0.3609 H 1 UNK1 0.0656 16 H1 -0.0071 1.3200 0.9955 H 1 UNK1 0.0656 17 H2 -0.6795 2.0707 -0.4319 H 1 UNK1 0.0656 18 H3 -2.5210 -2.1574 -0.9015 H 1 UNK1 0.2579 19 H4 0.2234 -2.5467 -1.4265 H 1 UNK1 0.0658 20 H5 -0.4616 -1.6529 -2.7625 H 1 UNK1 0.0658 21 H6 -2.1704 -3.3489 -3.0106 H 1 UNK1 0.0354 22 H7 0.7718 -4.1531 -3.1679 H 1 UNK1 0.0292 23 H8 -0.2550 -3.9398 -4.4930 H 1 UNK1 0.0292 24 H9 0.1660 -6.4406 -3.5902 H 1 UNK1 0.0560 25 H10 -1.4525 -6.0525 -4.0127 H 1 UNK1 0.0560 26 H11 -2.4489 -4.7295 -1.1168 H 1 UNK1 0.0563 27 H12 -0.8276 -4.4413 -0.5739 H 1 UNK1 0.0563 28 H13 -2.0877 0.9089 0.8365 H 1 UNK1 0.2968 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 11 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 13 12 13 2 14 12 14 2 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 10 27 1 28 11 28 1 @MOLECULE FDBD02022 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1020 1.3024 0.2169 C.ar 1 UNK1 -0.0514 2 C1 1.3494 1.8969 0.3262 C.ar 1 UNK1 -0.0245 3 C2 2.4791 1.0983 0.3231 C.ar 1 UNK1 0.1292 4 Cl 4.0476 1.8296 0.4600 Cl 1 UNK1 -0.0620 5 N 2.3776 -0.2133 0.2177 N.ar 1 UNK1 -0.2432 6 C3 1.2072 -0.8117 0.1120 C.ar 1 UNK1 0.0352 7 C4 0.0359 -0.0784 0.1080 C.ar 1 UNK1 0.0024 8 C5 -1.2971 -0.7710 -0.0123 C.3 1 UNK1 0.0874 9 N1 -1.7990 -1.0996 1.3243 N.pl3 1 UNK1 -0.2161 10 C6 -1.5304 -2.3489 2.0519 C.3 1 UNK1 0.0896 11 C7 -2.2855 -2.1711 3.3834 C.3 1 UNK1 0.0869 12 N2 -2.9000 -0.8404 3.2657 N.pl3 1 UNK1 -0.2335 13 C8 -2.5714 -0.3069 2.0806 C.cat 1 UNK1 0.3998 14 N3 -2.9866 0.9109 1.6825 N.2 1 UNK1 0.0935 15 N4 -3.8142 1.5803 2.4112 N.pl3 1 UNK1 0.2215 16 O -3.3959 2.3592 3.2490 O.2 1 UNK1 -0.0910 17 O1 -5.0140 1.4335 2.2615 O.2 1 UNK1 -0.0910 18 H -0.7573 1.8740 0.2166 H 1 UNK1 0.0623 19 H1 1.4343 2.9221 0.4088 H 1 UNK1 0.0648 20 H2 1.1655 -1.8397 0.0313 H 1 UNK1 0.0834 21 H3 -1.1819 -1.6700 -0.5810 H 1 UNK1 0.0686 22 H4 -1.9922 -0.1238 -0.5052 H 1 UNK1 0.0686 23 H5 -0.4813 -2.4722 2.2226 H 1 UNK1 0.0664 24 H6 -1.8449 -3.2173 1.5116 H 1 UNK1 0.0664 25 H7 -1.6096 -2.2065 4.2121 H 1 UNK1 0.0662 26 H8 -3.0047 -2.9442 3.5567 H 1 UNK1 0.0662 27 H9 -3.4632 -0.4097 3.9487 H 1 UNK1 0.2446 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 15 17 2 19 1 18 1 20 2 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 @MOLECULE FDBD02023 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0179 1.4652 0.0101 C.3 1 UNK1 0.1331 2 C1 1.4727 1.8587 -0.0020 C.3 1 UNK1 0.0949 3 N 2.1652 0.5593 -0.0156 N.pl3 1 UNK1 -0.2155 4 C2 3.6167 0.3616 -0.0298 C.3 1 UNK1 0.0936 5 C3 4.1272 0.2857 1.3861 C.ar 1 UNK1 0.0422 6 C4 4.2524 -0.8248 2.1175 C.ar 1 UNK1 0.0425 7 N1 4.7244 -0.6291 3.3331 N.ar 1 UNK1 -0.2357 8 C5 5.0040 0.5868 3.6663 C.ar 1 UNK1 0.1674 9 Cl 5.6344 1.0747 5.2085 Cl 1 UNK1 -0.0543 10 S 4.6712 1.6455 2.3656 S.2 1 UNK1 -0.0578 11 C6 1.2224 -0.4317 -0.0119 C.cat 1 UNK1 0.3938 12 N2 0.0021 -0.0041 0.0020 N.2 1 UNK1 -0.1124 13 N3 1.5446 -1.7682 -0.0222 N.pl3 1 UNK1 -0.0685 14 N4 0.5294 -2.7336 -0.0177 N.pl3 1 UNK1 0.1758 15 O -0.6388 -2.3888 -0.0047 O.2 1 UNK1 -0.0960 16 O1 0.8148 -3.9176 -0.0268 O.2 1 UNK1 -0.0960 17 H -0.5015 1.8341 0.8904 H 1 UNK1 0.0723 18 H1 -0.5585 1.8742 -0.8178 H 1 UNK1 0.0723 19 H2 1.7281 2.4202 0.8723 H 1 UNK1 0.0667 20 H3 1.7348 2.4819 -0.8313 H 1 UNK1 0.0667 21 H4 4.0835 1.1820 -0.5337 H 1 UNK1 0.0691 22 H5 3.8476 -0.5493 -0.5415 H 1 UNK1 0.0691 23 H6 4.0003 -1.7597 1.7604 H 1 UNK1 0.0839 24 H7 2.4888 -2.0468 -0.0327 H 1 UNK1 0.2826 @BOND 1 1 12 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 8 10 ar 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 2 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 4 21 1 23 4 22 1 24 6 23 1 25 13 24 1 @MOLECULE FDBD02024 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2393 1.4310 -0.0189 C.3 1 UNK1 0.0515 2 N 0.3422 -0.0303 -0.0026 N.pl3 1 UNK1 -0.2019 3 C1 0.4618 -0.7658 -1.2641 C.3 1 UNK1 0.1653 4 O 1.1659 -1.9894 -1.0287 O.3 1 UNK1 -0.3177 5 C2 0.5574 -2.8054 -0.0225 C.3 1 UNK1 0.1659 6 N1 0.4360 -2.0308 1.2152 N.pl3 1 UNK1 -0.1946 7 C3 0.4339 -2.7198 2.5081 C.3 1 UNK1 0.0957 8 C4 1.8476 -2.8383 3.0164 C.ar 1 UNK1 0.0423 9 C5 2.4804 -1.9534 3.7914 C.ar 1 UNK1 0.0425 10 N2 3.7179 -2.2855 4.1031 N.ar 1 UNK1 -0.2357 11 C6 4.1629 -3.4028 3.6326 C.ar 1 UNK1 0.1674 12 Cl 5.7547 -4.0359 3.9139 Cl 1 UNK1 -0.0543 13 S 2.9544 -4.1720 2.6993 S.2 1 UNK1 -0.0578 14 C7 0.3318 -0.6889 1.1720 C.cat 1 UNK1 0.4052 15 N3 0.2055 0.0041 2.3199 N.2 1 UNK1 0.0938 16 N4 0.2731 1.2922 2.3065 N.pl3 1 UNK1 0.2215 17 O1 -0.7471 1.9550 2.2493 O.2 1 UNK1 -0.0910 18 O2 1.3572 1.8457 2.3510 O.2 1 UNK1 -0.0910 19 H 0.1599 1.7942 0.9844 H 1 UNK1 0.0598 20 H1 -0.6288 1.7213 -0.5730 H 1 UNK1 0.0598 21 H2 1.1116 1.8449 -0.4801 H 1 UNK1 0.0598 22 H3 1.0002 -0.1737 -1.9743 H 1 UNK1 0.0953 23 H4 -0.5130 -0.9797 -1.6501 H 1 UNK1 0.0953 24 H5 1.1641 -3.6690 0.1535 H 1 UNK1 0.0954 25 H6 -0.4128 -3.1166 -0.3493 H 1 UNK1 0.0954 26 H7 0.0139 -3.6969 2.3909 H 1 UNK1 0.0692 27 H8 -0.1514 -2.1618 3.2087 H 1 UNK1 0.0692 28 H9 2.0371 -1.0811 4.1194 H 1 UNK1 0.0839 @BOND 1 1 2 1 2 2 14 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 14 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 11 13 ar 16 14 15 2 17 15 16 1 18 16 17 2 19 16 18 2 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 9 28 1 @MOLECULE FDBD02025 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3132 1.4534 0.0130 C.3 1 UNK1 -0.0287 2 C1 0.0864 -0.0590 -0.0359 C.3 1 UNK1 0.0779 3 N 0.6893 -0.6040 -1.2548 N.pl3 1 UNK1 -0.2203 4 C2 2.0814 -1.0602 -1.2427 C.3 1 UNK1 0.1070 5 C3 2.1397 -2.4821 -0.7469 C.ar 1 UNK1 0.0100 6 C4 2.3852 -2.7492 0.5920 C.ar 1 UNK1 -0.0507 7 C5 2.4297 -4.0715 1.0037 C.ar 1 UNK1 -0.0244 8 C6 2.2291 -5.0748 0.0717 C.ar 1 UNK1 0.1292 9 Cl 2.2821 -6.7358 0.5737 Cl 1 UNK1 -0.0620 10 N1 1.9976 -4.7829 -1.1941 N.ar 1 UNK1 -0.2432 11 C7 1.9438 -3.5353 -1.6191 C.ar 1 UNK1 0.0360 12 C8 -0.0594 -0.6884 -2.4224 C.2 1 UNK1 0.2808 13 C9 -1.3663 -0.9308 -2.3588 C.2 1 UNK1 0.1740 14 N2 -2.1499 -1.0973 -3.6042 N.pl3 1 UNK1 0.0567 15 O -1.6159 -0.9322 -4.6864 O.2 1 UNK1 -0.1265 16 O1 -3.3285 -1.3992 -3.5464 O.2 1 UNK1 -0.1265 17 N3 0.5567 -0.5195 -3.6564 N.pl3 1 UNK1 -0.2398 18 C10 1.2812 0.7195 -3.9500 C.3 1 UNK1 0.0670 19 H -0.1271 1.8515 0.9032 H 1 UNK1 0.0266 20 H1 -0.1384 1.9096 -0.8431 H 1 UNK1 0.0266 21 H2 1.3637 1.6567 0.0130 H 1 UNK1 0.0266 22 H3 -0.9641 -0.2623 -0.0359 H 1 UNK1 0.0723 23 H4 0.5380 -0.5153 0.8202 H 1 UNK1 0.0723 24 H5 2.6568 -0.4326 -0.5946 H 1 UNK1 0.0778 25 H6 2.4814 -1.0114 -2.2339 H 1 UNK1 0.0778 26 H7 2.5313 -1.9811 1.2656 H 1 UNK1 0.0623 27 H8 2.6101 -4.3052 1.9926 H 1 UNK1 0.0648 28 H9 1.7531 -3.3437 -2.6151 H 1 UNK1 0.0834 29 H10 -1.8337 -1.0027 -1.4415 H 1 UNK1 0.0960 30 H11 0.5063 -1.2325 -4.3334 H 1 UNK1 0.2908 31 H12 1.2292 1.3722 -3.1037 H 1 UNK1 0.0687 32 H13 0.8387 1.1990 -4.7980 H 1 UNK1 0.0687 33 H14 2.3049 0.4922 -4.1627 H 1 UNK1 0.0687 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 12 1 5 4 5 1 6 5 11 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 8 10 ar 12 10 11 ar 13 12 13 2 14 12 17 1 15 13 14 1 16 14 15 2 17 14 16 2 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 4 24 1 25 4 25 1 26 6 26 1 27 7 27 1 28 11 28 1 29 13 29 1 30 17 30 1 31 18 31 1 32 18 32 1 33 18 33 1 @MOLECULE FDBD02026 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5282 0.0104 C.3 1 UNK1 -0.0281 2 C1 1.4059 2.0762 -0.0002 C.3 1 UNK1 0.0104 3 N 2.0678 1.7684 -1.2720 N.pl3 1 UNK1 -0.3374 4 C2 2.1953 0.4210 -1.6450 C.2 1 UNK1 0.0844 5 C3 3.3618 -0.0924 -2.0307 C.2 1 UNK1 0.1173 6 N1 3.4516 -1.5197 -2.4160 N.pl3 1 UNK1 0.0515 7 O 2.4584 -2.2239 -2.3799 O.2 1 UNK1 -0.1266 8 O1 4.5186 -1.9893 -2.7688 O.2 1 UNK1 -0.1266 9 S 0.7207 -0.5604 -1.5758 S.3 1 UNK1 -0.1088 10 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0009 11 H -0.5220 1.8698 0.8907 H 1 UNK1 0.0288 12 H1 -0.5319 1.8746 -0.8623 H 1 UNK1 0.0288 13 H2 1.9594 1.6323 0.8007 H 1 UNK1 0.0461 14 H3 1.3677 3.1387 0.1205 H 1 UNK1 0.0461 15 H4 2.4135 2.4874 -1.8488 H 1 UNK1 0.1466 16 H5 4.2033 0.5042 -2.0612 H 1 UNK1 0.0904 17 H6 -0.9953 -0.3796 0.0971 H 1 UNK1 0.0381 18 H7 0.5866 -0.3684 0.8209 H 1 UNK1 0.0381 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 9 1 7 5 6 1 8 6 7 2 9 6 8 2 10 9 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBD02027 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0008 -0.7650 1.3020 C.3 1 UNK1 0.0401 2 C1 -0.0066 -0.0041 0.0013 C.2 1 UNK1 0.2991 3 N -0.1184 1.3004 0.0066 N.2 1 UNK1 0.0371 4 C2 -0.2273 1.9663 1.1817 C.1 1 UNK1 0.3373 5 N1 -0.3186 2.5245 2.1668 N.1 1 UNK1 -0.1405 6 N2 0.1026 -0.6720 -1.1774 N.pl3 1 UNK1 -0.2223 7 C3 0.3430 -2.1171 -1.1809 C.3 1 UNK1 0.0696 8 C4 -0.0201 0.0533 -2.4444 C.3 1 UNK1 0.1067 9 C5 1.3516 0.4285 -2.9432 C.ar 1 UNK1 0.0100 10 C6 1.9276 1.6347 -2.5727 C.ar 1 UNK1 -0.0507 11 C7 3.1908 1.9383 -3.0547 C.ar 1 UNK1 -0.0244 12 C8 3.8311 1.0341 -3.8840 C.ar 1 UNK1 0.1292 13 Cl 5.4139 1.4017 -4.4950 Cl 1 UNK1 -0.0620 14 N3 3.2522 -0.1044 -4.2150 N.ar 1 UNK1 -0.2432 15 C9 2.0530 -0.4273 -3.7704 C.ar 1 UNK1 0.0360 16 H -0.0939 -0.0786 2.1173 H 1 UNK1 0.0351 17 H1 0.9204 -1.3041 1.3946 H 1 UNK1 0.0351 18 H2 -0.8189 -1.4526 1.3176 H 1 UNK1 0.0351 19 H3 0.4035 -2.4710 -0.1729 H 1 UNK1 0.0689 20 H4 1.2623 -2.3245 -1.6875 H 1 UNK1 0.0689 21 H5 -0.4613 -2.6112 -1.6848 H 1 UNK1 0.0689 22 H6 -0.5995 0.9400 -2.2931 H 1 UNK1 0.0778 23 H7 -0.5042 -0.5701 -3.1669 H 1 UNK1 0.0778 24 H8 1.4272 2.2906 -1.9527 H 1 UNK1 0.0623 25 H9 3.6482 2.8272 -2.7986 H 1 UNK1 0.0648 26 H10 1.6338 -1.3299 -4.0437 H 1 UNK1 0.0834 @BOND 1 1 2 1 2 2 3 2 3 2 6 1 4 3 4 1 5 4 5 3 6 6 7 1 7 6 8 1 8 8 9 1 9 9 15 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 ar 16 1 16 1 17 1 17 1 18 1 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 15 26 1 @MOLECULE FDBD02028 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6261 1.2268 0.1461 C.3 1 UNK1 -0.0632 2 C1 -0.6824 -0.3013 0.0931 C.3 1 UNK1 -0.0322 3 C2 0.1556 -0.8019 -1.0850 C.3 1 UNK1 0.0518 4 O 0.1031 -2.2291 -1.1345 O.3 1 UNK1 -0.3397 5 C3 0.8570 -2.8017 -2.2048 C.3 1 UNK1 0.1939 6 C4 0.9051 -4.3279 -2.0490 C.3 1 UNK1 0.0205 7 C5 1.5787 -4.9476 -3.2744 C.3 1 UNK1 0.0169 8 C6 1.5834 -6.4711 -3.1339 C.3 1 UNK1 -0.0563 9 C7 0.8340 -4.5638 -4.5289 C.2 1 UNK1 0.1903 10 C8 0.2048 -3.3815 -4.5692 C.2 1 UNK1 0.2888 11 N -0.5074 -2.8709 -5.6378 N.pl3 1 UNK1 -0.2159 12 C9 -1.0170 -1.5387 -5.2865 C.3 1 UNK1 0.1165 13 C10 -0.5327 -1.2942 -3.8463 C.3 1 UNK1 0.1186 14 N1 0.2061 -2.5038 -3.4874 N.pl3 1 UNK1 -0.1937 15 C11 -0.7205 -3.5504 -6.9181 C.3 1 UNK1 0.1072 16 C12 -2.1544 -4.0042 -7.0134 C.ar 1 UNK1 0.0100 17 C13 -2.5553 -5.1932 -6.4220 C.ar 1 UNK1 -0.0507 18 C14 -3.8836 -5.5711 -6.5344 C.ar 1 UNK1 -0.0244 19 C15 -4.7602 -4.7552 -7.2283 C.ar 1 UNK1 0.1292 20 Cl -6.4272 -5.2164 -7.3769 Cl 1 UNK1 -0.0620 21 N2 -4.3430 -3.6304 -7.7777 N.ar 1 UNK1 -0.2432 22 C16 -3.0869 -3.2382 -7.6859 C.ar 1 UNK1 0.0360 23 N3 0.7995 -5.4765 -5.6945 N.pl3 1 UNK1 0.0602 24 O1 1.6053 -5.3415 -6.5978 O.2 1 UNK1 -0.1262 25 O2 -0.0348 -6.3622 -5.7499 O.2 1 UNK1 -0.1262 26 H -1.2122 1.5769 0.9700 H 1 UNK1 0.0230 27 H1 -1.0155 1.6299 -0.7654 H 1 UNK1 0.0230 28 H2 0.3887 1.5422 0.2707 H 1 UNK1 0.0230 29 H3 -1.6972 -0.6167 -0.0315 H 1 UNK1 0.0285 30 H4 -0.2930 -0.7044 1.0046 H 1 UNK1 0.0285 31 H5 1.1704 -0.4864 -0.9604 H 1 UNK1 0.0561 32 H6 -0.2338 -0.3988 -1.9965 H 1 UNK1 0.0561 33 H7 1.8447 -2.3908 -2.1810 H 1 UNK1 0.1089 34 H8 -0.0910 -4.7083 -1.9597 H 1 UNK1 0.0336 35 H9 1.4641 -4.5781 -1.1716 H 1 UNK1 0.0336 36 H10 2.5832 -4.5849 -3.3406 H 1 UNK1 0.0367 37 H11 0.5762 -6.8263 -3.0683 H 1 UNK1 0.0236 38 H12 2.1170 -6.7459 -2.2481 H 1 UNK1 0.0236 39 H13 2.0603 -6.9065 -3.9871 H 1 UNK1 0.0236 40 H14 -2.0859 -1.5209 -5.3320 H 1 UNK1 0.0764 41 H15 -0.6691 -0.7845 -5.9611 H 1 UNK1 0.0764 42 H16 -1.3645 -1.1520 -3.1884 H 1 UNK1 0.0765 43 H17 0.0720 -0.4149 -3.7685 H 1 UNK1 0.0765 44 H18 -0.0726 -4.3994 -6.9835 H 1 UNK1 0.0778 45 H19 -0.5059 -2.8754 -7.7202 H 1 UNK1 0.0778 46 H20 -1.8801 -5.7825 -5.9103 H 1 UNK1 0.0623 47 H21 -4.2151 -6.4496 -6.1062 H 1 UNK1 0.0648 48 H22 -2.7973 -2.3486 -8.1216 H 1 UNK1 0.0834 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 14 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 2 11 9 23 1 12 10 14 1 13 10 11 1 14 11 12 1 15 11 15 1 16 12 13 1 17 13 14 1 18 15 16 1 19 16 22 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 1 24 19 21 ar 25 21 22 ar 26 23 24 2 27 23 25 2 28 1 26 1 29 1 27 1 30 1 28 1 31 2 29 1 32 2 30 1 33 3 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 8 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 15 44 1 47 15 45 1 48 17 46 1 49 18 47 1 50 22 48 1 @MOLECULE FDBD02029 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3825 0.0096 C.ar 1 UNK1 -0.0527 2 C1 1.1930 2.0590 0.0017 C.ar 1 UNK1 -0.0245 3 C2 2.3709 1.3334 -0.0134 C.ar 1 UNK1 0.1292 4 Cl 3.8931 2.1680 -0.0229 Cl 1 UNK1 -0.0620 5 N 2.3501 0.0138 -0.0203 N.ar 1 UNK1 -0.2432 6 C3 1.2174 -0.6616 -0.0131 C.ar 1 UNK1 0.0340 7 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0083 8 C5 -1.2871 -0.7844 0.0111 C.3 1 UNK1 0.0793 9 N1 -1.6912 -1.0437 1.3952 N.pl3 1 UNK1 -0.1585 10 C6 -1.2488 -2.2336 2.0859 C.3 1 UNK1 0.0662 11 C7 -1.7901 -2.2985 3.5189 C.3 1 UNK1 0.0627 12 S -2.7811 -0.7818 3.6923 S.3 1 UNK1 0.1301 13 C8 -2.4822 -0.1742 2.0604 C.2 1 UNK1 0.4065 14 N2 -2.9636 0.9536 1.5649 N.2 1 UNK1 0.0435 15 C9 -3.7562 1.7448 2.3277 C.1 1 UNK1 0.2531 16 N3 -4.4207 2.4082 2.9671 N.1 1 UNK1 -0.1657 17 H -0.9103 1.8985 0.0209 H 1 UNK1 0.0622 18 H1 1.2148 3.0908 0.0070 H 1 UNK1 0.0648 19 H2 1.2389 -1.6934 -0.0188 H 1 UNK1 0.0833 20 H3 -1.1449 -1.7141 -0.4991 H 1 UNK1 0.0552 21 H4 -2.0495 -0.2193 -0.4832 H 1 UNK1 0.0552 22 H5 -0.1793 -2.2362 2.1198 H 1 UNK1 0.0512 23 H6 -1.6204 -3.0836 1.5527 H 1 UNK1 0.0512 24 H7 -0.9881 -2.3106 4.2271 H 1 UNK1 0.0435 25 H8 -2.3621 -3.1843 3.7008 H 1 UNK1 0.0435 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 3 18 1 17 1 19 2 18 1 20 6 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 @MOLECULE FDBD02030 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2617 1.4325 0.1279 C.3 1 UNK1 -0.0430 2 N -0.1929 -0.0338 0.1825 N.4 1 UNK1 0.2343 3 C1 0.3031 -0.4894 1.4881 C.3 1 UNK1 -0.0430 4 C2 -1.4985 -0.6338 -0.1231 C.3 1 UNK1 0.0000 5 C3 -1.3224 -2.1301 -0.3897 C.3 1 UNK1 0.0589 6 S -0.3189 -2.3643 -1.8825 S.3 1 UNK1 0.0073 7 S1 -0.5049 -4.3719 -2.2530 S.O2 1 UNK1 0.0485 8 O 0.3931 -4.6692 -3.3133 O.2 1 UNK1 -0.1581 9 O1 -0.4566 -5.0194 -0.9889 O.2 1 UNK1 -0.1581 10 C4 -2.1277 -4.6373 -2.8861 C.ar 1 UNK1 0.1001 11 C5 -3.1874 -4.8193 -2.0173 C.ar 1 UNK1 -0.0359 12 C6 -4.4605 -5.0275 -2.5141 C.ar 1 UNK1 -0.0599 13 C7 -4.6740 -5.0532 -3.8796 C.ar 1 UNK1 -0.0616 14 C8 -3.6144 -4.8703 -4.7484 C.ar 1 UNK1 -0.0599 15 C9 -2.3421 -4.6578 -4.2516 C.ar 1 UNK1 -0.0359 16 C10 -2.4419 -0.4350 1.0649 C.3 1 UNK1 0.0589 17 S2 -2.8110 1.3309 1.2550 S.3 1 UNK1 0.0073 18 S3 -3.9851 1.7347 -0.3763 S.O2 1 UNK1 0.0485 19 O2 -4.1530 3.1453 -0.4104 O.2 1 UNK1 -0.1581 20 O3 -3.4399 0.9905 -1.4571 O.2 1 UNK1 -0.1581 21 C11 -5.5772 1.0518 -0.0549 C.ar 1 UNK1 0.1001 22 C12 -5.8584 -0.2501 -0.4251 C.ar 1 UNK1 -0.0359 23 C13 -7.1075 -0.7859 -0.1730 C.ar 1 UNK1 -0.0599 24 C14 -8.0753 -0.0200 0.4497 C.ar 1 UNK1 -0.0616 25 C15 -7.7938 1.2816 0.8207 C.ar 1 UNK1 -0.0599 26 C16 -6.5433 1.8160 0.5725 C.ar 1 UNK1 -0.0359 27 H 0.7001 1.8433 0.3538 H 1 UNK1 0.0777 28 H1 -0.9762 1.7829 0.8432 H 1 UNK1 0.0777 29 H2 -0.5591 1.7393 -0.8531 H 1 UNK1 0.0777 30 H3 0.4687 -0.3432 -0.5295 H 1 UNK1 0.2031 31 H4 -0.3741 -0.1774 2.2556 H 1 UNK1 0.0777 32 H5 1.2686 -0.0657 1.6705 H 1 UNK1 0.0777 33 H6 0.3761 -1.5569 1.4892 H 1 UNK1 0.0777 34 H7 -1.9129 -0.1634 -0.9902 H 1 UNK1 0.0868 35 H8 -2.2817 -2.5827 -0.5302 H 1 UNK1 0.0448 36 H9 -0.8319 -2.5858 0.4449 H 1 UNK1 0.0448 37 H10 -3.0281 -4.7997 -0.9979 H 1 UNK1 0.0637 38 H11 -5.2516 -5.1638 -1.8655 H 1 UNK1 0.0618 39 H12 -5.6244 -5.2089 -4.2504 H 1 UNK1 0.0618 40 H13 -3.7733 -4.8924 -5.7679 H 1 UNK1 0.0618 41 H14 -1.5522 -4.5144 -4.9001 H 1 UNK1 0.0637 42 H15 -1.9751 -0.7998 1.9560 H 1 UNK1 0.0448 43 H16 -3.3507 -0.9728 0.8925 H 1 UNK1 0.0448 44 H17 -5.1358 -0.8220 -0.8897 H 1 UNK1 0.0637 45 H18 -7.3175 -1.7577 -0.4497 H 1 UNK1 0.0618 46 H19 -9.0079 -0.4199 0.6376 H 1 UNK1 0.0618 47 H20 -8.5172 1.8543 1.2830 H 1 UNK1 0.0618 48 H21 -6.3310 2.7854 0.8556 H 1 UNK1 0.0637 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 16 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 2 10 7 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 2 21 18 21 1 22 21 26 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 3 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 25 47 1 49 26 48 1 @MOLECULE FDBD02031 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2382 1.2990 0.0572 C.3 1 UNK1 -0.0127 2 N 0.0480 -0.1576 0.0540 N.3 1 UNK1 -0.3038 3 C1 0.7169 -0.7784 1.2052 C.3 1 UNK1 -0.0127 4 C2 -1.3797 -0.5021 0.0259 C.3 1 UNK1 0.0287 5 C3 -1.5399 -1.9852 -0.3141 C.3 1 UNK1 0.0188 6 S -0.8078 -2.3148 -1.9363 S.3 1 UNK1 -0.0663 7 C4 -1.1250 -4.0428 -2.0698 C.2 1 UNK1 0.2694 8 O -1.7004 -4.6266 -1.1714 O.2 1 UNK1 -0.2632 9 N1 -0.7298 -4.7177 -3.1675 N.am 1 UNK1 -0.3203 10 C5 -1.9986 -0.2235 1.3972 C.3 1 UNK1 0.0188 11 S1 -1.9943 1.5592 1.7101 S.3 1 UNK1 -0.0663 12 C6 -2.7395 1.5914 3.3065 C.2 1 UNK1 0.2694 13 O1 -3.0777 0.5525 3.8408 O.2 1 UNK1 -0.2632 14 N2 -2.9346 2.7673 3.9355 N.am 1 UNK1 -0.3203 15 H 1.2609 1.5326 -0.2387 H 1 UNK1 0.0391 16 H1 -0.4572 1.7578 -0.6457 H 1 UNK1 0.0391 17 H2 0.0519 1.6875 1.0585 H 1 UNK1 0.0391 18 H3 0.3017 -0.3738 2.1282 H 1 UNK1 0.0391 19 H4 0.5602 -1.8568 1.1783 H 1 UNK1 0.0391 20 H5 1.7850 -0.5653 1.1631 H 1 UNK1 0.0391 21 H6 -1.8841 0.1004 -0.7295 H 1 UNK1 0.0479 22 H7 -1.0356 -2.5877 0.4413 H 1 UNK1 0.0397 23 H8 -2.5993 -2.2408 -0.3349 H 1 UNK1 0.0397 24 H9 -0.2708 -4.2521 -3.8840 H 1 UNK1 0.1457 25 H10 -0.9044 -5.6690 -3.2409 H 1 UNK1 0.1457 26 H11 -3.0239 -0.5931 1.4149 H 1 UNK1 0.0397 27 H12 -1.4167 -0.7291 2.1679 H 1 UNK1 0.0397 28 H13 -2.6648 3.5959 3.5094 H 1 UNK1 0.1457 29 H14 -3.3448 2.7850 4.8143 H 1 UNK1 0.1457 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 3 18 1 8 3 19 1 9 3 20 1 10 4 5 1 11 4 10 1 12 4 21 1 13 5 6 1 14 5 22 1 15 5 23 1 16 6 7 1 17 7 8 2 18 7 9 am 19 9 24 1 20 9 25 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 12 13 2 26 12 14 am 27 14 28 1 28 14 29 1 @MOLECULE FDBD02032 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5971 -0.1112 -1.3368 C.3 1 UNK1 -0.0430 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK1 0.2343 3 C1 0.1304 1.3618 0.5274 C.3 1 UNK1 -0.0430 4 C2 -1.4027 -0.4336 -0.0104 C.3 1 UNK1 -0.0014 5 C3 -2.1491 0.4134 -1.0475 C.3 1 UNK1 0.0485 6 S -3.9220 0.4116 -0.5635 S.3 1 UNK1 -0.0754 7 S1 -4.7870 -0.4638 -2.2198 S.3 1 UNK1 -0.0119 8 S2 -3.4922 -1.9921 -2.6477 S.3 1 UNK1 -0.0016 9 S3 -3.9045 -3.3788 -1.1978 S.3 1 UNK1 -0.0119 10 S4 -3.0237 -2.5564 0.4774 S.3 1 UNK1 -0.0754 11 C4 -1.4331 -1.9524 -0.2175 C.3 1 UNK1 0.0485 12 H 1.6180 0.2069 -1.2999 H 1 UNK1 0.0777 13 H1 0.0546 0.5095 -2.0189 H 1 UNK1 0.0777 14 H2 0.5521 -1.1280 -1.6668 H 1 UNK1 0.0777 15 H3 0.5154 -0.6287 0.6240 H 1 UNK1 0.2031 16 H4 -0.4003 2.0397 -0.1080 H 1 UNK1 0.0777 17 H5 1.1641 1.6366 0.5578 H 1 UNK1 0.0777 18 H6 -0.2791 1.4040 1.5150 H 1 UNK1 0.0777 19 H7 -1.9189 -0.2662 0.9118 H 1 UNK1 0.0868 20 H8 -2.0335 -0.0125 -2.0222 H 1 UNK1 0.0441 21 H9 -1.7617 1.4103 -1.0778 H 1 UNK1 0.0441 22 H10 -0.6115 -2.4096 0.2933 H 1 UNK1 0.0441 23 H11 -1.3515 -2.1984 -1.2556 H 1 UNK1 0.0441 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 11 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBD02033 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5840 -0.1830 -1.3349 C.3 1 UNK1 -0.0430 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK1 0.2343 3 C1 0.1760 1.3770 0.4714 C.3 1 UNK1 -0.0430 4 C2 -1.4153 -0.3900 0.0152 C.3 1 UNK1 -0.0014 5 C3 -2.1443 0.3598 -1.0905 C.3 1 UNK1 0.0485 6 S -3.9287 0.3810 -0.7622 S.3 1 UNK1 -0.0762 7 S1 -4.4321 -1.6043 -0.9145 S.3 1 UNK1 -0.0239 8 S2 -3.1374 -2.4855 0.4141 S.3 1 UNK1 -0.0762 9 C4 -1.5211 -1.8975 -0.1642 C.3 1 UNK1 0.0485 10 H 1.6145 0.1046 -1.3168 H 1 UNK1 0.0777 11 H1 0.0559 0.4264 -2.0382 H 1 UNK1 0.0777 12 H2 0.5054 -1.2103 -1.6235 H 1 UNK1 0.0777 13 H3 0.5004 -0.6189 0.6455 H 1 UNK1 0.2031 14 H4 -0.3382 2.0451 -0.1875 H 1 UNK1 0.0777 15 H5 1.2178 1.6207 0.4846 H 1 UNK1 0.0777 16 H6 -0.2249 1.4712 1.4590 H 1 UNK1 0.0777 17 H7 -1.8707 -0.1327 0.9487 H 1 UNK1 0.0868 18 H8 -1.9629 -0.1263 -2.0263 H 1 UNK1 0.0441 19 H9 -1.7839 1.3666 -1.1259 H 1 UNK1 0.0441 20 H10 -0.7483 -2.3757 0.4005 H 1 UNK1 0.0441 21 H11 -1.4146 -2.1339 -1.2023 H 1 UNK1 0.0441 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBD02034 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6022 1.6797 0.0294 C.3 1 UNK1 -0.0430 2 N 0.4185 0.2254 -0.0656 N.4 1 UNK1 0.2343 3 C1 1.1360 -0.4675 1.0129 C.3 1 UNK1 -0.0430 4 C2 -1.0077 -0.1266 -0.0601 C.3 1 UNK1 -0.0001 5 C3 -1.1797 -1.5656 -0.5504 C.3 1 UNK1 0.0568 6 S -0.5899 -1.6962 -2.2609 S.3 1 UNK1 -0.0210 7 S1 -2.0933 -0.8094 -3.3361 S.3 1 UNK1 -0.0638 8 O -1.7762 -1.0065 -4.7071 O.2 1 UNK1 -0.3610 9 O1 -3.3139 -1.2414 -2.7507 O.2 1 UNK1 -0.3610 10 O2 -2.0030 0.6891 -3.0852 O.3 1 UNK1 -0.2817 11 C4 -1.5579 -0.0033 1.3622 C.3 1 UNK1 0.0568 12 S2 -1.5898 1.7440 1.8488 S.3 1 UNK1 -0.0210 13 S3 -3.0812 2.5218 0.6769 S.3 1 UNK1 -0.0638 14 O3 -3.0356 3.9312 0.8523 O.2 1 UNK1 -0.3610 15 O4 -2.9643 1.8923 -0.5917 O.2 1 UNK1 -0.3610 16 O5 -4.4056 2.0580 1.2664 O.3 1 UNK1 -0.2817 17 H 1.6475 1.9083 0.0234 H 1 UNK1 0.0777 18 H1 0.1644 2.0359 0.9385 H 1 UNK1 0.0777 19 H2 0.1285 2.1543 -0.8044 H 1 UNK1 0.0777 20 H3 0.8140 -0.0831 -0.9538 H 1 UNK1 0.2031 21 H4 0.7401 -0.1615 1.9587 H 1 UNK1 0.0777 22 H5 2.1761 -0.2211 0.9651 H 1 UNK1 0.0777 23 H6 1.0144 -1.5246 0.9005 H 1 UNK1 0.0777 24 H7 -1.5414 0.5371 -0.7078 H 1 UNK1 0.0868 25 H8 -2.2142 -1.8355 -0.5083 H 1 UNK1 0.0447 26 H9 -0.6133 -2.2251 0.0735 H 1 UNK1 0.0447 27 H10 -0.9312 -0.5497 2.0357 H 1 UNK1 0.0447 28 H11 -2.5506 -0.4013 1.3964 H 1 UNK1 0.0447 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 11 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 2 10 7 10 1 11 11 12 1 12 12 13 1 13 13 14 2 14 13 15 2 15 13 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 11 27 1 27 11 28 1 @MOLECULE FDBD02035 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0477 -1.1572 0.8103 C.ar 1 UNK1 -0.0568 2 C1 2.3789 -0.7933 0.8879 C.ar 1 UNK1 -0.0475 3 C2 2.8214 0.3506 0.2483 C.ar 1 UNK1 0.0179 4 C3 1.9314 1.1298 -0.4687 C.ar 1 UNK1 -0.0475 5 C4 0.6004 0.7652 -0.5457 C.ar 1 UNK1 -0.0568 6 C5 0.1586 -0.3781 0.0936 C.ar 1 UNK1 -0.0359 7 C6 -1.2928 -0.7750 0.0097 C.3 1 UNK1 0.0559 8 C7 -1.9589 -0.5272 1.3386 C.ar 1 UNK1 -0.0359 9 C8 -1.6797 0.6266 2.0470 C.ar 1 UNK1 -0.0568 10 C9 -2.2908 0.8545 3.2656 C.ar 1 UNK1 -0.0475 11 C10 -3.1819 -0.0721 3.7763 C.ar 1 UNK1 0.0179 12 C11 -3.4609 -1.2265 3.0671 C.ar 1 UNK1 -0.0475 13 C12 -2.8533 -1.4511 1.8461 C.ar 1 UNK1 -0.0568 14 Br -4.0178 0.2388 5.4438 Br 1 UNK1 -0.0503 15 C13 -1.9870 0.0556 -1.0715 C.3 1 UNK1 0.2012 16 Cl -1.0696 -0.0832 -2.6175 Cl 1 UNK1 -0.0824 17 Cl1 -3.6664 -0.5545 -1.3124 Cl 1 UNK1 -0.0824 18 Cl2 -2.0429 1.7833 -0.5588 Cl 1 UNK1 -0.0824 19 Br1 4.6423 0.8493 0.3546 Br 1 UNK1 -0.0503 20 H 0.7175 -2.0106 1.2874 H 1 UNK1 0.0621 21 H1 3.0426 -1.3749 1.4229 H 1 UNK1 0.0629 22 H2 2.2611 1.9833 -0.9461 H 1 UNK1 0.0629 23 H3 -0.0637 1.3466 -1.0805 H 1 UNK1 0.0621 24 H4 -1.3649 -1.8136 -0.2373 H 1 UNK1 0.0439 25 H5 -1.0149 1.3179 1.6659 H 1 UNK1 0.0621 26 H6 -2.0823 1.7158 3.7944 H 1 UNK1 0.0629 27 H7 -4.1226 -1.9199 3.4496 H 1 UNK1 0.0629 28 H8 -3.0673 -2.3086 1.3133 H 1 UNK1 0.0621 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 10 7 15 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 14 1 17 12 13 ar 18 15 16 1 19 15 17 1 20 15 18 1 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 @MOLECULE FDBD02036 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0477 -1.1563 0.8109 C.ar 1 UNK1 -0.0565 2 C1 2.3789 -0.7925 0.8878 C.ar 1 UNK1 -0.0431 3 C2 2.8215 0.3510 0.2470 C.ar 1 UNK1 0.0410 4 C3 1.9310 1.1297 -0.4705 C.ar 1 UNK1 -0.0431 5 C4 0.6001 0.7649 -0.5468 C.ar 1 UNK1 -0.0565 6 C5 0.1585 -0.3778 0.0938 C.ar 1 UNK1 -0.0358 7 C6 -1.2928 -0.7750 0.0102 C.3 1 UNK1 0.0559 8 C7 -1.9590 -0.5261 1.3389 C.ar 1 UNK1 -0.0358 9 C8 -1.6796 0.6281 2.0465 C.ar 1 UNK1 -0.0565 10 C9 -2.2902 0.8568 3.2652 C.ar 1 UNK1 -0.0431 11 C10 -3.1817 -0.0694 3.7766 C.ar 1 UNK1 0.0410 12 C11 -3.4612 -1.2242 3.0677 C.ar 1 UNK1 -0.0431 13 C12 -2.8536 -1.4495 1.8469 C.ar 1 UNK1 -0.0565 14 Cl -3.9486 0.2169 5.3074 Cl 1 UNK1 -0.0835 15 C13 -1.9871 0.0546 -1.0717 C.3 1 UNK1 0.2012 16 Cl1 -1.0697 -0.0851 -2.6175 Cl 1 UNK1 -0.0824 17 Cl2 -3.6664 -0.5560 -1.3121 Cl 1 UNK1 -0.0824 18 Cl3 -2.0435 1.7827 -0.5604 Cl 1 UNK1 -0.0824 19 Cl4 4.4932 0.8088 0.3437 Cl 1 UNK1 -0.0835 20 H 0.7175 -2.0092 1.2889 H 1 UNK1 0.0621 21 H1 3.0426 -1.3738 1.4232 H 1 UNK1 0.0632 22 H2 2.2605 1.9828 -0.9487 H 1 UNK1 0.0632 23 H3 -0.0641 1.3457 -1.0821 H 1 UNK1 0.0621 24 H4 -1.3647 -1.8138 -0.2359 H 1 UNK1 0.0439 25 H5 -1.0150 1.3191 1.6647 H 1 UNK1 0.0621 26 H6 -2.0812 1.7183 3.7936 H 1 UNK1 0.0632 27 H7 -4.1232 -1.9172 3.4504 H 1 UNK1 0.0632 28 H8 -3.0678 -2.3072 1.3145 H 1 UNK1 0.0621 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 10 7 15 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 14 1 17 12 13 ar 18 15 16 1 19 15 17 1 20 15 18 1 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 @MOLECULE FDBD02037 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3016 2.0117 -0.5658 C.3 1 UNK1 -0.0613 2 C1 0.1372 0.5927 -0.1987 C.3 1 UNK1 -0.0305 3 C2 0.8073 -0.0489 -1.3863 C.ar 1 UNK1 -0.0476 4 C3 0.0560 -0.7609 -2.3026 C.ar 1 UNK1 -0.0583 5 C4 0.6707 -1.3495 -3.3920 C.ar 1 UNK1 -0.0577 6 C5 2.0365 -1.2257 -3.5652 C.ar 1 UNK1 -0.0374 7 C6 2.7877 -0.5130 -2.6494 C.ar 1 UNK1 -0.0577 8 C7 2.1724 0.0792 -1.5623 C.ar 1 UNK1 -0.0583 9 C8 2.7068 -1.8682 -4.7522 C.3 1 UNK1 0.0391 10 C9 3.6937 -0.9023 -5.3555 C.ar 1 UNK1 -0.0374 11 C10 5.0350 -1.2314 -5.4147 C.ar 1 UNK1 -0.0577 12 C11 5.9403 -0.3453 -5.9681 C.ar 1 UNK1 -0.0583 13 C12 5.5043 0.8696 -6.4627 C.ar 1 UNK1 -0.0476 14 C13 6.4913 1.8358 -7.0655 C.3 1 UNK1 -0.0305 15 C14 6.6218 1.5622 -8.5652 C.3 1 UNK1 -0.0613 16 C15 4.1628 1.1982 -6.4048 C.ar 1 UNK1 -0.0583 17 C16 3.2569 0.3105 -5.8549 C.ar 1 UNK1 -0.0577 18 C17 3.4411 -3.1323 -4.3009 C.3 1 UNK1 0.1185 19 Cl 4.5660 -2.7246 -2.9521 Cl 1 UNK1 -0.1036 20 Cl1 2.2421 -4.3542 -3.7351 Cl 1 UNK1 -0.1036 21 H -0.7774 2.4673 0.2774 H 1 UNK1 0.0233 22 H1 -0.9891 1.9718 -1.3848 H 1 UNK1 0.0233 23 H2 0.5548 2.5884 -0.8468 H 1 UNK1 0.0233 24 H3 -0.7192 0.0160 0.0823 H 1 UNK1 0.0311 25 H4 0.8247 0.6326 0.6203 H 1 UNK1 0.0311 26 H5 -0.9637 -0.8530 -2.1734 H 1 UNK1 0.0620 27 H6 0.1099 -1.8813 -4.0759 H 1 UNK1 0.0621 28 H7 3.8078 -0.4230 -2.7772 H 1 UNK1 0.0621 29 H8 2.7322 0.6169 -0.8822 H 1 UNK1 0.0620 30 H9 1.9684 -2.1262 -5.4823 H 1 UNK1 0.0423 31 H10 5.3605 -2.1386 -5.0458 H 1 UNK1 0.0621 32 H11 6.9417 -0.5908 -6.0120 H 1 UNK1 0.0620 33 H12 7.4446 1.7112 -6.5959 H 1 UNK1 0.0311 34 H13 6.1475 2.8377 -6.9143 H 1 UNK1 0.0311 35 H14 6.9656 0.5603 -8.7164 H 1 UNK1 0.0233 36 H15 7.3226 2.2482 -8.9932 H 1 UNK1 0.0233 37 H16 5.6685 1.6868 -9.0348 H 1 UNK1 0.0233 38 H17 3.8376 2.1062 -6.7721 H 1 UNK1 0.0620 39 H18 2.2546 0.5532 -5.8172 H 1 UNK1 0.0621 40 H19 3.9986 -3.5332 -5.1215 H 1 UNK1 0.0643 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 11 9 18 1 12 10 17 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 1 17 13 16 ar 18 14 15 1 19 16 17 ar 20 18 19 1 21 18 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 @MOLECULE FDBD02038 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0691 2 C1 1.4167 2.0553 -0.0004 C.3 1 UNK1 0.0691 3 C2 2.1328 1.5619 -1.2592 C.3 1 UNK1 0.0691 4 C3 2.1536 0.0321 -1.2676 C.3 1 UNK1 0.0691 5 C4 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0691 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0691 7 Cl 0.8741 -0.6013 1.4627 Cl 1 UNK1 -0.1187 8 Cl1 -0.1538 0.0998 -2.7175 Cl 1 UNK1 -0.1187 9 Cl2 2.9975 -0.5494 -2.7511 Cl 1 UNK1 -0.1187 10 Cl3 1.2608 2.1592 -2.7199 Cl 1 UNK1 -0.1187 11 Cl4 1.3923 3.8582 0.0095 Cl 1 UNK1 -0.1187 12 Cl5 -0.8626 2.1072 1.4938 Cl 1 UNK1 -0.1187 13 H -0.5362 1.8803 -0.8564 H 1 UNK1 0.0495 14 H1 1.9342 1.7008 0.8665 H 1 UNK1 0.0495 15 H2 3.1366 1.9323 -1.2668 H 1 UNK1 0.0495 16 H3 2.6711 -0.3223 -0.4007 H 1 UNK1 0.0495 17 H4 0.7327 -1.5674 -1.2627 H 1 UNK1 0.0495 18 H5 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0495 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 2 3 1 5 2 11 1 6 3 4 1 7 3 10 1 8 4 5 1 9 4 9 1 10 5 6 1 11 5 8 1 12 6 7 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 @MOLECULE FDBD02039 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0127 1.0858 0.0080 C.3 1 UNK1 0.0691 2 C1 -0.7527 1.5927 -1.2315 C.3 1 UNK1 0.0691 3 C2 -0.0366 1.0992 -2.4903 C.3 1 UNK1 0.0691 4 C3 1.3988 1.6288 -2.5012 C.3 1 UNK1 0.0691 5 C4 2.1388 1.1220 -1.2617 C.3 1 UNK1 0.0691 6 C5 1.4227 1.6154 -0.0028 C.3 1 UNK1 0.0691 7 Cl 1.3982 3.4182 0.0071 Cl 1 UNK1 -0.1187 8 Cl1 2.1633 -0.6808 -1.2716 Cl 1 UNK1 -0.1187 9 Cl2 1.3744 3.4316 -2.4913 Cl 1 UNK1 -0.1187 10 Cl3 -0.9086 1.6965 -3.9510 Cl 1 UNK1 -0.1187 11 Cl4 -2.4442 0.9686 -1.2187 Cl 1 UNK1 -0.1187 12 Cl5 -0.8566 1.6673 1.4914 Cl 1 UNK1 -0.1187 13 H 0.0018 0.0159 0.0021 H 1 UNK1 0.0495 14 H1 -0.7672 2.6626 -1.2256 H 1 UNK1 0.0495 15 H2 -0.0221 0.0293 -2.4961 H 1 UNK1 0.0495 16 H3 1.8996 1.2837 -3.3816 H 1 UNK1 0.0495 17 H4 3.1426 1.4924 -1.2693 H 1 UNK1 0.0495 18 H5 1.9402 1.2610 0.8641 H 1 UNK1 0.0495 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 2 3 1 5 2 11 1 6 3 4 1 7 3 10 1 8 4 5 1 9 4 9 1 10 5 6 1 11 5 8 1 12 6 7 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 @MOLECULE FDBD02040 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0719 0.9551 -0.4293 C.3 1 UNK1 0.0788 2 O 0.1023 1.2438 0.9699 O.3 1 UNK1 -0.4951 3 C1 0.7016 0.3284 1.7759 C.ar 1 UNK1 0.1201 4 C2 1.2543 -0.8214 1.2307 C.ar 1 UNK1 -0.0197 5 C3 1.8634 -1.7502 2.0521 C.ar 1 UNK1 -0.0544 6 C4 1.9221 -1.5349 3.4166 C.ar 1 UNK1 -0.0357 7 C5 1.3716 -0.3901 3.9625 C.ar 1 UNK1 -0.0544 8 C6 0.7668 0.5447 3.1447 C.ar 1 UNK1 -0.0197 9 C7 2.5867 -2.5500 4.3104 C.3 1 UNK1 0.0559 10 C8 1.5366 -3.2880 5.1001 C.ar 1 UNK1 -0.0357 11 C9 0.3673 -3.6933 4.4834 C.ar 1 UNK1 -0.0544 12 C10 -0.5969 -4.3700 5.2051 C.ar 1 UNK1 -0.0197 13 C11 -0.3912 -4.6428 6.5497 C.ar 1 UNK1 0.1201 14 C12 0.7829 -4.2351 7.1661 C.ar 1 UNK1 -0.0197 15 C13 1.7465 -3.5637 6.4386 C.ar 1 UNK1 -0.0544 16 O1 -1.3384 -5.3080 7.2619 O.3 1 UNK1 -0.4951 17 C14 -1.0589 -5.5542 8.6415 C.3 1 UNK1 0.0788 18 C15 3.3743 -3.5445 3.4551 C.3 1 UNK1 0.2012 19 Cl 4.4944 -2.6450 2.3655 Cl 1 UNK1 -0.0824 20 Cl1 4.3272 -4.6368 4.5274 Cl 1 UNK1 -0.0824 21 Cl2 2.2296 -4.5238 2.4644 Cl 1 UNK1 -0.0824 22 H -0.4241 1.7496 -0.9467 H 1 UNK1 0.0660 23 H1 -0.4557 0.0387 -0.5930 H 1 UNK1 0.0660 24 H2 1.0727 0.8608 -0.7959 H 1 UNK1 0.0660 25 H3 1.2104 -0.9827 0.2123 H 1 UNK1 0.0654 26 H4 2.2750 -2.6055 1.6469 H 1 UNK1 0.0622 27 H5 1.4125 -0.2338 4.9818 H 1 UNK1 0.0622 28 H6 0.3638 1.4032 3.5517 H 1 UNK1 0.0654 29 H7 3.2534 -2.0512 4.9825 H 1 UNK1 0.0439 30 H8 0.2147 -3.4901 3.4832 H 1 UNK1 0.0622 31 H9 -1.4695 -4.6723 4.7444 H 1 UNK1 0.0654 32 H10 0.9363 -4.4332 8.1672 H 1 UNK1 0.0654 33 H11 2.6237 -3.2677 6.8946 H 1 UNK1 0.0622 34 H12 -1.8788 -6.0813 9.0830 H 1 UNK1 0.0660 35 H13 -0.9191 -4.6226 9.1489 H 1 UNK1 0.0660 36 H14 -0.1695 -6.1431 8.7257 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 11 9 18 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 16 1 18 14 15 ar 19 16 17 1 20 18 19 1 21 18 20 1 22 18 21 1 23 1 22 1 24 1 23 1 25 1 24 1 26 4 25 1 27 5 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 14 32 1 34 15 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBD02041 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3802 0.0096 C.ar 1 UNK1 0.0806 2 C1 1.1718 2.0903 0.0021 C.ar 1 UNK1 0.0826 3 C2 2.3806 1.4173 -0.0135 C.ar 1 UNK1 0.1035 4 C3 2.4013 0.0298 -0.0212 C.ar 1 UNK1 0.1563 5 C4 1.2091 -0.6803 -0.0132 C.ar 1 UNK1 0.1035 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0826 7 Cl -1.4897 -0.8919 0.0121 Cl 1 UNK1 -0.0804 8 Cl1 1.2321 -2.4161 -0.0233 Cl 1 UNK1 -0.0781 9 O 3.5883 -0.6331 -0.0370 O.3 1 UNK1 -0.5038 10 Cl2 3.8706 2.3082 -0.0241 Cl 1 UNK1 -0.0781 11 Cl3 1.1453 3.8261 0.0117 Cl 1 UNK1 -0.0804 12 Cl4 -1.5322 2.2266 0.0359 Cl 1 UNK1 -0.0804 13 H 4.3930 -0.1530 -0.0424 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 13 1 @MOLECULE FDBD02042 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8441 -0.6935 1.3109 C.ar 1 UNK1 -0.0565 2 C1 2.1864 -0.3834 1.4224 C.ar 1 UNK1 -0.0431 3 C2 2.8561 0.1841 0.3531 C.ar 1 UNK1 0.0410 4 C3 2.1817 0.4408 -0.8274 C.ar 1 UNK1 -0.0431 5 C4 0.8394 0.1303 -0.9377 C.ar 1 UNK1 -0.0565 6 C5 0.1707 -0.4366 0.1312 C.ar 1 UNK1 -0.0373 7 C6 -1.2928 -0.7750 0.0102 C.3 1 UNK1 0.0391 8 C7 -1.9674 -0.5702 1.3422 C.ar 1 UNK1 -0.0373 9 C8 -1.7287 0.5820 2.0677 C.ar 1 UNK1 -0.0565 10 C9 -2.3471 0.7704 3.2893 C.ar 1 UNK1 -0.0431 11 C10 -3.2056 -0.1942 3.7858 C.ar 1 UNK1 0.0410 12 C11 -3.4446 -1.3470 3.0590 C.ar 1 UNK1 -0.0431 13 C12 -2.8293 -1.5321 1.8353 C.ar 1 UNK1 -0.0565 14 Cl -3.9824 0.0414 5.3204 Cl 1 UNK1 -0.0835 15 C13 -1.9417 0.1343 -1.0353 C.3 1 UNK1 0.1185 16 Cl1 -3.6698 -0.3336 -1.2490 Cl 1 UNK1 -0.1036 17 Cl2 -1.8469 1.8481 -0.4832 Cl 1 UNK1 -0.1036 18 Cl3 4.5419 0.5743 0.4926 Cl 1 UNK1 -0.0835 19 H 0.3445 -1.1169 2.1085 H 1 UNK1 0.0621 20 H1 2.6890 -0.5752 2.3031 H 1 UNK1 0.0632 21 H2 2.6808 0.8640 -1.6254 H 1 UNK1 0.0632 22 H3 0.3363 0.3217 -1.8182 H 1 UNK1 0.0621 23 H4 -1.3992 -1.7964 -0.2902 H 1 UNK1 0.0423 24 H5 -1.0886 1.3017 1.6971 H 1 UNK1 0.0621 25 H6 -2.1685 1.6305 3.8310 H 1 UNK1 0.0632 26 H7 -4.0821 -2.0685 3.4305 H 1 UNK1 0.0632 27 H8 -3.0133 -2.3885 1.2896 H 1 UNK1 0.0621 28 H9 -1.4262 0.0308 -1.9672 H 1 UNK1 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 18 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 10 7 15 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 14 1 17 12 13 ar 18 15 16 1 19 15 17 1 20 1 19 1 21 2 20 1 22 4 21 1 23 5 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 15 28 1 @MOLECULE FDBD02043 26 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5420 0.0105 C.2 1 UNK1 -0.0842 2 C1 1.2297 1.9709 0.0009 C.2 1 UNK1 -0.0842 3 C2 2.1654 0.7412 -0.0263 C.3 1 UNK1 -0.0172 4 C3 1.2604 -0.1782 -0.9149 C.3 1 UNK1 -0.0398 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0172 6 C5 0.5223 -0.3448 1.4203 C.3 1 UNK1 -0.0024 7 C6 1.9992 0.1636 1.4014 C.3 1 UNK1 -0.0024 8 C7 2.8317 -1.1240 1.6210 C.3 1 UNK1 0.1196 9 C8 2.6131 -2.0164 0.3995 C.2 1 UNK1 0.0585 10 C9 1.3611 -2.4477 0.4145 C.2 1 UNK1 0.0585 11 C10 0.6651 -1.8708 1.6470 C.3 1 UNK1 0.1196 12 C11 1.8930 -1.8817 2.6407 C.3 1 UNK1 0.1663 13 Cl 2.4719 -3.5486 2.9999 Cl 1 UNK1 -0.0964 14 Cl1 1.5808 -0.9247 4.1333 Cl 1 UNK1 -0.0964 15 Cl2 -0.8115 -2.7432 2.2099 Cl 1 UNK1 -0.1086 16 Cl3 0.6415 -3.4961 -0.7682 Cl 1 UNK1 -0.0851 17 Cl4 3.8009 -2.4078 -0.8053 Cl 1 UNK1 -0.0851 18 Cl5 4.5437 -0.8967 2.1460 Cl 1 UNK1 -0.1086 19 H -0.8628 2.1358 0.0217 H 1 UNK1 0.0572 20 H1 1.5296 2.9583 0.0100 H 1 UNK1 0.0572 21 H2 3.1859 0.8710 -0.3205 H 1 UNK1 0.0347 22 H3 1.6079 -1.1888 -0.9671 H 1 UNK1 0.0277 23 H4 1.1668 0.0541 -1.9552 H 1 UNK1 0.0277 24 H5 -0.8889 -0.5335 -0.2640 H 1 UNK1 0.0347 25 H6 -0.1371 0.0682 2.1548 H 1 UNK1 0.0331 26 H7 2.2820 0.9008 2.1235 H 1 UNK1 0.0331 @BOND 1 1 5 1 2 1 2 2 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 12 1 12 8 9 1 13 8 18 1 14 9 10 2 15 9 17 1 16 10 11 1 17 10 16 1 18 11 12 1 19 11 15 1 20 12 13 1 21 12 14 1 22 1 19 1 23 2 20 1 24 3 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 7 26 1 @MOLECULE FDBD02044 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5577 0.0106 C.3 1 UNK1 -0.0204 2 C1 1.4800 1.9447 -0.0016 C.3 1 UNK1 -0.0025 3 C2 1.8416 2.7353 1.2574 C.3 1 UNK1 0.0083 4 Br 0.7942 4.3982 1.3105 Br 1 UNK1 -0.0914 5 C3 2.2173 0.5678 -0.0161 C.3 1 UNK1 0.1195 6 C4 1.8877 -0.0463 1.3500 C.2 1 UNK1 0.0585 7 C5 0.6087 -0.3765 1.3604 C.2 1 UNK1 0.0582 8 C6 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1163 9 C7 1.2437 -0.2661 -0.9268 C.3 1 UNK1 0.1660 10 Cl 1.0438 0.4560 -2.5667 Cl 1 UNK1 -0.0964 11 Cl1 1.6934 -2.0105 -1.0025 Cl 1 UNK1 -0.0964 12 Cl2 -1.5449 -0.8212 -0.4339 Cl 1 UNK1 -0.1089 13 Cl3 -0.2407 -1.1084 2.6858 Cl 1 UNK1 -0.0851 14 Cl4 3.0051 -0.2696 2.6596 Cl 1 UNK1 -0.0851 15 Cl5 3.9532 0.5968 -0.5025 Cl 1 UNK1 -0.1086 16 H -0.5017 1.9280 0.8909 H 1 UNK1 0.0290 17 H1 -0.5606 1.9698 -0.8151 H 1 UNK1 0.0290 18 H2 1.7427 2.5662 -0.8321 H 1 UNK1 0.0331 19 H3 2.8851 2.9714 1.2429 H 1 UNK1 0.0385 20 H4 1.6210 2.1471 2.1235 H 1 UNK1 0.0385 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 9 1 7 5 6 1 8 5 15 1 9 6 7 2 10 6 14 1 11 7 8 1 12 7 13 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 11 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 @MOLECULE FDBD02045 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0278 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0053 3 C2 -1.4369 -0.5674 -0.0952 C.3 1 UNK1 0.0053 4 C3 -2.4572 0.5712 -0.1543 C.3 1 UNK1 0.0278 5 Cl -4.1247 -0.1138 -0.1187 Cl 1 UNK1 -0.1250 6 C4 -1.4304 -1.3690 -1.4357 C.3 1 UNK1 0.1201 7 C5 -1.2590 -0.2919 -2.5138 C.2 1 UNK1 0.0585 8 C6 -0.0313 0.1887 -2.4309 C.2 1 UNK1 0.0585 9 C7 0.6959 -0.5366 -1.2920 C.3 1 UNK1 0.1201 10 C8 0.0284 -1.9556 -1.4087 C.3 1 UNK1 0.1663 11 Cl1 0.3326 -2.9832 0.0413 Cl 1 UNK1 -0.0964 12 Cl2 0.4620 -2.7988 -2.9423 Cl 1 UNK1 -0.0964 13 Cl3 2.4973 -0.4645 -1.3196 Cl 1 UNK1 -0.1086 14 Cl4 0.6442 1.4294 -3.4399 Cl 1 UNK1 -0.0851 15 Cl5 -2.4718 0.2103 -3.6498 Cl 1 UNK1 -0.0851 16 Cl6 -2.7727 -2.5505 -1.6659 Cl 1 UNK1 -0.1086 17 Cl7 1.6728 2.1498 -0.0024 Cl 1 UNK1 -0.1250 18 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0433 19 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0433 20 H2 0.5062 -0.3024 0.8974 H 1 UNK1 0.0337 21 H3 -1.7064 -1.1686 0.7479 H 1 UNK1 0.0337 22 H4 -2.3192 1.1272 -1.0580 H 1 UNK1 0.0433 23 H5 -2.3192 1.2179 0.6869 H 1 UNK1 0.0433 @BOND 1 1 2 1 2 1 17 1 3 2 9 1 4 2 3 1 5 3 4 1 6 3 6 1 7 4 5 1 8 6 10 1 9 6 7 1 10 6 16 1 11 7 8 2 12 7 15 1 13 8 9 1 14 8 14 1 15 9 10 1 16 9 13 1 17 10 11 1 18 10 12 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 @MOLECULE FDBD02046 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5536 0.0106 C.3 1 UNK1 -0.0301 2 C1 1.4861 1.8879 -0.0020 C.3 1 UNK1 -0.0065 3 C2 2.1332 0.7711 -0.8789 C.3 1 UNK1 0.0084 4 C3 1.0518 -0.2841 -1.1132 C.3 1 UNK1 0.0553 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0508 6 Cl 0.5722 -0.6403 1.5866 Cl 1 UNK1 -0.1202 7 Cl1 0.2930 -0.2178 -2.7354 Cl 1 UNK1 -0.1199 8 C5 2.5698 1.5232 -2.1600 C.3 1 UNK1 0.1204 9 C6 1.3376 2.1323 -2.8274 C.2 1 UNK1 0.0585 10 C7 0.8459 3.0771 -2.0444 C.2 1 UNK1 0.0585 11 C8 1.7485 3.1859 -0.8121 C.3 1 UNK1 0.1191 12 C9 3.1315 2.8407 -1.4852 C.3 1 UNK1 0.1663 13 Cl2 4.4240 2.4966 -0.2801 Cl 1 UNK1 -0.0964 14 Cl3 3.6347 4.0691 -2.7022 Cl 1 UNK1 -0.0964 15 Cl4 1.6701 4.7390 0.1016 Cl 1 UNK1 -0.1087 16 Cl5 -0.5709 4.0275 -2.3620 Cl 1 UNK1 -0.0851 17 Cl6 0.7066 1.7156 -4.3933 Cl 1 UNK1 -0.0851 18 Cl7 3.7178 0.6554 -3.2514 Cl 1 UNK1 -0.1086 19 H -0.4952 1.9322 0.8909 H 1 UNK1 0.0283 20 H1 -0.5662 1.9846 -0.8017 H 1 UNK1 0.0283 21 H2 1.8516 1.9776 0.9996 H 1 UNK1 0.0326 22 H3 2.9742 0.2592 -0.4598 H 1 UNK1 0.0340 23 H4 1.4745 -1.2663 -1.0746 H 1 UNK1 0.0483 24 H5 -0.9519 -0.4596 -0.1634 H 1 UNK1 0.0480 @BOND 1 1 5 1 2 1 2 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 8 12 1 11 8 9 1 12 8 18 1 13 9 10 2 14 9 17 1 15 10 11 1 16 10 16 1 17 11 12 1 18 11 15 1 19 12 13 1 20 12 14 1 21 1 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 4 23 1 26 5 24 1 @MOLECULE FDBD02047 21 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5269 0.0104 C.2 1 UNK1 0.1818 2 O 0.9002 2.3104 0.0059 O.2 1 UNK1 -0.2934 3 C1 -1.5271 1.7894 0.0194 C.3 1 UNK1 0.1494 4 C2 -2.0843 0.8084 -1.0367 C.3 1 UNK1 0.1190 5 C3 -1.0648 -0.3873 -1.0484 C.3 1 UNK1 0.1190 6 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1494 7 C5 -1.0669 -0.3968 1.0491 C.3 1 UNK1 0.1190 8 C6 -2.0739 0.7842 1.0605 C.3 1 UNK1 0.1190 9 C7 -3.1657 0.4087 0.0245 C.3 1 UNK1 0.1249 10 C8 -3.1665 -1.1581 0.1024 C.3 1 UNK1 0.1630 11 C9 -1.6202 -1.4039 0.0069 C.3 1 UNK1 0.1249 12 Cl -1.0396 -3.1106 -0.0205 Cl 1 UNK1 -0.1111 13 Cl1 -3.8335 -1.7421 1.6724 Cl 1 UNK1 -0.0970 14 Cl2 -4.0402 -1.8895 -1.2949 Cl 1 UNK1 -0.0970 15 Cl3 -4.7523 1.2651 0.0342 Cl 1 UNK1 -0.1111 16 Cl4 -2.5814 1.4089 2.6739 Cl 1 UNK1 -0.1119 17 Cl5 -0.5151 -1.0287 2.6450 Cl 1 UNK1 -0.1119 18 Cl6 1.6067 -0.8260 -0.0157 Cl 1 UNK1 -0.1060 19 Cl7 -0.5412 -1.0087 -2.6579 Cl 1 UNK1 -0.1119 20 Cl8 -2.6303 1.4560 -2.6283 Cl 1 UNK1 -0.1119 21 Cl9 -2.0850 3.5036 0.0559 Cl 1 UNK1 -0.1060 @BOND 1 1 6 1 2 1 2 2 3 1 3 1 4 3 8 1 5 3 4 1 6 3 21 1 7 4 9 1 8 4 5 1 9 4 20 1 10 5 11 1 11 5 6 1 12 5 19 1 13 6 7 1 14 6 18 1 15 7 11 1 16 7 8 1 17 7 17 1 18 8 9 1 19 8 16 1 20 9 10 1 21 9 15 1 22 10 11 1 23 10 13 1 24 10 14 1 25 11 12 1 @MOLECULE FDBD02048 27 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5606 0.0106 C.3 1 UNK1 -0.0418 2 C1 1.5337 1.7543 -0.0032 C.3 1 UNK1 -0.0067 3 C2 2.0307 0.8126 1.1205 C.3 1 UNK1 -0.0036 4 C3 1.0049 -0.3626 1.1253 C.3 1 UNK1 -0.0036 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0067 6 C5 0.8392 -0.2179 -1.3076 C.3 1 UNK1 0.0886 7 C6 1.8563 0.9507 -1.3115 C.3 1 UNK1 0.0886 8 O 0.8091 0.8321 -2.2731 O.3 1 UNK1 -0.3677 9 C7 0.3559 -0.2755 2.5308 C.3 1 UNK1 0.1194 10 C8 -0.4167 1.0431 2.5817 C.2 1 UNK1 0.0585 11 C9 0.4548 2.0398 2.5779 C.2 1 UNK1 0.0585 12 C10 1.8643 1.4492 2.5247 C.3 1 UNK1 0.1194 13 C11 1.6143 0.1490 3.3845 C.3 1 UNK1 0.1663 14 Cl 1.1900 0.5261 5.0938 Cl 1 UNK1 -0.0964 15 Cl1 2.9660 -1.0337 3.2571 Cl 1 UNK1 -0.0964 16 Cl2 3.2015 2.5233 3.0859 Cl 1 UNK1 -0.1086 17 Cl3 0.0569 3.7293 2.6297 Cl 1 UNK1 -0.0851 18 Cl4 -2.1439 1.2126 2.6394 Cl 1 UNK1 -0.0851 19 Cl5 -0.5289 -1.7412 3.1016 Cl 1 UNK1 -0.1086 20 H -0.4766 1.9616 0.8908 H 1 UNK1 0.0272 21 H1 -0.5750 2.0425 -0.7664 H 1 UNK1 0.0272 22 H2 1.9077 2.7537 0.0765 H 1 UNK1 0.0330 23 H3 3.0565 0.5618 0.9479 H 1 UNK1 0.0329 24 H4 1.3911 -1.3462 0.9574 H 1 UNK1 0.0329 25 H5 -0.9361 -0.5118 0.0852 H 1 UNK1 0.0330 26 H6 0.7726 -1.2810 -1.4092 H 1 UNK1 0.0625 27 H7 2.8996 1.1633 -1.4176 H 1 UNK1 0.0625 @BOND 1 1 5 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 6 1 10 6 8 1 11 6 7 1 12 7 8 1 13 9 13 1 14 9 10 1 15 9 19 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 17 1 20 12 13 1 21 12 16 1 22 13 14 1 23 13 15 1 24 1 20 1 25 1 21 1 26 2 22 1 27 3 23 1 28 4 24 1 29 5 25 1 30 6 26 1 31 7 27 1 @MOLECULE FDBD02049 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0188 1.5369 0.0105 C.3 1 UNK1 -0.0315 2 C1 1.4754 1.9420 -0.0016 C.3 1 UNK1 0.0347 3 C2 2.1056 0.8925 -0.9495 C.3 1 UNK1 -0.0315 4 C3 1.3670 -0.4181 -0.6150 C.3 1 UNK1 -0.0079 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0079 6 C5 -1.0406 -0.4939 -1.0519 C.3 1 UNK1 0.1191 7 C6 -0.7767 0.3891 -2.2776 C.2 1 UNK1 0.0585 8 C7 0.3835 0.0374 -2.8021 C.2 1 UNK1 0.0585 9 C8 0.9687 -1.1030 -1.9603 C.3 1 UNK1 0.1191 10 C9 -0.3586 -1.8276 -1.5298 C.3 1 UNK1 0.1662 11 Cl -0.1017 -2.9942 -0.1793 Cl 1 UNK1 -0.0964 12 Cl1 -1.2176 -2.5810 -2.9245 Cl 1 UNK1 -0.0964 13 Cl2 2.2401 -2.1079 -2.7506 Cl 1 UNK1 -0.1087 14 Cl3 1.1203 0.7456 -4.2054 Cl 1 UNK1 -0.0851 15 Cl4 -1.8246 1.6378 -2.8745 Cl 1 UNK1 -0.0851 16 Cl5 -2.7481 -0.6178 -0.4865 Cl 1 UNK1 -0.1087 17 Cl6 1.6811 3.6063 -0.6637 Cl 1 UNK1 -0.1217 18 H -0.5036 1.9042 0.8908 H 1 UNK1 0.0283 19 H1 -0.5581 1.9422 -0.8200 H 1 UNK1 0.0283 20 H2 1.9201 1.9584 0.9715 H 1 UNK1 0.0466 21 H3 3.1545 0.7945 -0.7622 H 1 UNK1 0.0283 22 H4 2.0092 1.1636 -1.9801 H 1 UNK1 0.0283 23 H5 1.9689 -1.0420 0.0122 H 1 UNK1 0.0326 24 H6 -0.1791 -0.3903 0.9833 H 1 UNK1 0.0326 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 17 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 10 1 10 6 7 1 11 6 16 1 12 7 8 2 13 7 15 1 14 8 9 1 15 8 14 1 16 9 10 1 17 9 13 1 18 10 11 1 19 10 12 1 20 1 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 3 22 1 25 4 23 1 26 5 24 1 @MOLECULE FDBD02050 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0168 1.3905 0.0097 C.3 1 UNK1 0.0720 2 C1 1.4635 1.8096 -0.0022 C.3 1 UNK1 0.0177 3 C2 2.0956 1.3272 -1.2962 C.3 1 UNK1 0.0177 4 C3 2.9703 0.0802 -1.1856 C.3 1 UNK1 0.0720 5 O 2.0447 -0.9095 -0.6230 O.3 1 UNK1 -0.2675 6 S 0.6471 -0.7396 -1.1450 S.O 1 UNK1 0.3055 7 O1 0.1027 -2.0474 -1.0327 O.2 1 UNK1 -0.1962 8 O2 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2675 9 C4 2.8269 2.5678 -1.8710 C.3 1 UNK1 0.1212 10 C5 1.6444 3.4185 -2.3776 C.2 1 UNK1 0.0586 11 C6 0.9688 3.8372 -1.3217 C.2 1 UNK1 0.0586 12 C7 1.6588 3.3444 -0.0479 C.3 1 UNK1 0.1212 13 C8 3.1568 3.3714 -0.5556 C.3 1 UNK1 0.1664 14 Cl 4.2725 2.4734 0.5397 Cl 1 UNK1 -0.0964 15 Cl1 3.7396 5.0432 -0.8964 Cl 1 UNK1 -0.0964 16 Cl2 1.2716 4.2430 1.4664 Cl 1 UNK1 -0.1086 17 Cl3 -0.4768 4.7972 -1.3720 Cl 1 UNK1 -0.0851 18 Cl4 1.2683 3.7640 -4.0367 Cl 1 UNK1 -0.0851 19 Cl5 4.1902 2.2570 -3.0093 Cl 1 UNK1 -0.1086 20 H -0.5037 1.7550 0.8900 H 1 UNK1 0.0577 21 H1 -0.5539 1.7895 -0.8253 H 1 UNK1 0.0577 22 H2 1.8916 1.4001 0.8889 H 1 UNK1 0.0349 23 H3 1.3403 0.9651 -1.9620 H 1 UNK1 0.0349 24 H4 3.8011 0.2475 -0.5323 H 1 UNK1 0.0577 25 H5 3.4021 -0.2214 -2.1170 H 1 UNK1 0.0577 @BOND 1 1 8 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 2 10 6 8 1 11 9 13 1 12 9 10 1 13 9 19 1 14 10 11 2 15 10 18 1 16 11 12 1 17 11 17 1 18 12 13 1 19 12 16 1 20 13 14 1 21 13 15 1 22 1 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 @MOLECULE FDBD02051 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0720 2 C1 1.4183 1.9526 -0.0010 C.3 1 UNK1 0.0177 3 C2 1.9951 1.8578 -1.4251 C.3 1 UNK1 0.0177 4 C3 0.9537 1.2452 -2.3631 C.3 1 UNK1 0.0720 5 O 0.9308 -0.1726 -2.1865 O.3 1 UNK1 -0.2675 6 S -0.2079 -0.6769 -1.3155 S.O 1 UNK1 0.3055 7 O1 0.1454 -2.0333 -1.0813 O.2 1 UNK1 -0.1962 8 O2 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2675 9 C4 2.2304 3.3475 -1.8336 C.3 1 UNK1 0.1212 10 C5 0.8177 3.9379 -1.9212 C.2 1 UNK1 0.0586 11 C6 0.3235 4.0193 -0.6989 C.2 1 UNK1 0.0586 12 C7 1.3761 3.4839 0.3070 C.3 1 UNK1 0.1212 13 C8 2.6855 3.9488 -0.4531 C.3 1 UNK1 0.1664 14 Cl 4.1735 3.1573 0.1872 Cl 1 UNK1 -0.0964 15 Cl1 2.8451 5.7435 -0.5193 Cl 1 UNK1 -0.0964 16 Cl2 1.1636 3.9786 2.0278 Cl 1 UNK1 -0.1086 17 Cl3 -1.2477 4.6251 -0.2767 Cl 1 UNK1 -0.0851 18 Cl4 0.0063 4.4182 -3.3788 Cl 1 UNK1 -0.0851 19 Cl5 3.3242 3.6282 -3.2392 Cl 1 UNK1 -0.1086 20 H -0.5179 1.7701 0.8903 H 1 UNK1 0.0577 21 H1 -0.5352 1.7799 -0.8565 H 1 UNK1 0.0577 22 H2 1.9960 1.3920 0.7038 H 1 UNK1 0.0349 23 H3 2.8794 1.2574 -1.4744 H 1 UNK1 0.0349 24 H4 1.2077 1.4745 -3.3769 H 1 UNK1 0.0577 25 H5 -0.0113 1.6488 -2.1378 H 1 UNK1 0.0577 @BOND 1 1 8 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 2 10 6 8 1 11 9 13 1 12 9 10 1 13 9 19 1 14 10 11 2 15 10 18 1 16 11 12 1 17 11 17 1 18 12 13 1 19 12 16 1 20 13 14 1 21 13 15 1 22 1 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 @MOLECULE FDBD02052 27 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0194 1.5788 0.0107 C.3 1 UNK1 -0.0418 2 C1 1.5551 1.7465 -0.0034 C.3 1 UNK1 -0.0067 3 C2 1.9025 0.9249 1.2489 C.3 1 UNK1 -0.0036 4 C3 0.8737 -0.2537 1.2437 C.3 1 UNK1 -0.0036 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0067 6 C5 0.8517 -0.2259 -1.2800 C.3 1 UNK1 0.0886 7 C6 1.8730 0.9199 -1.2797 C.3 1 UNK1 0.0886 8 O 0.8147 0.8346 -2.2507 O.3 1 UNK1 -0.3677 9 C7 1.7599 -1.5128 1.2153 C.3 1 UNK1 0.1194 10 C8 2.5741 -1.5526 -0.0752 C.2 1 UNK1 0.0585 11 C9 3.4459 -0.5580 -0.0581 C.2 1 UNK1 0.0585 12 C10 3.2706 0.2179 1.2449 C.3 1 UNK1 0.1194 13 C11 2.9210 -1.0171 2.1771 C.3 1 UNK1 0.1663 14 Cl 2.3081 -0.5116 3.7902 Cl 1 UNK1 -0.0964 15 Cl1 4.2724 -2.1997 2.2828 Cl 1 UNK1 -0.0964 16 Cl2 4.6911 1.2028 1.7749 Cl 1 UNK1 -0.1086 17 Cl3 4.6317 -0.2376 -1.2878 Cl 1 UNK1 -0.0851 18 Cl4 2.4362 -2.7404 -1.3371 Cl 1 UNK1 -0.0851 19 Cl5 0.9722 -3.0668 1.6986 Cl 1 UNK1 -0.1086 20 H -0.4732 1.9840 0.8909 H 1 UNK1 0.0272 21 H1 -0.5760 2.0701 -0.7599 H 1 UNK1 0.0272 22 H2 2.0188 2.7108 -0.0049 H 1 UNK1 0.0330 23 H3 1.8976 1.6066 2.0736 H 1 UNK1 0.0329 24 H4 0.2032 -0.3524 2.0717 H 1 UNK1 0.0329 25 H5 -0.9025 -0.5755 0.0118 H 1 UNK1 0.0330 26 H6 0.7909 -1.2896 -1.3783 H 1 UNK1 0.0625 27 H7 2.9235 1.0990 -1.3756 H 1 UNK1 0.0625 @BOND 1 1 5 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 6 1 10 6 8 1 11 6 7 1 12 7 8 1 13 9 13 1 14 9 10 1 15 9 19 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 17 1 20 12 13 1 21 12 16 1 22 13 14 1 23 13 15 1 24 1 20 1 25 1 21 1 26 2 22 1 27 3 23 1 28 4 24 1 29 5 25 1 30 6 26 1 31 7 27 1 @MOLECULE FDBD02053 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0183 1.5004 0.0103 C.2 1 UNK1 -0.0810 2 C1 1.1769 2.0061 0.0016 C.2 1 UNK1 -0.0698 3 C2 2.2381 0.9391 -0.0125 C.3 1 UNK1 0.0575 4 C3 1.5025 -0.4102 -0.0001 C.3 1 UNK1 0.0140 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0105 6 C5 -0.5128 -0.4986 -1.3872 C.3 1 UNK1 0.1224 7 C6 0.2228 0.3927 -2.3954 C.2 1 UNK1 0.0588 8 C7 1.4992 0.0525 -2.3977 C.2 1 UNK1 0.0586 9 C8 1.6976 -1.0882 -1.3923 C.3 1 UNK1 0.1209 10 C9 0.3168 -1.8246 -1.5455 C.3 1 UNK1 0.1666 11 Cl 0.0072 -2.9963 -0.2106 Cl 1 UNK1 -0.0964 12 Cl1 0.1122 -2.5770 -3.1712 Cl 1 UNK1 -0.0964 13 Cl2 3.1900 -2.0796 -1.5940 Cl 1 UNK1 -0.1086 14 Cl3 2.7409 0.7740 -3.3730 Cl 1 UNK1 -0.0851 15 Cl4 -0.4988 1.6366 -3.3679 Cl 1 UNK1 -0.0851 16 Cl5 -2.3009 -0.6380 -1.5717 Cl 1 UNK1 -0.1083 17 Cl6 3.2395 1.0833 -1.5049 Cl 1 UNK1 -0.1170 18 H -0.8823 2.0646 0.0216 H 1 UNK1 0.0573 19 H1 1.3758 3.0187 0.0041 H 1 UNK1 0.0584 20 H2 2.8914 1.0316 0.8299 H 1 UNK1 0.0512 21 H3 1.8255 -1.0397 0.8026 H 1 UNK1 0.0346 22 H4 -0.5710 -0.3929 0.8176 H 1 UNK1 0.0368 @BOND 1 1 5 1 2 1 2 2 3 2 3 1 4 3 4 1 5 3 17 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 10 1 10 6 7 1 11 6 16 1 12 7 8 2 13 7 15 1 14 8 9 1 15 8 14 1 16 9 10 1 17 9 13 1 18 10 11 1 19 10 12 1 20 1 18 1 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 @MOLECULE FDBD02054 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5392 0.0105 C.3 1 UNK1 0.0345 2 C1 -0.5117 1.8960 1.4468 C.3 1 UNK1 0.0345 3 C2 -0.7211 0.5206 2.1152 C.3 1 UNK1 0.1390 4 Cl -2.4423 0.0056 1.9633 Cl 1 UNK1 -0.0906 5 O 0.1389 -0.3827 1.3883 O.3 1 UNK1 -0.3417 6 C3 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1390 7 Cl1 -1.5402 -0.6481 -0.6743 Cl 1 UNK1 -0.0906 8 C4 0.7365 2.5632 2.1046 C.3 1 UNK1 0.1226 9 C5 1.7565 1.4234 2.2144 C.2 1 UNK1 0.0586 10 C6 2.1740 1.1202 0.9985 C.2 1 UNK1 0.0586 11 C7 1.4599 2.0382 -0.0009 C.3 1 UNK1 0.1226 12 C8 1.3306 3.3386 0.8730 C.3 1 UNK1 0.1665 13 Cl2 0.1654 4.5253 0.1767 Cl 1 UNK1 -0.0964 14 Cl3 2.9296 4.0888 1.2353 Cl 1 UNK1 -0.0964 15 Cl4 2.2314 2.2062 -1.6219 Cl 1 UNK1 -0.1085 16 Cl5 3.3338 -0.1085 0.5997 Cl 1 UNK1 -0.0851 17 Cl6 2.2746 0.6619 3.6859 Cl 1 UNK1 -0.0851 18 Cl7 0.4300 3.5305 3.5950 Cl 1 UNK1 -0.1085 19 H -0.5933 1.9411 -0.7979 H 1 UNK1 0.0364 20 H1 -1.3843 2.5125 1.5058 H 1 UNK1 0.0364 21 H2 -0.4926 0.5413 3.1603 H 1 UNK1 0.0771 22 H3 0.7945 -0.3934 -0.6026 H 1 UNK1 0.0771 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 5 1 8 5 6 1 9 6 7 1 10 8 12 1 11 8 9 1 12 8 18 1 13 9 10 2 14 9 17 1 15 10 11 1 16 10 16 1 17 11 12 1 18 11 15 1 19 12 13 1 20 12 14 1 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 @MOLECULE FDBD02055 26 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0186 1.5219 0.0104 C.2 1 UNK1 -0.0842 2 C1 1.2256 1.9580 0.0009 C.2 1 UNK1 -0.0842 3 C2 2.1636 0.7554 -0.0251 C.3 1 UNK1 -0.0172 4 C3 1.2770 -0.2088 -0.9153 C.3 1 UNK1 -0.0398 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0172 6 C5 0.5780 -0.5014 1.3450 C.3 1 UNK1 -0.0024 7 C6 2.0550 0.0185 1.3276 C.3 1 UNK1 -0.0024 8 C7 2.1349 0.9292 2.5713 C.3 1 UNK1 0.1196 9 C8 1.1962 2.1185 2.3772 C.2 1 UNK1 0.0585 10 C9 -0.0510 1.6776 2.3924 C.2 1 UNK1 0.0585 11 C10 -0.0282 0.1642 2.5987 C.3 1 UNK1 0.1196 12 C11 1.2264 0.0921 3.5624 C.3 1 UNK1 0.1663 13 Cl 1.8243 -1.5894 3.7905 Cl 1 UNK1 -0.0964 14 Cl1 0.9443 0.9463 5.1209 Cl 1 UNK1 -0.0964 15 Cl2 -1.5470 -0.5692 3.2470 Cl 1 UNK1 -0.1086 16 Cl3 -1.4715 2.6647 2.2304 Cl 1 UNK1 -0.0851 17 Cl4 1.6754 3.7785 2.1935 Cl 1 UNK1 -0.0851 18 Cl5 3.7908 1.3198 3.1799 Cl 1 UNK1 -0.1086 19 H -0.8644 2.1131 0.0216 H 1 UNK1 0.0572 20 H1 1.5164 2.9481 0.0096 H 1 UNK1 0.0572 21 H2 3.1712 0.9962 -0.2929 H 1 UNK1 0.0347 22 H3 1.6315 -1.2182 -0.9339 H 1 UNK1 0.0277 23 H4 1.1965 -0.0170 -1.9649 H 1 UNK1 0.0277 24 H5 -0.9412 -0.4484 -0.2381 H 1 UNK1 0.0347 25 H6 0.4058 -1.5553 1.4119 H 1 UNK1 0.0331 26 H7 2.8510 -0.6942 1.3849 H 1 UNK1 0.0331 @BOND 1 1 5 1 2 1 2 2 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 12 1 12 8 9 1 13 8 18 1 14 9 10 2 15 9 17 1 16 10 11 1 17 10 16 1 18 11 12 1 19 11 15 1 20 12 13 1 21 12 14 1 22 1 19 1 23 2 20 1 24 3 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 7 26 1 @MOLECULE FDBD02056 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0896 3 O -1.3601 -0.5067 0.0123 O.3 1 UNK1 -0.4649 4 C2 -1.5179 -1.8396 0.0067 C.2 1 UNK1 0.3075 5 O1 -0.5499 -2.5625 -0.0065 O.2 1 UNK1 -0.2508 6 C3 -2.9025 -2.4345 0.0167 C.3 1 UNK1 0.0516 7 C4 -2.8017 -3.9612 0.0075 C.3 1 UNK1 0.0160 8 C5 -4.1863 -4.5561 0.0176 C.2 1 UNK1 0.1367 9 O2 -5.1538 -3.8336 0.0307 O.2 1 UNK1 -0.2973 10 C6 -4.3635 -6.0526 0.0112 C.3 1 UNK1 0.0383 11 C7 -5.8559 -6.3896 0.0237 C.3 1 UNK1 0.1175 12 C8 -6.5320 -6.0131 -1.3251 C.3 1 UNK1 0.1206 13 C9 -6.0199 -7.0884 -2.3098 C.3 1 UNK1 0.1145 14 C10 -5.7274 -8.3515 -1.4237 C.3 1 UNK1 0.1145 15 C11 -6.0887 -7.9270 0.0176 C.3 1 UNK1 0.1206 16 C12 -7.5578 -8.0759 -0.4438 C.3 1 UNK1 0.1145 17 C13 -7.8467 -6.8284 -1.3190 C.3 1 UNK1 0.1145 18 C14 -7.5082 -7.2529 -2.7723 C.3 1 UNK1 0.1242 19 C15 -7.8235 -8.7892 -2.7472 C.3 1 UNK1 0.1630 20 C16 -7.0644 -9.1689 -1.4281 C.3 1 UNK1 0.1242 21 Cl -7.0409 -10.9045 -0.9401 Cl 1 UNK1 -0.1111 22 Cl1 -9.5940 -9.0988 -2.6041 Cl 1 UNK1 -0.0970 23 Cl2 -7.1233 -9.6317 -4.1792 Cl 1 UNK1 -0.0970 24 Cl3 -8.1144 -6.2786 -4.1630 Cl 1 UNK1 -0.1111 25 Cl4 -9.3903 -5.9534 -0.9987 Cl 1 UNK1 -0.1122 26 Cl5 -8.7948 -8.5324 0.7858 Cl 1 UNK1 -0.1122 27 Cl6 -5.4664 -8.8825 1.4143 Cl 1 UNK1 -0.1112 28 Cl7 -4.1827 -9.2282 -1.7336 Cl 1 UNK1 -0.1122 29 Cl8 -4.7850 -6.6203 -3.5373 Cl 1 UNK1 -0.1122 30 Cl9 -6.5595 -4.2744 -1.8015 Cl 1 UNK1 -0.1112 31 O3 -6.5158 -5.7682 1.1284 O.3 1 UNK1 -0.3844 32 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0262 33 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0262 34 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0262 35 H3 0.5196 -0.3585 0.8689 H 1 UNK1 0.0694 36 H4 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0694 37 H5 -3.4376 -2.1072 -0.8501 H 1 UNK1 0.0382 38 H6 -3.4210 -2.1166 0.8971 H 1 UNK1 0.0382 39 H7 -2.2665 -4.2885 0.8743 H 1 UNK1 0.0347 40 H8 -2.2833 -4.2791 -0.8729 H 1 UNK1 0.0347 41 H9 -3.8962 -6.4708 0.8782 H 1 UNK1 0.0371 42 H10 -3.9130 -6.4613 -0.8691 H 1 UNK1 0.0371 43 H11 -6.0728 -6.0210 1.9535 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 15 1 12 11 12 1 13 11 31 1 14 12 17 1 15 12 13 1 16 12 30 1 17 13 18 1 18 13 14 1 19 13 29 1 20 14 20 1 21 14 15 1 22 14 28 1 23 15 16 1 24 15 27 1 25 16 20 1 26 16 17 1 27 16 26 1 28 17 18 1 29 17 25 1 30 18 19 1 31 18 24 1 32 19 20 1 33 19 22 1 34 19 23 1 35 20 21 1 36 1 32 1 37 1 33 1 38 1 34 1 39 2 35 1 40 2 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 10 41 1 46 10 42 1 47 31 43 1 @MOLECULE FDBD02057 22 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5428 0.0105 C.3 1 UNK1 0.1146 2 C1 -0.4355 1.9604 -1.4240 C.3 1 UNK1 0.1146 3 C2 -0.6370 0.6366 -2.1988 C.3 1 UNK1 0.1242 4 C3 0.9066 0.5687 -2.2293 C.3 1 UNK1 0.1146 5 C4 1.3283 0.1459 -0.7769 C.3 1 UNK1 0.1146 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.1242 7 C6 -1.0339 -0.3831 -1.0939 C.3 1 UNK1 0.1630 8 Cl -2.7221 -0.1083 -0.5237 Cl 1 UNK1 -0.0970 9 Cl1 -0.8036 -2.0810 -1.6551 Cl 1 UNK1 -0.0970 10 Cl2 -0.0221 -0.9079 1.5619 Cl 1 UNK1 -0.1111 11 C7 1.5317 1.4942 -0.0045 C.3 1 UNK1 0.1242 12 C8 1.8835 2.5827 -1.0777 C.3 1 UNK1 0.1630 13 C9 0.8919 2.1356 -2.2078 C.3 1 UNK1 0.1242 14 Cl3 0.9115 3.0562 -3.7579 Cl 1 UNK1 -0.1111 15 Cl4 1.5053 4.2429 -0.4846 Cl 1 UNK1 -0.0970 16 Cl5 3.5999 2.4523 -1.6141 Cl 1 UNK1 -0.0970 17 Cl6 2.4512 1.4945 1.5464 Cl 1 UNK1 -0.1111 18 Cl7 2.5696 -1.1536 -0.6311 Cl 1 UNK1 -0.1122 19 Cl8 1.7093 -0.2646 -3.6121 Cl 1 UNK1 -0.1122 20 Cl9 -1.5839 0.6330 -3.7331 Cl 1 UNK1 -0.1111 21 Cl10 -1.6832 3.2547 -1.5613 Cl 1 UNK1 -0.1122 22 Cl11 -0.8318 2.3762 1.3872 Cl 1 UNK1 -0.1122 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 1 22 1 5 2 13 1 6 2 3 1 7 2 21 1 8 3 7 1 9 3 4 1 10 3 20 1 11 4 13 1 12 4 5 1 13 4 19 1 14 5 6 1 15 5 11 1 16 5 18 1 17 6 7 1 18 6 10 1 19 7 8 1 20 7 9 1 21 11 12 1 22 11 17 1 23 12 13 1 24 12 15 1 25 12 16 1 26 13 14 1 @MOLECULE FDBD02058 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3721 1.2024 0.7395 C.3 1 UNK1 -0.0410 2 C1 -0.2465 -0.2995 0.4762 C.3 1 UNK1 0.0573 3 O 0.4622 -0.5111 -0.7465 O.3 1 UNK1 -0.2773 4 P 0.7779 -1.9762 -1.3348 P.3 1 UNK1 0.5331 5 O1 1.5222 -1.8469 -2.6075 O.2 1 UNK1 -0.2153 6 O2 1.6664 -2.8001 -0.2747 O.3 1 UNK1 -0.2773 7 C2 2.9952 -2.4202 0.0889 C.3 1 UNK1 0.0573 8 C3 3.5476 -3.4139 1.1127 C.3 1 UNK1 -0.0410 9 O3 -0.6047 -2.7579 -1.5986 O.2 1 UNK1 -0.4026 10 C4 -1.3581 -2.2268 -2.5974 C.2 1 UNK1 0.1473 11 C5 -1.0831 -1.0099 -3.0642 C.2 1 UNK1 0.0243 12 Br -2.0573 -0.3166 -4.5291 Br 1 UNK1 -0.0550 13 C6 -2.4839 -3.0006 -3.1664 C.ar 1 UNK1 0.0361 14 C7 -2.5039 -3.3106 -4.5265 C.ar 1 UNK1 -0.0483 15 C8 -3.5555 -4.0325 -5.0515 C.ar 1 UNK1 -0.0426 16 C9 -4.5908 -4.4498 -4.2316 C.ar 1 UNK1 0.0424 17 C10 -4.5775 -4.1452 -2.8815 C.ar 1 UNK1 -0.0243 18 C11 -3.5272 -3.4280 -2.3433 C.ar 1 UNK1 0.0530 19 Cl -3.5111 -3.0469 -0.6497 Cl 1 UNK1 -0.0828 20 Cl1 -5.9107 -5.3579 -4.9001 Cl 1 UNK1 -0.0835 21 H -0.9028 1.3608 1.6550 H 1 UNK1 0.0252 22 H1 -0.9054 1.6624 -0.0661 H 1 UNK1 0.0252 23 H2 0.6040 1.6344 0.8137 H 1 UNK1 0.0252 24 H3 -1.2226 -0.7315 0.4020 H 1 UNK1 0.0563 25 H4 0.2868 -0.7595 1.2818 H 1 UNK1 0.0563 26 H5 2.9815 -1.4390 0.5156 H 1 UNK1 0.0563 27 H6 3.6175 -2.4219 -0.7815 H 1 UNK1 0.0563 28 H7 2.9253 -3.4122 1.9831 H 1 UNK1 0.0252 29 H8 4.5425 -3.1295 1.3850 H 1 UNK1 0.0252 30 H9 3.5613 -4.3950 0.6860 H 1 UNK1 0.0252 31 H10 -0.3383 -0.4455 -2.6263 H 1 UNK1 0.0733 32 H11 -1.7332 -3.0003 -5.1387 H 1 UNK1 0.0625 33 H12 -3.5709 -4.2622 -6.0575 H 1 UNK1 0.0632 34 H13 -5.3538 -4.4546 -2.2760 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 10 13 1 12 11 12 1 13 13 18 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 20 1 19 17 18 ar 20 18 19 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 14 32 1 33 15 33 1 34 17 34 1 @MOLECULE FDBD02059 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2803 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.5321 4 O1 0.5271 -2.3081 -0.8849 O.2 1 UNK1 -0.2153 5 O2 -0.0469 -0.5233 -2.5749 O.3 1 UNK1 -0.2803 6 C1 -1.4173 -0.8321 -2.8366 C.3 1 UNK1 0.0489 7 O3 2.2423 -0.4993 -1.2820 O.2 1 UNK1 -0.4092 8 C2 2.9657 -0.8517 -0.1875 C.2 1 UNK1 0.1256 9 C3 4.2605 -0.6067 -0.1463 C.2 1 UNK1 0.1411 10 Cl 5.0409 0.1663 -1.4906 Cl 1 UNK1 -0.0673 11 Cl1 5.1851 -1.0570 1.2523 Cl 1 UNK1 -0.0673 12 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0530 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0530 14 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0530 15 H3 -1.6725 -0.5120 -3.8252 H 1 UNK1 0.0530 16 H4 -2.0386 -0.3272 -2.1267 H 1 UNK1 0.0530 17 H5 -1.5670 -1.8883 -2.7539 H 1 UNK1 0.0530 18 H6 2.5018 -1.3112 0.6117 H 1 UNK1 0.1053 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 @MOLECULE FDBD02060 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3219 1.0475 0.8725 C.3 1 UNK1 -0.0410 2 C1 -0.2845 -0.4532 0.5769 C.3 1 UNK1 0.0573 3 O 0.4734 -0.6858 -0.6120 O.3 1 UNK1 -0.2773 4 P 0.7203 -2.1556 -1.2210 P.3 1 UNK1 0.5332 5 O1 1.5395 -2.0495 -2.4490 O.2 1 UNK1 -0.2153 6 O2 1.4922 -3.0627 -0.1377 O.3 1 UNK1 -0.2773 7 C2 2.8219 -2.7838 0.3050 C.3 1 UNK1 0.0573 8 C3 3.2494 -3.8362 1.3301 C.3 1 UNK1 -0.0410 9 O3 -0.6958 -2.8336 -1.5774 O.2 1 UNK1 -0.4023 10 C4 -1.3582 -2.2267 -2.5976 C.2 1 UNK1 0.1516 11 C5 -0.9764 -1.0209 -3.0158 C.2 1 UNK1 0.0474 12 Cl -1.7603 -0.2867 -4.3797 Cl 1 UNK1 -0.0882 13 C6 -2.5035 -2.9055 -3.2436 C.ar 1 UNK1 0.0364 14 C7 -2.4878 -3.1517 -4.6168 C.ar 1 UNK1 -0.0483 15 C8 -3.5581 -3.7847 -5.2138 C.ar 1 UNK1 -0.0426 16 C9 -4.6473 -4.1762 -4.4533 C.ar 1 UNK1 0.0424 17 C10 -4.6696 -3.9347 -3.0905 C.ar 1 UNK1 -0.0243 18 C11 -3.6012 -3.3072 -2.4806 C.ar 1 UNK1 0.0530 19 Cl1 -3.6300 -3.0048 -0.7714 Cl 1 UNK1 -0.0828 20 Cl2 -5.9903 -4.9724 -5.2123 Cl 1 UNK1 -0.0835 21 H -0.8894 1.2216 1.7627 H 1 UNK1 0.0252 22 H1 -0.7783 1.5613 0.0524 H 1 UNK1 0.0252 23 H2 0.6758 1.4091 1.0091 H 1 UNK1 0.0252 24 H3 -1.2822 -0.8148 0.4403 H 1 UNK1 0.0563 25 H4 0.1719 -0.9670 1.3970 H 1 UNK1 0.0563 26 H5 2.8516 -1.8139 0.7559 H 1 UNK1 0.0563 27 H6 3.4889 -2.8089 -0.5313 H 1 UNK1 0.0563 28 H7 2.5824 -3.8111 2.1664 H 1 UNK1 0.0252 29 H8 4.2451 -3.6274 1.6616 H 1 UNK1 0.0252 30 H9 3.2197 -4.8061 0.8792 H 1 UNK1 0.0252 31 H10 -0.2146 -0.5232 -2.5290 H 1 UNK1 0.0783 32 H11 -1.6768 -2.8607 -5.1849 H 1 UNK1 0.0625 33 H12 -3.5472 -3.9670 -6.2295 H 1 UNK1 0.0632 34 H13 -5.4859 -4.2240 -2.5293 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 10 13 1 12 11 12 1 13 13 18 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 20 1 19 17 18 ar 20 18 19 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 14 32 1 33 15 33 1 34 17 34 1 @MOLECULE FDBD02061 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1111 1.5016 0.0233 C.3 1 UNK1 -0.0063 2 C1 -0.0231 -0.0027 0.0057 C.2 1 UNK1 0.1081 3 C2 0.1238 -0.6815 1.1580 C.2 1 UNK1 -0.0023 4 C3 0.3389 0.0186 2.3694 C.2 1 UNK1 0.0208 5 O 0.5044 1.2238 2.3543 O.3 1 UNK1 -0.8007 6 O1 0.3602 -0.6508 3.5407 O.2 1 UNK1 -0.5047 7 C4 0.5822 0.1192 4.7239 C.3 1 UNK1 0.1201 8 C5 -0.7608 0.5911 5.2848 C.3 1 UNK1 -0.0236 9 C6 1.2852 -0.7301 5.7514 C.ar 1 UNK1 -0.0077 10 C7 1.0045 -2.0807 5.8408 C.ar 1 UNK1 -0.0551 11 C8 1.6493 -2.8597 6.7833 C.ar 1 UNK1 -0.0614 12 C9 2.5751 -2.2882 7.6360 C.ar 1 UNK1 -0.0617 13 C10 2.8565 -0.9378 7.5460 C.ar 1 UNK1 -0.0614 14 C11 2.2148 -0.1597 6.6007 C.ar 1 UNK1 -0.0551 15 O2 -0.0915 -0.6682 -1.1645 O.2 1 UNK1 -0.4085 16 P -1.0387 -1.9692 -1.2112 P.3 1 UNK1 0.5323 17 O3 -0.6417 -2.9073 -0.1375 O.2 1 UNK1 -0.2153 18 O4 -2.5713 -1.5252 -0.9963 O.3 1 UNK1 -0.2803 19 C12 -3.2498 -0.6218 -1.8711 C.3 1 UNK1 0.0489 20 O5 -0.8853 -2.6938 -2.6407 O.3 1 UNK1 -0.2803 21 C13 -1.5183 -3.9355 -2.9558 C.3 1 UNK1 0.0489 22 H -0.0388 1.8513 1.0319 H 1 UNK1 0.0308 23 H1 -1.0469 1.8090 -0.3946 H 1 UNK1 0.0308 24 H2 0.6899 1.9125 -0.5550 H 1 UNK1 0.0308 25 H3 0.0797 -1.7126 1.1587 H 1 UNK1 0.0671 26 H4 1.1885 0.9687 4.4881 H 1 UNK1 0.0781 27 H5 -1.3671 -0.2584 5.5206 H 1 UNK1 0.0269 28 H6 -1.2599 1.1941 4.5553 H 1 UNK1 0.0269 29 H7 -0.5945 1.1676 6.1707 H 1 UNK1 0.0269 30 H8 0.3136 -2.5074 5.2039 H 1 UNK1 0.0621 31 H9 1.4395 -3.8679 6.8503 H 1 UNK1 0.0618 32 H10 3.0562 -2.8697 8.3398 H 1 UNK1 0.0618 33 H11 3.5456 -0.5106 8.1845 H 1 UNK1 0.0618 34 H12 2.4298 0.8471 6.5290 H 1 UNK1 0.0621 35 H13 -4.2531 -0.4788 -1.5278 H 1 UNK1 0.0530 36 H14 -3.2660 -1.0282 -2.8608 H 1 UNK1 0.0530 37 H15 -2.7384 0.3180 -1.8798 H 1 UNK1 0.0530 38 H16 -1.2714 -4.2175 -3.9580 H 1 UNK1 0.0530 39 H17 -2.5791 -3.8278 -2.8666 H 1 UNK1 0.0530 40 H18 -1.1783 -4.6911 -2.2787 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 2 3 0 3 2 15 2 4 3 4 2 5 4 5 0 6 4 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 15 16 1 17 16 17 2 18 16 18 1 19 16 20 1 20 18 19 1 21 20 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 3 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 19 35 1 36 19 36 1 37 19 37 1 38 21 38 1 39 21 39 1 40 21 40 1 @MOLECULE FDBD02062 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2803 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.5321 4 O1 0.5271 -2.3081 -0.8849 O.2 1 UNK1 -0.2153 5 O2 -0.0469 -0.5233 -2.5749 O.3 1 UNK1 -0.2803 6 C1 -1.4173 -0.8321 -2.8366 C.3 1 UNK1 0.0489 7 O3 2.2423 -0.4993 -1.2820 O.2 1 UNK1 -0.4092 8 C2 2.9657 -0.8517 -0.1875 C.2 1 UNK1 0.1256 9 C3 4.2605 -0.6067 -0.1463 C.2 1 UNK1 0.1411 10 Cl 5.0409 0.1663 -1.4906 Cl 1 UNK1 -0.0673 11 Cl1 5.1851 -1.0570 1.2523 Cl 1 UNK1 -0.0673 12 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0530 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0530 14 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0530 15 H3 -1.6725 -0.5120 -3.8252 H 1 UNK1 0.0530 16 H4 -2.0386 -0.3272 -2.1267 H 1 UNK1 0.0530 17 H5 -1.5670 -1.8883 -2.7539 H 1 UNK1 0.0530 18 H6 2.5018 -1.3112 0.6117 H 1 UNK1 0.1053 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 @MOLECULE FDBD02063 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1182 1.5009 0.0236 C.3 1 UNK1 -0.0064 2 C1 -0.0210 -0.0028 0.0054 C.2 1 UNK1 0.1064 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK1 -0.0232 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK1 -0.0806 5 O 0.5048 1.2263 2.3553 O.3 1 UNK1 -0.8178 6 N 0.3605 -0.6482 3.5404 N.pl3 1 UNK1 -0.3534 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK1 -0.0011 8 C5 0.1611 -2.0995 3.5585 C.3 1 UNK1 -0.0011 9 O1 -0.0791 -0.6681 -1.1660 O.2 1 UNK1 -0.4085 10 P -1.0182 -1.9748 -1.2186 P.3 1 UNK1 0.5323 11 O2 -2.3889 -1.6147 -0.7920 O.2 1 UNK1 -0.2153 12 O3 -1.0573 -2.5473 -2.7229 O.3 1 UNK1 -0.2803 13 C6 -1.8873 -3.6414 -3.1179 C.3 1 UNK1 0.0489 14 O4 -0.4271 -3.1006 -0.2311 O.3 1 UNK1 -0.2803 15 C7 0.8803 -3.6578 -0.3800 C.3 1 UNK1 0.0489 16 H -0.0534 1.8503 1.0329 H 1 UNK1 0.0308 17 H1 -1.0536 1.8030 -0.3991 H 1 UNK1 0.0308 18 H2 0.6834 1.9171 -0.5501 H 1 UNK1 0.0308 19 H3 0.0780 -1.7119 1.1578 H 1 UNK1 0.0653 20 H4 0.7073 1.1186 4.5865 H 1 UNK1 0.0427 21 H5 1.4635 -0.2997 5.2719 H 1 UNK1 0.0427 22 H6 -0.2593 -0.0609 5.4396 H 1 UNK1 0.0427 23 H7 0.0149 -2.4519 2.5588 H 1 UNK1 0.0427 24 H8 -0.7000 -2.3339 4.1488 H 1 UNK1 0.0427 25 H9 1.0228 -2.5727 3.9811 H 1 UNK1 0.0427 26 H10 -1.7432 -3.8406 -4.1593 H 1 UNK1 0.0530 27 H11 -2.9129 -3.3931 -2.9409 H 1 UNK1 0.0530 28 H12 -1.6273 -4.5097 -2.5493 H 1 UNK1 0.0530 29 H13 1.0488 -4.3825 0.3889 H 1 UNK1 0.0530 30 H14 1.6106 -2.8796 -0.3029 H 1 UNK1 0.0530 31 H15 0.9605 -4.1285 -1.3376 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 2 3 0 3 2 9 2 4 3 4 2 5 4 5 0 6 4 6 1 7 6 7 1 8 6 8 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 14 1 13 12 13 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 3 19 1 19 7 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 13 26 1 26 13 27 1 27 13 28 1 28 15 29 1 29 15 30 1 30 15 31 1 @MOLECULE FDBD02064 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3968 -1.5287 3.6594 C.3 1 UNK1 0.0489 2 O 0.6990 -1.5847 2.4136 O.3 1 UNK1 -0.2803 3 P -0.5239 -2.5950 2.1382 P.3 1 UNK1 0.5327 4 O1 -0.0911 -3.9820 2.4199 O.2 1 UNK1 -0.2153 5 O2 -1.7609 -2.2139 3.0957 O.3 1 UNK1 -0.2803 6 C1 -2.4050 -0.9387 3.0647 C.3 1 UNK1 0.0489 7 O3 -0.9808 -2.4775 0.5989 O.2 1 UNK1 -0.4023 8 C2 -1.9386 -3.3717 0.2366 C.2 1 UNK1 0.1516 9 C3 -3.1514 -2.9443 -0.1114 C.2 1 UNK1 0.0474 10 Cl -3.4649 -1.2427 -0.2519 Cl 1 UNK1 -0.0882 11 C4 -1.6339 -4.8197 0.2288 C.ar 1 UNK1 0.0364 12 C5 -2.4045 -5.7016 0.9870 C.ar 1 UNK1 -0.0483 13 C6 -2.1161 -7.0504 0.9761 C.ar 1 UNK1 -0.0426 14 C7 -1.0637 -7.5305 0.2146 C.ar 1 UNK1 0.0424 15 C8 -0.2947 -6.6612 -0.5396 C.ar 1 UNK1 -0.0243 16 C9 -0.5778 -5.3094 -0.5416 C.ar 1 UNK1 0.0530 17 Cl1 0.3872 -4.2198 -1.4877 Cl 1 UNK1 -0.0828 18 Cl2 -0.7071 -9.2295 0.2063 Cl 1 UNK1 -0.0835 19 H 2.1647 -0.7856 3.6050 H 1 UNK1 0.0530 20 H1 1.8370 -2.4821 3.8648 H 1 UNK1 0.0530 21 H2 0.7112 -1.2765 4.4412 H 1 UNK1 0.0530 22 H3 -3.1946 -0.9203 3.7865 H 1 UNK1 0.0530 23 H4 -2.8095 -0.7671 2.0891 H 1 UNK1 0.0530 24 H5 -1.6931 -0.1739 3.2953 H 1 UNK1 0.0530 25 H6 -3.9046 -3.6248 -0.2975 H 1 UNK1 0.0783 26 H7 -3.1890 -5.3454 1.5551 H 1 UNK1 0.0625 27 H8 -2.6858 -7.7033 1.5367 H 1 UNK1 0.0632 28 H9 0.4915 -7.0237 -1.1013 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 2 9 8 11 1 10 9 10 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 18 1 17 15 16 ar 18 16 17 1 19 1 19 1 20 1 20 1 21 1 21 1 22 6 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 15 28 1 @MOLECULE FDBD02065 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0029 1.6634 -0.2939 C.3 1 UNK1 0.0489 2 O -0.1331 0.2409 -0.2950 O.3 1 UNK1 -0.2803 3 P 0.5027 -0.6998 -1.4365 P.3 1 UNK1 0.5338 4 O1 0.2907 -2.1204 -1.0797 O.2 1 UNK1 -0.2152 5 O2 -0.2093 -0.3886 -2.8466 O.3 1 UNK1 -0.2803 6 C1 -1.5922 -0.6494 -3.0944 C.3 1 UNK1 0.0489 7 O3 2.0812 -0.4063 -1.5560 O.3 1 UNK1 -0.3842 8 C2 2.7278 -1.2134 -2.4351 C.ar 1 UNK1 0.2446 9 C3 3.3665 -2.3590 -1.9757 C.ar 1 UNK1 0.1042 10 C4 4.0229 -3.1746 -2.8824 C.ar 1 UNK1 -0.0169 11 C5 4.0169 -2.8133 -4.2231 C.ar 1 UNK1 0.0793 12 C6 3.3606 -1.6587 -4.6092 C.ar 1 UNK1 0.1513 13 Cl 3.3477 -1.1988 -6.2831 Cl 1 UNK1 -0.0603 14 N 2.7391 -0.9046 -3.7208 N.ar 1 UNK1 -0.1982 15 Cl1 4.8247 -3.7995 -5.4015 Cl 1 UNK1 -0.0804 16 Cl2 3.3424 -2.7622 -0.2873 Cl 1 UNK1 -0.0780 17 H -0.5005 2.0692 0.5587 H 1 UNK1 0.0530 18 H1 -0.4292 2.0637 -1.1872 H 1 UNK1 0.0530 19 H2 1.0402 1.9225 -0.2524 H 1 UNK1 0.0530 20 H3 -1.8354 -0.3624 -4.0961 H 1 UNK1 0.0530 21 H4 -2.1898 -0.0875 -2.4074 H 1 UNK1 0.0530 22 H5 -1.7870 -1.6936 -2.9653 H 1 UNK1 0.0530 23 H6 4.5054 -4.0312 -2.5688 H 1 UNK1 0.0649 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 14 ar 9 8 9 ar 10 9 10 ar 11 9 16 1 12 10 11 ar 13 11 12 ar 14 11 15 1 15 12 13 1 16 12 14 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 10 23 1 @MOLECULE FDBD02066 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2803 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.5324 4 O1 -0.9704 -2.3333 -0.0012 O.2 1 UNK1 -0.2153 5 O2 -2.1916 -0.5738 1.3345 O.3 1 UNK1 -0.2803 6 C1 -1.7256 -0.8664 2.6534 C.3 1 UNK1 0.0489 7 O3 -2.2167 -0.5597 -1.2944 O.2 1 UNK1 -0.4067 8 C2 -1.6221 -0.9012 -2.4662 C.2 1 UNK1 0.1283 9 C3 -0.6052 -1.6668 -2.8084 C.2 1 UNK1 0.0641 10 C4 -0.6590 -1.4590 -4.2998 C.3 1 UNK1 0.0260 11 C5 -1.2309 -2.6169 -5.0730 C.2 1 UNK1 -0.0789 12 C6 -2.5204 -2.5238 -5.2006 C.2 1 UNK1 -0.0866 13 C7 -3.0614 -1.2859 -4.5357 C.3 1 UNK1 -0.0241 14 C8 -1.8545 -0.5677 -3.9182 C.3 1 UNK1 0.0328 15 Cl 0.4693 -2.6231 -1.8366 Cl 1 UNK1 -0.0842 16 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0530 17 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0530 18 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0530 19 H3 -2.4620 -0.5622 3.3675 H 1 UNK1 0.0530 20 H4 -0.8132 -0.3378 2.8348 H 1 UNK1 0.0530 21 H5 -1.5527 -1.9183 2.7454 H 1 UNK1 0.0530 22 H6 0.2138 -1.2035 -4.8636 H 1 UNK1 0.0408 23 H7 -0.6666 -3.3915 -5.4557 H 1 UNK1 0.0575 24 H8 -3.1036 -3.2150 -5.6977 H 1 UNK1 0.0569 25 H9 -3.7643 -1.5514 -3.7739 H 1 UNK1 0.0314 26 H10 -3.5710 -0.6585 -5.2368 H 1 UNK1 0.0314 27 H11 -1.9719 0.4650 -4.1727 H 1 UNK1 0.0392 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 14 1 9 8 9 2 10 9 10 1 11 9 15 1 12 10 14 1 13 10 11 1 14 11 12 2 15 12 13 1 16 13 14 1 17 1 16 1 18 1 17 1 19 1 18 1 20 6 19 1 21 6 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBD02067 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1109 1.5016 0.0233 C.3 1 UNK1 -0.0064 2 C1 -0.0230 -0.0028 0.0057 C.2 1 UNK1 0.1067 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK1 -0.0187 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK1 -0.0419 5 O 0.5048 1.2263 2.3553 O.3 1 UNK1 -0.8142 6 N 0.3605 -0.6482 3.5404 N.4 1 UNK1 -0.2757 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK1 0.0331 8 O1 0.1678 -2.0510 3.5579 O.3 1 UNK1 -0.2764 9 C5 1.3758 -2.8051 3.4397 C.3 1 UNK1 0.0645 10 O2 -0.0913 -0.6684 -1.1649 O.2 1 UNK1 -0.4085 11 P -1.0386 -1.9694 -1.2116 P.3 1 UNK1 0.5323 12 O3 -0.6417 -2.9075 -0.1379 O.2 1 UNK1 -0.2153 13 O4 -2.5712 -1.5254 -0.9969 O.3 1 UNK1 -0.2803 14 C6 -3.2496 -0.6219 -1.8717 C.3 1 UNK1 0.0489 15 O5 -0.8851 -2.6940 -2.6411 O.3 1 UNK1 -0.2803 16 C7 -1.5182 -3.9357 -2.9563 C.3 1 UNK1 0.0489 17 H -0.0387 1.8513 1.0320 H 1 UNK1 0.0308 18 H1 -1.0466 1.8091 -0.3947 H 1 UNK1 0.0308 19 H2 0.6902 1.9125 -0.5548 H 1 UNK1 0.0308 20 H3 0.0796 -1.7120 1.1576 H 1 UNK1 0.0656 21 H4 0.7072 1.1186 4.5865 H 1 UNK1 0.0476 22 H5 1.4635 -0.2996 5.2719 H 1 UNK1 0.0476 23 H6 -0.2592 -0.0609 5.4396 H 1 UNK1 0.0476 24 H7 1.1474 -3.8502 3.4610 H 1 UNK1 0.0549 25 H8 2.0269 -2.5657 4.2543 H 1 UNK1 0.0549 26 H9 1.8577 -2.5641 2.5153 H 1 UNK1 0.0549 27 H10 -4.2529 -0.4789 -1.5285 H 1 UNK1 0.0530 28 H11 -3.2656 -1.0282 -2.8614 H 1 UNK1 0.0530 29 H12 -2.7382 0.3179 -1.8802 H 1 UNK1 0.0530 30 H13 -1.2712 -4.2177 -3.9585 H 1 UNK1 0.0530 31 H14 -2.5790 -3.8279 -2.8672 H 1 UNK1 0.0530 32 H15 -1.1784 -4.6913 -2.2792 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 2 3 0 3 2 10 2 4 3 4 2 5 4 5 0 6 4 6 1 7 6 7 1 8 6 8 1 9 8 9 1 10 10 11 1 11 11 12 2 12 11 13 1 13 11 15 1 14 13 14 1 15 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 3 20 1 20 7 21 1 21 7 22 1 22 7 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 16 30 1 30 16 31 1 31 16 32 1 @MOLECULE FDBD02068 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1151 1.5010 0.0230 C.3 1 UNK1 -0.0063 2 C1 -0.0195 -0.0029 0.0052 C.2 1 UNK1 0.1081 3 C2 0.1238 -0.6815 1.1580 C.2 1 UNK1 -0.0024 4 C3 0.3389 0.0186 2.3694 C.2 1 UNK1 0.0195 5 O 0.5044 1.2238 2.3543 O.3 1 UNK1 -0.8008 6 O1 0.3602 -0.6508 3.5407 O.2 1 UNK1 -0.5153 7 C4 0.5822 0.1192 4.7239 C.3 1 UNK1 0.0765 8 O2 -0.0776 -0.6681 -1.1657 O.2 1 UNK1 -0.4085 9 P -1.0181 -1.9738 -1.2187 P.3 1 UNK1 0.5323 10 O3 -2.3887 -1.6121 -0.7931 O.2 1 UNK1 -0.2153 11 O4 -1.0568 -2.5465 -2.7229 O.3 1 UNK1 -0.2803 12 C5 -1.8878 -3.6398 -3.1182 C.3 1 UNK1 0.0489 13 O5 -0.4289 -3.1000 -0.2306 O.3 1 UNK1 -0.2803 14 C6 0.8781 -3.6587 -0.3785 C.3 1 UNK1 0.0489 15 H -0.0506 1.8506 1.0322 H 1 UNK1 0.0308 16 H1 -1.0499 1.8040 -0.4003 H 1 UNK1 0.0308 17 H2 0.6873 1.9162 -0.5503 H 1 UNK1 0.0308 18 H3 0.0769 -1.7124 1.1592 H 1 UNK1 0.0671 19 H4 0.5756 -0.5272 5.5766 H 1 UNK1 0.0659 20 H5 -0.1928 0.8501 4.8244 H 1 UNK1 0.0659 21 H6 1.5300 0.6113 4.6566 H 1 UNK1 0.0659 22 H7 -1.7432 -3.8394 -4.1594 H 1 UNK1 0.0530 23 H8 -2.9133 -3.3903 -2.9419 H 1 UNK1 0.0530 24 H9 -1.6291 -4.5083 -2.5493 H 1 UNK1 0.0530 25 H10 1.0453 -4.3835 0.3907 H 1 UNK1 0.0530 26 H11 1.6092 -2.8813 -0.3010 H 1 UNK1 0.0530 27 H12 0.9584 -4.1297 -1.3359 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 2 3 0 3 2 8 2 4 3 4 2 5 4 5 0 6 4 6 1 7 6 7 1 8 8 9 1 9 9 10 2 10 9 11 1 11 9 13 1 12 11 12 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 12 22 1 22 12 23 1 23 12 24 1 24 14 25 1 25 14 26 1 26 14 27 1 @MOLECULE FDBD02069 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1150 1.5010 0.0230 C.3 1 UNK1 -0.0062 2 C1 -0.0195 -0.0029 0.0052 C.2 1 UNK1 0.1111 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK1 0.0378 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK1 0.2398 5 O 0.5048 1.2263 2.3553 O.2 1 UNK1 -0.2707 6 N 0.3605 -0.6482 3.5404 N.am 1 UNK1 -0.3148 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK1 0.0003 8 O1 -0.0776 -0.6683 -1.1661 O.2 1 UNK1 -0.4084 9 P -1.0181 -1.9740 -1.2191 P.3 1 UNK1 0.5323 10 O2 -2.3887 -1.6123 -0.7935 O.2 1 UNK1 -0.2153 11 O3 -1.0569 -2.5468 -2.7233 O.3 1 UNK1 -0.2803 12 C5 -1.8878 -3.6400 -3.1186 C.3 1 UNK1 0.0489 13 O4 -0.4289 -3.1003 -0.2310 O.3 1 UNK1 -0.2803 14 C6 0.8780 -3.6589 -0.3789 C.3 1 UNK1 0.0489 15 H 0.8874 1.9285 0.0407 H 1 UNK1 0.0308 16 H1 -0.6399 1.8423 -0.8693 H 1 UNK1 0.0308 17 H2 -0.6618 1.8198 0.9104 H 1 UNK1 0.0308 18 H3 0.0747 -1.7598 1.1581 H 1 UNK1 0.0703 19 H4 0.2285 -1.6091 3.5524 H 1 UNK1 0.1487 20 H5 0.5669 -0.6261 5.6274 H 1 UNK1 0.0426 21 H6 1.5514 0.5754 4.7583 H 1 UNK1 0.0426 22 H7 -0.2036 0.8186 4.9293 H 1 UNK1 0.0426 23 H8 -1.7405 -3.8434 -4.1793 H 1 UNK1 0.0530 24 H9 -1.6243 -4.5248 -2.5390 H 1 UNK1 0.0530 25 H10 -2.9325 -3.3859 -2.9390 H 1 UNK1 0.0530 26 H11 0.9598 -4.1387 -1.3542 H 1 UNK1 0.0530 27 H12 1.6228 -2.8670 -0.3000 H 1 UNK1 0.0530 28 H13 1.0484 -4.3973 0.4046 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 8 1 7 3 4 1 8 3 18 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 19 1 13 7 20 1 14 7 21 1 15 7 22 1 16 8 9 1 17 9 10 2 18 9 11 1 19 9 13 1 20 11 12 1 21 12 23 1 22 12 24 1 23 12 25 1 24 13 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD02070 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0479 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.2898 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.4781 4 O1 -2.1802 -0.5144 1.1632 O.2 1 UNK1 -0.2271 5 O2 -2.1519 -0.6570 -1.3567 O.3 1 UNK1 -0.2898 6 C1 -1.6066 -0.9342 -2.6482 C.3 1 UNK1 0.0479 7 O3 -0.9402 -2.4552 0.1302 O.3 1 UNK1 -0.2679 8 C2 -1.9093 -3.4965 0.2671 C.3 1 UNK1 0.1668 9 C3 -1.3716 -4.7803 -0.3682 C.3 1 UNK1 0.2082 10 Br -2.7048 -6.2128 -0.1798 Br 1 UNK1 -0.0460 11 Cl -1.0416 -4.4927 -2.1173 Cl 1 UNK1 -0.0847 12 Cl1 0.1546 -5.2669 0.4592 Cl 1 UNK1 -0.0847 13 Br1 -2.2691 -3.8100 2.1743 Br 1 UNK1 -0.0526 14 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 15 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 16 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 17 H3 -2.3300 -0.6953 -3.3996 H 1 UNK1 0.0529 18 H4 -1.3539 -1.9719 -2.7134 H 1 UNK1 0.0529 19 H5 -0.7276 -0.3429 -2.7986 H 1 UNK1 0.0529 20 H6 -2.8150 -3.2078 -0.2240 H 1 UNK1 0.0763 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 8 13 1 10 9 10 1 11 9 11 1 12 9 12 1 13 1 14 1 14 1 15 1 15 1 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 8 20 1 @MOLECULE FDBD02071 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9000 -4.5203 0.8476 C.3 1 UNK1 -0.0410 2 C1 2.0600 -4.1951 -0.3892 C.3 1 UNK1 0.0574 3 O 1.8018 -2.7904 -0.4337 O.3 1 UNK1 -0.2742 4 P 1.0418 -2.0770 -1.6608 P.3 1 UNK1 0.5889 5 O1 0.8260 -0.6476 -1.3434 O.2 1 UNK1 -0.2113 6 O2 1.9380 -2.2017 -2.9925 O.3 1 UNK1 -0.2742 7 C2 3.2147 -1.5753 -3.1329 C.3 1 UNK1 0.0574 8 C3 3.7908 -1.8955 -4.5137 C.3 1 UNK1 -0.0410 9 O3 -0.3796 -2.7939 -1.9013 O.3 1 UNK1 -0.1465 10 N -1.1749 -2.1764 -2.8969 N.ar 1 UNK1 0.1145 11 C4 -2.0301 -1.2024 -2.5318 C.ar 1 UNK1 0.4733 12 O4 -2.1061 -0.8709 -1.3642 O.2 1 UNK1 -0.2084 13 C5 -2.8722 -0.5374 -3.5370 C.ar 1 UNK1 0.1031 14 C6 -3.7665 0.4696 -3.2050 C.ar 1 UNK1 -0.0440 15 C7 -4.5419 1.0677 -4.1913 C.ar 1 UNK1 -0.0603 16 C8 -4.4506 0.6903 -5.5004 C.ar 1 UNK1 -0.0540 17 C9 -3.5562 -0.3261 -5.8788 C.ar 1 UNK1 -0.0161 18 C10 -3.4258 -0.7504 -7.2127 C.ar 1 UNK1 -0.0540 19 C11 -2.5432 -1.7423 -7.5312 C.ar 1 UNK1 -0.0603 20 C12 -1.7567 -2.3559 -6.5632 C.ar 1 UNK1 -0.0440 21 C13 -1.8556 -1.9666 -5.2356 C.ar 1 UNK1 0.1031 22 C14 -2.7639 -0.9413 -4.8871 C.ar 1 UNK1 0.0163 23 C15 -1.0440 -2.5810 -4.1746 C.ar 1 UNK1 0.4733 24 O5 -0.2531 -3.4621 -4.4519 O.2 1 UNK1 -0.2084 25 H 3.0934 -5.5722 0.8809 H 1 UNK1 0.0252 26 H1 2.3668 -4.2276 1.7279 H 1 UNK1 0.0252 27 H2 3.8273 -3.9886 0.7989 H 1 UNK1 0.0252 28 H3 1.1327 -4.7268 -0.3405 H 1 UNK1 0.0563 29 H4 2.5932 -4.4878 -1.2695 H 1 UNK1 0.0563 30 H5 3.8769 -1.9417 -2.3765 H 1 UNK1 0.0563 31 H6 3.1056 -0.5160 -3.0288 H 1 UNK1 0.0563 32 H7 3.8999 -2.9548 -4.6177 H 1 UNK1 0.0252 33 H8 4.7468 -1.4265 -4.6188 H 1 UNK1 0.0252 34 H9 3.1286 -1.5291 -5.2701 H 1 UNK1 0.0252 35 H10 -3.8563 0.7754 -2.2234 H 1 UNK1 0.0627 36 H11 -5.2028 1.8153 -3.9278 H 1 UNK1 0.0618 37 H12 -5.0384 1.1514 -6.2123 H 1 UNK1 0.0624 38 H13 -3.9975 -0.3119 -7.9516 H 1 UNK1 0.0624 39 H14 -2.4580 -2.0438 -8.5145 H 1 UNK1 0.0618 40 H15 -1.0977 -3.1028 -6.8329 H 1 UNK1 0.0627 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 23 ar 11 10 11 ar 12 11 12 2 13 11 13 ar 14 13 22 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 22 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 23 ar 26 23 24 2 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE FDBD02072 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6628 -3.5352 1.7352 C.3 1 UNK1 -0.0494 2 C1 -0.8427 -3.4122 1.9784 C.3 1 UNK1 0.0079 3 N -1.4236 -2.4978 0.9921 N.pl3 1 UNK1 -0.3466 4 C2 -1.8149 -2.9971 -0.3284 C.3 1 UNK1 0.0079 5 C3 -3.2704 -3.4667 -0.2854 C.3 1 UNK1 -0.0494 6 C4 -1.5981 -1.1972 1.2997 C.2 1 UNK1 -0.0612 7 O -1.9922 -0.4186 0.4510 O.3 1 UNK1 -0.8167 8 C5 -1.3141 -0.7217 2.6521 C.2 1 UNK1 0.0793 9 C6 -2.2430 -0.8431 3.6161 C.2 1 UNK1 0.1246 10 C7 -3.6196 -1.3532 3.2761 C.3 1 UNK1 -0.0049 11 O1 -1.9428 -0.5083 4.8881 O.2 1 UNK1 -0.4070 12 P -1.9755 -1.7468 5.9163 P.3 1 UNK1 0.5324 13 O2 -3.3040 -2.3970 5.8632 O.2 1 UNK1 -0.2153 14 O3 -0.8396 -2.8126 5.5091 O.3 1 UNK1 -0.2803 15 C8 0.5515 -2.4888 5.4651 C.3 1 UNK1 0.0489 16 O4 -1.6991 -1.2119 7.4095 O.3 1 UNK1 -0.2803 17 C9 -1.7663 -2.0535 8.5625 C.3 1 UNK1 0.0489 18 Cl 0.2229 -0.0001 3.0136 Cl 1 UNK1 -0.0799 19 H 1.0871 -4.2030 2.4555 H 1 UNK1 0.0245 20 H1 1.1192 -2.5720 1.8296 H 1 UNK1 0.0245 21 H2 0.8350 -3.9166 0.7504 H 1 UNK1 0.0245 22 H3 -1.0149 -3.0308 2.9632 H 1 UNK1 0.0460 23 H4 -1.2991 -4.3754 1.8840 H 1 UNK1 0.0460 24 H5 -1.1836 -3.8168 -0.6012 H 1 UNK1 0.0460 25 H6 -1.7141 -2.2136 -1.0502 H 1 UNK1 0.0460 26 H7 -3.3712 -4.2502 0.4364 H 1 UNK1 0.0245 27 H8 -3.5562 -3.8314 -1.2499 H 1 UNK1 0.0245 28 H9 -3.9017 -2.6470 -0.0126 H 1 UNK1 0.0245 29 H10 -3.6726 -1.5658 2.2288 H 1 UNK1 0.0308 30 H11 -4.3473 -0.6098 3.5263 H 1 UNK1 0.0308 31 H12 -3.8164 -2.2462 3.8318 H 1 UNK1 0.0308 32 H13 1.1096 -3.3527 5.1701 H 1 UNK1 0.0530 33 H14 0.8742 -2.1695 6.4340 H 1 UNK1 0.0530 34 H15 0.7123 -1.7018 4.7583 H 1 UNK1 0.0530 35 H16 -1.5458 -1.4782 9.4373 H 1 UNK1 0.0530 36 H17 -1.0536 -2.8459 8.4677 H 1 UNK1 0.0530 37 H18 -2.7499 -2.4665 8.6458 H 1 UNK1 0.0530 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 7 0 7 6 8 2 8 8 9 0 9 8 18 1 10 9 10 1 11 9 11 2 12 11 12 1 13 12 13 2 14 12 14 1 15 12 16 1 16 14 15 1 17 16 17 1 18 1 19 1 19 1 20 1 20 1 21 1 21 2 22 1 22 2 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 5 28 1 28 10 29 1 29 10 30 1 30 10 31 1 31 15 32 1 32 15 33 1 33 15 34 1 34 17 35 1 35 17 36 1 36 17 37 1 @MOLECULE FDBD02073 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0632 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0317 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0598 4 O 0.7376 -1.9263 -1.2646 O.3 1 UNK1 -0.2770 5 P 1.4134 -2.7876 -2.4452 P.3 1 UNK1 0.5331 6 O1 0.8304 -2.3858 -3.7448 O.2 1 UNK1 -0.2153 7 O2 3.0009 -2.5203 -2.4634 O.3 1 UNK1 -0.2770 8 C3 3.8512 -2.8065 -1.3511 C.3 1 UNK1 0.0598 9 C4 5.2932 -2.4354 -1.7028 C.3 1 UNK1 -0.0317 10 C5 6.2036 -2.7418 -0.5119 C.3 1 UNK1 -0.0632 11 O3 1.1357 -4.3534 -2.1936 O.3 1 UNK1 -0.4038 12 C6 1.5753 -5.1612 -3.1956 C.ar 1 UNK1 0.1322 13 C7 0.7367 -5.4675 -4.2572 C.ar 1 UNK1 -0.0184 14 C8 1.1818 -6.2879 -5.2749 C.ar 1 UNK1 -0.0449 15 C9 2.4701 -6.8061 -5.2355 C.ar 1 UNK1 0.0078 16 C10 3.3093 -6.4983 -4.1720 C.ar 1 UNK1 -0.0449 17 C11 2.8638 -5.6735 -3.1580 C.ar 1 UNK1 -0.0184 18 S 3.0392 -7.8535 -6.5331 S.3 1 UNK1 -0.1286 19 C12 4.7343 -8.2503 -6.0234 C.3 1 UNK1 -0.0135 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 22 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0285 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0285 25 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0566 26 H6 0.2007 -0.1431 -2.1237 H 1 UNK1 0.0566 27 H7 3.7976 -3.8499 -1.1204 H 1 UNK1 0.0566 28 H8 3.5330 -2.2369 -0.5030 H 1 UNK1 0.0566 29 H9 5.3468 -1.3920 -1.9336 H 1 UNK1 0.0285 30 H10 5.6114 -3.0050 -2.5508 H 1 UNK1 0.0285 31 H11 5.8854 -2.1722 0.3361 H 1 UNK1 0.0230 32 H12 7.2121 -2.4823 -0.7578 H 1 UNK1 0.0230 33 H13 6.1500 -3.7852 -0.2811 H 1 UNK1 0.0230 34 H14 -0.2202 -5.0821 -4.2865 H 1 UNK1 0.0654 35 H15 0.5576 -6.5160 -6.0644 H 1 UNK1 0.0630 36 H16 4.2652 -6.8859 -4.1398 H 1 UNK1 0.0630 37 H17 3.4897 -5.4382 -2.3720 H 1 UNK1 0.0654 38 H18 5.1844 -8.8928 -6.7511 H 1 UNK1 0.0344 39 H19 4.7150 -8.7445 -5.0745 H 1 UNK1 0.0344 40 H20 5.3034 -7.3477 -5.9439 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 11 1 8 7 8 1 9 8 9 1 10 9 10 1 11 11 12 1 12 12 17 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 15 18 1 18 16 17 ar 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 3 25 1 26 3 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 13 34 1 35 14 35 1 36 16 36 1 37 17 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE FDBD02074 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0563 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.2865 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.4859 5 O1 -3.1637 -2.2422 0.0202 O.2 1 UNK1 -0.2267 6 O2 -1.0847 -2.7528 -1.3170 O.3 1 UNK1 -0.2865 7 C2 -1.5265 -2.4250 -2.6359 C.3 1 UNK1 0.0563 8 C3 -0.7437 -3.2535 -3.6566 C.3 1 UNK1 -0.0410 9 O3 -1.0596 -2.7669 1.3120 O.3 1 UNK1 -0.1858 10 P1 -1.5018 -2.8597 2.8573 P.3 1 UNK1 0.4859 11 O4 -2.9460 -3.1723 2.9392 O.2 1 UNK1 -0.2267 12 O5 -0.6590 -4.0208 3.5879 O.3 1 UNK1 -0.2865 13 C4 -0.8942 -4.4200 4.9397 C.3 1 UNK1 0.0563 14 C5 0.0764 -5.5412 5.3165 C.3 1 UNK1 -0.0410 15 O6 -1.2155 -1.4512 3.5828 O.3 1 UNK1 -0.2865 16 C6 0.0880 -0.8725 3.6722 C.3 1 UNK1 0.0563 17 C7 0.0045 0.4593 4.4206 C.3 1 UNK1 -0.0410 18 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 19 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0563 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0563 23 H5 -1.3607 -1.3839 -2.8191 H 1 UNK1 0.0563 24 H6 -2.5705 -2.6412 -2.7264 H 1 UNK1 0.0563 25 H7 0.3003 -3.0373 -3.5661 H 1 UNK1 0.0252 26 H8 -1.0745 -3.0081 -4.6441 H 1 UNK1 0.0252 27 H9 -0.9095 -4.2946 -3.4734 H 1 UNK1 0.0252 28 H10 -1.9002 -4.7710 5.0381 H 1 UNK1 0.0563 29 H11 -0.7431 -3.5838 5.5900 H 1 UNK1 0.0563 30 H12 -0.0748 -6.3773 4.6662 H 1 UNK1 0.0252 31 H13 -0.0997 -5.8402 6.3287 H 1 UNK1 0.0252 32 H14 1.0824 -5.1901 5.2182 H 1 UNK1 0.0252 33 H15 0.4721 -0.7049 2.6877 H 1 UNK1 0.0563 34 H16 0.7383 -1.5382 4.2003 H 1 UNK1 0.0563 35 H17 -0.6458 1.1250 3.8926 H 1 UNK1 0.0252 36 H18 0.9805 0.8926 4.4875 H 1 UNK1 0.0252 37 H19 -0.3796 0.2917 5.4051 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 15 1 13 12 13 1 14 13 14 1 15 15 16 1 16 16 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 8 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 14 32 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 @MOLECULE FDBD02075 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9299 -3.2703 0.2266 C.3 1 UNK1 0.0489 2 O -3.6468 -2.6439 -0.8391 O.3 1 UNK1 -0.2803 3 P -3.6752 -1.0492 -1.0585 P.3 1 UNK1 0.5327 4 O1 -4.5027 -0.7288 -2.2430 O.2 1 UNK1 -0.2153 5 O2 -4.3034 -0.3394 0.2429 O.3 1 UNK1 -0.2803 6 C1 -5.6591 -0.5272 0.6537 C.3 1 UNK1 0.0489 7 O3 -2.1750 -0.5127 -1.2908 O.2 1 UNK1 -0.4023 8 C2 -1.5852 -0.9910 -2.4184 C.2 1 UNK1 0.1517 9 C3 -0.5157 -1.7801 -2.3272 C.2 1 UNK1 0.0474 10 Cl 0.2158 -2.0754 -0.7808 Cl 1 UNK1 -0.0882 11 C4 -2.1311 -0.6352 -3.7469 C.ar 1 UNK1 0.0378 12 C5 -2.5121 -1.6381 -4.6387 C.ar 1 UNK1 -0.0299 13 C6 -3.0207 -1.3003 -5.8768 C.ar 1 UNK1 0.0600 14 C7 -3.1530 0.0322 -6.2345 C.ar 1 UNK1 0.0607 15 C8 -2.7762 1.0312 -5.3541 C.ar 1 UNK1 -0.0229 16 C9 -2.2720 0.7051 -4.1104 C.ar 1 UNK1 0.0531 17 Cl1 -1.7997 1.9596 -3.0072 Cl 1 UNK1 -0.0828 18 Cl2 -3.7934 0.4496 -7.7932 Cl 1 UNK1 -0.0820 19 Cl3 -3.4949 -2.5469 -6.9880 Cl 1 UNK1 -0.0820 20 H -3.0584 -4.3309 0.1679 H 1 UNK1 0.0530 21 H1 -3.3045 -2.9170 1.1645 H 1 UNK1 0.0530 22 H2 -1.8899 -3.0320 0.1453 H 1 UNK1 0.0530 23 H3 -5.8453 0.0423 1.5402 H 1 UNK1 0.0530 24 H4 -5.8309 -1.5643 0.8534 H 1 UNK1 0.0530 25 H5 -6.3163 -0.2003 -0.1249 H 1 UNK1 0.0530 26 H6 -0.1221 -2.2158 -3.1759 H 1 UNK1 0.0783 27 H7 -2.4139 -2.6306 -4.3733 H 1 UNK1 0.0640 28 H8 -2.8721 2.0217 -5.6274 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 2 9 8 11 1 10 9 10 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 19 1 16 14 15 ar 17 14 18 1 18 15 16 ar 19 16 17 1 20 1 20 1 21 1 21 1 22 1 22 1 23 6 23 1 24 6 24 1 25 6 25 1 26 9 26 1 27 12 27 1 28 15 28 1 @MOLECULE FDBD02076 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK1 0.3614 4 S 0.2001 -0.2367 2.8369 S.2 1 UNK1 0.0363 5 O1 0.2852 -2.4410 1.0089 O.3 1 UNK1 -0.2969 6 C1 0.7517 -3.1566 -0.1422 C.3 1 UNK1 0.0861 7 C2 2.1615 -2.7464 -0.4858 C.ar 1 UNK1 0.0207 8 C3 2.8212 -3.5462 -1.4159 C.ar 1 UNK1 -0.0529 9 C4 4.1061 -3.2550 -1.8182 C.ar 1 UNK1 -0.0612 10 C5 4.7549 -2.1513 -1.2951 C.ar 1 UNK1 -0.0583 11 C6 4.1133 -1.3596 -0.3698 C.ar 1 UNK1 -0.0191 12 C7 2.8126 -1.6568 0.0499 C.ar 1 UNK1 0.1350 13 O2 2.3040 -0.8294 1.0023 O.3 1 UNK1 -0.4257 14 H -0.5348 1.7793 -0.8570 H 1 UNK1 0.0529 15 H1 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 16 H2 -0.5182 1.7698 0.8902 H 1 UNK1 0.0529 17 H3 0.1111 -2.9435 -0.9723 H 1 UNK1 0.0616 18 H4 0.7400 -4.2044 0.0745 H 1 UNK1 0.0616 19 H5 2.3399 -4.3698 -1.8098 H 1 UNK1 0.0622 20 H6 4.5826 -3.8579 -2.5070 H 1 UNK1 0.0618 21 H7 5.7149 -1.9225 -1.5969 H 1 UNK1 0.0619 22 H8 4.5983 -0.5360 0.0194 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 13 1 4 3 4 2 5 3 5 1 6 5 6 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 1 14 1 16 1 15 1 17 1 16 1 18 6 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBD02077 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9121 0.8627 0.6367 C.3 1 UNK1 -0.0648 2 C1 -0.6540 -0.6403 0.5135 C.3 1 UNK1 -0.0476 3 C2 0.0600 -0.9285 -0.8086 C.3 1 UNK1 0.0243 4 C3 0.3142 -2.4089 -0.9300 C.2 1 UNK1 0.2205 5 O -0.0408 -3.1597 -0.0460 O.2 1 UNK1 -0.2752 6 N 0.9361 -2.8987 -2.0208 N.am 1 UNK1 -0.2598 7 C4 1.1832 -4.3379 -2.1388 C.3 1 UNK1 0.0741 8 S 2.7259 -4.7587 -1.2822 S.3 1 UNK1 -0.0543 9 P 2.7766 -6.8747 -1.4031 P.3 1 UNK1 0.2301 10 S1 1.1907 -7.5741 -0.7184 S.2 1 UNK1 0.0032 11 O1 2.9397 -7.3206 -2.9414 O.3 1 UNK1 -0.3267 12 C5 2.1874 -6.7345 -4.0056 C.3 1 UNK1 0.0441 13 O2 4.0219 -7.4314 -0.5479 O.3 1 UNK1 -0.3267 14 C6 4.0258 -7.4797 0.8802 C.3 1 UNK1 0.0441 15 C7 1.3458 -2.0323 -3.0410 C.ar 1 UNK1 0.0554 16 C8 2.6127 -1.4651 -3.0053 C.ar 1 UNK1 -0.0388 17 C9 3.0143 -0.6110 -4.0136 C.ar 1 UNK1 -0.0599 18 C10 2.1563 -0.3196 -5.0583 C.ar 1 UNK1 -0.0603 19 C11 0.8940 -0.8822 -5.0977 C.ar 1 UNK1 -0.0416 20 C12 0.4877 -1.7423 -4.0948 C.ar 1 UNK1 0.0624 21 Cl -1.0971 -2.4491 -4.1449 Cl 1 UNK1 -0.0816 22 H -1.4114 1.0642 1.5613 H 1 UNK1 0.0230 23 H1 -1.5253 1.1872 -0.1779 H 1 UNK1 0.0230 24 H2 0.0199 1.3878 0.6128 H 1 UNK1 0.0230 25 H3 -1.5860 -1.1654 0.5374 H 1 UNK1 0.0267 26 H4 -0.0408 -0.9648 1.3281 H 1 UNK1 0.0267 27 H5 0.9920 -0.4035 -0.8324 H 1 UNK1 0.0358 28 H6 -0.5532 -0.6040 -1.6232 H 1 UNK1 0.0358 29 H7 1.2656 -4.6021 -3.1724 H 1 UNK1 0.0588 30 H8 0.3713 -4.8766 -1.6967 H 1 UNK1 0.0588 31 H9 2.4664 -7.1901 -4.9327 H 1 UNK1 0.0528 32 H10 2.3894 -5.6846 -4.0491 H 1 UNK1 0.0528 33 H11 1.1431 -6.8899 -3.8319 H 1 UNK1 0.0528 34 H12 4.9554 -7.8855 1.2208 H 1 UNK1 0.0528 35 H13 3.2212 -8.0987 1.2183 H 1 UNK1 0.0528 36 H14 3.9038 -6.4911 1.2708 H 1 UNK1 0.0528 37 H15 3.2537 -1.6816 -2.2260 H 1 UNK1 0.0637 38 H16 3.9560 -0.1896 -3.9874 H 1 UNK1 0.0618 39 H17 2.4589 0.3192 -5.8102 H 1 UNK1 0.0618 40 H18 0.2545 -0.6598 -5.8766 H 1 UNK1 0.0633 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 6 15 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 9 13 1 13 11 12 1 14 13 14 1 15 15 20 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 7 29 1 30 7 30 1 31 12 31 1 32 12 32 1 33 12 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 16 37 1 38 17 38 1 39 18 39 1 40 19 40 1 @MOLECULE FDBD02078 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0308 1.8361 -0.1812 C.3 1 UNK1 -0.0306 2 C1 -0.0832 0.3118 -0.2461 C.3 1 UNK1 0.0897 3 O 0.7086 -0.2786 0.8183 O.3 1 UNK1 -0.4639 4 C2 0.7158 -1.6183 0.9012 C.2 1 UNK1 0.3251 5 O1 0.0815 -2.2759 0.1106 O.2 1 UNK1 -0.2492 6 C3 1.5151 -2.3021 1.9803 C.3 1 UNK1 0.1355 7 C4 2.9185 -1.7532 1.9903 C.ar 1 UNK1 -0.0234 8 C5 3.1327 -0.4077 2.2244 C.ar 1 UNK1 -0.0570 9 C6 4.4201 0.0958 2.2335 C.ar 1 UNK1 -0.0615 10 C7 5.4932 -0.7461 2.0090 C.ar 1 UNK1 -0.0617 11 C8 5.2790 -2.0917 1.7758 C.ar 1 UNK1 -0.0615 12 C9 3.9920 -2.5961 1.7709 C.ar 1 UNK1 -0.0570 13 S 0.7370 -2.0020 3.5912 S.3 1 UNK1 -0.0544 14 P -0.9947 -3.2229 3.5193 P.3 1 UNK1 0.2297 15 S1 -1.8380 -3.2034 5.1810 S.2 1 UNK1 0.0032 16 O2 -2.0034 -2.6581 2.3988 O.3 1 UNK1 -0.3267 17 C10 -2.3327 -1.2730 2.2751 C.3 1 UNK1 0.0441 18 O3 -0.5724 -4.7319 3.1495 O.3 1 UNK1 -0.3267 19 C11 0.0526 -5.6160 4.0822 C.3 1 UNK1 0.0441 20 H -0.5527 2.2711 -0.9656 H 1 UNK1 0.0262 21 H1 1.0552 2.1224 -0.2978 H 1 UNK1 0.0262 22 H2 -0.3303 2.1808 0.7652 H 1 UNK1 0.0262 23 H3 0.2779 -0.0329 -1.1925 H 1 UNK1 0.0694 24 H4 -1.1076 0.0255 -0.1294 H 1 UNK1 0.0694 25 H5 1.5451 -3.3545 1.7892 H 1 UNK1 0.0581 26 H6 2.3316 0.2208 2.3924 H 1 UNK1 0.0621 27 H7 4.5800 1.1003 2.4079 H 1 UNK1 0.0618 28 H8 6.4542 -0.3701 2.0155 H 1 UNK1 0.0618 29 H9 6.0800 -2.7197 1.6054 H 1 UNK1 0.0618 30 H10 3.8326 -3.6019 1.6035 H 1 UNK1 0.0621 31 H11 -3.0176 -1.1403 1.4638 H 1 UNK1 0.0528 32 H12 -1.4425 -0.7102 2.0861 H 1 UNK1 0.0528 33 H13 -2.7846 -0.9314 3.1828 H 1 UNK1 0.0528 34 H14 0.2376 -6.5587 3.6111 H 1 UNK1 0.0528 35 H15 -0.5912 -5.7586 4.9249 H 1 UNK1 0.0528 36 H16 0.9794 -5.1926 4.4090 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 6 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 13 14 1 15 14 15 2 16 14 16 1 17 14 18 1 18 16 17 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 6 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE FDBD02079 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5037 -8.9441 -1.2874 C.3 1 UNK1 -0.0306 2 C1 0.1274 -8.4257 -0.8657 C.3 1 UNK1 0.0897 3 O 0.0764 -6.9859 -1.0463 O.3 1 UNK1 -0.4643 4 C2 -1.0973 -6.3823 -0.8018 C.2 1 UNK1 0.3175 5 O1 -2.0740 -7.0438 -0.5402 O.2 1 UNK1 -0.2499 6 C3 -1.1970 -4.8795 -0.8537 C.3 1 UNK1 0.0995 7 S -2.8465 -4.3635 -0.3027 S.3 1 UNK1 -0.0626 8 P -2.7466 -4.6130 1.8001 P.3 1 UNK1 0.2297 9 S1 -4.3129 -3.9683 2.5773 S.2 1 UNK1 0.0032 10 O2 -2.5790 -6.1761 2.1478 O.3 1 UNK1 -0.3236 11 C4 -3.6533 -7.1137 2.0542 C.3 1 UNK1 0.0525 12 C5 -3.1534 -8.5035 2.4535 C.3 1 UNK1 -0.0411 13 O3 -1.4852 -3.7964 2.3782 O.3 1 UNK1 -0.3236 14 C6 -1.1818 -2.4553 1.9891 C.3 1 UNK1 0.0525 15 C7 0.1361 -2.0227 2.6349 C.3 1 UNK1 -0.0411 16 H 1.5413 -10.0051 -1.1543 H 1 UNK1 0.0262 17 H1 2.2585 -8.4822 -0.6858 H 1 UNK1 0.0262 18 H2 1.6738 -8.7075 -2.3170 H 1 UNK1 0.0262 19 H3 -0.0427 -8.6623 0.1639 H 1 UNK1 0.0694 20 H4 -0.6274 -8.8876 -1.4672 H 1 UNK1 0.0694 21 H5 -1.0357 -4.5458 -1.8575 H 1 UNK1 0.0495 22 H6 -0.4562 -4.4505 -0.2118 H 1 UNK1 0.0495 23 H7 -4.0165 -7.1407 1.0481 H 1 UNK1 0.0561 24 H8 -4.4441 -6.8168 2.7110 H 1 UNK1 0.0561 25 H9 -2.3626 -8.8004 1.7967 H 1 UNK1 0.0252 26 H10 -3.9578 -9.2056 2.3834 H 1 UNK1 0.0252 27 H11 -2.7902 -8.4765 3.4596 H 1 UNK1 0.0252 28 H12 -1.9674 -1.8041 2.3111 H 1 UNK1 0.0561 29 H13 -1.0906 -2.4048 0.9242 H 1 UNK1 0.0561 30 H14 0.0449 -2.0732 3.6998 H 1 UNK1 0.0252 31 H15 0.3633 -1.0185 2.3436 H 1 UNK1 0.0252 32 H16 0.9217 -2.6739 2.3129 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 8 13 1 11 10 11 1 12 11 12 1 13 13 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 6 21 1 21 6 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 12 27 1 27 14 28 1 28 14 29 1 29 15 30 1 30 15 31 1 31 15 32 1 @MOLECULE FDBD02080 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5213 -8.7317 -2.7921 C.3 1 UNK1 -0.0306 2 C1 -0.7460 -8.1688 -2.1454 C.3 1 UNK1 0.0897 3 O -0.5644 -6.7536 -1.8763 O.3 1 UNK1 -0.4643 4 C2 -1.5918 -6.1051 -1.3055 C.2 1 UNK1 0.3176 5 O1 -2.6091 -6.7003 -1.0396 O.2 1 UNK1 -0.2499 6 C3 -1.4764 -4.6347 -0.9964 C.3 1 UNK1 0.1020 7 S -2.9337 -4.0976 -0.0592 S.3 1 UNK1 -0.0298 8 P -2.5429 -4.8303 1.8914 P.3 1 UNK1 0.3917 9 O2 -3.5780 -4.3294 2.8231 O.2 1 UNK1 -0.2458 10 O3 -2.5691 -6.4400 1.8753 O.3 1 UNK1 -0.3005 11 C4 -3.7475 -7.1964 1.5902 C.3 1 UNK1 0.0549 12 C5 -3.4235 -8.6902 1.6582 C.3 1 UNK1 -0.0410 13 O4 -1.0940 -4.3219 2.3753 O.3 1 UNK1 -0.3005 14 C6 -0.7877 -2.9444 2.6007 C.3 1 UNK1 0.0549 15 C7 0.6990 -2.8001 2.9317 C.3 1 UNK1 -0.0410 16 H 0.3875 -9.7746 -2.9904 H 1 UNK1 0.0262 17 H1 1.3499 -8.5983 -2.1284 H 1 UNK1 0.0262 18 H2 0.7128 -8.2158 -3.7098 H 1 UNK1 0.0262 19 H3 -0.9375 -8.6847 -1.2277 H 1 UNK1 0.0694 20 H4 -1.5746 -8.3022 -2.8091 H 1 UNK1 0.0694 21 H5 -1.4165 -4.0817 -1.9105 H 1 UNK1 0.0496 22 H6 -0.5948 -4.4605 -0.4157 H 1 UNK1 0.0496 23 H7 -4.0997 -6.9521 0.6098 H 1 UNK1 0.0562 24 H8 -4.5043 -6.9624 2.3096 H 1 UNK1 0.0562 25 H9 -2.6667 -8.9241 0.9388 H 1 UNK1 0.0252 26 H10 -4.3058 -9.2566 1.4447 H 1 UNK1 0.0252 27 H11 -3.0714 -8.9345 2.6386 H 1 UNK1 0.0252 28 H12 -1.3724 -2.5782 3.4186 H 1 UNK1 0.0562 29 H13 -1.0134 -2.3801 1.7201 H 1 UNK1 0.0562 30 H14 0.9247 -3.3644 3.8123 H 1 UNK1 0.0252 31 H15 0.9284 -1.7687 3.1005 H 1 UNK1 0.0252 32 H16 1.2837 -3.1663 2.1138 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 8 13 1 11 10 11 1 12 11 12 1 13 13 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 6 21 1 21 6 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 12 27 1 27 14 28 1 28 14 29 1 29 15 30 1 30 15 31 1 31 15 32 1 @MOLECULE FDBD02081 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8735 1.5924 1.9157 C.3 1 UNK1 -0.0245 2 C1 1.7177 0.4006 1.4600 C.3 1 UNK1 -0.0348 3 N 0.9332 -0.8343 1.5925 N.4 1 UNK1 0.2354 4 C2 -0.2052 -0.8371 0.6641 C.3 1 UNK1 -0.0348 5 C3 -1.2086 -1.9104 1.0907 C.3 1 UNK1 -0.0245 6 C4 1.7785 -2.0190 1.3925 C.3 1 UNK1 -0.0222 7 C5 2.6238 -2.2598 2.6449 C.3 1 UNK1 0.0448 8 S 3.6501 -3.7364 2.4071 S.3 1 UNK1 -0.0359 9 P 5.1651 -3.0570 1.0889 P.3 1 UNK1 0.3914 10 O 6.1831 -4.1177 0.9187 O.2 1 UNK1 -0.2458 11 O1 4.5139 -2.7038 -0.3405 O.3 1 UNK1 -0.3005 12 C6 3.9134 -3.6866 -1.1865 C.3 1 UNK1 0.0549 13 C7 3.3971 -3.0157 -2.4609 C.3 1 UNK1 -0.0410 14 O2 5.8594 -1.7403 1.7024 O.3 1 UNK1 -0.3005 15 C8 6.6171 -1.7527 2.9140 C.3 1 UNK1 0.0549 16 C9 7.0292 -0.3236 3.2724 C.3 1 UNK1 -0.0410 17 H 1.4449 2.4919 1.8192 H 1 UNK1 0.0281 18 H1 0.5897 1.4581 2.9386 H 1 UNK1 0.0281 19 H2 -0.0045 1.6607 1.3080 H 1 UNK1 0.0281 20 H3 2.5957 0.3323 2.0677 H 1 UNK1 0.0812 21 H4 2.0015 0.5349 0.4371 H 1 UNK1 0.0812 22 H5 0.5631 -0.8700 2.5423 H 1 UNK1 0.2033 23 H6 0.1424 -1.0471 -0.3258 H 1 UNK1 0.0812 24 H7 -0.6803 0.1215 0.6794 H 1 UNK1 0.0812 25 H8 -0.7335 -2.8690 1.0754 H 1 UNK1 0.0281 26 H9 -2.0378 -1.9124 0.4144 H 1 UNK1 0.0281 27 H10 -1.5562 -1.7004 2.0806 H 1 UNK1 0.0281 28 H11 2.4223 -1.8601 0.5528 H 1 UNK1 0.0823 29 H12 1.1592 -2.8724 1.2107 H 1 UNK1 0.0823 30 H13 1.9801 -2.4048 3.4872 H 1 UNK1 0.0434 31 H14 3.2533 -1.4122 2.8187 H 1 UNK1 0.0434 32 H15 3.0977 -4.1499 -0.6718 H 1 UNK1 0.0562 33 H16 4.6405 -4.4284 -1.4434 H 1 UNK1 0.0562 34 H17 2.6700 -2.2739 -2.2040 H 1 UNK1 0.0252 35 H18 2.9475 -3.7516 -3.0943 H 1 UNK1 0.0252 36 H19 4.2128 -2.5524 -2.9756 H 1 UNK1 0.0252 37 H20 7.4924 -2.3536 2.7811 H 1 UNK1 0.0562 38 H21 6.0209 -2.1606 3.7034 H 1 UNK1 0.0562 39 H22 7.6254 0.0843 2.4830 H 1 UNK1 0.0252 40 H23 7.5965 -0.3329 4.1796 H 1 UNK1 0.0252 41 H24 6.1539 0.2773 3.4053 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 9 14 1 12 11 12 1 13 12 13 1 14 14 15 1 15 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 @MOLECULE FDBD02082 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0643 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0438 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 0.0118 4 C3 -1.4157 -2.0577 -0.1212 C.3 1 UNK1 -0.0528 5 S -2.2359 -0.0732 1.5731 S.3 1 UNK1 -0.0560 6 P -4.2299 -0.7388 1.2983 P.3 1 UNK1 0.3153 7 O -4.8227 -0.0516 0.1292 O.2 1 UNK1 -0.2668 8 O1 -4.2348 -2.3288 1.0456 O.3 1 UNK1 -0.3131 9 C4 -3.7268 -3.2692 1.9941 C.3 1 UNK1 0.0535 10 C5 -3.8838 -4.6870 1.4408 C.3 1 UNK1 -0.0411 11 S1 -5.3681 -0.2951 3.0309 S.3 1 UNK1 -0.0560 12 C6 -7.0150 -0.9291 2.6107 C.3 1 UNK1 0.0118 13 C7 -6.9796 -2.4583 2.5777 C.3 1 UNK1 -0.0528 14 C8 -8.0240 -0.4648 3.6629 C.3 1 UNK1 -0.0438 15 C9 -8.1513 1.0590 3.6101 C.3 1 UNK1 -0.0643 16 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 17 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 18 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 19 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0273 20 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0273 21 H5 -1.9760 -0.1097 -0.8060 H 1 UNK1 0.0414 22 H6 -0.8730 -2.4816 0.6978 H 1 UNK1 0.0240 23 H7 -0.9423 -2.3293 -1.0415 H 1 UNK1 0.0240 24 H8 -2.4195 -2.4280 -0.1136 H 1 UNK1 0.0240 25 H9 -4.2722 -3.1815 2.9105 H 1 UNK1 0.0562 26 H10 -2.6913 -3.0695 2.1749 H 1 UNK1 0.0562 27 H11 -4.9193 -4.8867 1.2600 H 1 UNK1 0.0252 28 H12 -3.5034 -5.3912 2.1510 H 1 UNK1 0.0252 29 H13 -3.3384 -4.7747 0.5244 H 1 UNK1 0.0252 30 H14 -7.3055 -0.5583 1.6500 H 1 UNK1 0.0414 31 H15 -6.6891 -2.8291 3.5384 H 1 UNK1 0.0240 32 H16 -6.2740 -2.7829 1.8418 H 1 UNK1 0.0240 33 H17 -7.9510 -2.8323 2.3298 H 1 UNK1 0.0240 34 H18 -7.6879 -0.7612 4.6346 H 1 UNK1 0.0273 35 H19 -8.9767 -0.9094 3.4640 H 1 UNK1 0.0273 36 H20 -7.1986 1.5036 3.8090 H 1 UNK1 0.0230 37 H21 -8.8570 1.3837 4.3460 H 1 UNK1 0.0230 38 H22 -8.4874 1.3554 2.6384 H 1 UNK1 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 6 11 1 9 8 9 1 10 9 10 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 4 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 10 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 @MOLECULE FDBD02083 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0539 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3109 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3097 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0226 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3109 7 C2 2.2538 -4.0355 0.3144 C.3 1 UNK1 0.0539 8 C3 3.4104 -4.2506 -0.6639 C.3 1 UNK1 -0.0411 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.2871 10 C4 1.3266 -3.4807 3.6874 C.3 1 UNK1 0.1870 11 C5 2.4274 -3.5158 4.7495 C.3 1 UNK1 0.2303 12 Cl 2.1589 -2.1864 5.9375 Cl 1 UNK1 -0.0792 13 Cl1 2.3876 -5.1028 5.6042 Cl 1 UNK1 -0.0792 14 Cl2 4.0330 -3.2994 3.9582 Cl 1 UNK1 -0.0792 15 Cl3 -0.2790 -3.6971 4.4786 Cl 1 UNK1 -0.0860 16 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 17 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 18 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 19 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 20 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 21 H5 1.3637 -4.4767 -0.0831 H 1 UNK1 0.0562 22 H6 2.4903 -4.4928 1.2524 H 1 UNK1 0.0562 23 H7 3.1739 -3.7933 -1.6019 H 1 UNK1 0.0252 24 H8 3.5656 -5.2995 -0.8076 H 1 UNK1 0.0252 25 H9 4.3005 -3.8095 -0.2664 H 1 UNK1 0.0252 26 H10 1.4860 -4.2696 2.9823 H 1 UNK1 0.0816 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 10 15 1 12 11 12 1 13 11 13 1 14 11 14 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 10 26 1 @MOLECULE FDBD02084 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0525 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3236 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.2303 5 S -0.7146 -2.9437 -1.2009 S.2 1 UNK1 0.0032 6 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK1 -0.3236 7 C2 1.8536 -3.3960 -3.5862 C.3 1 UNK1 0.0525 8 C3 2.1402 -3.2117 -5.0777 C.3 1 UNK1 -0.0411 9 S1 2.4033 -2.8200 -0.2713 S.3 1 UNK1 -0.0579 10 C4 3.8487 -1.8153 -0.7092 C.3 1 UNK1 0.0770 11 Cl 3.6905 -0.1794 0.0322 Cl 1 UNK1 -0.1133 12 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 13 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 14 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 15 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0561 16 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0561 17 H5 1.1568 -4.1971 -3.4532 H 1 UNK1 0.0561 18 H6 2.7642 -3.6266 -3.0739 H 1 UNK1 0.0561 19 H7 1.2296 -2.9811 -5.5900 H 1 UNK1 0.0252 20 H8 2.5545 -4.1145 -5.4755 H 1 UNK1 0.0252 21 H9 2.8370 -2.4106 -5.2107 H 1 UNK1 0.0252 22 H10 3.9079 -1.7204 -1.7733 H 1 UNK1 0.0548 23 H11 4.7360 -2.2884 -0.3434 H 1 UNK1 0.0548 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 10 22 1 22 10 23 1 @MOLECULE FDBD02085 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0455 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3140 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3077 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0225 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3140 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0455 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.3099 8 C2 -1.1215 -2.8193 -1.4698 C.3 1 UNK1 0.0656 9 C3 -1.2577 -4.3263 -1.2436 C.3 1 UNK1 0.0174 10 S1 -2.9163 -4.8652 -1.7427 S.3 1 UNK1 -0.1619 11 C4 -2.8849 -6.6474 -1.4059 C.3 1 UNK1 -0.0180 12 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 14 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 15 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 16 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 17 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 18 H6 -1.2712 -2.5992 -2.5062 H 1 UNK1 0.0573 19 H7 -1.8549 -2.3033 -0.8860 H 1 UNK1 0.0573 20 H8 -1.1080 -4.5464 -0.2072 H 1 UNK1 0.0399 21 H9 -0.5243 -4.8423 -1.8274 H 1 UNK1 0.0399 22 H10 -3.8294 -7.0766 -1.6678 H 1 UNK1 0.0340 23 H11 -2.6952 -6.8105 -0.3656 H 1 UNK1 0.0340 24 H12 -2.1115 -7.1064 -1.9857 H 1 UNK1 0.0340 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 11 22 1 22 11 23 1 23 11 24 1 @MOLECULE FDBD02086 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0455 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3140 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3077 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0225 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3140 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0455 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.3099 8 C2 -1.1215 -2.8193 -1.4698 C.3 1 UNK1 0.0656 9 C3 -1.2577 -4.3263 -1.2436 C.3 1 UNK1 0.0174 10 S1 -2.9163 -4.8652 -1.7427 S.3 1 UNK1 -0.1619 11 C4 -2.8849 -6.6474 -1.4059 C.3 1 UNK1 -0.0180 12 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 14 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 15 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 16 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 17 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 18 H6 -1.2712 -2.5992 -2.5062 H 1 UNK1 0.0573 19 H7 -1.8549 -2.3033 -0.8860 H 1 UNK1 0.0573 20 H8 -1.1080 -4.5464 -0.2072 H 1 UNK1 0.0399 21 H9 -0.5243 -4.8423 -1.8274 H 1 UNK1 0.0399 22 H10 -3.8294 -7.0766 -1.6678 H 1 UNK1 0.0340 23 H11 -2.6952 -6.8105 -0.3656 H 1 UNK1 0.0340 24 H12 -2.1115 -7.1064 -1.9857 H 1 UNK1 0.0340 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 11 22 1 22 11 23 1 23 11 24 1 @MOLECULE FDBD02087 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6058 0.1644 -1.3684 C.3 1 UNK1 0.0465 2 O -0.1549 0.0303 -0.1661 O.3 1 UNK1 -0.3035 3 P -1.5318 -0.8005 -0.0877 P.3 1 UNK1 0.3907 4 O1 -2.5046 -0.2351 -1.0491 O.2 1 UNK1 -0.2458 5 O2 -1.2496 -2.3427 -0.4540 O.3 1 UNK1 -0.3035 6 C1 -2.2883 -3.3167 -0.5741 C.3 1 UNK1 0.0465 7 S -2.3228 -0.6737 1.8751 S.3 1 UNK1 -0.0403 8 C2 -2.4079 1.1148 2.1660 C.3 1 UNK1 0.0136 9 C3 -3.5972 1.6998 1.4016 C.3 1 UNK1 0.0030 10 S1 -3.6823 3.4883 1.6925 S.3 1 UNK1 -0.1633 11 C4 -5.1293 3.9913 0.7210 C.3 1 UNK1 -0.0181 12 H 1.4756 0.7571 -1.1759 H 1 UNK1 0.0529 13 H1 0.0082 0.6408 -2.1173 H 1 UNK1 0.0529 14 H2 0.9032 -0.8042 -1.7122 H 1 UNK1 0.0529 15 H3 -1.8606 -4.2655 -0.8227 H 1 UNK1 0.0529 16 H4 -2.9687 -3.0194 -1.3445 H 1 UNK1 0.0529 17 H5 -2.8134 -3.3946 0.3549 H 1 UNK1 0.0529 18 H6 -1.5039 1.5749 1.8255 H 1 UNK1 0.0390 19 H7 -2.5304 1.3005 3.2126 H 1 UNK1 0.0390 20 H8 -4.5012 1.2397 1.7421 H 1 UNK1 0.0384 21 H9 -3.4747 1.5141 0.3550 H 1 UNK1 0.0384 22 H10 -5.2766 5.0464 0.8207 H 1 UNK1 0.0340 23 H11 -5.9957 3.4749 1.0781 H 1 UNK1 0.0340 24 H12 -4.9691 3.7493 -0.3089 H 1 UNK1 0.0340 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 11 22 1 22 11 23 1 23 11 24 1 @MOLECULE FDBD02088 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0538 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3110 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3082 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0226 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3110 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0538 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0411 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.3099 10 C4 3.3841 -2.0143 -2.4355 C.3 1 UNK1 0.0656 11 C5 4.1488 -2.2329 -3.7425 C.3 1 UNK1 0.0176 12 S1 5.9257 -2.0185 -3.4467 S.3 1 UNK1 -0.1587 13 C6 6.6502 -2.3120 -5.0836 C.3 1 UNK1 -0.0091 14 C7 8.1710 -2.1656 -5.0018 C.3 1 UNK1 -0.0562 15 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 16 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 17 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 18 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 19 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 20 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 21 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 22 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 23 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 24 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 25 H10 3.7127 -2.7255 -1.7068 H 1 UNK1 0.0573 26 H11 3.5688 -1.0237 -2.0757 H 1 UNK1 0.0573 27 H12 3.8202 -1.5217 -4.4712 H 1 UNK1 0.0399 28 H13 3.9641 -3.2235 -4.1023 H 1 UNK1 0.0399 29 H14 6.2601 -1.5988 -5.7794 H 1 UNK1 0.0374 30 H15 6.4041 -3.3006 -5.4106 H 1 UNK1 0.0374 31 H16 8.4171 -1.1769 -4.6748 H 1 UNK1 0.0238 32 H17 8.5984 -2.3387 -5.9673 H 1 UNK1 0.0238 33 H18 8.5611 -2.8788 -4.3060 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 @MOLECULE FDBD02089 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0538 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3110 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3082 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0226 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3110 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0538 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0411 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.3099 10 C4 3.3841 -2.0143 -2.4355 C.3 1 UNK1 0.0656 11 C5 4.1488 -2.2329 -3.7425 C.3 1 UNK1 0.0176 12 S1 5.9257 -2.0185 -3.4467 S.3 1 UNK1 -0.1587 13 C6 6.6502 -2.3120 -5.0836 C.3 1 UNK1 -0.0091 14 C7 8.1710 -2.1656 -5.0018 C.3 1 UNK1 -0.0562 15 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 16 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 17 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 18 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 19 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 20 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 21 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 22 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 23 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 24 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 25 H10 3.7127 -2.7255 -1.7068 H 1 UNK1 0.0573 26 H11 3.5688 -1.0237 -2.0757 H 1 UNK1 0.0573 27 H12 3.8202 -1.5217 -4.4712 H 1 UNK1 0.0399 28 H13 3.9641 -3.2235 -4.1023 H 1 UNK1 0.0399 29 H14 6.2601 -1.5988 -5.7794 H 1 UNK1 0.0374 30 H15 6.4041 -3.3006 -5.4106 H 1 UNK1 0.0374 31 H16 8.4171 -1.1769 -4.6748 H 1 UNK1 0.0238 32 H17 8.5984 -2.3387 -5.9673 H 1 UNK1 0.0238 33 H18 8.5611 -2.8788 -4.3060 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 @MOLECULE FDBD02090 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5356 1.5841 -1.3439 C.3 1 UNK1 -0.0410 2 C1 -0.4959 0.1577 -1.8959 C.3 1 UNK1 0.0549 3 O 0.4830 -0.6016 -1.1837 O.3 1 UNK1 -0.3005 4 P 0.7138 -2.1772 -1.4214 P.3 1 UNK1 0.3912 5 O1 -0.5467 -2.9060 -1.1561 O.2 1 UNK1 -0.2458 6 O2 1.1689 -2.4291 -2.9450 O.3 1 UNK1 -0.3005 7 C2 1.3511 -3.7345 -3.4971 C.3 1 UNK1 0.0549 8 C3 1.7829 -3.6138 -4.9600 C.3 1 UNK1 -0.0410 9 S 2.2241 -2.8761 -0.1080 S.3 1 UNK1 -0.0403 10 C4 1.6203 -2.3561 1.5217 C.3 1 UNK1 0.0137 11 C5 0.4854 -3.2818 1.9643 C.3 1 UNK1 0.0032 12 S1 -0.1184 -2.7618 3.5939 S.3 1 UNK1 -0.1602 13 C6 -1.4368 -3.9582 3.9414 C.3 1 UNK1 -0.0091 14 C7 -2.0582 -3.6506 5.3053 C.3 1 UNK1 -0.0562 15 H -1.2686 2.1526 -1.8772 H 1 UNK1 0.0252 16 H1 0.4252 2.0396 -1.4633 H 1 UNK1 0.0252 17 H2 -0.7912 1.5576 -0.3052 H 1 UNK1 0.0252 18 H3 -0.2403 0.1842 -2.9346 H 1 UNK1 0.0562 19 H4 -1.4567 -0.2978 -1.7765 H 1 UNK1 0.0562 20 H5 0.4308 -4.2773 -3.4405 H 1 UNK1 0.0562 21 H6 2.1059 -4.2535 -2.9441 H 1 UNK1 0.0562 22 H7 1.0281 -3.0948 -5.5130 H 1 UNK1 0.0252 23 H8 1.9193 -4.5912 -5.3734 H 1 UNK1 0.0252 24 H9 2.7032 -3.0710 -5.0166 H 1 UNK1 0.0252 25 H10 1.2586 -1.3508 1.4639 H 1 UNK1 0.0390 26 H11 2.4196 -2.4073 2.2312 H 1 UNK1 0.0390 27 H12 0.8471 -4.2871 2.0221 H 1 UNK1 0.0384 28 H13 -0.3139 -3.2306 1.2548 H 1 UNK1 0.0384 29 H14 -1.0279 -4.9469 3.9506 H 1 UNK1 0.0374 30 H15 -2.1889 -3.8903 3.1833 H 1 UNK1 0.0374 31 H16 -1.3061 -3.7185 6.0634 H 1 UNK1 0.0238 32 H17 -2.8359 -4.3563 5.5102 H 1 UNK1 0.0238 33 H18 -2.4671 -2.6619 5.2961 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 @MOLECULE FDBD02091 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0562 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0091 3 S -1.6997 -0.6320 0.0149 S.3 1 UNK1 -0.1587 4 C2 -1.4709 -2.4314 0.0030 C.3 1 UNK1 0.0176 5 C3 -2.8374 -3.1194 0.0124 C.3 1 UNK1 0.0656 6 O -2.6572 -4.5370 0.0031 O.3 1 UNK1 -0.3099 7 P -3.8859 -5.5772 0.0092 P.3 1 UNK1 0.3077 8 S1 -5.1745 -5.0237 -1.2179 S.2 1 UNK1 0.0225 9 O1 -3.3520 -7.0409 -0.3966 O.3 1 UNK1 -0.3140 10 C4 -4.2215 -8.1068 -0.7837 C.3 1 UNK1 0.0455 11 O2 -4.5354 -5.6320 1.4814 O.3 1 UNK1 -0.3140 12 C5 -5.3677 -4.5946 2.0040 C.3 1 UNK1 0.0455 13 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0238 14 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0238 15 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0238 16 H3 0.5196 -0.3585 0.8689 H 1 UNK1 0.0374 17 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0374 18 H5 -0.9172 -2.7263 0.8698 H 1 UNK1 0.0399 19 H6 -0.9340 -2.7168 -0.8774 H 1 UNK1 0.0399 20 H7 -3.3911 -2.8246 -0.8544 H 1 UNK1 0.0573 21 H8 -3.3743 -2.8339 0.8928 H 1 UNK1 0.0573 22 H9 -3.6410 -8.9777 -1.0060 H 1 UNK1 0.0529 23 H10 -4.7766 -7.8171 -1.6514 H 1 UNK1 0.0529 24 H11 -4.8980 -8.3237 0.0164 H 1 UNK1 0.0529 25 H12 -5.6791 -4.8522 2.9947 H 1 UNK1 0.0529 26 H13 -6.2281 -4.4785 1.3786 H 1 UNK1 0.0529 27 H14 -4.8191 -3.6763 2.0300 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 11 1 10 9 10 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 12 25 1 25 12 26 1 26 12 27 1 @MOLECULE FDBD02092 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6780 1.5469 -0.7105 C.3 1 UNK1 -0.0562 2 C1 -0.5239 0.0269 -0.6282 C.3 1 UNK1 -0.0091 3 S -2.1495 -0.7320 -0.3599 S.3 1 UNK1 -0.1602 4 C2 -1.7664 -2.5037 -0.2912 C.3 1 UNK1 0.0032 5 C3 -3.0558 -3.2960 -0.0655 C.3 1 UNK1 0.0137 6 S1 -2.6963 -5.0721 -0.1475 S.3 1 UNK1 -0.0403 7 P -1.7589 -5.4554 1.7150 P.3 1 UNK1 0.3907 8 O -1.5234 -6.9094 1.8587 O.2 1 UNK1 -0.2458 9 O1 -0.3521 -4.6750 1.7784 O.3 1 UNK1 -0.3035 10 C4 0.7457 -4.9782 0.9152 C.3 1 UNK1 0.0465 11 O2 -2.7100 -4.9451 2.9096 O.3 1 UNK1 -0.3035 12 C5 -3.9898 -5.5184 3.1845 C.3 1 UNK1 0.0465 13 H 0.2809 1.9946 -0.8688 H 1 UNK1 0.0238 14 H1 -1.0960 1.9130 0.2039 H 1 UNK1 0.0238 15 H2 -1.3266 1.7961 -1.5242 H 1 UNK1 0.0238 16 H3 0.1247 -0.2223 0.1855 H 1 UNK1 0.0374 17 H4 -0.1059 -0.3392 -1.5426 H 1 UNK1 0.0374 18 H5 -1.0872 -2.6908 0.5142 H 1 UNK1 0.0384 19 H6 -1.3179 -2.8077 -1.2139 H 1 UNK1 0.0384 20 H7 -3.7682 -3.0410 -0.8221 H 1 UNK1 0.0390 21 H8 -3.4571 -3.0574 0.8973 H 1 UNK1 0.0390 22 H9 1.5675 -4.3318 1.1428 H 1 UNK1 0.0529 23 H10 0.4495 -4.8336 -0.1028 H 1 UNK1 0.0529 24 H11 1.0421 -5.9962 1.0592 H 1 UNK1 0.0529 25 H12 -4.4331 -5.0174 4.0196 H 1 UNK1 0.0529 26 H13 -3.8737 -6.5574 3.4124 H 1 UNK1 0.0529 27 H14 -4.6209 -5.4097 2.3273 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 11 1 10 9 10 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 12 25 1 25 12 26 1 26 12 27 1 @MOLECULE FDBD02093 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6260 1.3537 0.4431 C.3 1 UNK1 -0.0457 2 C1 0.5302 -0.1716 0.3719 C.3 1 UNK1 0.0630 3 S 1.2373 -0.7494 -1.1955 S.O2 1 UNK1 -0.0305 4 O 0.4272 -0.2722 -2.2609 O.2 1 UNK1 -0.1743 5 O1 2.6286 -0.4601 -1.1984 O.2 1 UNK1 -0.1743 6 C2 1.0209 -2.5457 -1.0646 C.3 1 UNK1 0.0752 7 C3 1.5711 -3.2187 -2.3237 C.3 1 UNK1 0.0240 8 S1 1.3547 -5.0150 -2.1928 S.3 1 UNK1 -0.0395 9 P -0.7137 -5.2754 -2.5777 P.3 1 UNK1 0.3908 10 O2 -1.0253 -6.7208 -2.6428 O.2 1 UNK1 -0.2458 11 O3 -1.5694 -4.5946 -1.3960 O.3 1 UNK1 -0.3035 12 C4 -1.5385 -5.0600 -0.0452 C.3 1 UNK1 0.0465 13 O4 -1.0900 -4.5817 -3.9810 O.3 1 UNK1 -0.3035 14 C5 -0.5761 -5.0340 -5.2354 C.3 1 UNK1 0.0465 15 H 0.2089 1.6945 1.3677 H 1 UNK1 0.0245 16 H1 0.0835 1.7836 -0.3729 H 1 UNK1 0.0245 17 H2 1.6526 1.6497 0.3843 H 1 UNK1 0.0245 18 H3 -0.4964 -0.4676 0.4307 H 1 UNK1 0.0497 19 H4 1.0727 -0.6015 1.1879 H 1 UNK1 0.0497 20 H5 -0.0198 -2.7732 -0.9643 H 1 UNK1 0.0508 21 H6 1.5492 -2.9071 -0.2071 H 1 UNK1 0.0508 22 H7 2.6118 -2.9912 -2.4240 H 1 UNK1 0.0398 23 H8 1.0428 -2.8573 -3.1812 H 1 UNK1 0.0398 24 H9 -2.1842 -4.4542 0.5556 H 1 UNK1 0.0529 25 H10 -0.5387 -4.9973 0.3309 H 1 UNK1 0.0529 26 H11 -1.8694 -6.0770 -0.0107 H 1 UNK1 0.0529 27 H12 -0.9646 -4.4212 -6.0218 H 1 UNK1 0.0529 28 H13 -0.8708 -6.0500 -5.3961 H 1 UNK1 0.0529 29 H14 0.4919 -4.9695 -5.2275 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 2 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 9 13 1 12 11 12 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 12 24 1 24 12 25 1 25 12 26 1 26 14 27 1 27 14 28 1 28 14 29 1 @MOLECULE FDBD02094 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.7327 1.6885 0.5187 C.3 1 UNK1 -0.0411 2 C1 0.5198 0.2007 0.2324 C.3 1 UNK1 0.0525 3 O 0.8065 -0.5567 1.4097 O.3 1 UNK1 -0.3236 4 P 0.8370 -2.1663 1.4310 P.3 1 UNK1 0.2292 5 S 1.7694 -2.7897 -0.0571 S.2 1 UNK1 0.0032 6 O1 1.5688 -2.6715 2.7732 O.3 1 UNK1 -0.3236 7 C2 2.0326 -4.0115 2.9495 C.3 1 UNK1 0.0525 8 C3 2.6759 -4.1510 4.3307 C.3 1 UNK1 -0.0411 9 S1 -1.1472 -2.9114 1.3848 S.3 1 UNK1 -0.0731 10 C4 -1.7198 -2.4448 -0.2720 C.3 1 UNK1 0.0112 11 C5 -1.1080 -3.3899 -1.3080 C.3 1 UNK1 0.0031 12 S2 -1.6806 -2.9233 -2.9648 S.3 1 UNK1 -0.1602 13 C6 -0.8624 -4.1371 -4.0362 C.3 1 UNK1 -0.0091 14 C7 -1.2499 -3.8747 -5.4929 C.3 1 UNK1 -0.0562 15 H 0.5180 2.2556 -0.3629 H 1 UNK1 0.0252 16 H1 1.7488 1.8537 0.8105 H 1 UNK1 0.0252 17 H2 0.0802 1.9966 1.3087 H 1 UNK1 0.0252 18 H3 1.1723 -0.1074 -0.5576 H 1 UNK1 0.0561 19 H4 -0.4963 0.0355 -0.0594 H 1 UNK1 0.0561 20 H5 2.7553 -4.2410 2.1946 H 1 UNK1 0.0561 21 H6 1.2073 -4.6879 2.8705 H 1 UNK1 0.0561 22 H7 3.5012 -3.4746 4.4097 H 1 UNK1 0.0252 23 H8 3.0232 -5.1544 4.4627 H 1 UNK1 0.0252 24 H9 1.9532 -3.9215 5.0856 H 1 UNK1 0.0252 25 H10 -1.4184 -1.4402 -0.4837 H 1 UNK1 0.0389 26 H11 -2.7868 -2.5132 -0.3130 H 1 UNK1 0.0389 27 H12 -1.4094 -4.3945 -1.0963 H 1 UNK1 0.0384 28 H13 -0.0410 -3.3215 -1.2670 H 1 UNK1 0.0384 29 H14 -1.1698 -5.1234 -3.7575 H 1 UNK1 0.0374 30 H15 0.1986 -4.0503 -3.9282 H 1 UNK1 0.0374 31 H16 -2.3109 -3.9615 -5.6009 H 1 UNK1 0.0238 32 H17 -0.7673 -4.5907 -6.1249 H 1 UNK1 0.0238 33 H18 -0.9425 -2.8884 -5.7716 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 @MOLECULE FDBD02095 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.4395 -1.3209 6.1463 C.3 1 UNK1 -0.0411 2 C1 1.2818 -0.9970 5.1999 C.3 1 UNK1 0.0525 3 O 1.6128 -1.4268 3.8779 O.3 1 UNK1 -0.3236 4 P 0.6217 -1.2439 2.6223 P.3 1 UNK1 0.2299 5 S -0.0973 0.4752 2.6439 S.2 1 UNK1 0.0032 6 O1 1.4416 -1.4655 1.2546 O.3 1 UNK1 -0.3236 7 C2 0.8066 -1.6751 -0.0083 C.3 1 UNK1 0.0525 8 C3 1.8666 -1.7225 -1.1105 C.3 1 UNK1 -0.0411 9 S1 -0.9450 -2.6668 2.7455 S.3 1 UNK1 -0.0626 10 C4 -0.0765 -4.2476 2.5526 C.3 1 UNK1 0.0568 11 S2 0.8007 -4.6471 4.0893 S.3 1 UNK1 -0.0626 12 P1 -0.7553 -5.3069 5.3690 P.3 1 UNK1 0.2299 13 S3 -2.1105 -4.0284 5.4094 S.2 1 UNK1 0.0032 14 O2 -1.3476 -6.6996 4.8199 O.3 1 UNK1 -0.3236 15 C5 -2.1801 -6.7887 3.6619 C.3 1 UNK1 0.0525 16 C6 -2.6196 -8.2403 3.4602 C.3 1 UNK1 -0.0411 17 O3 -0.1739 -5.5197 6.8552 O.3 1 UNK1 -0.3236 18 C7 0.6928 -4.5800 7.4939 C.3 1 UNK1 0.0525 19 C8 1.1477 -5.1408 8.8428 C.3 1 UNK1 -0.0411 20 H 2.1917 -0.9991 7.1362 H 1 UNK1 0.0252 21 H1 3.3221 -0.8136 5.8168 H 1 UNK1 0.0252 22 H2 2.6144 -2.3765 6.1477 H 1 UNK1 0.0252 23 H3 1.1069 0.0586 5.1985 H 1 UNK1 0.0561 24 H4 0.3992 -1.5043 5.5294 H 1 UNK1 0.0561 25 H5 0.1256 -0.8730 -0.2026 H 1 UNK1 0.0561 26 H6 0.2707 -2.6010 0.0112 H 1 UNK1 0.0561 27 H7 2.4025 -0.7966 -1.1301 H 1 UNK1 0.0252 28 H8 1.3911 -1.8795 -2.0561 H 1 UNK1 0.0252 29 H9 2.5476 -2.5246 -0.9162 H 1 UNK1 0.0252 30 H10 0.6268 -4.1725 1.7497 H 1 UNK1 0.0499 31 H11 -0.7849 -5.0195 2.3353 H 1 UNK1 0.0499 32 H12 -1.6333 -6.4590 2.8033 H 1 UNK1 0.0561 33 H13 -3.0429 -6.1699 3.7945 H 1 UNK1 0.0561 34 H14 -1.7568 -8.8591 3.3276 H 1 UNK1 0.0252 35 H15 -3.2430 -8.3070 2.5931 H 1 UNK1 0.0252 36 H16 -3.1664 -8.5700 4.3188 H 1 UNK1 0.0252 37 H17 0.1692 -3.6598 7.6485 H 1 UNK1 0.0561 38 H18 1.5472 -4.4044 6.8742 H 1 UNK1 0.0561 39 H19 0.2933 -5.3164 9.4625 H 1 UNK1 0.0252 40 H20 1.7966 -4.4372 9.3210 H 1 UNK1 0.0252 41 H21 1.6713 -6.0610 8.6882 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 12 17 1 15 14 15 1 16 15 16 1 17 17 18 1 18 18 19 1 19 1 20 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 8 29 1 29 10 30 1 30 10 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 18 37 1 37 18 38 1 38 19 39 1 39 19 40 1 40 19 41 1 @MOLECULE FDBD02096 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0645 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0464 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0030 4 S 0.7428 -2.3113 -1.2668 S.3 1 UNK1 -0.0591 5 P -1.2508 -2.8124 -1.7851 P.3 1 UNK1 0.3148 6 O -2.1775 -2.2617 -0.7710 O.2 1 UNK1 -0.2668 7 O1 -1.6028 -2.1904 -3.2278 O.3 1 UNK1 -0.3131 8 C3 -0.8844 -2.5265 -4.4165 C.3 1 UNK1 0.0535 9 C4 -1.4749 -1.7616 -5.6027 C.3 1 UNK1 -0.0411 10 S1 -1.4536 -4.9215 -1.8563 S.3 1 UNK1 -0.0591 11 C5 -3.1959 -5.1489 -2.3074 C.3 1 UNK1 0.0030 12 C6 -3.3841 -4.8303 -3.7920 C.3 1 UNK1 -0.0464 13 C7 -4.8536 -5.0222 -4.1724 C.3 1 UNK1 -0.0645 14 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 15 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 16 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 17 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0271 18 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0271 19 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0381 20 H6 0.2007 -0.1430 -2.1236 H 1 UNK1 0.0381 21 H7 -0.9633 -3.5785 -4.5955 H 1 UNK1 0.0562 22 H8 0.1454 -2.2611 -4.2980 H 1 UNK1 0.0562 23 H9 -2.5047 -2.0270 -5.7212 H 1 UNK1 0.0252 24 H10 -0.9370 -2.0133 -6.4928 H 1 UNK1 0.0252 25 H11 -1.3960 -0.7096 -5.4237 H 1 UNK1 0.0252 26 H12 -3.8046 -4.4921 -1.7217 H 1 UNK1 0.0381 27 H13 -3.4832 -6.1626 -2.1209 H 1 UNK1 0.0381 28 H14 -2.7753 -5.4870 -4.3777 H 1 UNK1 0.0271 29 H15 -3.0968 -3.8166 -3.9785 H 1 UNK1 0.0271 30 H16 -5.1409 -6.0359 -3.9859 H 1 UNK1 0.0230 31 H17 -4.9853 -4.7994 -5.2106 H 1 UNK1 0.0230 32 H18 -5.4623 -4.3655 -3.5867 H 1 UNK1 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 @MOLECULE FDBD02097 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3411 -8.2569 -0.7163 C.3 1 UNK1 -0.0538 2 C1 -1.5741 -7.5160 -0.1951 C.3 1 UNK1 0.0214 3 S -1.3923 -5.7397 -0.5152 S.O 1 UNK1 0.0323 4 O -1.3481 -5.5132 -1.9173 O.2 1 UNK1 -0.2564 5 C2 -2.9249 -5.0442 0.1616 C.3 1 UNK1 0.0778 6 S1 -2.8483 -3.2330 0.0943 S.3 1 UNK1 -0.0606 7 P -3.4435 -2.8042 -1.8947 P.3 1 UNK1 0.2305 8 S2 -2.1643 -3.4594 -3.0809 S.2 1 UNK1 0.0032 9 O1 -4.8616 -3.5054 -2.1936 O.3 1 UNK1 -0.3206 10 C3 -5.0035 -4.9094 -2.4187 C.3 1 UNK1 0.0608 11 C4 -5.9346 -5.5041 -1.3602 C.3 1 UNK1 -0.0385 12 C5 -5.5957 -5.1457 -3.8095 C.3 1 UNK1 -0.0385 13 O2 -3.5826 -1.2111 -2.0816 O.3 1 UNK1 -0.3206 14 C6 -2.6075 -0.2831 -1.6019 C.3 1 UNK1 0.0608 15 C7 -2.1351 0.6027 -2.7565 C.3 1 UNK1 -0.0385 16 C8 -3.2286 0.5904 -0.5100 C.3 1 UNK1 -0.0385 17 H -0.4483 -9.3046 -0.5275 H 1 UNK1 0.0238 18 H1 0.5319 -7.8920 -0.2168 H 1 UNK1 0.0238 19 H2 -0.2446 -8.0922 -1.7691 H 1 UNK1 0.0238 20 H3 -1.6706 -7.6807 0.8577 H 1 UNK1 0.0398 21 H4 -2.4471 -7.8809 -0.6946 H 1 UNK1 0.0398 22 H5 -3.0411 -5.3588 1.1777 H 1 UNK1 0.0519 23 H6 -3.7578 -5.3877 -0.4156 H 1 UNK1 0.0519 24 H7 -4.0444 -5.3795 -2.3548 H 1 UNK1 0.0595 25 H8 -6.8936 -5.0339 -1.4241 H 1 UNK1 0.0255 26 H9 -5.5205 -5.3389 -0.3875 H 1 UNK1 0.0255 27 H10 -6.0408 -6.5554 -1.5287 H 1 UNK1 0.0255 28 H11 -6.5548 -4.6756 -3.8734 H 1 UNK1 0.0255 29 H12 -5.7019 -6.1970 -3.9780 H 1 UNK1 0.0255 30 H13 -4.9446 -4.7298 -4.5498 H 1 UNK1 0.0255 31 H14 -1.7734 -0.8186 -1.1989 H 1 UNK1 0.0595 32 H15 -2.9692 1.1382 -3.1596 H 1 UNK1 0.0255 33 H16 -1.7008 -0.0082 -3.5201 H 1 UNK1 0.0255 34 H17 -1.4050 1.2976 -2.3973 H 1 UNK1 0.0255 35 H18 -4.0627 1.1259 -0.9131 H 1 UNK1 0.0255 36 H19 -2.4985 1.2853 -0.1508 H 1 UNK1 0.0255 37 H20 -3.5590 -0.0291 0.2975 H 1 UNK1 0.0255 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 1 14 14 15 1 15 14 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 5 22 1 22 5 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1 @MOLECULE FDBD02098 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3420 1.9602 0.1520 C.3 1 UNK1 -0.0536 2 C1 -0.2142 0.4357 0.1677 C.3 1 UNK1 -0.0004 3 C2 0.4870 -0.0041 1.4546 C.3 1 UNK1 -0.0536 4 S -1.8660 -0.3104 0.0939 S.3 1 UNK1 -0.1571 5 C3 -2.4681 0.1925 -1.5417 C.3 1 UNK1 0.0034 6 C4 -3.8750 -0.3673 -1.7615 C.3 1 UNK1 0.0112 7 S1 -4.4771 0.1356 -3.3971 S.3 1 UNK1 -0.0731 8 P -3.4167 -1.1468 -4.7107 P.3 1 UNK1 0.2287 9 S2 -4.0516 -0.9192 -6.4479 S.2 1 UNK1 0.0032 10 O -1.8481 -0.7876 -4.6612 O.3 1 UNK1 -0.3267 11 C5 -1.3539 0.5516 -4.7264 C.3 1 UNK1 0.0441 12 O1 -3.6316 -2.6765 -4.2569 O.3 1 UNK1 -0.3267 13 C6 -4.8468 -3.3928 -4.4854 C.3 1 UNK1 0.0441 14 H 0.6323 2.4003 0.1955 H 1 UNK1 0.0240 15 H1 -0.9153 2.2788 0.9974 H 1 UNK1 0.0240 16 H2 -0.8324 2.2678 -0.7479 H 1 UNK1 0.0240 17 H3 0.3592 0.1172 -0.6777 H 1 UNK1 0.0407 18 H4 -0.0864 0.3145 2.3000 H 1 UNK1 0.0240 19 H5 1.4613 0.4360 1.4982 H 1 UNK1 0.0240 20 H6 0.5764 -1.0703 1.4656 H 1 UNK1 0.0240 21 H7 -1.8112 -0.1875 -2.2960 H 1 UNK1 0.0384 22 H8 -2.4963 1.2606 -1.5985 H 1 UNK1 0.0384 23 H9 -4.5319 0.0127 -1.0072 H 1 UNK1 0.0389 24 H10 -3.8468 -1.4354 -1.7047 H 1 UNK1 0.0389 25 H11 -0.2852 0.5402 -4.6758 H 1 UNK1 0.0528 26 H12 -1.7439 1.1161 -3.9053 H 1 UNK1 0.0528 27 H13 -1.6626 1.0013 -5.6469 H 1 UNK1 0.0528 28 H14 -4.7535 -4.3861 -4.0986 H 1 UNK1 0.0528 29 H15 -5.0430 -3.4363 -5.5364 H 1 UNK1 0.0528 30 H16 -5.6539 -2.8924 -3.9923 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 8 12 1 11 10 11 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 13 28 1 28 13 29 1 29 13 30 1 @MOLECULE FDBD02099 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4583 1.9267 -0.1848 C.3 1 UNK1 -0.0306 2 C1 -1.0267 0.4767 -0.4130 C.3 1 UNK1 0.0896 3 O -2.1050 -0.4157 -0.0267 O.3 1 UNK1 -0.4649 4 C2 -1.8857 -1.7326 -0.1662 C.2 1 UNK1 0.3087 5 O1 -0.8278 -2.1266 -0.5968 O.2 1 UNK1 -0.2508 6 C3 -2.9590 -2.7197 0.2143 C.3 1 UNK1 0.0674 7 C4 -2.4570 -4.1424 -0.0403 C.3 1 UNK1 0.1206 8 C5 -3.4804 -5.1322 0.4536 C.2 1 UNK1 0.3212 9 O2 -4.6585 -4.8805 0.3601 O.2 1 UNK1 -0.2496 10 O3 -3.0832 -6.2933 0.9975 O.3 1 UNK1 -0.4641 11 C6 -4.1166 -7.1479 1.5544 C.3 1 UNK1 0.0897 12 C7 -3.4681 -8.3557 2.2338 C.3 1 UNK1 -0.0306 13 S -2.1939 -4.3814 -1.8192 S.3 1 UNK1 -0.0586 14 P -1.1587 -6.2296 -1.9040 P.3 1 UNK1 0.2294 15 S1 -0.6240 -6.5621 -3.6579 S.2 1 UNK1 0.0032 16 O4 0.1374 -6.1630 -0.9513 O.3 1 UNK1 -0.3267 17 C8 1.0368 -5.0526 -0.9373 C.3 1 UNK1 0.0441 18 O5 -2.1307 -7.4125 -1.4058 O.3 1 UNK1 -0.3267 19 C9 -3.1947 -7.9339 -2.2046 C.3 1 UNK1 0.0441 20 H -0.6637 2.5843 -0.4695 H 1 UNK1 0.0262 21 H1 -1.6879 2.0718 0.8501 H 1 UNK1 0.0262 22 H2 -2.3251 2.1380 -0.7755 H 1 UNK1 0.0262 23 H3 -0.1599 0.2654 0.1777 H 1 UNK1 0.0694 24 H4 -0.7970 0.3316 -1.4479 H 1 UNK1 0.0694 25 H5 -3.8341 -2.5396 -0.3744 H 1 UNK1 0.0394 26 H6 -3.1970 -2.6057 1.2513 H 1 UNK1 0.0394 27 H7 -1.5345 -4.2936 0.4802 H 1 UNK1 0.0537 28 H8 -4.7625 -7.4839 0.7703 H 1 UNK1 0.0694 29 H9 -4.6858 -6.5970 2.2737 H 1 UNK1 0.0694 30 H10 -2.8990 -8.9066 1.5144 H 1 UNK1 0.0262 31 H11 -4.2296 -8.9855 2.6442 H 1 UNK1 0.0262 32 H12 -2.8223 -8.0197 3.0179 H 1 UNK1 0.0262 33 H13 1.8173 -5.2347 -0.2284 H 1 UNK1 0.0528 34 H14 0.5047 -4.1661 -0.6620 H 1 UNK1 0.0528 35 H15 1.4618 -4.9256 -1.9110 H 1 UNK1 0.0528 36 H16 -3.6987 -8.7087 -1.6656 H 1 UNK1 0.0528 37 H17 -2.7956 -8.3332 -3.1136 H 1 UNK1 0.0528 38 H18 -3.8865 -7.1501 -2.4328 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 7 13 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 13 14 1 14 14 15 2 15 14 16 1 16 14 18 1 17 16 17 1 18 18 19 1 19 1 20 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 17 33 1 33 17 34 1 34 17 35 1 35 19 36 1 36 19 37 1 37 19 38 1 @MOLECULE FDBD02100 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0349 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0057 3 C2 0.0223 -0.6829 1.1634 C.2 1 UNK1 0.0984 4 O 0.0243 -0.0153 2.3343 O.2 1 UNK1 -0.4336 5 P 0.0491 -0.8994 3.6797 P.3 1 UNK1 0.3603 6 S -1.1758 -2.2955 3.5282 S.2 1 UNK1 0.0363 7 O1 1.5258 -1.5024 3.8985 O.3 1 UNK1 -0.3051 8 C3 1.8047 -2.5662 4.8108 C.3 1 UNK1 0.0464 9 O2 -0.3445 0.0259 4.9371 O.3 1 UNK1 -0.3051 10 C4 -0.7149 -0.5074 6.2101 C.3 1 UNK1 0.0464 11 C5 -0.0000 -0.7052 -1.2277 C.2 1 UNK1 0.0223 12 O3 0.0165 -1.9217 -1.2344 O.3 1 UNK1 -0.8006 13 O4 -0.0203 -0.0244 -2.3925 O.2 1 UNK1 -0.5150 14 C6 -0.0212 -0.7961 -3.5951 C.3 1 UNK1 0.0765 15 H -0.0136 1.8540 1.0210 H 1 UNK1 0.0279 16 H1 -0.9016 1.8502 -0.4838 H 1 UNK1 0.0279 17 H2 0.8455 1.8741 -0.5004 H 1 UNK1 0.0279 18 H3 0.0363 -1.7148 1.1578 H 1 UNK1 0.1031 19 H4 2.8497 -2.7945 4.7837 H 1 UNK1 0.0529 20 H5 1.2429 -3.4327 4.5307 H 1 UNK1 0.0529 21 H6 1.5303 -2.2680 5.8011 H 1 UNK1 0.0529 22 H7 -0.9316 0.2952 6.8837 H 1 UNK1 0.0529 23 H8 0.0917 -1.0924 6.6001 H 1 UNK1 0.0529 24 H9 -1.5821 -1.1244 6.0997 H 1 UNK1 0.0529 25 H10 -0.0381 -0.1398 -4.4400 H 1 UNK1 0.0659 26 H11 -0.8866 -1.4251 -3.6146 H 1 UNK1 0.0659 27 H12 0.8605 -1.4013 -3.6312 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 3 0 3 2 11 2 4 3 4 2 5 4 5 1 6 5 6 2 7 5 7 1 8 5 9 1 9 7 8 1 10 9 10 1 11 11 12 0 12 11 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 14 25 1 25 14 26 1 26 14 27 1 @MOLECULE FDBD02101 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4829 1.4932 0.2413 C.3 1 UNK1 -0.0306 2 C1 0.4362 -0.0359 0.2227 C.3 1 UNK1 0.0897 3 O 0.9840 -0.5217 -1.0312 O.3 1 UNK1 -0.4643 4 C2 1.0157 -1.8519 -1.2077 C.2 1 UNK1 0.3176 5 O1 0.5995 -2.5862 -0.3431 O.2 1 UNK1 -0.2499 6 C3 1.5704 -2.4296 -2.4843 C.3 1 UNK1 0.1020 7 S 1.4761 -4.2400 -2.4198 S.3 1 UNK1 -0.0298 8 P -0.5713 -4.6252 -2.8120 P.3 1 UNK1 0.3912 9 O2 -0.7801 -6.0833 -2.9568 O.2 1 UNK1 -0.2458 10 O3 -1.4646 -4.0739 -1.5912 O.3 1 UNK1 -0.3035 11 C4 -1.4128 -4.6298 -0.2758 C.3 1 UNK1 0.0465 12 O4 -1.0059 -3.8830 -4.1730 O.3 1 UNK1 -0.3035 13 C5 -0.4703 -4.2271 -5.4523 C.3 1 UNK1 0.0465 14 H 0.0792 1.8511 1.1653 H 1 UNK1 0.0262 15 H1 -0.0950 1.8776 -0.5731 H 1 UNK1 0.0262 16 H2 1.4971 1.8203 0.1447 H 1 UNK1 0.0262 17 H3 -0.5780 -0.3630 0.3193 H 1 UNK1 0.0694 18 H4 1.0141 -0.4203 1.0371 H 1 UNK1 0.0694 19 H5 2.5912 -2.1294 -2.5977 H 1 UNK1 0.0496 20 H6 0.9991 -2.0721 -3.3154 H 1 UNK1 0.0496 21 H7 -2.0910 -4.1018 0.3615 H 1 UNK1 0.0529 22 H8 -0.4187 -4.5413 0.1099 H 1 UNK1 0.0529 23 H9 -1.6899 -5.6626 -0.3139 H 1 UNK1 0.0529 24 H10 -0.9069 -3.6007 -6.2019 H 1 UNK1 0.0529 25 H11 -0.6935 -5.2509 -5.6687 H 1 UNK1 0.0529 26 H12 0.5905 -4.0873 -5.4442 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 8 12 1 11 10 11 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 6 19 1 19 6 20 1 20 11 21 1 21 11 22 1 22 11 23 1 23 13 24 1 24 13 25 1 25 13 26 1 @MOLECULE FDBD02102 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3136 1.5428 0.9413 C.3 1 UNK1 -0.0539 2 C1 -0.2814 0.0225 0.7723 C.3 1 UNK1 0.0206 3 S 0.7824 -0.7055 2.0486 S.O 1 UNK1 0.0227 4 O 0.2238 -0.4538 3.3308 O.2 1 UNK1 -0.2572 5 C2 0.6947 -2.4813 1.6889 C.3 1 UNK1 0.0329 6 C3 1.5543 -3.2486 2.6955 C.3 1 UNK1 0.0160 7 S1 1.3483 -5.0314 2.4314 S.3 1 UNK1 -0.0403 8 P 2.5020 -5.3920 0.6898 P.3 1 UNK1 0.3907 9 O1 2.5453 -6.8463 0.4190 O.2 1 UNK1 -0.2458 10 O2 1.8343 -4.6325 -0.5630 O.3 1 UNK1 -0.3035 11 C4 0.5460 -4.9699 -1.0811 C.3 1 UNK1 0.0465 12 O3 3.9988 -4.8431 0.9144 O.3 1 UNK1 -0.3035 13 C5 4.8908 -5.3908 1.8873 C.3 1 UNK1 0.0465 14 H -0.9411 1.9721 0.1884 H 1 UNK1 0.0238 15 H1 0.6778 1.9335 0.8447 H 1 UNK1 0.0238 16 H2 -0.7000 1.7860 1.9090 H 1 UNK1 0.0238 17 H3 0.1050 -0.2207 -0.1954 H 1 UNK1 0.0398 18 H4 -1.2728 -0.3681 0.8690 H 1 UNK1 0.0398 19 H5 1.0572 -2.6630 0.6987 H 1 UNK1 0.0409 20 H6 -0.3207 -2.8105 1.7630 H 1 UNK1 0.0409 21 H7 1.2488 -2.9977 3.6898 H 1 UNK1 0.0391 22 H8 2.5824 -2.9845 2.5610 H 1 UNK1 0.0391 23 H9 0.3162 -4.3320 -1.9089 H 1 UNK1 0.0529 24 H10 -0.1910 -4.8410 -0.3162 H 1 UNK1 0.0529 25 H11 0.5481 -5.9893 -1.4062 H 1 UNK1 0.0529 26 H12 5.8228 -4.8663 1.8519 H 1 UNK1 0.0529 27 H13 5.0562 -6.4267 1.6764 H 1 UNK1 0.0529 28 H14 4.4613 -5.2895 2.8621 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 8 12 1 11 10 11 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 13 26 1 26 13 27 1 27 13 28 1 @MOLECULE FDBD02103 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6115 1.3271 0.1797 C.3 1 UNK1 -0.0539 2 C1 -0.6490 -0.1869 0.3966 C.3 1 UNK1 0.0206 3 S 0.6051 -0.6536 1.6213 S.O 1 UNK1 0.0229 4 O 0.2895 -0.0588 2.8726 O.2 1 UNK1 -0.2572 5 C2 0.4092 -2.4530 1.7406 C.3 1 UNK1 0.0355 6 C3 1.4136 -3.0095 2.7518 C.3 1 UNK1 0.0247 7 C4 1.2484 -4.5272 2.8525 C.3 1 UNK1 -0.0519 8 S1 3.0993 -2.6196 2.2068 S.3 1 UNK1 -0.0371 9 P 4.2689 -3.0660 3.9177 P.3 1 UNK1 0.3910 10 O1 5.6749 -2.6764 3.6695 O.2 1 UNK1 -0.2458 11 O2 3.7012 -2.2494 5.1839 O.3 1 UNK1 -0.3035 12 C5 3.7180 -0.8226 5.2608 C.3 1 UNK1 0.0465 13 O3 4.1951 -4.6455 4.2209 O.3 1 UNK1 -0.3035 14 C6 4.7214 -5.6338 3.3331 C.3 1 UNK1 0.0465 15 H -1.3513 1.6023 -0.5427 H 1 UNK1 0.0238 16 H1 0.3568 1.6128 -0.1748 H 1 UNK1 0.0238 17 H2 -0.8138 1.8251 1.1049 H 1 UNK1 0.0238 18 H3 -0.4467 -0.6849 -0.5286 H 1 UNK1 0.0398 19 H4 -1.6173 -0.4725 0.7511 H 1 UNK1 0.0398 20 H5 0.5856 -2.8953 0.7824 H 1 UNK1 0.0412 21 H6 -0.5851 -2.6830 2.0620 H 1 UNK1 0.0412 22 H7 1.2372 -2.5672 3.7100 H 1 UNK1 0.0424 23 H8 1.4248 -4.9695 1.8943 H 1 UNK1 0.0241 24 H9 0.2541 -4.7572 3.1739 H 1 UNK1 0.0241 25 H10 1.9508 -4.9163 3.5597 H 1 UNK1 0.0241 26 H11 3.2904 -0.5105 6.1907 H 1 UNK1 0.0529 27 H12 3.1486 -0.4151 4.4517 H 1 UNK1 0.0529 28 H13 4.7276 -0.4739 5.1976 H 1 UNK1 0.0529 29 H14 4.5563 -6.6074 3.7450 H 1 UNK1 0.0529 30 H15 5.7716 -5.4744 3.2042 H 1 UNK1 0.0529 31 H16 4.2304 -5.5596 2.3853 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 9 13 1 12 11 12 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 7 25 1 25 12 26 1 26 12 27 1 27 12 28 1 28 14 29 1 29 14 30 1 30 14 31 1 @MOLECULE FDBD02104 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0368 1.6852 -0.8955 C.3 1 UNK1 -0.0411 2 C1 -0.0653 0.1954 -0.5622 C.3 1 UNK1 0.0525 3 O 0.8308 -0.5418 -1.3964 O.3 1 UNK1 -0.3236 4 P 0.8760 -2.1508 -1.4280 P.3 1 UNK1 0.2292 5 S -0.8621 -2.8200 -1.4898 S.2 1 UNK1 0.0032 6 O1 1.6858 -2.6394 -2.7310 O.3 1 UNK1 -0.3236 7 C2 1.6418 -3.9827 -3.2163 C.3 1 UNK1 0.0525 8 C3 2.5200 -4.1035 -4.4633 C.3 1 UNK1 -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK1 -0.0730 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK1 0.0136 11 C5 -0.4925 -3.3977 1.6302 C.3 1 UNK1 0.0328 12 S2 -1.6525 -2.9554 2.9528 S.O 1 UNK1 0.0227 13 O2 -2.1931 -1.6663 2.6972 O.2 1 UNK1 -0.2572 14 C6 -2.9585 -4.2030 2.7841 C.3 1 UNK1 0.0206 15 C7 -4.0327 -3.9638 3.8470 C.3 1 UNK1 -0.0539 16 H -0.6341 2.2372 -0.2709 H 1 UNK1 0.0252 17 H1 -0.2228 1.8397 -1.9220 H 1 UNK1 0.0252 18 H2 1.0387 2.0206 -0.7267 H 1 UNK1 0.0252 19 H3 -1.0672 -0.1400 -0.7310 H 1 UNK1 0.0561 20 H4 0.1943 0.0409 0.4643 H 1 UNK1 0.0561 21 H5 0.6331 -4.2395 -3.4642 H 1 UNK1 0.0561 22 H6 2.0034 -4.6473 -2.4597 H 1 UNK1 0.0561 23 H7 2.1584 -3.4389 -5.2199 H 1 UNK1 0.0252 24 H8 2.4870 -5.1094 -4.8267 H 1 UNK1 0.0252 25 H9 3.5287 -3.8467 -4.2154 H 1 UNK1 0.0252 26 H10 0.3275 -1.4272 1.4801 H 1 UNK1 0.0390 27 H11 1.1860 -2.4752 2.5836 H 1 UNK1 0.0390 28 H12 -0.1334 -4.3931 1.7889 H 1 UNK1 0.0409 29 H13 -0.9919 -3.3451 0.6854 H 1 UNK1 0.0409 30 H14 -2.5388 -5.1786 2.9144 H 1 UNK1 0.0398 31 H15 -3.3973 -4.1306 1.8109 H 1 UNK1 0.0398 32 H16 -3.5939 -4.0362 4.8202 H 1 UNK1 0.0238 33 H17 -4.8030 -4.6997 3.7475 H 1 UNK1 0.0238 34 H18 -4.4524 -2.9882 3.7167 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 15 34 1 @MOLECULE FDBD02105 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1024 1.6075 -0.9687 C.3 1 UNK1 -0.0411 2 C1 -0.1574 0.1222 -0.6056 C.3 1 UNK1 0.0525 3 O 0.7538 -0.6044 -1.4324 O.3 1 UNK1 -0.3236 4 P 0.8453 -2.2118 -1.4346 P.3 1 UNK1 0.2299 5 S -0.8731 -2.9317 -1.4725 S.2 1 UNK1 0.0032 6 O1 1.6610 -2.7012 -2.7335 O.3 1 UNK1 -0.3236 7 C2 1.6529 -4.0541 -3.1935 C.3 1 UNK1 0.0525 8 C3 2.5267 -4.1729 -4.4438 C.3 1 UNK1 -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK1 -0.0631 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK1 0.0483 11 S2 -0.7113 -3.5787 1.6286 S.3 1 UNK1 -0.1498 12 C5 -0.0012 -5.0840 2.3498 C.3 1 UNK1 -0.0084 13 C6 -1.0728 -6.1744 2.4118 C.3 1 UNK1 -0.0562 14 H -0.7847 2.1515 -0.3495 H 1 UNK1 0.0252 15 H1 -0.3743 1.7339 -1.9958 H 1 UNK1 0.0252 16 H2 0.8903 1.9758 -0.8147 H 1 UNK1 0.0252 17 H3 -1.1501 -0.2461 -0.7596 H 1 UNK1 0.0561 18 H4 0.1146 -0.0041 0.4215 H 1 UNK1 0.0561 19 H5 0.6506 -4.3444 -3.4300 H 1 UNK1 0.0561 20 H6 2.0381 -4.6937 -2.4271 H 1 UNK1 0.0561 21 H7 2.1415 -3.5333 -5.2102 H 1 UNK1 0.0252 22 H8 2.5206 -5.1859 -4.7882 H 1 UNK1 0.0252 23 H9 3.5290 -3.8826 -4.2073 H 1 UNK1 0.0252 24 H10 0.3274 -1.4272 1.4801 H 1 UNK1 0.0494 25 H11 1.1860 -2.4751 2.5836 H 1 UNK1 0.0494 26 H12 0.3515 -4.8740 3.3379 H 1 UNK1 0.0374 27 H13 0.8143 -5.4194 1.7438 H 1 UNK1 0.0374 28 H14 -1.8883 -5.8390 3.0179 H 1 UNK1 0.0238 29 H15 -0.6539 -7.0624 2.8372 H 1 UNK1 0.0238 30 H16 -1.4255 -6.3844 1.4237 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 10 24 1 24 10 25 1 25 12 26 1 26 12 27 1 27 13 28 1 28 13 29 1 29 13 30 1 @MOLECULE FDBD02106 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0539 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3107 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3150 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0229 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3107 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0539 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0411 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.2356 10 P1 0.6872 -1.8502 4.4252 P.3 1 UNK1 0.3150 11 S1 -0.9443 -2.7355 4.5914 S.2 1 UNK1 0.0229 12 O3 1.6673 -2.3027 5.6196 O.3 1 UNK1 -0.3107 13 C4 1.2424 -2.4000 6.9805 C.3 1 UNK1 0.0539 14 C5 2.4165 -2.8543 7.8501 C.3 1 UNK1 -0.0411 15 O4 0.4454 -0.2604 4.5025 O.3 1 UNK1 -0.3107 16 C6 -0.6030 0.4028 3.7932 C.3 1 UNK1 0.0539 17 C7 -0.5482 1.9032 4.0875 C.3 1 UNK1 -0.0411 18 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 19 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 20 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 21 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 22 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 24 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 25 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 26 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 27 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 28 H10 0.4466 -3.1113 7.0557 H 1 UNK1 0.0562 29 H11 0.8989 -1.4438 7.3162 H 1 UNK1 0.0562 30 H12 2.7599 -3.8105 7.5144 H 1 UNK1 0.0252 31 H13 2.0984 -2.9272 8.8691 H 1 UNK1 0.0252 32 H14 3.2123 -2.1429 7.7749 H 1 UNK1 0.0252 33 H15 -1.5485 0.0121 4.1068 H 1 UNK1 0.0562 34 H16 -0.4809 0.2407 2.7426 H 1 UNK1 0.0562 35 H17 -0.6703 2.0653 5.1381 H 1 UNK1 0.0252 36 H18 -1.3332 2.3997 3.5564 H 1 UNK1 0.0252 37 H19 0.3973 2.2939 3.7739 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 15 1 13 12 13 1 14 13 14 1 15 15 16 1 16 16 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 8 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 14 32 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 @MOLECULE FDBD02107 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1024 1.6075 -0.9686 C.3 1 UNK1 -0.0411 2 C1 -0.1574 0.1223 -0.6055 C.3 1 UNK1 0.0525 3 O 0.7539 -0.6043 -1.4324 O.3 1 UNK1 -0.3236 4 P 0.8454 -2.2117 -1.4345 P.3 1 UNK1 0.2299 5 S -0.8731 -2.9316 -1.4725 S.2 1 UNK1 0.0032 6 O1 1.6611 -2.7011 -2.7335 O.3 1 UNK1 -0.3236 7 C2 1.6529 -4.0539 -3.1936 C.3 1 UNK1 0.0525 8 C3 2.5268 -4.1727 -4.4439 C.3 1 UNK1 -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK1 -0.0631 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK1 0.0488 11 S2 -0.7113 -3.5787 1.6286 S.3 1 UNK1 -0.1436 12 C5 -0.0012 -5.0840 2.3498 C.3 1 UNK1 0.0090 13 C6 0.5032 -4.7837 3.7627 C.3 1 UNK1 -0.0509 14 C7 -1.0728 -6.1744 2.4118 C.3 1 UNK1 -0.0509 15 C8 1.1649 -5.5637 1.4832 C.3 1 UNK1 -0.0509 16 H -0.7847 2.1515 -0.3495 H 1 UNK1 0.0252 17 H1 -0.3743 1.7339 -1.9957 H 1 UNK1 0.0252 18 H2 0.8903 1.9758 -0.8146 H 1 UNK1 0.0252 19 H3 -1.1501 -0.2460 -0.7595 H 1 UNK1 0.0561 20 H4 0.1145 -0.0041 0.4216 H 1 UNK1 0.0561 21 H5 0.6505 -4.3441 -3.4302 H 1 UNK1 0.0561 22 H6 2.0380 -4.6936 -2.4272 H 1 UNK1 0.0561 23 H7 2.1417 -3.5330 -5.2103 H 1 UNK1 0.0252 24 H8 2.5207 -5.1857 -4.7884 H 1 UNK1 0.0252 25 H9 3.5292 -3.8825 -4.2073 H 1 UNK1 0.0252 26 H10 0.3274 -1.4272 1.4801 H 1 UNK1 0.0494 27 H11 1.1860 -2.4751 2.5836 H 1 UNK1 0.0494 28 H12 -0.3123 -4.4482 4.3688 H 1 UNK1 0.0243 29 H13 1.2526 -4.0212 3.7193 H 1 UNK1 0.0243 30 H14 0.9221 -5.6717 4.1881 H 1 UNK1 0.0243 31 H15 -1.8883 -5.8390 3.0178 H 1 UNK1 0.0243 32 H16 -0.6539 -7.0624 2.8372 H 1 UNK1 0.0243 33 H17 -1.4255 -6.3844 1.4237 H 1 UNK1 0.0243 34 H18 1.9143 -4.8012 1.4398 H 1 UNK1 0.0243 35 H19 0.8121 -5.7737 0.4951 H 1 UNK1 0.0243 36 H20 1.5838 -6.4517 1.9086 H 1 UNK1 0.0243 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 10 26 1 26 10 27 1 27 13 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 @MOLECULE FDBD02108 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5911 1.5375 -0.6925 C.3 1 UNK1 -0.0562 2 C1 -0.4553 0.0155 -0.6144 C.3 1 UNK1 -0.0091 3 S -2.0901 -0.7246 -0.3497 S.3 1 UNK1 -0.1602 4 C2 -1.7283 -2.5010 -0.2857 C.3 1 UNK1 0.0031 5 C3 -3.0273 -3.2784 -0.0634 C.3 1 UNK1 0.0112 6 S1 -2.6887 -5.0585 -0.1480 S.3 1 UNK1 -0.0731 7 P -1.7589 -5.4562 1.7153 P.3 1 UNK1 0.2287 8 S2 -1.4748 -7.2898 1.8889 S.2 1 UNK1 0.0032 9 O -0.3473 -4.6853 1.7861 O.3 1 UNK1 -0.3267 10 C4 0.8139 -5.1209 1.0762 C.3 1 UNK1 0.0441 11 O1 -2.7100 -4.9451 2.9096 O.3 1 UNK1 -0.3267 12 C5 -4.1156 -5.1996 2.9483 C.3 1 UNK1 0.0441 13 H 0.3732 1.9741 -0.8486 H 1 UNK1 0.0238 14 H1 -1.0055 1.9060 0.2226 H 1 UNK1 0.0238 15 H2 -1.2360 1.7968 -1.5060 H 1 UNK1 0.0238 16 H3 0.1896 -0.2438 0.1991 H 1 UNK1 0.0374 17 H4 -0.0409 -0.3530 -1.5295 H 1 UNK1 0.0374 18 H5 -1.0522 -2.6985 0.5197 H 1 UNK1 0.0384 19 H6 -1.2826 -2.8077 -1.2089 H 1 UNK1 0.0384 20 H7 -3.7354 -3.0137 -0.8206 H 1 UNK1 0.0389 21 H8 -3.4273 -3.0368 0.8992 H 1 UNK1 0.0389 22 H9 1.6260 -4.4539 1.2774 H 1 UNK1 0.0528 23 H10 0.6087 -5.1265 0.0261 H 1 UNK1 0.0528 24 H11 1.0764 -6.1085 1.3936 H 1 UNK1 0.0528 25 H12 -4.5326 -4.7646 3.8325 H 1 UNK1 0.0528 26 H13 -4.2868 -6.2558 2.9556 H 1 UNK1 0.0528 27 H14 -4.5799 -4.7690 2.0858 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 11 1 10 9 10 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 12 25 1 25 12 26 1 26 12 27 1 @MOLECULE FDBD02109 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4193 -0.5169 -1.2495 C.3 1 UNK1 0.0365 2 O -0.3713 -1.8836 -0.8350 O.3 1 UNK1 -0.3812 3 C1 -1.6405 -2.4218 -0.4587 C.3 1 UNK1 0.0669 4 C2 -1.4700 -3.8822 -0.0355 C.3 1 UNK1 0.0664 5 N -0.6578 -3.9461 1.1821 N.2 1 UNK1 -0.2518 6 C3 -1.1609 -4.4266 2.2688 C.2 1 UNK1 0.1931 7 C4 -0.2920 -4.6048 3.4871 C.3 1 UNK1 0.0777 8 S 1.3535 -3.9138 3.1624 S.3 1 UNK1 -0.0645 9 P 2.4442 -4.4415 4.9021 P.3 1 UNK1 0.2291 10 S1 2.3017 -6.2769 5.1916 S.2 1 UNK1 0.0032 11 O1 3.9928 -4.0480 4.7046 O.3 1 UNK1 -0.3267 12 C5 4.8864 -4.7957 3.8773 C.3 1 UNK1 0.0441 13 O2 1.8469 -3.6501 6.1706 O.3 1 UNK1 -0.3267 14 C6 0.4463 -3.5476 6.4350 C.3 1 UNK1 0.0441 15 O3 -2.4650 -4.7695 2.3144 O.2 1 UNK1 -0.4951 16 H 0.5646 -0.1895 -1.5135 H 1 UNK1 0.0523 17 H1 -0.7928 0.0859 -0.4483 H 1 UNK1 0.0523 18 H2 -1.0656 -0.4238 -2.0972 H 1 UNK1 0.0523 19 H3 -2.3117 -2.3675 -1.2903 H 1 UNK1 0.0578 20 H4 -2.0389 -1.8578 0.3587 H 1 UNK1 0.0578 21 H5 -0.9831 -4.4258 -0.8180 H 1 UNK1 0.0532 22 H6 -2.4309 -4.3133 0.1537 H 1 UNK1 0.0532 23 H7 -0.2031 -5.6470 3.7124 H 1 UNK1 0.0477 24 H8 -0.7346 -4.0967 4.3183 H 1 UNK1 0.0477 25 H9 5.8568 -4.3455 3.9025 H 1 UNK1 0.0528 26 H10 4.5215 -4.8005 2.8715 H 1 UNK1 0.0528 27 H11 4.9500 -5.8009 4.2384 H 1 UNK1 0.0528 28 H12 0.2926 -2.9777 7.3275 H 1 UNK1 0.0528 29 H13 0.0347 -4.5271 6.5619 H 1 UNK1 0.0528 30 H14 -0.0371 -3.0612 5.6136 H 1 UNK1 0.0528 31 H15 -3.0053 -4.6587 1.5569 H 1 UNK1 0.2934 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 6 15 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 9 13 1 13 11 12 1 14 13 14 1 15 1 16 1 16 1 17 1 17 1 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 7 23 1 23 7 24 1 24 12 25 1 25 12 26 1 26 12 27 1 27 14 28 1 28 14 29 1 29 14 30 1 30 15 31 1 @MOLECULE FDBD02110 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4341 0.2806 0.4499 C.3 1 UNK1 -0.0410 2 C1 -0.1175 -1.2005 0.2329 C.3 1 UNK1 0.0549 3 O 0.5021 -1.3733 -1.0431 O.3 1 UNK1 -0.3005 4 P 0.9716 -2.8079 -1.6029 P.3 1 UNK1 0.3917 5 O1 -0.1739 -3.7448 -1.5815 O.2 1 UNK1 -0.2458 6 O2 1.5045 -2.6463 -3.1136 O.3 1 UNK1 -0.3005 7 C2 1.8801 -3.7578 -3.9294 C.3 1 UNK1 0.0549 8 C3 2.1895 -3.2692 -5.3459 C.3 1 UNK1 -0.0410 9 S 2.5290 -3.5678 -0.3816 S.3 1 UNK1 -0.0318 10 C4 2.7909 -5.2357 -1.0450 C.3 1 UNK1 0.0811 11 C5 3.7932 -5.9654 -0.1883 C.2 1 UNK1 0.2246 12 O3 4.3524 -5.3853 0.7182 O.2 1 UNK1 -0.2749 13 N 4.0682 -7.2626 -0.4295 N.am 1 UNK1 -0.2971 14 C6 4.9569 -8.0025 0.4700 C.3 1 UNK1 0.1156 15 C7 6.3407 -7.3498 0.4702 C.3 1 UNK1 -0.0306 16 C8 4.3819 -7.9795 1.8876 C.3 1 UNK1 -0.0306 17 C9 5.0716 -9.3959 0.0095 C.1 1 UNK1 0.0878 18 N1 5.1602 -10.4713 -0.3458 N.1 1 UNK1 -0.1943 19 H 0.4893 0.8587 0.4130 H 1 UNK1 0.0252 20 H1 -1.1104 0.6259 -0.3321 H 1 UNK1 0.0252 21 H2 -0.9066 0.4123 1.4232 H 1 UNK1 0.0252 22 H3 0.5588 -1.5458 1.0149 H 1 UNK1 0.0562 23 H4 -1.0408 -1.7786 0.2698 H 1 UNK1 0.0562 24 H5 2.7649 -4.2351 -3.5083 H 1 UNK1 0.0562 25 H6 1.0612 -4.4764 -3.9638 H 1 UNK1 0.0562 26 H7 2.3899 -4.1254 -5.9900 H 1 UNK1 0.0252 27 H8 1.3350 -2.7148 -5.7338 H 1 UNK1 0.0252 28 H9 3.0642 -2.6192 -5.3230 H 1 UNK1 0.0252 29 H10 1.8465 -5.7800 -1.0429 H 1 UNK1 0.0476 30 H11 3.1677 -5.1658 -2.0655 H 1 UNK1 0.0476 31 H12 3.6776 -7.7063 -1.1986 H 1 UNK1 0.1502 32 H13 6.2481 -6.3017 0.7548 H 1 UNK1 0.0260 33 H14 6.9849 -7.8643 1.1832 H 1 UNK1 0.0260 34 H15 6.7750 -7.4185 -0.5272 H 1 UNK1 0.0260 35 H16 3.3961 -8.4444 1.8875 H 1 UNK1 0.0260 36 H17 5.0432 -8.5300 2.5568 H 1 UNK1 0.0260 37 H18 4.2970 -6.9477 2.2286 H 1 UNK1 0.0260 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 9 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 12 2 24 11 13 am 25 13 14 1 26 13 31 1 27 14 15 1 28 14 16 1 29 14 17 1 30 15 32 1 31 15 33 1 32 15 34 1 33 16 35 1 34 16 36 1 35 16 37 1 36 17 18 3 @MOLECULE FDBD02111 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2081 2.3324 -1.1277 C.3 1 UNK1 0.0001 2 N 0.1908 0.9242 -0.7242 N.am 1 UNK1 -0.3177 3 C1 0.6964 -0.0181 -1.5444 C.2 1 UNK1 0.2231 4 O 1.1659 0.2997 -2.6166 O.2 1 UNK1 -0.2749 5 C2 0.6786 -1.4667 -1.1293 C.3 1 UNK1 0.0787 6 S 1.4241 -2.4796 -2.4366 S.3 1 UNK1 -0.0646 7 P 3.5025 -2.1787 -2.1462 P.3 1 UNK1 0.2291 8 S1 3.8648 -0.3514 -2.0976 S.2 1 UNK1 0.0032 9 O1 3.9530 -2.8523 -0.7550 O.3 1 UNK1 -0.3267 10 C3 3.2087 -2.7086 0.4564 C.3 1 UNK1 0.0441 11 O2 4.3173 -2.8553 -3.3588 O.3 1 UNK1 -0.3267 12 C4 4.3835 -2.2834 -4.6667 C.3 1 UNK1 0.0441 13 H 1.2377 2.6508 -1.2915 H 1 UNK1 0.0426 14 H1 -0.3605 2.4532 -2.0498 H 1 UNK1 0.0426 15 H2 -0.2398 2.9410 -0.3422 H 1 UNK1 0.0426 16 H3 -0.1847 0.6700 0.1333 H 1 UNK1 0.1484 17 H4 1.2472 -1.5875 -0.2073 H 1 UNK1 0.0476 18 H5 -0.3510 -1.7851 -0.9656 H 1 UNK1 0.0476 19 H6 3.7732 -3.1401 1.2830 H 1 UNK1 0.0528 20 H7 3.0315 -1.6507 0.6505 H 1 UNK1 0.0528 21 H8 2.2538 -3.2252 0.3596 H 1 UNK1 0.0528 22 H9 3.3778 -2.2015 -5.0788 H 1 UNK1 0.0528 23 H10 4.8338 -1.2925 -4.6076 H 1 UNK1 0.0528 24 H11 4.9896 -2.9200 -5.3113 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 am 6 2 16 1 7 3 4 2 8 3 5 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 7 8 2 14 7 9 1 15 7 11 1 16 9 10 1 17 10 19 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 22 1 22 12 23 1 23 12 24 1 @MOLECULE FDBD02112 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6340 1.5796 -0.1376 C.3 1 UNK1 -0.0495 2 C1 -0.5078 0.0702 -0.3537 C.3 1 UNK1 0.0088 3 N -1.8120 -0.5638 -0.1453 N.am 1 UNK1 -0.3149 4 C2 -1.9424 -1.8981 -0.2829 C.2 1 UNK1 0.2234 5 O -0.9800 -2.5741 -0.5793 O.2 1 UNK1 -0.2749 6 C3 -3.2840 -2.5502 -0.0685 C.3 1 UNK1 0.0787 7 S -3.0979 -4.3533 -0.1379 S.3 1 UNK1 -0.0646 8 P -2.2042 -4.8127 1.7288 P.3 1 UNK1 0.2291 9 S1 -2.1086 -6.6625 1.9334 S.2 1 UNK1 0.0032 10 O1 -0.7205 -4.1896 1.7814 O.3 1 UNK1 -0.3267 11 C4 0.3861 -4.7540 1.0752 C.3 1 UNK1 0.0441 12 O2 -3.0916 -4.1864 2.9173 O.3 1 UNK1 -0.3267 13 C5 -4.5169 -4.2809 2.9571 C.3 1 UNK1 0.0441 14 H 0.3363 2.0512 -0.2927 H 1 UNK1 0.0245 15 H1 -1.3543 1.9890 -0.8459 H 1 UNK1 0.0245 16 H2 -0.9740 1.7738 0.8796 H 1 UNK1 0.0245 17 H3 -0.1678 -0.1241 -1.3709 H 1 UNK1 0.0459 18 H4 0.2125 -0.3393 0.3546 H 1 UNK1 0.0459 19 H5 -2.5817 -0.0231 0.0918 H 1 UNK1 0.1487 20 H6 -3.6759 -2.2627 0.9071 H 1 UNK1 0.0476 21 H7 -3.9742 -2.2259 -0.8473 H 1 UNK1 0.0476 22 H8 1.2798 -4.1597 1.2654 H 1 UNK1 0.0528 23 H9 0.5506 -5.7766 1.4150 H 1 UNK1 0.0528 24 H10 0.1720 -4.7564 0.0064 H 1 UNK1 0.0528 25 H11 -4.9340 -3.8710 2.0372 H 1 UNK1 0.0528 26 H12 -4.8092 -5.3265 3.0543 H 1 UNK1 0.0528 27 H13 -4.8947 -3.7172 3.8101 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 am 9 3 19 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 8 1 16 8 9 2 17 8 10 1 18 8 12 1 19 10 11 1 20 11 22 1 21 11 23 1 22 11 24 1 23 12 13 1 24 13 25 1 25 13 26 1 26 13 27 1 @MOLECULE FDBD02113 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0504 0.3003 0.8195 C.3 1 UNK1 0.0106 2 N 0.2054 -1.1020 0.4246 N.am 1 UNK1 -0.2472 3 C1 0.3840 -2.0510 1.3647 C.2 1 UNK1 0.2085 4 O 0.4165 -1.7444 2.5371 O.2 1 UNK1 -0.2789 5 C2 0.1693 -1.4429 -0.8789 C.2 1 UNK1 0.2317 6 O1 0.2976 -2.6032 -1.2057 O.2 1 UNK1 -0.2743 7 C3 -0.0305 -0.3817 -1.9301 C.3 1 UNK1 0.0793 8 S -0.0326 -1.1508 -3.5729 S.3 1 UNK1 -0.0646 9 P -1.9779 -1.9826 -3.7076 P.3 1 UNK1 0.2291 10 S1 -2.3054 -3.0424 -2.2102 S.2 1 UNK1 0.0032 11 O2 -3.0651 -0.7970 -3.7741 O.3 1 UNK1 -0.3267 12 C4 -3.0216 0.3477 -2.9198 C.3 1 UNK1 0.0441 13 O3 -2.0852 -2.8843 -5.0371 O.3 1 UNK1 -0.3267 14 C5 -1.4883 -4.1777 -5.1505 C.3 1 UNK1 0.0441 15 H 0.1055 0.3789 1.8852 H 1 UNK1 0.0433 16 H1 -0.8988 0.6626 0.4837 H 1 UNK1 0.0433 17 H2 0.8313 0.8836 0.3780 H 1 UNK1 0.0433 18 H3 0.4931 -3.0388 1.0865 H 1 UNK1 0.1257 19 H4 0.7642 0.3324 -1.8716 H 1 UNK1 0.0476 20 H5 -0.9658 0.1114 -1.7659 H 1 UNK1 0.0476 21 H6 -3.8430 0.9944 -3.1479 H 1 UNK1 0.0528 22 H7 -2.1016 0.8721 -3.0728 H 1 UNK1 0.0528 23 H8 -3.0877 0.0337 -1.8991 H 1 UNK1 0.0528 24 H9 -1.6931 -4.5813 -6.1201 H 1 UNK1 0.0528 25 H10 -1.8947 -4.8250 -4.4016 H 1 UNK1 0.0528 26 H11 -0.4302 -4.0953 -5.0147 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 am 3 2 5 am 4 3 4 2 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 9 13 1 12 11 12 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 7 19 1 19 7 20 1 20 12 21 1 21 12 22 1 22 12 23 1 23 14 24 1 24 14 25 1 25 14 26 1 @MOLECULE FDBD02114 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0075 0.3449 -0.6186 C.3 1 UNK1 -0.0305 2 C1 1.6240 -1.1362 -0.6095 C.3 1 UNK1 0.0913 3 O 0.1906 -1.2638 -0.4158 O.3 1 UNK1 -0.4503 4 C2 -0.3129 -2.5115 -0.3832 C.2 1 UNK1 0.4090 5 O1 0.4248 -3.4677 -0.5130 O.2 1 UNK1 -0.2258 6 N -1.6356 -2.7001 -0.2066 N.am 1 UNK1 -0.2099 7 C3 -2.5254 -1.5468 -0.0500 C.3 1 UNK1 0.0141 8 C4 -2.1398 -3.9495 -0.1740 C.2 1 UNK1 0.2344 9 O2 -1.4035 -4.9039 -0.3035 O.2 1 UNK1 -0.2742 10 C5 -3.6189 -4.1603 0.0235 C.3 1 UNK1 0.0794 11 S -3.9820 -5.9376 0.0211 S.3 1 UNK1 -0.0645 12 P -3.3919 -6.5475 1.9639 P.3 1 UNK1 0.2296 13 S1 -1.6487 -5.9761 2.2916 S.2 1 UNK1 0.0032 14 O3 -4.3832 -5.8990 3.0542 O.3 1 UNK1 -0.3236 15 C6 -4.7963 -4.5316 3.0145 C.3 1 UNK1 0.0525 16 C7 -5.5926 -4.2024 4.2788 C.3 1 UNK1 -0.0411 17 O4 -3.4586 -8.1529 2.0657 O.3 1 UNK1 -0.3236 18 C8 -2.4873 -9.0119 1.4650 C.3 1 UNK1 0.0525 19 C9 -2.8485 -10.4704 1.7533 C.3 1 UNK1 -0.0411 20 H 3.0638 0.4390 -0.7613 H 1 UNK1 0.0262 21 H1 1.7327 0.7902 0.3147 H 1 UNK1 0.0262 22 H2 1.4943 0.8413 -1.4155 H 1 UNK1 0.0262 23 H3 2.1372 -1.6326 0.1874 H 1 UNK1 0.0695 24 H4 1.8989 -1.5816 -1.5428 H 1 UNK1 0.0695 25 H5 -1.9525 -0.6446 -0.1023 H 1 UNK1 0.0434 26 H6 -3.0176 -1.6023 0.8984 H 1 UNK1 0.0434 27 H7 -3.2560 -1.5512 -0.8318 H 1 UNK1 0.0434 28 H8 -4.1560 -3.6855 -0.7708 H 1 UNK1 0.0476 29 H9 -3.9177 -3.7365 0.9594 H 1 UNK1 0.0476 30 H10 -5.4108 -4.3695 2.1537 H 1 UNK1 0.0561 31 H11 -3.9342 -3.9000 2.9614 H 1 UNK1 0.0561 32 H12 -6.4547 -4.8340 4.3319 H 1 UNK1 0.0252 33 H13 -5.9019 -3.1785 4.2490 H 1 UNK1 0.0252 34 H14 -4.9781 -4.3645 5.1396 H 1 UNK1 0.0252 35 H15 -1.5211 -8.7968 1.8712 H 1 UNK1 0.0561 36 H16 -2.4737 -8.8502 0.4074 H 1 UNK1 0.0561 37 H17 -2.8621 -10.6321 2.8109 H 1 UNK1 0.0252 38 H18 -2.1212 -11.1136 1.3035 H 1 UNK1 0.0252 39 H19 -3.8147 -10.6856 1.3471 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 6 8 am 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 12 17 1 15 14 15 1 16 15 16 1 17 17 18 1 18 18 19 1 19 1 20 1 20 1 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 7 25 1 25 7 26 1 26 7 27 1 27 10 28 1 28 10 29 1 29 15 30 1 30 15 31 1 31 16 32 1 32 16 33 1 33 16 34 1 34 18 35 1 35 18 36 1 36 19 37 1 37 19 38 1 38 19 39 1 @MOLECULE FDBD02115 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0942 -7.2363 -0.1170 C.3 1 UNK1 0.0001 2 N 1.1508 -6.5332 -1.4010 N.am 1 UNK1 -0.3177 3 C1 1.2402 -5.1887 -1.4297 C.2 1 UNK1 0.2232 4 O 1.2736 -4.5609 -0.3926 O.2 1 UNK1 -0.2749 5 C2 1.2985 -4.4655 -2.7505 C.3 1 UNK1 0.0811 6 S 1.4146 -2.6791 -2.4572 S.3 1 UNK1 -0.0318 7 P 3.4459 -2.4167 -1.9102 P.3 1 UNK1 0.3912 8 O1 3.7450 -0.9712 -1.8026 O.2 1 UNK1 -0.2458 9 O2 3.7157 -3.1277 -0.4911 O.3 1 UNK1 -0.3035 10 C3 3.1297 -2.6739 0.7307 C.3 1 UNK1 0.0465 11 O3 4.3933 -3.0788 -3.0309 O.3 1 UNK1 -0.3035 12 C4 4.4649 -2.5957 -4.3739 C.3 1 UNK1 0.0465 13 H 1.9960 -7.0200 0.4558 H 1 UNK1 0.0426 14 H1 0.2199 -6.9023 0.4419 H 1 UNK1 0.0426 15 H2 1.0244 -8.3097 -0.2933 H 1 UNK1 0.0426 16 H3 1.1241 -7.0353 -2.2305 H 1 UNK1 0.1484 17 H4 2.1727 -4.7995 -3.3094 H 1 UNK1 0.0476 18 H5 0.3967 -4.6818 -3.3233 H 1 UNK1 0.0476 19 H6 3.3732 -1.6222 0.8818 H 1 UNK1 0.0529 20 H7 2.0474 -2.7927 0.6806 H 1 UNK1 0.0529 21 H8 3.5216 -3.2606 1.5615 H 1 UNK1 0.0529 22 H9 3.4794 -2.6579 -4.8354 H 1 UNK1 0.0529 23 H10 4.7992 -1.5582 -4.3694 H 1 UNK1 0.0529 24 H11 5.1707 -3.2024 -4.9411 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 am 6 2 16 1 7 3 4 2 8 3 5 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 7 8 2 14 7 9 1 15 7 11 1 16 9 10 1 17 10 19 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 22 1 22 12 23 1 23 12 24 1 @MOLECULE FDBD02116 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8146 1.6678 0.4205 C.3 1 UNK1 -0.0411 2 C1 -0.4451 0.1852 0.3414 C.3 1 UNK1 0.0525 3 O -1.6002 -0.5750 -0.0192 O.3 1 UNK1 -0.3236 4 P -1.6203 -2.1848 -0.0363 P.3 1 UNK1 0.2296 5 S -0.7979 -2.8327 1.5053 S.2 1 UNK1 0.0032 6 O1 -3.1440 -2.7020 -0.0895 O.3 1 UNK1 -0.3236 7 C2 -3.5183 -4.0513 0.1952 C.3 1 UNK1 0.0525 8 C3 -5.0344 -4.2009 0.0533 C.3 1 UNK1 -0.0411 9 S1 -0.5758 -2.8864 -1.7425 S.3 1 UNK1 -0.0646 10 C4 1.1379 -2.3998 -1.4006 C.3 1 UNK1 0.0787 11 C5 1.7350 -3.3420 -0.3873 C.2 1 UNK1 0.2236 12 O2 1.0699 -4.2521 0.0602 O.2 1 UNK1 -0.2749 13 N 3.0080 -3.1732 0.0217 N.am 1 UNK1 -0.3123 14 C6 3.5885 -4.0891 1.0068 C.3 1 UNK1 0.0175 15 C7 4.1367 -5.3259 0.2923 C.3 1 UNK1 -0.0469 16 C8 4.7246 -3.3845 1.7509 C.3 1 UNK1 -0.0469 17 H 0.0664 2.2476 0.6955 H 1 UNK1 0.0252 18 H1 -1.1819 2.0030 -0.5495 H 1 UNK1 0.0252 19 H2 -1.5916 1.8090 1.1718 H 1 UNK1 0.0252 20 H3 0.3318 0.0439 -0.4100 H 1 UNK1 0.0561 21 H4 -0.0778 -0.1500 1.3113 H 1 UNK1 0.0561 22 H5 -3.0200 -4.7220 -0.5047 H 1 UNK1 0.0561 23 H6 -3.2221 -4.3034 1.2135 H 1 UNK1 0.0561 24 H7 -5.5327 -3.5301 0.7532 H 1 UNK1 0.0252 25 H8 -5.3306 -3.9488 -0.9650 H 1 UNK1 0.0252 26 H9 -5.3199 -5.2301 0.2705 H 1 UNK1 0.0252 27 H10 1.7183 -2.4420 -2.3223 H 1 UNK1 0.0476 28 H11 1.1553 -1.3837 -1.0065 H 1 UNK1 0.0476 29 H12 3.5400 -2.4452 -0.3362 H 1 UNK1 0.1490 30 H13 2.8204 -4.3913 1.7187 H 1 UNK1 0.0493 31 H14 4.9048 -5.0236 -0.4196 H 1 UNK1 0.0247 32 H15 4.5686 -6.0073 1.0252 H 1 UNK1 0.0247 33 H16 3.3273 -5.8279 -0.2379 H 1 UNK1 0.0247 34 H17 4.3340 -2.5033 2.2600 H 1 UNK1 0.0247 35 H18 5.1565 -4.0659 2.4839 H 1 UNK1 0.0247 36 H19 5.4927 -3.0822 1.0390 H 1 UNK1 0.0247 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 9 1 12 6 7 1 13 7 8 1 14 7 22 1 15 7 23 1 16 8 24 1 17 8 25 1 18 8 26 1 19 9 10 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 2 24 11 13 am 25 13 14 1 26 13 29 1 27 14 15 1 28 14 16 1 29 14 30 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 @MOLECULE FDBD02117 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8137 2.0310 0.0025 C.3 1 UNK1 0.0384 2 O 0.6268 0.6354 0.2461 O.3 1 UNK1 -0.3648 3 C1 1.0545 -0.2045 -0.8281 C.3 1 UNK1 0.1128 4 N 2.5092 -0.3682 -0.7705 N.am 1 UNK1 -0.2919 5 C2 3.0428 -1.4379 -0.1480 C.2 1 UNK1 0.2250 6 O1 2.3187 -2.2650 0.3644 O.2 1 UNK1 -0.2748 7 C3 4.5392 -1.6064 -0.0888 C.3 1 UNK1 0.0787 8 S 4.9378 -3.2194 0.6392 S.3 1 UNK1 -0.0646 9 P 4.5143 -4.5719 -0.9374 P.3 1 UNK1 0.2291 10 S1 5.0515 -6.2872 -0.4455 S.2 1 UNK1 0.0032 11 O2 2.9322 -4.5699 -1.2358 O.3 1 UNK1 -0.3267 12 C4 1.9790 -5.2108 -0.3856 C.3 1 UNK1 0.0441 13 O3 5.3107 -4.1192 -2.2614 O.3 1 UNK1 -0.3267 14 C5 6.6805 -3.7126 -2.2448 C.3 1 UNK1 0.0441 15 H 1.8723 2.2327 -0.1616 H 1 UNK1 0.0524 16 H1 0.2467 2.3248 -0.8809 H 1 UNK1 0.0524 17 H2 0.4647 2.6002 0.8641 H 1 UNK1 0.0524 18 H3 0.5754 -1.1795 -0.7398 H 1 UNK1 0.0769 19 H4 0.7776 0.2518 -1.7785 H 1 UNK1 0.0769 20 H5 3.0883 0.2933 -1.1804 H 1 UNK1 0.1509 21 H6 4.9513 -1.5507 -1.0964 H 1 UNK1 0.0476 22 H7 4.9700 -0.8147 0.5242 H 1 UNK1 0.0476 23 H8 2.2035 -6.2757 -0.3259 H 1 UNK1 0.0528 24 H9 2.0287 -4.7725 0.6111 H 1 UNK1 0.0528 25 H10 0.9777 -5.0729 -0.7936 H 1 UNK1 0.0528 26 H11 7.3056 -4.5538 -1.9451 H 1 UNK1 0.0528 27 H12 6.9727 -3.3795 -3.2406 H 1 UNK1 0.0528 28 H13 6.8081 -2.8944 -1.5360 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 1 7 3 18 1 8 3 19 1 9 4 5 am 10 4 20 1 11 5 6 2 12 5 7 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 9 10 2 18 9 11 1 19 9 13 1 20 11 12 1 21 12 23 1 22 12 24 1 23 12 25 1 24 13 14 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD02118 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1113 2.1448 -0.3024 C.3 1 UNK1 -0.0449 2 C1 0.0111 0.6195 -0.2378 C.3 1 UNK1 0.0786 3 C2 -1.4382 0.2089 -0.2825 C.2 1 UNK1 0.2255 4 O -1.9269 -0.1783 -1.3228 O.2 1 UNK1 -0.2746 5 N -2.1912 0.2720 0.8334 N.am 1 UNK1 -0.3175 6 C3 -3.6002 -0.1271 0.7899 C.3 1 UNK1 0.0001 7 S 0.8886 -0.1046 -1.6507 S.3 1 UNK1 -0.1475 8 C4 2.6137 0.3651 -1.3439 C.3 1 UNK1 0.0039 9 C5 3.4981 -0.1800 -2.4671 C.3 1 UNK1 0.0137 10 S1 5.2232 0.2897 -2.1604 S.3 1 UNK1 -0.0403 11 P 5.8142 -1.0440 -0.6220 P.3 1 UNK1 0.3907 12 O1 7.2596 -0.8759 -0.3518 O.2 1 UNK1 -0.2458 13 O2 4.9774 -0.7246 0.7159 O.3 1 UNK1 -0.3035 14 C6 5.0981 0.5046 1.4345 C.3 1 UNK1 0.0465 15 O3 5.5275 -2.5589 -1.0856 O.3 1 UNK1 -0.3035 16 C7 6.2025 -3.1781 -2.1824 C.3 1 UNK1 0.0465 17 H 1.1596 2.4418 -0.2701 H 1 UNK1 0.0245 18 H1 -0.3383 2.4995 -1.2299 H 1 UNK1 0.0245 19 H2 -0.4160 2.5799 0.5466 H 1 UNK1 0.0245 20 H3 0.4607 0.2648 0.6897 H 1 UNK1 0.0504 21 H4 -1.8004 0.5817 1.6654 H 1 UNK1 0.1484 22 H5 -4.1338 0.5007 0.0763 H 1 UNK1 0.0426 23 H6 -3.6730 -1.1701 0.4818 H 1 UNK1 0.0426 24 H7 -4.0420 -0.0089 1.7793 H 1 UNK1 0.0426 25 H8 2.6944 1.4517 -1.3128 H 1 UNK1 0.0385 26 H9 2.9395 -0.0509 -0.3906 H 1 UNK1 0.0385 27 H10 3.4174 -1.2665 -2.4983 H 1 UNK1 0.0390 28 H11 3.1723 0.2361 -3.4205 H 1 UNK1 0.0390 29 H12 4.5029 0.4524 2.3462 H 1 UNK1 0.0529 30 H13 6.1436 0.6737 1.6923 H 1 UNK1 0.0529 31 H14 4.7397 1.3254 0.8132 H 1 UNK1 0.0529 32 H15 6.0069 -2.6143 -3.0945 H 1 UNK1 0.0529 33 H16 7.2748 -3.1931 -1.9874 H 1 UNK1 0.0529 34 H17 5.8406 -4.1994 -2.3019 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 7 1 7 2 20 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 21 1 12 6 22 1 13 6 23 1 14 6 24 1 15 7 8 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 11 1 23 11 12 2 24 11 13 1 25 11 15 1 26 13 14 1 27 14 29 1 28 14 30 1 29 14 31 1 30 15 16 1 31 16 32 1 32 16 33 1 33 16 34 1 @MOLECULE FDBD02119 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0549 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3009 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3833 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0379 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3009 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0549 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.2 1 UNK1 -0.3150 10 N 0.4195 -1.7309 3.9490 N.2 1 UNK1 -0.0648 11 C4 0.6677 -1.8180 5.2248 C.2 1 UNK1 0.1876 12 C5 1.8898 -2.4114 5.6777 C.1 1 UNK1 0.1231 13 N1 2.8593 -2.8820 6.0369 N.1 1 UNK1 -0.1892 14 C6 -0.3147 -1.3032 6.2076 C.ar 1 UNK1 0.0324 15 C7 -0.0494 -1.3898 7.5740 C.ar 1 UNK1 -0.0504 16 C8 -0.9675 -0.9083 8.4842 C.ar 1 UNK1 -0.0610 17 C9 -2.1504 -0.3405 8.0446 C.ar 1 UNK1 -0.0603 18 C10 -2.4203 -0.2513 6.6913 C.ar 1 UNK1 -0.0427 19 C11 -1.5065 -0.7245 5.7695 C.ar 1 UNK1 0.0509 20 Cl -1.8460 -0.6115 4.0708 Cl 1 UNK1 -0.0828 21 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 31 H10 0.8321 -1.8133 7.9036 H 1 UNK1 0.0625 32 H11 -0.7716 -0.9717 9.4955 H 1 UNK1 0.0618 33 H12 -2.8340 0.0179 8.7296 H 1 UNK1 0.0618 34 H13 -3.3059 0.1695 6.3693 H 1 UNK1 0.0632 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 11 12 1 12 11 14 1 13 12 13 3 14 14 19 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 15 31 1 32 16 32 1 33 17 33 1 34 18 34 1 @MOLECULE FDBD02120 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0549 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3009 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3833 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0379 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3009 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0549 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.2 1 UNK1 -0.3150 10 N 0.4195 -1.7309 3.9490 N.2 1 UNK1 -0.0648 11 C4 0.6676 -1.8180 5.2247 C.2 1 UNK1 0.1862 12 C5 1.8897 -2.4113 5.6775 C.1 1 UNK1 0.1230 13 N1 2.8592 -2.8820 6.0368 N.1 1 UNK1 -0.1892 14 C6 -0.3150 -1.3031 6.2077 C.ar 1 UNK1 0.0141 15 C7 -1.5084 -0.7300 5.7699 C.ar 1 UNK1 -0.0518 16 C8 -2.4193 -0.2523 6.6897 C.ar 1 UNK1 -0.0611 17 C9 -2.1504 -0.3410 8.0439 C.ar 1 UNK1 -0.0617 18 C10 -0.9679 -0.9081 8.4842 C.ar 1 UNK1 -0.0611 19 C11 -0.0521 -1.3949 7.5740 C.ar 1 UNK1 -0.0518 20 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 26 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 27 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 28 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 29 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 30 H10 -1.7100 -0.6633 4.7600 H 1 UNK1 0.0624 31 H11 -3.3029 0.1720 6.3668 H 1 UNK1 0.0618 32 H12 -2.8347 0.0173 8.7283 H 1 UNK1 0.0618 33 H13 -0.7703 -0.9672 9.4954 H 1 UNK1 0.0618 34 H14 0.8256 -1.8260 7.9038 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 2 11 11 12 1 12 11 14 1 13 12 13 3 14 14 19 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 15 30 1 31 16 31 1 32 17 32 1 33 18 33 1 34 19 34 1 @MOLECULE FDBD02121 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0465 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3039 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK1 0.3828 4 S 2.3691 -0.1538 1.5640 S.2 1 UNK1 0.0379 5 O1 -0.2255 -0.8605 2.4773 O.3 1 UNK1 -0.3039 6 C1 -0.3238 0.2710 3.3445 C.3 1 UNK1 0.0465 7 O2 0.8820 -2.3948 0.6520 O.2 1 UNK1 -0.3151 8 N 1.6842 -2.5213 -0.5080 N.2 1 UNK1 -0.0648 9 C2 1.9081 -3.6980 -1.0198 C.2 1 UNK1 0.1862 10 C3 1.3430 -4.8636 -0.4094 C.1 1 UNK1 0.1230 11 N1 0.8947 -5.7883 0.0749 N.1 1 UNK1 -0.1892 12 C4 2.7479 -3.8304 -2.2339 C.ar 1 UNK1 0.0141 13 C5 3.3042 -2.6978 -2.8272 C.ar 1 UNK1 -0.0518 14 C6 4.0850 -2.8274 -3.9575 C.ar 1 UNK1 -0.0611 15 C7 4.3164 -4.0779 -4.5021 C.ar 1 UNK1 -0.0617 16 C8 3.7668 -5.2052 -3.9182 C.ar 1 UNK1 -0.0611 17 C9 2.9893 -5.0888 -2.7841 C.ar 1 UNK1 -0.0518 18 H -0.5348 1.7793 -0.8570 H 1 UNK1 0.0529 19 H1 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 20 H2 -0.5182 1.7698 0.8902 H 1 UNK1 0.0529 21 H3 -0.9948 0.0477 4.1475 H 1 UNK1 0.0529 22 H4 -0.6930 1.1111 2.7942 H 1 UNK1 0.0529 23 H5 0.6429 0.5014 3.7411 H 1 UNK1 0.0529 24 H6 3.1323 -1.7645 -2.4218 H 1 UNK1 0.0624 25 H7 4.4972 -1.9898 -4.3975 H 1 UNK1 0.0618 26 H8 4.9013 -4.1702 -5.3473 H 1 UNK1 0.0618 27 H9 3.9386 -6.1350 -4.3316 H 1 UNK1 0.0618 28 H10 2.5873 -5.9313 -2.3441 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 2 9 9 10 1 10 9 12 1 11 10 11 3 12 12 17 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 1 18 1 19 1 19 1 20 1 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 16 27 1 28 17 28 1 @MOLECULE FDBD02122 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5485 2.9719 3.0136 C.3 1 UNK1 0.0465 2 O -2.1430 2.6019 1.7679 O.3 1 UNK1 -0.3034 3 P -3.1586 1.3621 1.6150 P.3 1 UNK1 0.3963 4 O1 -4.2821 1.5247 2.5647 O.2 1 UNK1 -0.2456 5 O2 -3.7298 1.3187 0.1103 O.3 1 UNK1 -0.3034 6 C1 -4.7355 0.3965 -0.3141 C.3 1 UNK1 0.0465 7 S -2.1347 -0.4462 2.0346 S.3 1 UNK1 0.0291 8 C2 -3.4610 -1.6832 2.0017 C.3 1 UNK1 0.2095 9 N -2.9244 -2.9853 2.4052 N.am 1 UNK1 -0.0663 10 C3 -2.2891 -3.9044 1.5760 C.ar 1 UNK1 0.3478 11 C4 -1.9477 -4.9930 2.3815 C.ar 1 UNK1 0.2303 12 C5 -1.2939 -6.0761 1.8144 C.ar 1 UNK1 0.0091 13 C6 -1.0035 -6.0324 0.4574 C.ar 1 UNK1 0.0630 14 C7 -1.3717 -4.9213 -0.2789 C.ar 1 UNK1 0.0526 15 N1 -1.9932 -3.9046 0.2874 N.ar 1 UNK1 -0.1907 16 Cl -0.1858 -7.3592 -0.3072 Cl 1 UNK1 -0.0818 17 O3 -2.3703 -4.7164 3.6380 O.3 1 UNK1 -0.3643 18 C8 -2.9518 -3.5063 3.6475 C.2 1 UNK1 0.6010 19 O4 -3.4354 -2.9674 4.6243 O.2 1 UNK1 -0.1772 20 H -0.9139 3.8209 2.8677 H 1 UNK1 0.0529 21 H1 -0.9696 2.1542 3.3893 H 1 UNK1 0.0529 22 H2 -2.3169 3.2176 3.7165 H 1 UNK1 0.0529 23 H3 -4.9522 0.5567 -1.3496 H 1 UNK1 0.0529 24 H4 -5.6236 0.5466 0.2635 H 1 UNK1 0.0529 25 H5 -4.3837 -0.6043 -0.1740 H 1 UNK1 0.0529 26 H6 -3.8591 -1.7530 1.0110 H 1 UNK1 0.1159 27 H7 -4.2371 -1.3921 2.6783 H 1 UNK1 0.1159 28 H8 -1.0299 -6.8937 2.3862 H 1 UNK1 0.0672 29 H9 -1.1569 -4.8868 -1.2877 H 1 UNK1 0.0846 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 18 am 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 11 17 1 15 12 13 ar 16 13 14 ar 17 13 16 1 18 14 15 ar 19 17 18 1 20 18 19 2 21 1 20 1 22 1 21 1 23 1 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 8 26 1 28 8 27 1 29 12 28 1 30 14 29 1 @MOLECULE FDBD02123 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2284 1.3073 -0.8157 C.3 1 UNK1 0.0441 2 O -0.1874 -0.0001 -0.2402 O.3 1 UNK1 -0.3267 3 P -1.5079 -0.8791 0.0345 P.3 1 UNK1 0.2290 4 S -2.6491 -0.7614 -1.4340 S.2 1 UNK1 0.0032 5 O1 -1.0904 -2.4164 0.2679 O.3 1 UNK1 -0.3267 6 C1 -2.0294 -3.4928 0.2267 C.3 1 UNK1 0.0441 7 S1 -2.4984 -0.1461 1.7597 S.3 1 UNK1 -0.0671 8 C2 -2.6595 1.6275 1.4151 C.3 1 UNK1 0.0509 9 C3 -3.7543 1.8451 0.4027 C.ar 1 UNK1 0.0899 10 N -4.9959 2.0451 0.6896 N.ar 1 UNK1 -0.2500 11 C4 -5.8258 2.2187 -0.3198 C.ar 1 UNK1 0.0535 12 C5 -5.2505 2.1617 -1.5260 C.ar 1 UNK1 0.0977 13 Cl -6.0567 2.3486 -3.0520 Cl 1 UNK1 -0.0742 14 S2 -3.5287 1.8699 -1.2919 S.2 1 UNK1 -0.0598 15 H 0.7668 1.6909 -0.9007 H 1 UNK1 0.0528 16 H1 -0.8078 1.9542 -0.1906 H 1 UNK1 0.0528 17 H2 -0.6749 1.2557 -1.7867 H 1 UNK1 0.0528 18 H3 -1.5213 -4.4165 0.4097 H 1 UNK1 0.0528 19 H4 -2.4926 -3.5254 -0.7373 H 1 UNK1 0.0528 20 H5 -2.7774 -3.3425 0.9769 H 1 UNK1 0.0528 21 H6 -1.7351 2.0007 1.0265 H 1 UNK1 0.0450 22 H7 -2.9016 2.1460 2.3192 H 1 UNK1 0.0450 23 H8 -6.8360 2.3849 -0.1901 H 1 UNK1 0.0850 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 11 23 1 @MOLECULE FDBD02124 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4258 10 C4 3.2588 -1.9836 -2.2452 C.ar 1 UNK1 0.1383 11 C5 3.8059 -0.7024 -2.2798 C.ar 1 UNK1 -0.0183 12 C6 5.0856 -0.4856 -1.8581 C.ar 1 UNK1 -0.0421 13 C7 5.8536 -1.5568 -1.3872 C.ar 1 UNK1 0.0754 14 C8 7.2293 -1.3536 -0.9278 C.2 1 UNK1 -0.0037 15 C9 7.8580 0.0159 -0.9489 C.3 1 UNK1 -0.0370 16 C10 7.9233 -2.4334 -0.4817 C.2 1 UNK1 0.1859 17 C11 7.3115 -3.7053 -0.4718 C.2 1 UNK1 0.5003 18 O3 7.9440 -4.6651 -0.0692 O.2 1 UNK1 -0.1895 19 O4 6.0502 -3.8837 -0.8943 O.3 1 UNK1 -0.5170 20 C12 5.3065 -2.8526 -1.3495 C.ar 1 UNK1 0.2777 21 C13 4.0026 -3.0541 -1.7771 C.ar 1 UNK1 0.0767 22 Cl 9.5576 -2.2491 0.0738 Cl 1 UNK1 -0.0699 23 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 24 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 25 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 26 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 27 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 28 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 29 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 30 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 31 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 32 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 33 H10 3.2396 0.0876 -2.6266 H 1 UNK1 0.0654 34 H11 5.4858 0.4652 -1.8863 H 1 UNK1 0.0628 35 H12 7.1544 0.7255 -1.3314 H 1 UNK1 0.0278 36 H13 8.7254 0.0005 -1.5752 H 1 UNK1 0.0278 37 H14 8.1406 0.2940 0.0449 H 1 UNK1 0.0278 38 H15 5.6773 -4.7430 -0.8729 H 1 UNK1 0.5656 39 H16 3.5879 -3.9986 -1.7466 H 1 UNK1 0.0746 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 21 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 20 ar 15 13 14 1 16 14 15 1 17 14 16 2 18 16 17 1 19 16 22 1 20 17 18 2 21 17 19 1 22 19 20 1 23 20 21 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 19 38 1 40 21 39 1 @MOLECULE FDBD02125 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4258 10 C4 2.4662 -3.4450 -2.8040 C.ar 1 UNK1 0.1383 11 C5 3.5812 -3.8416 -2.0678 C.ar 1 UNK1 -0.0183 12 C6 4.0782 -5.1065 -2.1928 C.ar 1 UNK1 -0.0422 13 C7 3.4628 -6.0109 -3.0663 C.ar 1 UNK1 0.0746 14 C8 3.9809 -7.3770 -3.2177 C.2 1 UNK1 -0.0161 15 C9 5.1949 -7.7760 -2.4255 C.3 1 UNK1 -0.0261 16 C10 5.3283 -9.2971 -2.3742 C.3 1 UNK1 -0.0487 17 C11 5.2201 -9.8374 -3.8055 C.3 1 UNK1 -0.0483 18 C12 3.7854 -9.6351 -4.2888 C.3 1 UNK1 -0.0151 19 C13 3.3460 -8.2118 -4.0684 C.2 1 UNK1 0.0981 20 C14 2.2189 -7.7443 -4.7891 C.2 1 UNK1 0.4847 21 O3 1.6564 -8.5018 -5.5593 O.2 1 UNK1 -0.1907 22 O4 1.7518 -6.4964 -4.6505 O.3 1 UNK1 -0.5178 23 C15 2.3379 -5.6166 -3.8110 C.ar 1 UNK1 0.2776 24 C16 1.8421 -4.3295 -3.6686 C.ar 1 UNK1 0.0767 25 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 26 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 27 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 28 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 29 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 30 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 31 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 32 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 33 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 34 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 35 H10 4.0340 -3.1743 -1.4238 H 1 UNK1 0.0654 36 H11 4.9043 -5.3951 -1.6456 H 1 UNK1 0.0628 37 H12 5.1044 -7.3972 -1.4289 H 1 UNK1 0.0314 38 H13 6.0642 -7.3695 -2.8988 H 1 UNK1 0.0314 39 H14 4.5459 -9.7090 -1.7717 H 1 UNK1 0.0268 40 H15 6.2702 -9.5708 -1.9466 H 1 UNK1 0.0268 41 H16 5.4622 -10.8796 -3.8178 H 1 UNK1 0.0269 42 H17 5.9013 -9.3187 -4.4472 H 1 UNK1 0.0269 43 H18 3.1364 -10.2911 -3.7472 H 1 UNK1 0.0317 44 H19 3.7411 -9.8509 -5.3359 H 1 UNK1 0.0317 45 H20 1.0031 -6.2288 -5.1463 H 1 UNK1 0.5656 46 H21 1.0118 -4.0317 -4.2043 H 1 UNK1 0.0746 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 24 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 23 ar 15 13 14 1 16 14 19 2 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 ar 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 11 35 1 38 12 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 22 45 1 48 24 46 1 @MOLECULE FDBD02126 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1456 2.4595 -0.2684 C.3 1 UNK1 -0.0411 2 C1 0.0292 0.9400 -0.1330 C.3 1 UNK1 0.0525 3 O -1.3504 0.5691 -0.0981 O.3 1 UNK1 -0.3236 4 P -1.8450 -0.9569 0.0384 P.3 1 UNK1 0.2316 5 S -0.8519 -1.8158 1.3608 S.2 1 UNK1 0.0032 6 O1 -3.4046 -0.9819 0.4371 O.3 1 UNK1 -0.3236 7 C2 -4.0626 -2.1497 0.9326 C.3 1 UNK1 0.0525 8 C3 -5.4905 -1.7921 1.3499 C.3 1 UNK1 -0.0411 9 S1 -1.5723 -1.9563 -1.8113 S.3 1 UNK1 -0.0389 10 C4 -2.0054 -3.6728 -1.4154 C.3 1 UNK1 0.1481 11 C5 -1.9600 -4.5193 -2.6908 C.3 1 UNK1 0.1481 12 O2 -2.1927 -5.8899 -2.3529 O.3 1 UNK1 -0.3599 13 C6 -1.2548 -6.4140 -1.4081 C.3 1 UNK1 0.0727 14 C7 -1.3002 -5.5675 -0.1327 C.3 1 UNK1 0.0727 15 O3 -1.0675 -4.1969 -0.4705 O.3 1 UNK1 -0.3599 16 S2 -3.2430 -3.9521 -3.8409 S.3 1 UNK1 -0.0389 17 P1 -2.8785 -5.1169 -5.5742 P.3 1 UNK1 0.2316 18 S3 -3.9979 -4.5486 -6.9514 S.2 1 UNK1 0.0032 19 O4 -1.3426 -4.9427 -6.0246 O.3 1 UNK1 -0.3236 20 C8 -0.8495 -3.7672 -6.6705 C.3 1 UNK1 0.0525 21 C9 0.6440 -3.9322 -6.9588 C.3 1 UNK1 -0.0411 22 O5 -3.1703 -6.6668 -5.2505 O.3 1 UNK1 -0.3236 23 C10 -4.3304 -7.1091 -4.5429 C.3 1 UNK1 0.0525 24 C11 -4.2319 -8.6153 -4.2930 C.3 1 UNK1 -0.0411 25 H 1.1786 2.7372 -0.2945 H 1 UNK1 0.0252 26 H1 -0.3290 2.9295 0.5675 H 1 UNK1 0.0252 27 H2 -0.3314 2.7746 -1.1729 H 1 UNK1 0.0252 28 H3 0.5062 0.6250 0.7715 H 1 UNK1 0.0561 29 H4 0.5038 0.4701 -0.9690 H 1 UNK1 0.0561 30 H5 -3.5280 -2.5284 1.7786 H 1 UNK1 0.0561 31 H6 -4.0912 -2.8954 0.1658 H 1 UNK1 0.0561 32 H7 -5.4618 -1.0464 2.1167 H 1 UNK1 0.0252 33 H8 -5.9832 -2.6664 1.7209 H 1 UNK1 0.0252 34 H9 -6.0251 -1.4134 0.5039 H 1 UNK1 0.0252 35 H10 -2.9906 -3.7018 -0.9988 H 1 UNK1 0.0752 36 H11 -1.0008 -4.4206 -3.1546 H 1 UNK1 0.0752 37 H12 -0.2699 -6.3808 -1.8251 H 1 UNK1 0.0583 38 H13 -1.5058 -7.4280 -1.1763 H 1 UNK1 0.0583 39 H14 -0.5441 -5.9023 0.5464 H 1 UNK1 0.0583 40 H15 -2.2596 -5.6661 0.3308 H 1 UNK1 0.0583 41 H16 -0.9983 -2.9209 -6.0330 H 1 UNK1 0.0561 42 H17 -1.3759 -3.6180 -7.5900 H 1 UNK1 0.0561 43 H18 1.1704 -4.0814 -6.0393 H 1 UNK1 0.0252 44 H19 1.0133 -3.0520 -7.4424 H 1 UNK1 0.0252 45 H20 0.7928 -4.7785 -7.5964 H 1 UNK1 0.0252 46 H21 -5.2040 -6.9004 -5.1244 H 1 UNK1 0.0561 47 H22 -4.3943 -6.5956 -3.6064 H 1 UNK1 0.0561 48 H23 -4.1680 -9.1288 -5.2296 H 1 UNK1 0.0252 49 H24 -5.1005 -8.9465 -3.7632 H 1 UNK1 0.0252 50 H25 -3.3583 -8.8240 -3.7115 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 1 11 10 11 1 12 11 12 1 13 11 16 1 14 12 13 1 15 13 14 1 16 14 15 1 17 16 17 1 18 17 18 2 19 17 19 1 20 17 22 1 21 19 20 1 22 20 21 1 23 22 23 1 24 23 24 1 25 1 25 1 26 1 26 1 27 1 27 1 28 2 28 1 29 2 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 8 34 1 35 10 35 1 36 11 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 @MOLECULE FDBD02127 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2849 0.7195 0.3352 C.3 1 UNK1 0.0798 2 O -0.2528 -0.6999 0.1729 O.2 1 UNK1 -0.4829 3 C1 0.3703 -1.1810 -0.9372 C.2 1 UNK1 0.2365 4 C2 0.9319 -0.3366 -1.8300 C.2 1 UNK1 0.3685 5 O1 1.5474 -0.8037 -2.9249 O.2 1 UNK1 -0.2118 6 C3 1.6357 -2.1128 -3.1859 C.2 1 UNK1 0.3481 7 C4 1.1028 -3.0260 -2.3489 C.2 1 UNK1 0.0595 8 C5 0.4465 -2.5813 -1.1741 C.1 1 UNK1 -0.2055 9 O2 -0.0484 -3.3783 -0.3915 O.3 1 UNK1 -0.7945 10 C6 2.3413 -2.5742 -4.4350 C.3 1 UNK1 0.1208 11 S 1.1482 -2.6874 -5.7967 S.3 1 UNK1 -0.0275 12 P 0.8559 -0.6603 -6.3443 P.3 1 UNK1 0.3913 13 O3 0.0093 -0.5939 -7.5565 O.2 1 UNK1 -0.2458 14 O4 0.1297 0.1219 -5.1390 O.3 1 UNK1 -0.3035 15 C7 -1.1962 -0.1821 -4.7010 C.3 1 UNK1 0.0465 16 O5 2.2811 0.0247 -6.6469 O.3 1 UNK1 -0.3035 17 C8 3.1223 -0.3749 -7.7308 C.3 1 UNK1 0.0465 18 H -0.7998 0.9634 1.2409 H 1 UNK1 0.0660 19 H1 -0.7946 1.1620 -0.4951 H 1 UNK1 0.0660 20 H2 0.7156 1.0959 0.3813 H 1 UNK1 0.0660 21 H3 0.8863 0.6814 -1.6666 H 1 UNK1 0.1807 22 H4 1.1718 -4.0337 -2.5606 H 1 UNK1 0.0778 23 H5 2.7786 -3.5355 -4.2632 H 1 UNK1 0.0519 24 H6 3.1087 -1.8737 -4.6905 H 1 UNK1 0.0519 25 H7 -1.4619 0.4658 -3.8920 H 1 UNK1 0.0529 26 H8 -1.2387 -1.1994 -4.3720 H 1 UNK1 0.0529 27 H9 -1.8807 -0.0403 -5.5111 H 1 UNK1 0.0529 28 H10 4.0114 0.2204 -7.7305 H 1 UNK1 0.0529 29 H11 2.6017 -0.2379 -8.6555 H 1 UNK1 0.0529 30 H12 3.3836 -1.4064 -7.6180 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 8 2 4 3 4 0 5 4 5 2 6 5 6 2 7 6 7 0 8 6 10 1 9 7 8 2 10 8 9 0 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 12 16 1 16 14 15 1 17 16 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 4 21 1 22 7 22 1 23 10 23 1 24 10 24 1 25 15 25 1 26 15 26 1 27 15 27 1 28 17 28 1 29 17 29 1 30 17 30 1 @MOLECULE FDBD02128 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6024 1.2471 0.3174 C.3 1 UNK1 0.0441 2 O 0.2170 -0.0860 -0.0236 O.3 1 UNK1 -0.3267 3 P 0.7472 -0.8419 -1.3425 P.3 1 UNK1 0.2289 4 S 2.5779 -0.5499 -1.5322 S.2 1 UNK1 0.0032 5 O1 0.4670 -2.4213 -1.2051 O.3 1 UNK1 -0.3267 6 C1 1.0847 -3.3974 -2.0463 C.3 1 UNK1 0.0441 7 S1 -0.2684 -0.0895 -3.0445 S.3 1 UNK1 -0.0674 8 C2 0.0829 1.6889 -2.9763 C.3 1 UNK1 0.0651 9 C3 1.5034 1.9374 -3.4136 C.3 1 UNK1 0.1902 10 N 2.4567 1.9273 -2.5258 N.pl3 1 UNK1 -0.2062 11 C4 3.7485 2.1464 -2.8772 C.cat 1 UNK1 0.3734 12 N1 4.6859 2.1302 -1.9659 N.2 1 UNK1 -0.1330 13 N2 4.0738 2.3865 -4.2005 N.pl3 1 UNK1 -0.1507 14 C5 3.0645 2.3976 -5.1427 C.cat 1 UNK1 0.3734 15 N3 3.3317 2.6196 -6.3978 N.2 1 UNK1 -0.1330 16 N4 1.7676 2.1631 -4.7308 N.pl3 1 UNK1 -0.2062 17 H 0.1257 1.5334 1.2316 H 1 UNK1 0.0528 18 H1 0.3056 1.9151 -0.4640 H 1 UNK1 0.0528 19 H2 1.6645 1.2910 0.4399 H 1 UNK1 0.0528 20 H3 0.7463 -4.3736 -1.7679 H 1 UNK1 0.0528 21 H4 2.1475 -3.3431 -1.9348 H 1 UNK1 0.0528 22 H5 0.8228 -3.2065 -3.0660 H 1 UNK1 0.0528 23 H6 -0.0484 2.0402 -1.9742 H 1 UNK1 0.0445 24 H7 -0.5872 2.2101 -3.6277 H 1 UNK1 0.0445 25 H8 2.4607 2.3320 -3.6834 H 1 UNK1 0.1077 26 H9 2.2354 1.7574 -1.5817 H 1 UNK1 0.2477 27 H10 4.4543 1.9594 -1.0244 H 1 UNK1 0.3058 28 H11 5.0083 2.5466 -4.4655 H 1 UNK1 0.2568 29 H12 4.2596 2.7858 -6.6816 H 1 UNK1 0.3058 30 H13 1.0348 2.1590 -5.3882 H 1 UNK1 0.2477 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 16 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 13 28 1 29 15 29 1 30 16 30 1 @MOLECULE FDBD02129 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2972 -3.1284 0.1099 C.3 1 UNK1 0.0441 2 O 0.7828 -2.4674 -0.5525 O.3 1 UNK1 -0.3267 3 P 0.6690 -0.9716 -1.1371 P.3 1 UNK1 0.2291 4 S -0.1622 0.1249 0.1196 S.2 1 UNK1 0.0032 5 O1 2.1427 -0.4051 -1.4525 O.3 1 UNK1 -0.3267 6 C1 2.3750 0.7619 -2.2438 C.3 1 UNK1 0.0441 7 S1 -0.4758 -0.9954 -2.9213 S.3 1 UNK1 -0.0646 8 C2 0.5661 -1.9462 -4.0620 C.3 1 UNK1 0.0789 9 C3 0.4681 -3.4125 -3.7280 C.2 1 UNK1 0.2260 10 O2 -0.3155 -3.7910 -2.8833 O.2 1 UNK1 -0.2747 11 N 1.2512 -4.3032 -4.3681 N.am 1 UNK1 -0.2964 12 C4 2.2137 -3.8672 -5.3922 C.3 1 UNK1 0.0382 13 C5 2.0071 -4.7244 -6.6462 C.3 1 UNK1 0.0635 14 O3 2.0485 -6.1066 -6.2835 O.3 1 UNK1 -0.3767 15 C6 1.0137 -6.5064 -5.3819 C.3 1 UNK1 0.0635 16 C7 1.1734 -5.7398 -4.0591 C.3 1 UNK1 0.0382 17 H 0.0134 -4.1079 0.4083 H 1 UNK1 0.0528 18 H1 -1.1305 -3.2061 -0.5568 H 1 UNK1 0.0528 19 H2 -0.5832 -2.5661 0.9742 H 1 UNK1 0.0528 20 H3 3.4275 0.9414 -2.3142 H 1 UNK1 0.0528 21 H4 1.8994 1.6039 -1.7858 H 1 UNK1 0.0528 22 H5 1.9720 0.6142 -3.2240 H 1 UNK1 0.0528 23 H6 1.5827 -1.6260 -3.9676 H 1 UNK1 0.0476 24 H7 0.2336 -1.7861 -5.0664 H 1 UNK1 0.0476 25 H8 3.2116 -3.9945 -5.0278 H 1 UNK1 0.0487 26 H9 2.0612 -2.8338 -5.6239 H 1 UNK1 0.0487 27 H10 2.7828 -4.5167 -7.3533 H 1 UNK1 0.0575 28 H11 1.0582 -4.4964 -7.0849 H 1 UNK1 0.0575 29 H12 1.0861 -7.5579 -5.1974 H 1 UNK1 0.0575 30 H13 0.0582 -6.2884 -5.8112 H 1 UNK1 0.0575 31 H14 0.3315 -5.9294 -3.4265 H 1 UNK1 0.0487 32 H15 2.0602 -6.0578 -3.5518 H 1 UNK1 0.0487 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 am 11 11 16 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE FDBD02130 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2097 1.6545 0.5332 C.3 1 UNK1 -0.0411 2 C1 -0.0430 0.1483 0.4407 C.3 1 UNK1 0.0525 3 O 0.7935 -0.5334 1.3775 O.3 1 UNK1 -0.3235 4 P 0.8489 -2.1380 1.4979 P.3 1 UNK1 0.2348 5 S 1.8111 -2.8357 0.0626 S.2 1 UNK1 0.0033 6 O1 1.5702 -2.5481 2.8776 O.3 1 UNK1 -0.3235 7 C2 2.0526 -3.8670 3.1416 C.3 1 UNK1 0.0525 8 C3 2.6791 -3.9112 4.5367 C.3 1 UNK1 -0.0411 9 S1 -1.1226 -2.9171 1.4724 S.3 1 UNK1 -0.0038 10 C4 -1.6960 -2.5217 -0.2025 C.3 1 UNK1 0.2057 11 N -3.0815 -2.9699 -0.3629 N.am 1 UNK1 -0.0830 12 C5 -3.4977 -4.2530 -0.7189 C.ar 1 UNK1 0.2503 13 C6 -2.8198 -5.4255 -1.0138 C.ar 1 UNK1 0.0145 14 C7 -3.5282 -6.5654 -1.3403 C.ar 1 UNK1 -0.0370 15 C8 -4.9126 -6.5390 -1.3739 C.ar 1 UNK1 0.0449 16 C9 -5.5949 -5.3732 -1.0809 C.ar 1 UNK1 0.0059 17 C10 -4.8916 -4.2249 -0.7518 C.ar 1 UNK1 0.2095 18 O2 -5.2768 -2.9667 -0.4262 O.3 1 UNK1 -0.3662 19 C11 -4.1874 -2.2196 -0.1878 C.2 1 UNK1 0.5997 20 O3 -4.1965 -1.0455 0.1286 O.2 1 UNK1 -0.1772 21 Cl -5.7947 -7.9762 -1.7864 Cl 1 UNK1 -0.0834 22 H -0.4166 2.1650 -0.1682 H 1 UNK1 0.0252 23 H1 1.2360 1.8584 0.3093 H 1 UNK1 0.0252 24 H2 -0.0135 1.9935 1.5232 H 1 UNK1 0.0252 25 H3 0.1802 -0.1907 -0.5493 H 1 UNK1 0.0561 26 H4 -1.0693 -0.0556 0.6646 H 1 UNK1 0.0561 27 H5 2.7891 -4.1302 2.4114 H 1 UNK1 0.0561 28 H6 1.2392 -4.5605 3.0938 H 1 UNK1 0.0561 29 H7 3.4925 -3.2177 4.5845 H 1 UNK1 0.0252 30 H8 3.0403 -4.8988 4.7344 H 1 UNK1 0.0252 31 H9 1.9426 -3.6480 5.2669 H 1 UNK1 0.0252 32 H10 -1.0753 -3.0185 -0.9186 H 1 UNK1 0.1158 33 H11 -1.6430 -1.4643 -0.3573 H 1 UNK1 0.1158 34 H12 -1.7883 -5.4467 -0.9895 H 1 UNK1 0.0685 35 H13 -3.0246 -7.4391 -1.5598 H 1 UNK1 0.0634 36 H14 -6.6265 -5.3577 -1.1071 H 1 UNK1 0.0671 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 19 am 12 11 12 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 21 1 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 10 32 1 34 10 33 1 35 13 34 1 36 14 35 1 37 16 36 1 @MOLECULE FDBD02131 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.6414 -2.4817 -4.7816 C.3 1 UNK1 -0.0645 2 C1 1.7306 -1.9190 -3.6886 C.3 1 UNK1 -0.0463 3 C2 1.7645 -2.8438 -2.4702 C.3 1 UNK1 0.0054 4 S 0.6847 -2.1766 -1.1743 S.3 1 UNK1 -0.0283 5 P -1.2568 -2.6574 -1.8770 P.3 1 UNK1 0.4428 6 O -2.2579 -2.2904 -0.8506 O.2 1 UNK1 -0.2333 7 O1 -1.5542 -1.8415 -3.2327 O.3 1 UNK1 -0.2914 8 C3 -1.6524 -0.4166 -3.2778 C.3 1 UNK1 0.0558 9 C4 -2.0623 0.0221 -4.6851 C.3 1 UNK1 -0.0410 10 O2 -1.3448 -4.2378 -2.1716 O.3 1 UNK1 -0.4087 11 C5 -1.2140 -5.0165 -1.0615 C.3 1 UNK1 0.2173 12 C6 -0.0121 -5.5164 -0.5416 C.3 1 UNK1 0.1088 13 N -0.2855 -6.2188 0.5287 N.4 1 UNK1 -0.1610 14 N1 -1.6714 -6.1927 0.7307 N.4 1 UNK1 -0.0734 15 C7 -2.2228 -5.4401 -0.2607 C.3 1 UNK1 0.2459 16 C8 -2.3662 -6.8247 1.7714 C.3 1 UNK1 0.2380 17 C9 -3.7486 -6.7208 1.8482 C.3 1 UNK1 0.0138 18 C10 -4.4309 -7.3446 2.8742 C.3 1 UNK1 -0.0371 19 C11 -3.7379 -8.0729 3.8252 C.3 1 UNK1 0.0414 20 C12 -2.3600 -8.1777 3.7510 C.3 1 UNK1 -0.0371 21 C13 -1.6737 -7.5603 2.7238 C.3 1 UNK1 0.0138 22 Cl -4.5984 -8.8560 5.1136 Cl 1 UNK1 -0.0835 23 H 2.6176 -1.8349 -5.6336 H 1 UNK1 0.0230 24 H1 2.3002 -3.4558 -5.0637 H 1 UNK1 0.0230 25 H2 3.6433 -2.5479 -4.4119 H 1 UNK1 0.0230 26 H3 0.7287 -1.8528 -4.0583 H 1 UNK1 0.0271 27 H4 2.0718 -0.9449 -3.4065 H 1 UNK1 0.0271 28 H5 2.7664 -2.9100 -2.1005 H 1 UNK1 0.0382 29 H6 1.4232 -3.8179 -2.7522 H 1 UNK1 0.0382 30 H7 -0.7043 0.0142 -3.0319 H 1 UNK1 0.0563 31 H8 -2.3873 -0.0873 -2.5733 H 1 UNK1 0.0563 32 H9 -1.3274 -0.3072 -5.3896 H 1 UNK1 0.0252 33 H10 -2.1358 1.0890 -4.7189 H 1 UNK1 0.0252 34 H11 -3.0104 -0.4087 -4.9310 H 1 UNK1 0.0252 35 H12 0.9284 -5.3577 -0.9356 H 1 UNK1 0.0902 36 H13 0.3708 -6.6856 1.0949 H 1 UNK1 0.2365 37 H14 -3.2261 -5.2302 -0.3809 H 1 UNK1 0.1445 38 H15 -4.2659 -6.1779 1.1392 H 1 UNK1 0.0685 39 H16 -5.4584 -7.2675 2.9317 H 1 UNK1 0.0634 40 H17 -1.8449 -8.7176 4.4638 H 1 UNK1 0.0634 41 H18 -0.6470 -7.6456 2.6642 H 1 UNK1 0.0685 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 15 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 16 21 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 22 1 23 20 21 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 3 28 1 30 3 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 12 35 1 37 13 36 1 38 15 37 1 39 17 38 1 40 18 39 1 41 20 40 1 42 21 41 1 @MOLECULE FDBD02132 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4049 10 C4 2.4671 -3.4473 -2.8042 C.3 1 UNK1 0.2569 11 C5 3.5753 -3.9826 -2.1308 C.3 1 UNK1 0.0717 12 C6 3.7298 -5.2633 -2.5381 C.3 1 UNK1 0.2081 13 C7 4.7969 -6.2202 -2.0726 C.3 1 UNK1 0.0231 14 N 2.7580 -5.5316 -3.4352 N.4 1 UNK1 -0.1256 15 N1 1.9745 -4.3800 -3.5829 N.4 1 UNK1 -0.1295 16 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 17 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 18 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 19 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 20 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 21 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 22 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 23 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 24 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 25 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 26 H10 4.1676 -3.4872 -1.4461 H 1 UNK1 0.0735 27 H11 5.4277 -5.7316 -1.3597 H 1 UNK1 0.0337 28 H12 5.3830 -6.5358 -2.9103 H 1 UNK1 0.0337 29 H13 4.3376 -7.0726 -1.6173 H 1 UNK1 0.0337 30 H14 2.6233 -6.3869 -3.9038 H 1 UNK1 0.4869 31 H15 1.1896 -4.2870 -4.1699 H 1 UNK1 0.2402 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 11 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 15 31 1 @MOLECULE FDBD02133 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3615 1.1942 1.7272 C.3 1 UNK1 -0.0410 2 C1 -0.3147 -0.3117 1.4607 C.3 1 UNK1 0.0548 3 O -1.6297 -0.7834 1.1600 O.3 1 UNK1 -0.3020 4 P -1.9534 -2.3248 0.8265 P.3 1 UNK1 0.3627 5 S -0.6803 -2.9834 -0.3644 S.2 1 UNK1 0.0363 6 O1 -1.9143 -3.1876 2.1852 O.3 1 UNK1 -0.3020 7 C2 -1.8499 -4.6150 2.1992 C.3 1 UNK1 0.0548 8 C3 -1.8274 -5.1104 3.6466 C.3 1 UNK1 -0.0410 9 O2 -3.4163 -2.4345 0.1630 O.2 1 UNK1 -0.4028 10 C4 -3.6592 -3.6243 -0.4449 C.2 1 UNK1 0.2855 11 C5 -4.8997 -3.8487 -1.0701 C.2 1 UNK1 0.0157 12 C6 -5.1425 -5.0409 -1.6795 C.2 1 UNK1 0.0608 13 C7 -4.1432 -6.0341 -1.6738 C.2 1 UNK1 0.4385 14 O3 -4.3426 -7.1099 -2.2158 O.2 1 UNK1 -0.2117 15 N -2.9652 -5.7880 -1.0661 N.am 1 UNK1 0.0214 16 C8 -1.9678 -6.7684 -1.0563 C.ar 1 UNK1 0.2368 17 C9 -2.2766 -8.0721 -0.6886 C.ar 1 UNK1 0.0119 18 C10 -1.2895 -9.0377 -0.6805 C.ar 1 UNK1 -0.0555 19 C11 0.0054 -8.7082 -1.0373 C.ar 1 UNK1 -0.0613 20 C12 0.3162 -7.4114 -1.4038 C.ar 1 UNK1 -0.0555 21 C13 -0.6672 -6.4421 -1.4196 C.ar 1 UNK1 0.0119 22 N1 -2.7351 -4.5527 -0.4497 N.2 1 UNK1 0.0434 23 H 0.6231 1.5473 1.9523 H 1 UNK1 0.0252 24 H1 -1.0088 1.3897 2.5564 H 1 UNK1 0.0252 25 H2 -0.7315 1.6987 0.8592 H 1 UNK1 0.0252 26 H3 0.0554 -0.8162 2.3287 H 1 UNK1 0.0562 27 H4 0.3326 -0.5072 0.6314 H 1 UNK1 0.0562 28 H5 -0.9609 -4.9368 1.6982 H 1 UNK1 0.0562 29 H6 -2.7064 -5.0156 1.6984 H 1 UNK1 0.0562 30 H7 -0.9709 -4.7098 4.1474 H 1 UNK1 0.0252 31 H8 -1.7792 -6.1793 3.6570 H 1 UNK1 0.0252 32 H9 -2.7164 -4.7886 4.1476 H 1 UNK1 0.0252 33 H10 -5.6224 -3.1121 -1.0665 H 1 UNK1 0.0676 34 H11 -6.0489 -5.2157 -2.1409 H 1 UNK1 0.0722 35 H12 -3.2426 -8.3186 -0.4218 H 1 UNK1 0.0684 36 H13 -1.5183 -10.0064 -0.4079 H 1 UNK1 0.0620 37 H14 0.7414 -9.4316 -1.0300 H 1 UNK1 0.0618 38 H15 1.2842 -7.1678 -1.6658 H 1 UNK1 0.0620 39 H16 -0.4363 -5.4764 -1.7010 H 1 UNK1 0.0684 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 22 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 13 15 am 16 15 16 1 17 15 22 1 18 16 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 21 39 1 @MOLECULE FDBD02134 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.4253 10 C4 0.3529 -2.0571 3.9045 C.ar 1 UNK1 0.1405 11 C5 -0.6074 -3.0359 4.0877 C.ar 1 UNK1 0.0022 12 C6 -1.6255 -2.8374 5.0117 C.ar 1 UNK1 0.0424 13 C7 -2.6641 -3.9131 5.1997 C.3 1 UNK1 -0.0222 14 N -1.7079 -1.7394 5.7257 N.ar 1 UNK1 -0.2516 15 C8 -0.8141 -0.7525 5.6000 C.ar 1 UNK1 0.0748 16 C9 -0.9145 0.4180 6.3721 C.ar 1 UNK1 -0.0356 17 C10 0.0095 1.4064 6.2239 C.ar 1 UNK1 -0.0597 18 C11 1.0584 1.2791 5.3161 C.ar 1 UNK1 -0.0610 19 C12 1.1876 0.1594 4.5513 C.ar 1 UNK1 -0.0490 20 C13 0.2568 -0.8814 4.6829 C.ar 1 UNK1 0.0425 21 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 31 H10 -0.5676 -3.9098 3.5403 H 1 UNK1 0.0672 32 H11 -2.4507 -4.7330 4.5461 H 1 UNK1 0.0293 33 H12 -3.6321 -3.5180 4.9720 H 1 UNK1 0.0293 34 H13 -2.6469 -4.2520 6.2145 H 1 UNK1 0.0293 35 H14 -1.6860 0.5275 7.0488 H 1 UNK1 0.0639 36 H15 -0.0682 2.2637 6.7931 H 1 UNK1 0.0618 37 H16 1.7462 2.0427 5.2218 H 1 UNK1 0.0618 38 H17 1.9661 0.0774 3.8788 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 20 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 ar 16 15 20 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 11 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 19 38 1 @MOLECULE FDBD02135 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7227 -4.7375 -1.6918 C.3 1 UNK1 -0.0411 2 C1 1.4361 -4.3256 -0.9735 C.3 1 UNK1 0.0525 3 O 1.2550 -5.1423 0.1850 O.3 1 UNK1 -0.3236 4 P -0.0664 -5.0817 1.1027 P.3 1 UNK1 0.2297 5 S -1.4715 -5.9357 0.2256 S.2 1 UNK1 0.0032 6 O1 0.2193 -5.8204 2.5044 O.3 1 UNK1 -0.3236 7 C2 -0.8198 -6.2119 3.4039 C.3 1 UNK1 0.0525 8 C3 -0.2043 -6.8842 4.6327 C.3 1 UNK1 -0.0411 9 S1 -0.5843 -3.0578 1.4632 S.3 1 UNK1 -0.0657 10 C4 -1.0200 -2.4477 -0.1886 C.3 1 UNK1 0.0405 11 C5 -2.3990 -2.9703 -0.5516 C.3 1 UNK1 -0.0272 12 C6 -2.7592 -2.4887 -1.9642 C.3 1 UNK1 -0.0004 13 S2 -3.1164 -0.7114 -1.8540 S.3 1 UNK1 -0.1248 14 C7 -1.7723 -0.1074 -0.8832 C.ar 1 UNK1 0.0122 15 C8 -1.5793 1.2744 -0.8301 C.ar 1 UNK1 -0.0466 16 C9 -0.5552 1.8121 -0.0822 C.ar 1 UNK1 -0.0423 17 C10 0.2880 0.9710 0.6234 C.ar 1 UNK1 0.0413 18 C11 0.1031 -0.3941 0.5686 C.ar 1 UNK1 -0.0381 19 C12 -0.9270 -0.9501 -0.1872 C.ar 1 UNK1 -0.0192 20 Cl 1.5781 1.6348 1.5767 Cl 1 UNK1 -0.0835 21 H 2.8583 -4.1260 -2.5593 H 1 UNK1 0.0252 22 H1 2.6539 -5.7639 -1.9862 H 1 UNK1 0.0252 23 H2 3.5557 -4.6107 -1.0323 H 1 UNK1 0.0252 24 H3 0.6031 -4.4524 -1.6330 H 1 UNK1 0.0561 25 H4 1.5049 -3.2992 -0.6791 H 1 UNK1 0.0561 26 H5 -1.4765 -6.8992 2.9127 H 1 UNK1 0.0561 27 H6 -1.3716 -5.3475 3.7092 H 1 UNK1 0.0561 28 H7 0.3475 -7.7486 4.3274 H 1 UNK1 0.0252 29 H8 -0.9824 -7.1773 5.3062 H 1 UNK1 0.0252 30 H9 0.4524 -6.1969 5.1239 H 1 UNK1 0.0252 31 H10 -0.3442 -2.8020 -0.9387 H 1 UNK1 0.0466 32 H11 -3.1188 -2.6001 0.1482 H 1 UNK1 0.0287 33 H12 -2.3997 -4.0399 -0.5228 H 1 UNK1 0.0287 34 H13 -3.6203 -3.0138 -2.3216 H 1 UNK1 0.0380 35 H14 -1.9533 -2.6717 -2.6439 H 1 UNK1 0.0380 36 H15 -2.2101 1.8990 -1.3564 H 1 UNK1 0.0629 37 H16 -0.4176 2.8343 -0.0481 H 1 UNK1 0.0632 38 H17 0.7378 -1.0140 1.0958 H 1 UNK1 0.0635 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 15 36 1 38 16 37 1 39 18 38 1 @MOLECULE FDBD02136 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0312 -5.6355 -1.8775 C.3 1 UNK1 -0.0410 2 C1 0.0624 -4.9955 -0.8811 C.3 1 UNK1 0.0549 3 O 0.4081 -5.3988 0.4455 O.3 1 UNK1 -0.3005 4 P -0.4927 -5.0453 1.7323 P.3 1 UNK1 0.3918 5 O1 -1.8675 -5.5533 1.5266 O.2 1 UNK1 -0.2458 6 O2 0.1446 -5.7358 3.0396 O.3 1 UNK1 -0.3005 7 C2 -0.4807 -5.6959 4.3239 C.3 1 UNK1 0.0549 8 C3 0.3869 -6.4455 5.3370 C.3 1 UNK1 -0.0410 9 S -0.5488 -2.9430 1.9997 S.3 1 UNK1 -0.0330 10 C4 -1.4499 -2.3690 0.5337 C.3 1 UNK1 0.0430 11 C5 -2.9029 -2.7928 0.6596 C.3 1 UNK1 -0.0271 12 C6 -3.6644 -2.3430 -0.5954 C.3 1 UNK1 -0.0004 13 S1 -3.8538 -0.5396 -0.4945 S.3 1 UNK1 -0.1248 14 C7 -2.2344 -0.0066 -0.0394 C.ar 1 UNK1 0.0122 15 C8 -1.9470 1.3560 -0.1406 C.ar 1 UNK1 -0.0466 16 C9 -0.7056 1.8397 0.2089 C.ar 1 UNK1 -0.0423 17 C10 0.2636 0.9631 0.6658 C.ar 1 UNK1 0.0413 18 C11 -0.0155 -0.3835 0.7615 C.ar 1 UNK1 -0.0381 19 C12 -1.2663 -0.8852 0.4077 C.ar 1 UNK1 -0.0191 20 Cl 1.8302 1.5594 1.1175 Cl 1 UNK1 -0.0835 21 H 0.7723 -5.3335 -2.8708 H 1 UNK1 0.0252 22 H1 0.9692 -6.7010 -1.8011 H 1 UNK1 0.0252 23 H2 2.0295 -5.3196 -1.6574 H 1 UNK1 0.0252 24 H3 -0.9359 -5.3114 -1.1012 H 1 UNK1 0.0562 25 H4 0.1244 -3.9300 -0.9575 H 1 UNK1 0.0562 26 H5 -1.4433 -6.1596 4.2665 H 1 UNK1 0.0562 27 H6 -0.5930 -4.6781 4.6345 H 1 UNK1 0.0562 28 H7 0.4992 -7.4633 5.0264 H 1 UNK1 0.0252 29 H8 -0.0813 -6.4157 6.2987 H 1 UNK1 0.0252 30 H9 1.3495 -5.9818 5.3944 H 1 UNK1 0.0252 31 H10 -1.0733 -2.8079 -0.3666 H 1 UNK1 0.0467 32 H11 -3.3361 -2.3365 1.5251 H 1 UNK1 0.0287 33 H12 -2.9624 -3.8567 0.7571 H 1 UNK1 0.0287 34 H13 -4.6261 -2.8110 -0.6276 H 1 UNK1 0.0380 35 H14 -3.1315 -2.6190 -1.4812 H 1 UNK1 0.0380 36 H15 -2.6719 2.0072 -0.4806 H 1 UNK1 0.0629 37 H16 -0.4996 2.8479 0.1308 H 1 UNK1 0.0632 38 H17 0.7136 -1.0303 1.1006 H 1 UNK1 0.0635 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 15 36 1 38 16 37 1 39 18 38 1 @MOLECULE FDBD02137 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2967 1.3211 0.0864 C.3 1 UNK1 -0.0411 2 C1 -0.1567 -0.1998 -0.0031 C.3 1 UNK1 0.0525 3 O 0.5149 -0.5458 -1.2160 O.3 1 UNK1 -0.3235 4 P 0.8337 -2.0662 -1.6389 P.3 1 UNK1 0.2348 5 S -0.6730 -3.1222 -1.3431 S.2 1 UNK1 0.0033 6 O1 1.2274 -2.1180 -3.1991 O.3 1 UNK1 -0.3235 7 C2 1.8613 -3.2465 -3.8048 C.3 1 UNK1 0.0525 8 C3 1.9598 -3.0260 -5.3157 C.3 1 UNK1 -0.0411 9 S1 2.4491 -2.7988 -0.4777 S.3 1 UNK1 -0.0016 10 C4 2.5265 -4.5498 -0.9451 C.3 1 UNK1 0.2292 11 N 3.5261 -5.2319 -0.1194 N.am 1 UNK1 0.0095 12 C5 4.7926 -5.3794 -0.5749 C.2 1 UNK1 0.4438 13 O2 5.1263 -4.9544 -1.6657 O.2 1 UNK1 -0.2114 14 C6 5.7495 -6.0731 0.3008 C.ar 1 UNK1 0.1187 15 C7 7.0758 -6.2740 -0.0778 C.ar 1 UNK1 -0.0426 16 C8 7.9348 -6.9290 0.7770 C.ar 1 UNK1 -0.0608 17 C9 7.4895 -7.3890 2.0093 C.ar 1 UNK1 -0.0597 18 C10 6.1838 -7.2009 2.4021 C.ar 1 UNK1 -0.0334 19 C11 5.2930 -6.5393 1.5528 C.ar 1 UNK1 0.1085 20 N1 3.9995 -6.3367 1.9070 N.2 1 UNK1 -0.0904 21 N2 3.1726 -5.7245 1.1396 N.2 1 UNK1 0.1139 22 H -0.7996 1.5801 0.9946 H 1 UNK1 0.0252 23 H1 -0.8630 1.6769 -0.7488 H 1 UNK1 0.0252 24 H2 0.6746 1.7699 0.0760 H 1 UNK1 0.0252 25 H3 -1.1280 -0.6486 0.0073 H 1 UNK1 0.0561 26 H4 0.4096 -0.5556 0.8321 H 1 UNK1 0.0561 27 H5 1.2850 -4.1267 -3.6096 H 1 UNK1 0.0561 28 H6 2.8433 -3.3655 -3.3969 H 1 UNK1 0.0561 29 H7 0.9778 -2.9070 -5.7235 H 1 UNK1 0.0252 30 H8 2.4344 -3.8709 -5.7693 H 1 UNK1 0.0252 31 H9 2.5361 -2.1458 -5.5109 H 1 UNK1 0.0252 32 H10 2.7996 -4.6319 -1.9764 H 1 UNK1 0.1181 33 H11 1.5690 -5.0023 -0.7926 H 1 UNK1 0.1181 34 H12 7.4120 -5.9343 -0.9924 H 1 UNK1 0.0627 35 H13 8.9173 -7.0791 0.4993 H 1 UNK1 0.0618 36 H14 8.1456 -7.8779 2.6383 H 1 UNK1 0.0618 37 H15 5.8640 -7.5471 3.3202 H 1 UNK1 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 21 1 12 11 12 am 13 12 13 2 14 12 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 10 32 1 34 10 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 18 37 1 @MOLECULE FDBD02138 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5907 1.4778 1.0790 C.3 1 UNK1 0.0441 2 O 5.4489 0.7847 2.3206 O.3 1 UNK1 -0.3266 3 P 4.3401 -0.3564 2.5662 P.3 1 UNK1 0.2343 4 S 4.8515 -1.9187 1.6883 S.2 1 UNK1 0.0033 5 O1 4.2085 -0.6462 4.1444 O.3 1 UNK1 -0.3266 6 C1 3.5523 -1.8009 4.6717 C.3 1 UNK1 0.0441 7 S1 2.4714 0.2997 1.8100 S.3 1 UNK1 -0.0016 8 C2 2.2341 1.8964 2.6376 C.3 1 UNK1 0.2292 9 N 1.8440 1.6707 4.0315 N.am 1 UNK1 0.0095 10 C3 0.5473 1.4341 4.3409 C.2 1 UNK1 0.4438 11 O2 -0.3131 1.4033 3.4803 O.2 1 UNK1 -0.2114 12 C4 0.2193 1.2153 5.7580 C.ar 1 UNK1 0.1187 13 C5 -1.0859 0.9639 6.1771 C.ar 1 UNK1 -0.0426 14 C6 -1.3436 0.7648 7.5156 C.ar 1 UNK1 -0.0608 15 C7 -0.3146 0.8129 8.4471 C.ar 1 UNK1 -0.0597 16 C8 0.9811 1.0597 8.0540 C.ar 1 UNK1 -0.0334 17 C9 1.2681 1.2649 6.7019 C.ar 1 UNK1 0.1085 18 N1 2.5331 1.5109 6.2790 N.2 1 UNK1 -0.0904 19 N2 2.8116 1.6942 5.0395 N.2 1 UNK1 0.1139 20 H 6.3895 2.1856 1.1549 H 1 UNK1 0.0528 21 H1 4.6799 1.9910 0.8510 H 1 UNK1 0.0528 22 H2 5.8088 0.7758 0.3015 H 1 UNK1 0.0528 23 H3 3.5911 -1.7762 5.7407 H 1 UNK1 0.0528 24 H4 4.0432 -2.6831 4.3173 H 1 UNK1 0.0528 25 H5 2.5312 -1.8081 4.3519 H 1 UNK1 0.0528 26 H6 1.4654 2.4470 2.1368 H 1 UNK1 0.1181 27 H7 3.1478 2.4525 2.6085 H 1 UNK1 0.1181 28 H8 -1.8543 0.9271 5.4892 H 1 UNK1 0.0627 29 H9 -2.3091 0.5784 7.8287 H 1 UNK1 0.0618 30 H10 -0.5241 0.6617 9.4462 H 1 UNK1 0.0618 31 H11 1.7377 1.0931 8.7550 H 1 UNK1 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 19 1 10 9 10 am 11 10 11 2 12 10 12 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 1 20 18 19 2 21 1 20 1 22 1 21 1 23 1 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 8 26 1 28 8 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBD02139 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2794 0.7151 -1.4411 C.3 1 UNK1 -0.0411 2 C1 -0.3738 -0.7589 -1.0418 C.3 1 UNK1 0.0525 3 O 0.7016 -1.4845 -1.6411 O.3 1 UNK1 -0.3236 4 P 0.9623 -3.0497 -1.3688 P.3 1 UNK1 0.2309 5 S -0.6570 -3.9697 -1.4340 S.2 1 UNK1 0.0032 6 O1 1.9559 -3.6319 -2.4940 O.3 1 UNK1 -0.3236 7 C2 2.1388 -5.0306 -2.7224 C.3 1 UNK1 0.0525 8 C3 3.1457 -5.2348 -3.8561 C.3 1 UNK1 -0.0411 9 S1 1.8394 -3.2976 0.5452 S.3 1 UNK1 -0.0496 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK1 0.1018 11 C5 -0.6446 -3.1756 1.6839 C.3 1 UNK1 0.0514 12 Cl -0.3474 -4.8951 2.1374 Cl 1 UNK1 -0.1226 13 N 1.2528 -2.3505 2.9880 N.am 1 UNK1 -0.2198 14 C6 1.9707 -3.3307 3.5656 C.2 1 UNK1 0.2548 15 O2 2.2474 -4.3993 3.0593 O.2 1 UNK1 -0.2695 16 C7 2.3664 -2.8893 4.9197 C.ar 1 UNK1 0.0494 17 C8 3.0946 -3.4622 5.9500 C.ar 1 UNK1 -0.0489 18 C9 3.2887 -2.7585 7.1283 C.ar 1 UNK1 -0.0610 19 C10 2.7611 -1.4901 7.2820 C.ar 1 UNK1 -0.0610 20 C11 2.0306 -0.9044 6.2599 C.ar 1 UNK1 -0.0489 21 C12 1.8284 -1.5960 5.0764 C.ar 1 UNK1 0.0494 22 C13 1.1281 -1.2932 3.8103 C.2 1 UNK1 0.2548 23 O3 0.5378 -0.2628 3.5557 O.2 1 UNK1 -0.2695 24 H -1.0846 1.2584 -0.9924 H 1 UNK1 0.0252 25 H1 -0.3410 0.8008 -2.5059 H 1 UNK1 0.0252 26 H2 0.6534 1.1168 -1.1043 H 1 UNK1 0.0252 27 H3 -1.3066 -1.1607 -1.3786 H 1 UNK1 0.0561 28 H4 -0.3123 -0.8447 0.0230 H 1 UNK1 0.0561 29 H5 1.2029 -5.4733 -2.9926 H 1 UNK1 0.0561 30 H6 2.5075 -5.4925 -1.8304 H 1 UNK1 0.0561 31 H7 2.7770 -4.7729 -4.7481 H 1 UNK1 0.0252 32 H8 3.2827 -6.2821 -4.0272 H 1 UNK1 0.0252 33 H9 4.0816 -4.7921 -3.5859 H 1 UNK1 0.0252 34 H10 0.5240 -1.4326 1.2669 H 1 UNK1 0.0637 35 H11 -1.1096 -3.1359 0.7210 H 1 UNK1 0.0457 36 H12 -1.2869 -2.7214 2.4092 H 1 UNK1 0.0457 37 H13 3.4908 -4.4088 5.8405 H 1 UNK1 0.0625 38 H14 3.8309 -3.1845 7.8962 H 1 UNK1 0.0618 39 H15 2.9121 -0.9757 8.1638 H 1 UNK1 0.0618 40 H16 1.6390 0.0428 6.3799 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 10 13 1 12 11 12 1 13 13 22 am 14 13 14 am 15 14 15 2 16 14 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 1 24 22 23 2 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 8 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE FDBD02140 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.1263 -1.1521 -3.1542 C.3 1 UNK1 0.0441 2 O 2.3262 -1.1331 -1.9704 O.3 1 UNK1 -0.3267 3 P 0.7204 -1.0194 -1.9990 P.3 1 UNK1 0.2301 4 S -0.0080 -2.6471 -2.5401 S.2 1 UNK1 0.0032 5 O1 0.1820 -0.6535 -0.5266 O.3 1 UNK1 -0.3267 6 C1 -1.1886 -0.7850 -0.1441 C.3 1 UNK1 0.0441 7 S1 0.1438 0.5002 -3.3602 S.3 1 UNK1 -0.0542 8 C2 0.7893 2.0082 -2.5857 C.3 1 UNK1 0.0773 9 N 2.2389 2.0780 -2.7860 N.am 1 UNK1 -0.2237 10 C3 3.1525 1.7171 -1.8670 C.2 1 UNK1 0.2546 11 O2 2.9102 1.2889 -0.7567 O.2 1 UNK1 -0.2695 12 C4 4.5008 1.9288 -2.4348 C.ar 1 UNK1 0.0494 13 C5 5.7900 1.7390 -1.9636 C.ar 1 UNK1 -0.0489 14 C6 6.8705 2.0467 -2.7754 C.ar 1 UNK1 -0.0610 15 C7 6.6705 2.5413 -4.0506 C.ar 1 UNK1 -0.0610 16 C8 5.3866 2.7363 -4.5353 C.ar 1 UNK1 -0.0489 17 C9 4.2968 2.4331 -3.7351 C.ar 1 UNK1 0.0494 18 C10 2.8315 2.5060 -3.9153 C.2 1 UNK1 0.2546 19 O3 2.2585 2.8895 -4.9151 O.2 1 UNK1 -0.2695 20 H 4.1589 -1.2331 -2.8855 H 1 UNK1 0.0528 21 H1 2.9708 -0.2476 -3.7044 H 1 UNK1 0.0528 22 H2 2.8484 -1.9898 -3.7591 H 1 UNK1 0.0528 23 H3 -1.3046 -0.4841 0.8762 H 1 UNK1 0.0528 24 H4 -1.4927 -1.8052 -0.2519 H 1 UNK1 0.0528 25 H5 -1.7948 -0.1641 -0.7702 H 1 UNK1 0.0528 26 H6 0.5745 1.9909 -1.5376 H 1 UNK1 0.0589 27 H7 0.3261 2.8640 -3.0306 H 1 UNK1 0.0589 28 H8 5.9450 1.3701 -1.0123 H 1 UNK1 0.0625 29 H9 7.8310 1.9056 -2.4253 H 1 UNK1 0.0618 30 H10 7.4827 2.7669 -4.6459 H 1 UNK1 0.0618 31 H11 5.2430 3.1057 -5.4881 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 18 am 10 9 10 am 11 10 11 2 12 10 12 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 1 20 18 19 2 21 1 20 1 22 1 21 1 23 1 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 8 26 1 28 8 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBD02141 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.3020 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.3626 5 S -0.6312 -2.9423 -1.2501 S.2 1 UNK1 0.0363 6 O1 -1.4152 -2.6870 1.4674 O.3 1 UNK1 -0.3020 7 C2 -1.3309 -4.0919 1.7149 C.3 1 UNK1 0.0548 8 C3 -1.0583 -4.3325 3.2010 C.3 1 UNK1 -0.0410 9 O2 -3.2461 -2.2667 -0.3720 O.3 1 UNK1 -0.4049 10 C4 -3.5724 -3.5382 -0.7171 C.ar 1 UNK1 0.2616 11 C5 -3.5357 -4.1000 -2.0161 C.ar 1 UNK1 0.0487 12 C6 -3.9508 -5.3882 -1.8273 C.ar 1 UNK1 0.1710 13 C7 -4.0993 -6.4331 -2.8630 C.ar 1 UNK1 0.0201 14 C8 -3.7970 -6.1473 -4.1951 C.ar 1 UNK1 -0.0510 15 C9 -3.9378 -7.1266 -5.1566 C.ar 1 UNK1 -0.0611 16 C10 -4.3776 -8.3897 -4.8026 C.ar 1 UNK1 -0.0617 17 C11 -4.6789 -8.6795 -3.4837 C.ar 1 UNK1 -0.0611 18 C12 -4.5369 -7.7108 -2.5117 C.ar 1 UNK1 -0.0510 19 O3 -4.1965 -5.5161 -0.5109 O.2 1 UNK1 -0.3511 20 N -3.9771 -4.4874 0.0850 N.ar 1 UNK1 -0.0392 21 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 22 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 23 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 24 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0562 25 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0562 26 H5 -0.5350 -4.5092 1.1342 H 1 UNK1 0.0562 27 H6 -2.2543 -4.5582 1.4416 H 1 UNK1 0.0562 28 H7 -0.1349 -3.8662 3.4743 H 1 UNK1 0.0252 29 H8 -0.9952 -5.3844 3.3863 H 1 UNK1 0.0252 30 H9 -1.8542 -3.9152 3.7818 H 1 UNK1 0.0252 31 H10 -3.2598 -3.6433 -2.8994 H 1 UNK1 0.0710 32 H11 -3.4689 -5.2055 -4.4604 H 1 UNK1 0.0625 33 H12 -3.7146 -6.9165 -6.1420 H 1 UNK1 0.0618 34 H13 -4.4814 -9.1189 -5.5255 H 1 UNK1 0.0618 35 H14 -5.0106 -9.6223 -3.2265 H 1 UNK1 0.0618 36 H15 -4.7538 -7.9306 -1.5270 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 20 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 19 ar 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 19 20 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 11 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 @MOLECULE FDBD02142 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0645 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0464 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0030 4 S 0.7428 -2.3113 -1.2668 S.3 1 UNK1 -0.0591 5 P -1.2508 -2.8124 -1.7851 P.3 1 UNK1 0.3152 6 O -2.1775 -2.2617 -0.7710 O.2 1 UNK1 -0.2668 7 O1 -1.6028 -2.1904 -3.2278 O.3 1 UNK1 -0.3131 8 C3 -0.8844 -2.5265 -4.4165 C.3 1 UNK1 0.0535 9 C4 -1.4749 -1.7616 -5.6027 C.3 1 UNK1 -0.0411 10 S1 -1.4536 -4.9215 -1.8563 S.3 1 UNK1 -0.0512 11 C5 -3.1959 -5.1489 -2.3074 C.3 1 UNK1 0.0640 12 C6 -3.3813 -4.8351 -3.7696 C.ar 1 UNK1 0.1477 13 C7 -3.2868 -5.7046 -4.8039 C.ar 1 UNK1 0.0040 14 C8 -3.5457 -4.9092 -5.9437 C.ar 1 UNK1 0.0808 15 C9 -3.5700 -5.3687 -7.3787 C.3 1 UNK1 -0.0191 16 N -3.7597 -3.7013 -5.5080 N.ar 1 UNK1 -0.0833 17 O2 -3.6779 -3.6417 -4.3030 O.2 1 UNK1 -0.3586 18 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 19 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 20 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 21 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0271 22 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0271 23 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0381 24 H6 0.2007 -0.1430 -2.1236 H 1 UNK1 0.0381 25 H7 -0.9633 -3.5785 -4.5955 H 1 UNK1 0.0562 26 H8 0.1454 -2.2611 -4.2980 H 1 UNK1 0.0562 27 H9 -2.5047 -2.0270 -5.7212 H 1 UNK1 0.0252 28 H10 -0.9370 -2.0133 -6.4928 H 1 UNK1 0.0252 29 H11 -1.3960 -0.7096 -5.4237 H 1 UNK1 0.0252 30 H12 -3.8046 -4.4922 -1.7217 H 1 UNK1 0.0462 31 H13 -3.4832 -6.1626 -2.1209 H 1 UNK1 0.0462 32 H14 -3.0749 -6.7140 -4.7682 H 1 UNK1 0.0671 33 H15 -3.3565 -6.4163 -7.4214 H 1 UNK1 0.0294 34 H16 -2.8327 -4.8314 -7.9378 H 1 UNK1 0.0294 35 H17 -4.5380 -5.1847 -7.7958 H 1 UNK1 0.0294 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 12 1 12 12 17 ar 13 12 13 ar 14 13 14 ar 15 14 15 1 16 14 16 ar 17 16 17 ar 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 9 29 1 30 11 30 1 31 11 31 1 32 13 32 1 33 15 33 1 34 15 34 1 35 15 35 1 @MOLECULE FDBD02143 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3627 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4035 10 C4 3.2605 -1.9834 -2.2446 C.ar 1 UNK1 0.2782 11 C5 3.9252 -0.7608 -2.2260 C.ar 1 UNK1 0.2000 12 C6 5.2006 -0.9837 -1.7253 C.ar 1 UNK1 0.3577 13 N 6.2394 -0.1683 -1.4975 N.ar 1 UNK1 -0.1911 14 C7 7.3642 -0.6336 -1.0070 C.ar 1 UNK1 0.0402 15 C8 7.4965 -1.9982 -0.7127 C.ar 1 UNK1 0.0260 16 C9 6.4530 -2.8334 -0.9386 C.ar 1 UNK1 0.2151 17 C10 6.5713 -4.3037 -0.6298 C.3 1 UNK1 0.0236 18 N1 5.2936 -2.3254 -1.4489 N.ar 1 UNK1 -0.0515 19 N2 4.0679 -2.9145 -1.7790 N.ar 1 UNK1 -0.1189 20 Cl 3.2769 0.7664 -2.7369 Cl 1 UNK1 -0.0692 21 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 26 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 27 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 28 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 29 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 30 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 31 H10 8.1548 0.0076 -0.8371 H 1 UNK1 0.0834 32 H11 8.3813 -2.3637 -0.3272 H 1 UNK1 0.0696 33 H12 7.5467 -4.5091 -0.2407 H 1 UNK1 0.0337 34 H13 6.4179 -4.8696 -1.5249 H 1 UNK1 0.0337 35 H14 5.8333 -4.5763 0.0954 H 1 UNK1 0.0337 36 H15 3.8454 -3.8684 -1.6796 H 1 UNK1 0.2410 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 ar 11 10 11 ar 12 11 12 ar 13 11 20 1 14 12 18 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 1 20 16 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 14 31 1 33 15 32 1 34 17 33 1 35 17 34 1 36 17 35 1 37 19 36 1 @MOLECULE FDBD02144 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6477 1.5122 0.4586 C.3 1 UNK1 -0.0306 2 C1 -0.6398 -0.0178 0.4633 C.3 1 UNK1 0.0900 3 O 0.2750 -0.4940 1.4855 O.3 1 UNK1 -0.4613 4 C2 0.3995 -1.8289 1.6212 C.2 1 UNK1 0.3468 5 O1 -0.2389 -2.5746 0.9050 O.2 1 UNK1 -0.2447 6 C3 1.3102 -2.3845 2.6386 C.ar 1 UNK1 0.1460 7 C4 1.9474 -1.5522 3.5397 C.ar 1 UNK1 0.2200 8 N 2.7798 -2.0993 4.4643 N.ar 1 UNK1 -0.0546 9 C5 2.9761 -3.4583 4.4922 C.ar 1 UNK1 0.3390 10 C6 3.8624 -3.7173 5.5259 C.ar 1 UNK1 0.0980 11 C7 4.1928 -2.4980 6.1145 C.ar 1 UNK1 0.2596 12 N1 3.5519 -1.5352 5.4867 N.ar 1 UNK1 -0.1206 13 O2 5.0385 -2.3307 7.1649 O.3 1 UNK1 -0.4048 14 P 6.5749 -2.1062 6.7392 P.3 1 UNK1 0.3626 15 S 6.6583 -0.8830 5.3358 S.2 1 UNK1 0.0363 16 O3 7.4026 -1.5368 7.9973 O.3 1 UNK1 -0.3020 17 C8 8.6974 -0.9450 7.8736 C.3 1 UNK1 0.0548 18 C9 9.1950 -0.5134 9.2546 C.3 1 UNK1 -0.0410 19 O4 7.2115 -3.5079 6.2680 O.3 1 UNK1 -0.3020 20 C10 6.9160 -4.1123 5.0073 C.3 1 UNK1 0.0548 21 C11 7.6844 -5.4292 4.8804 C.3 1 UNK1 -0.0410 22 N2 2.3553 -4.2625 3.6155 N.ar 1 UNK1 -0.1884 23 C12 1.5410 -3.7793 2.7115 C.ar 1 UNK1 0.0646 24 C13 0.8582 -4.7073 1.7401 C.3 1 UNK1 -0.0211 25 H -1.3218 1.8631 -0.2946 H 1 UNK1 0.0262 26 H1 0.3380 1.8733 0.2514 H 1 UNK1 0.0262 27 H2 -0.9648 1.8702 1.4158 H 1 UNK1 0.0262 28 H3 -0.3227 -0.3758 -0.4939 H 1 UNK1 0.0695 29 H4 -1.6255 -0.3789 0.6705 H 1 UNK1 0.0695 30 H5 1.7936 -0.5321 3.5108 H 1 UNK1 0.1415 31 H6 4.2141 -4.6454 5.8086 H 1 UNK1 0.0757 32 H7 3.6065 -0.5758 5.7009 H 1 UNK1 0.2409 33 H8 8.6392 -0.0904 7.2324 H 1 UNK1 0.0562 34 H9 9.3772 -1.6583 7.4565 H 1 UNK1 0.0562 35 H10 8.5152 0.1999 9.6718 H 1 UNK1 0.0252 36 H11 10.1645 -0.0703 9.1619 H 1 UNK1 0.0252 37 H12 9.2532 -1.3680 9.8959 H 1 UNK1 0.0252 38 H13 7.2078 -3.4516 4.2179 H 1 UNK1 0.0562 39 H14 5.8655 -4.3046 4.9415 H 1 UNK1 0.0562 40 H15 8.7349 -5.2369 4.9462 H 1 UNK1 0.0252 41 H16 7.4631 -5.8817 3.9364 H 1 UNK1 0.0252 42 H17 7.3926 -6.0899 5.6698 H 1 UNK1 0.0252 43 H18 0.2358 -4.1387 1.0811 H 1 UNK1 0.0293 44 H19 0.2581 -5.4099 2.2797 H 1 UNK1 0.0293 45 H20 1.5958 -5.2322 1.1698 H 1 UNK1 0.0293 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 23 ar 7 6 7 ar 8 7 8 ar 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 9 22 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 17 14 15 2 18 14 16 1 19 14 19 1 20 16 17 1 21 17 18 1 22 19 20 1 23 20 21 1 24 22 23 ar 25 23 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 7 30 1 32 10 31 1 33 12 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 24 43 1 45 24 44 1 46 24 45 1 @MOLECULE FDBD02145 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4064 10 C4 3.2584 -1.9837 -2.2453 C.ar 1 UNK1 0.2421 11 C5 3.8028 -0.7054 -2.2804 C.ar 1 UNK1 0.1042 12 C6 5.1039 -0.5145 -1.8458 C.ar 1 UNK1 -0.0169 13 C7 5.8177 -1.6147 -1.3893 C.ar 1 UNK1 0.0793 14 C8 5.2121 -2.8581 -1.3826 C.ar 1 UNK1 0.1513 15 Cl 6.0965 -4.2394 -0.8137 Cl 1 UNK1 -0.0603 16 N 3.9675 -3.0066 -1.7986 N.ar 1 UNK1 -0.1983 17 Cl1 7.4522 -1.4315 -0.8337 Cl 1 UNK1 -0.0804 18 Cl2 2.8644 0.6343 -2.8618 Cl 1 UNK1 -0.0780 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 29 H10 5.5331 0.4239 -1.8609 H 1 UNK1 0.0649 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 16 ar 11 10 11 ar 12 11 12 ar 13 11 18 1 14 12 13 ar 15 13 14 ar 16 13 17 1 17 14 15 1 18 14 16 ar 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 12 29 1 @MOLECULE FDBD02146 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3621 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4065 8 C2 -1.0892 -2.5935 -1.4994 C.ar 1 UNK1 0.2421 9 C3 -2.1389 -2.4841 -0.5952 C.ar 1 UNK1 0.1042 10 C4 -3.4349 -2.6891 -1.0387 C.ar 1 UNK1 -0.0169 11 C5 -3.6356 -2.9978 -2.3775 C.ar 1 UNK1 0.0793 12 C6 -2.5434 -3.0904 -3.2211 C.ar 1 UNK1 0.1513 13 Cl -2.7843 -3.4759 -4.8965 Cl 1 UNK1 -0.0603 14 N -1.3199 -2.8839 -2.7687 N.ar 1 UNK1 -0.1983 15 Cl1 -5.2394 -3.2651 -2.9858 Cl 1 UNK1 -0.0804 16 Cl2 -1.8298 -2.0961 1.0684 Cl 1 UNK1 -0.0780 17 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 18 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 19 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 20 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 21 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 22 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 23 H6 -4.2332 -2.6141 -0.3889 H 1 UNK1 0.0649 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 14 ar 9 8 9 ar 10 9 10 ar 11 9 16 1 12 10 11 ar 13 11 12 ar 14 11 15 1 15 12 13 1 16 12 14 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 10 23 1 @MOLECULE FDBD02147 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3615 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3020 7 C2 2.2538 -4.0355 0.3144 C.3 1 UNK1 0.0548 8 C3 3.4104 -4.2506 -0.6639 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.4230 10 C4 1.2543 -3.4976 3.4702 C.ar 1 UNK1 0.1656 11 C5 0.0792 -3.9487 4.0623 C.ar 1 UNK1 0.0732 12 N 0.0176 -5.1963 4.4977 N.ar 1 UNK1 -0.2361 13 C6 1.0496 -6.0068 4.3763 C.ar 1 UNK1 0.1345 14 C7 0.9344 -7.4201 4.8866 C.3 1 UNK1 0.0220 15 C8 -0.2025 -8.1356 4.1543 C.3 1 UNK1 -0.0531 16 C9 2.2490 -8.1616 4.6360 C.3 1 UNK1 -0.0531 17 C10 0.6397 -7.3978 6.3878 C.3 1 UNK1 -0.0531 18 N1 2.1795 -5.6170 3.8211 N.ar 1 UNK1 -0.2361 19 C11 2.3182 -4.3862 3.3561 C.ar 1 UNK1 0.0732 20 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H5 1.3637 -4.4767 -0.0831 H 1 UNK1 0.0562 26 H6 2.4903 -4.4928 1.2524 H 1 UNK1 0.0562 27 H7 3.1739 -3.7933 -1.6019 H 1 UNK1 0.0252 28 H8 3.5656 -5.2995 -0.8076 H 1 UNK1 0.0252 29 H9 4.3005 -3.8095 -0.2664 H 1 UNK1 0.0252 30 H10 -0.7327 -3.3193 4.1605 H 1 UNK1 0.0868 31 H11 0.0036 -8.1512 3.1044 H 1 UNK1 0.0239 32 H12 -1.1218 -7.6170 4.3296 H 1 UNK1 0.0239 33 H13 -0.2844 -9.1390 4.5167 H 1 UNK1 0.0239 34 H14 2.4551 -8.1772 3.5862 H 1 UNK1 0.0239 35 H15 2.1672 -9.1650 4.9984 H 1 UNK1 0.0239 36 H16 3.0440 -7.6611 5.1482 H 1 UNK1 0.0239 37 H17 -0.2797 -6.8792 6.5631 H 1 UNK1 0.0239 38 H18 1.4348 -6.8973 6.9000 H 1 UNK1 0.0239 39 H19 0.5579 -8.4012 6.7502 H 1 UNK1 0.0239 40 H20 3.2029 -4.0898 2.9151 H 1 UNK1 0.0868 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 1 15 13 18 ar 16 14 15 1 17 14 16 1 18 14 17 1 19 18 19 ar 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 11 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 19 40 1 @MOLECULE FDBD02148 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4079 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK1 0.2256 11 C5 3.8201 -0.7091 -2.2734 C.ar 1 UNK1 0.0214 12 C6 5.1207 -0.5569 -1.8320 C.ar 1 UNK1 0.0453 13 C7 5.7755 0.8004 -1.8409 C.3 1 UNK1 -0.0221 14 N 5.7849 -1.6193 -1.4004 N.ar 1 UNK1 -0.2367 15 C8 5.2230 -2.8110 -1.3874 C.ar 1 UNK1 0.1356 16 C9 6.0173 -3.9902 -0.8877 C.3 1 UNK1 0.0134 17 C10 5.3049 -4.6122 0.3150 C.3 1 UNK1 -0.0557 18 C11 6.1402 -5.0313 -2.0021 C.3 1 UNK1 -0.0557 19 N1 3.9836 -2.9992 -1.7942 N.ar 1 UNK1 -0.1974 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 30 H10 3.2794 0.1008 -2.6149 H 1 UNK1 0.0689 31 H11 5.0869 1.5261 -2.2205 H 1 UNK1 0.0293 32 H12 6.6446 0.7730 -2.4644 H 1 UNK1 0.0293 33 H13 6.0599 1.0657 -0.8441 H 1 UNK1 0.0293 34 H14 6.9935 -3.6644 -0.5947 H 1 UNK1 0.0374 35 H15 4.3287 -4.9380 0.0220 H 1 UNK1 0.0236 36 H16 5.2189 -3.8841 1.0943 H 1 UNK1 0.0236 37 H17 5.8688 -5.4495 0.6698 H 1 UNK1 0.0236 38 H18 5.1640 -5.3571 -2.2951 H 1 UNK1 0.0236 39 H19 6.7041 -5.8686 -1.6474 H 1 UNK1 0.0236 40 H20 6.6384 -4.5963 -2.8432 H 1 UNK1 0.0236 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 ar 16 15 16 1 17 15 19 ar 18 16 17 1 19 16 18 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 @MOLECULE FDBD02149 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0584 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0047 3 C2 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 0.1364 4 N 0.0050 -0.7019 -2.3325 N.ar 1 UNK1 -0.1978 5 C3 0.5907 -1.1306 -3.4464 C.ar 1 UNK1 0.2215 6 C4 1.9628 -1.3550 -3.4443 C.ar 1 UNK1 0.0619 7 C5 2.6673 -1.1195 -2.2696 C.ar 1 UNK1 0.2290 8 N1 2.0096 -0.6860 -1.1981 N.ar 1 UNK1 -0.1975 9 O 4.0062 -1.3241 -2.2182 O.3 1 UNK1 -0.4078 10 P 4.8817 -0.0309 -2.6094 P.3 1 UNK1 0.3620 11 S 4.1854 1.4722 -1.7557 S.2 1 UNK1 0.0363 12 O1 6.4066 -0.2543 -2.1438 O.3 1 UNK1 -0.3050 13 C6 7.3585 0.8083 -2.0603 C.3 1 UNK1 0.0464 14 O2 4.8339 0.1872 -4.2039 O.3 1 UNK1 -0.3050 15 C7 3.6923 0.7134 -4.8835 C.3 1 UNK1 0.0464 16 O3 -0.1394 -1.3464 -4.5677 O.3 1 UNK1 -0.4765 17 C8 -1.5433 -1.0925 -4.4866 C.3 1 UNK1 0.0884 18 C9 -2.1944 -1.3901 -5.8388 C.3 1 UNK1 -0.0306 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0234 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0234 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0234 22 H3 -1.0017 -0.3745 0.0097 H 1 UNK1 0.0341 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0341 24 H5 2.4458 -1.6879 -4.2933 H 1 UNK1 0.0725 25 H6 8.2990 0.4195 -1.7299 H 1 UNK1 0.0529 26 H7 7.0122 1.5435 -1.3643 H 1 UNK1 0.0529 27 H8 7.4771 1.2575 -3.0242 H 1 UNK1 0.0529 28 H9 3.8950 0.7665 -5.9328 H 1 UNK1 0.0529 29 H10 3.4763 1.6933 -4.5120 H 1 UNK1 0.0529 30 H11 2.8508 0.0744 -4.7146 H 1 UNK1 0.0529 31 H12 -1.7060 -0.0664 -4.2305 H 1 UNK1 0.0694 32 H13 -1.9765 -1.7204 -3.7363 H 1 UNK1 0.0694 33 H14 -1.7612 -0.7622 -6.5891 H 1 UNK1 0.0262 34 H15 -3.2456 -1.2000 -5.7780 H 1 UNK1 0.0262 35 H16 -2.0317 -2.4162 -6.0949 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 16 1 8 6 7 ar 9 7 8 ar 10 7 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 10 14 1 15 12 13 1 16 14 15 1 17 16 17 1 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 6 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 17 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 35 1 @MOLECULE FDBD02150 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0884 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.4765 4 C2 0.7765 -1.8064 -1.3357 C.ar 1 UNK1 0.2215 5 C3 1.4184 -2.3337 -2.4506 C.ar 1 UNK1 0.0619 6 C4 1.5011 -3.7159 -2.5710 C.ar 1 UNK1 0.2290 7 N 0.9672 -4.4798 -1.6224 N.ar 1 UNK1 -0.1972 8 C5 0.3667 -3.9425 -0.5802 C.ar 1 UNK1 0.1392 9 C6 -0.2238 -4.8466 0.4710 C.3 1 UNK1 0.0135 10 C7 0.4422 -4.5641 1.8192 C.3 1 UNK1 -0.0557 11 C8 -1.7276 -4.5869 0.5807 C.3 1 UNK1 -0.0557 12 N1 0.2725 -2.6370 -0.4280 N.ar 1 UNK1 -0.1975 13 O1 2.1168 -4.2771 -3.6402 O.3 1 UNK1 -0.4078 14 P 3.6917 -4.5353 -3.4280 P.3 1 UNK1 0.3620 15 S 4.4690 -3.0297 -2.6522 S.2 1 UNK1 0.0363 16 O2 3.9018 -5.8059 -2.4617 O.3 1 UNK1 -0.3050 17 C9 5.1485 -6.1065 -1.8313 C.3 1 UNK1 0.0464 18 O3 4.3849 -4.8236 -4.8522 O.3 1 UNK1 -0.3050 19 C10 5.7994 -4.7832 -5.0517 C.3 1 UNK1 0.0464 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0262 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0262 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0262 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0694 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0694 25 H5 1.8231 -1.7146 -3.1703 H 1 UNK1 0.0725 26 H6 -0.0571 -5.8676 0.1978 H 1 UNK1 0.0374 27 H7 0.2755 -3.5431 2.0924 H 1 UNK1 0.0236 28 H8 1.4939 -4.7457 1.7425 H 1 UNK1 0.0236 29 H9 0.0229 -5.2060 2.5656 H 1 UNK1 0.0236 30 H10 -1.8942 -3.5659 0.8539 H 1 UNK1 0.0236 31 H11 -2.1469 -5.2288 1.3271 H 1 UNK1 0.0236 32 H12 -2.1934 -4.7844 -0.3621 H 1 UNK1 0.0236 33 H13 5.0451 -6.9930 -1.2410 H 1 UNK1 0.0529 34 H14 5.4358 -5.2903 -1.2018 H 1 UNK1 0.0529 35 H15 5.8981 -6.2613 -2.5790 H 1 UNK1 0.0529 36 H16 6.0219 -5.0070 -6.0741 H 1 UNK1 0.0529 37 H17 6.2698 -5.5056 -4.4179 H 1 UNK1 0.0529 38 H18 6.1656 -3.8067 -4.8125 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 12 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 13 1 9 7 8 ar 10 8 9 1 11 8 12 ar 12 9 10 1 13 9 11 1 14 13 14 1 15 14 15 2 16 14 16 1 17 14 18 1 18 16 17 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 5 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 11 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE FDBD02151 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4078 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK1 0.2283 11 C5 3.8193 -0.7087 -2.2737 C.ar 1 UNK1 0.0216 12 C6 5.1198 -0.5529 -1.8331 C.ar 1 UNK1 0.0486 13 C7 5.7703 0.8064 -1.8439 C.3 1 UNK1 -0.0220 14 N 5.7879 -1.6120 -1.4006 N.ar 1 UNK1 -0.2000 15 C8 5.2270 -2.8100 -1.3861 C.ar 1 UNK1 0.3210 16 N1 3.9827 -2.9994 -1.7944 N.ar 1 UNK1 -0.1593 17 O3 5.9427 -3.8687 -0.9371 O.3 1 UNK1 -0.4657 18 C9 5.2917 -5.1408 -0.9416 C.3 1 UNK1 0.0819 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 29 H10 3.2772 0.1002 -2.6154 H 1 UNK1 0.0689 30 H11 5.0792 1.5295 -2.2240 H 1 UNK1 0.0293 31 H12 6.6392 0.7810 -2.4678 H 1 UNK1 0.0293 32 H13 6.0544 1.0738 -0.8476 H 1 UNK1 0.0293 33 H14 5.9617 -5.8856 -0.5658 H 1 UNK1 0.0661 34 H15 5.0048 -5.3911 -1.9416 H 1 UNK1 0.0661 35 H16 4.4212 -5.0982 -0.3208 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 16 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 ar 16 15 16 ar 17 15 17 1 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 18 33 1 34 18 34 1 35 18 35 1 @MOLECULE FDBD02152 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0120 3 N -1.3723 -0.5112 0.0124 N.pl3 1 UNK1 -0.3001 4 C2 -2.0716 -0.7579 -1.2510 C.3 1 UNK1 0.0120 5 C3 -1.8159 -2.1971 -1.7029 C.3 1 UNK1 -0.0493 6 C4 -2.0101 -0.7571 1.2158 C.ar 1 UNK1 0.2211 7 N1 -3.2512 -1.2206 1.2064 N.ar 1 UNK1 -0.2194 8 C5 -3.8932 -1.4677 2.3380 C.ar 1 UNK1 0.0469 9 C6 -5.3047 -1.9953 2.3136 C.3 1 UNK1 -0.0221 10 C7 -3.2542 -1.2368 3.5419 C.ar 1 UNK1 0.0215 11 C8 -1.9486 -0.7490 3.5192 C.ar 1 UNK1 0.2268 12 N2 -1.3627 -0.5284 2.3485 N.ar 1 UNK1 -0.1790 13 O -1.2850 -0.5080 4.6759 O.3 1 UNK1 -0.4079 14 P -0.4496 -1.7694 5.2266 P.3 1 UNK1 0.3625 15 S 0.4858 -2.5568 3.8202 S.2 1 UNK1 0.0363 16 O1 0.5898 -1.2747 6.3521 O.3 1 UNK1 -0.3020 17 C9 1.6799 -2.0766 6.8112 C.3 1 UNK1 0.0548 18 C10 2.4648 -1.3086 7.8765 C.3 1 UNK1 -0.0410 19 O2 -1.4619 -2.8453 5.8667 O.3 1 UNK1 -0.3020 20 C11 -2.2928 -3.6983 5.0767 C.3 1 UNK1 0.0548 21 C12 -3.1261 -4.5930 5.9965 C.3 1 UNK1 -0.0410 22 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0245 23 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0245 24 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 25 H3 0.5196 -0.3585 0.8689 H 1 UNK1 0.0462 26 H4 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0462 27 H5 -1.7108 -0.0805 -1.9966 H 1 UNK1 0.0462 28 H6 -3.1221 -0.6090 -1.1122 H 1 UNK1 0.0462 29 H7 -0.7654 -2.3460 -1.8417 H 1 UNK1 0.0245 30 H8 -2.3267 -2.3773 -2.6257 H 1 UNK1 0.0245 31 H9 -2.1767 -2.8745 -0.9573 H 1 UNK1 0.0245 32 H10 -5.6256 -2.1085 1.2992 H 1 UNK1 0.0293 33 H11 -5.9513 -1.3077 2.8176 H 1 UNK1 0.0293 34 H12 -5.3393 -2.9443 2.8067 H 1 UNK1 0.0293 35 H13 -3.7330 -1.4214 4.4373 H 1 UNK1 0.0689 36 H14 2.3251 -2.3059 5.9890 H 1 UNK1 0.0562 37 H15 1.3020 -2.9848 7.2322 H 1 UNK1 0.0562 38 H16 2.8427 -0.4004 7.4555 H 1 UNK1 0.0252 39 H17 3.2810 -1.9091 8.2202 H 1 UNK1 0.0252 40 H18 1.8197 -1.0793 8.6987 H 1 UNK1 0.0252 41 H19 -1.6804 -4.3077 4.4455 H 1 UNK1 0.0562 42 H20 -2.9446 -3.1019 4.4731 H 1 UNK1 0.0562 43 H21 -2.4743 -5.1895 6.6001 H 1 UNK1 0.0252 44 H22 -3.7482 -5.2317 5.4049 H 1 UNK1 0.0252 45 H23 -3.7385 -3.9836 6.6278 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 12 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 10 8 10 ar 11 10 11 ar 12 11 12 ar 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 14 19 1 18 16 17 1 19 17 18 1 20 19 20 1 21 20 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 5 31 1 32 9 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @MOLECULE FDBD02153 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0120 3 N 0.6878 -0.4765 -1.2033 N.pl3 1 UNK1 -0.3001 4 C2 2.1353 -0.7012 -1.1821 C.3 1 UNK1 0.0120 5 C3 2.4212 -2.1448 -0.7635 C.3 1 UNK1 -0.0493 6 C4 -0.0319 -0.7106 -2.3620 C.ar 1 UNK1 0.2211 7 N1 0.6038 -1.1428 -3.4412 N.ar 1 UNK1 -0.2194 8 C5 -0.0516 -1.3776 -4.5678 C.ar 1 UNK1 0.0469 9 C6 0.6830 -1.8695 -5.7882 C.3 1 UNK1 -0.0221 10 C7 -1.4172 -1.1670 -4.6118 C.ar 1 UNK1 0.0215 11 C8 -2.0576 -0.7121 -3.4603 C.ar 1 UNK1 0.2268 12 N2 -1.3399 -0.5021 -2.3633 N.ar 1 UNK1 -0.1790 13 O -3.3947 -0.4919 -3.4591 O.3 1 UNK1 -0.4079 14 P -4.2694 -1.7758 -3.0364 P.3 1 UNK1 0.3620 15 S -3.5066 -2.5814 -1.5391 S.2 1 UNK1 0.0363 16 O1 -5.7713 -1.3112 -2.6893 O.3 1 UNK1 -0.3050 17 C9 -6.7011 -2.1418 -1.9910 C.3 1 UNK1 0.0464 18 O2 -4.3012 -2.8282 -4.2544 O.3 1 UNK1 -0.3050 19 C10 -3.1885 -3.6573 -4.5959 C.3 1 UNK1 0.0464 20 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0245 21 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 22 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0245 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0462 24 H4 0.5196 -0.3585 0.8689 H 1 UNK1 0.0462 25 H5 2.5902 -0.0305 -0.4834 H 1 UNK1 0.0462 26 H6 2.5377 -0.5265 -2.1580 H 1 UNK1 0.0462 27 H7 2.0188 -2.3195 0.2124 H 1 UNK1 0.0245 28 H8 3.4784 -2.3089 -0.7480 H 1 UNK1 0.0245 29 H9 1.9663 -2.8155 -1.4622 H 1 UNK1 0.0245 30 H10 1.7237 -1.9711 -5.5612 H 1 UNK1 0.0293 31 H11 0.5589 -1.1676 -6.5862 H 1 UNK1 0.0293 32 H12 0.2880 -2.8190 -6.0837 H 1 UNK1 0.0293 33 H13 -1.9505 -1.3426 -5.4777 H 1 UNK1 0.0689 34 H14 -7.6290 -1.6212 -1.8775 H 1 UNK1 0.0529 35 H15 -6.3078 -2.3843 -1.0259 H 1 UNK1 0.0529 36 H16 -6.8627 -3.0418 -2.5467 H 1 UNK1 0.0529 37 H17 -3.4447 -4.2704 -5.4346 H 1 UNK1 0.0529 38 H18 -2.9384 -4.2797 -3.7623 H 1 UNK1 0.0529 39 H19 -2.3493 -3.0426 -4.8466 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 12 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 10 8 10 ar 11 10 11 ar 12 11 12 ar 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 14 18 1 18 16 17 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 4 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 9 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 19 37 1 38 19 38 1 39 19 39 1 @MOLECULE FDBD02154 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0488 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0197 3 N 0.6878 -0.4765 -1.2033 N.am 1 UNK1 -0.2407 4 C2 2.0195 -0.6832 -1.1838 C.2 1 UNK1 0.2188 5 O 2.5871 -1.0743 -2.1815 O.2 1 UNK1 -0.2755 6 C3 2.8031 -0.4283 0.0780 C.3 1 UNK1 0.0128 7 C4 -0.0346 -0.7115 -2.3665 C.ar 1 UNK1 0.2275 8 N1 0.6008 -1.1434 -3.4448 N.ar 1 UNK1 -0.2191 9 C5 -0.0541 -1.3784 -4.5716 C.ar 1 UNK1 0.0469 10 C6 0.6810 -1.8703 -5.7917 C.3 1 UNK1 -0.0221 11 C7 -1.4197 -1.1678 -4.6158 C.ar 1 UNK1 0.0215 12 C8 -2.0600 -0.7129 -3.4642 C.ar 1 UNK1 0.2268 13 N2 -1.3419 -0.5031 -2.3674 N.ar 1 UNK1 -0.1787 14 O1 -3.3971 -0.4926 -3.4627 O.3 1 UNK1 -0.4079 15 P -4.2717 -1.7764 -3.0398 P.3 1 UNK1 0.3625 16 S -3.6271 -3.2855 -3.9229 S.2 1 UNK1 0.0363 17 O2 -4.1641 -1.9987 -1.4488 O.3 1 UNK1 -0.3020 18 C9 -4.5592 -3.2112 -0.8039 C.3 1 UNK1 0.0548 19 C10 -4.3261 -3.0865 0.7031 C.3 1 UNK1 -0.0410 20 O3 -5.8110 -1.5342 -3.4449 O.3 1 UNK1 -0.3020 21 C11 -6.7778 -2.5854 -3.4929 C.3 1 UNK1 0.0548 22 C12 -8.1335 -2.0126 -3.9113 C.3 1 UNK1 -0.0410 23 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0245 24 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 25 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0245 26 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0467 27 H4 0.5196 -0.3585 0.8689 H 1 UNK1 0.0467 28 H5 2.1404 -0.0908 0.8473 H 1 UNK1 0.0323 29 H6 3.5446 0.3204 -0.1078 H 1 UNK1 0.0323 30 H7 3.2806 -1.3335 0.3903 H 1 UNK1 0.0323 31 H8 1.7216 -1.9718 -5.5643 H 1 UNK1 0.0293 32 H9 0.5571 -1.1685 -6.5898 H 1 UNK1 0.0293 33 H10 0.2862 -2.8199 -6.0873 H 1 UNK1 0.0293 34 H11 -1.9530 -1.3434 -5.4817 H 1 UNK1 0.0689 35 H12 -3.9801 -4.0247 -1.1883 H 1 UNK1 0.0562 36 H13 -5.5970 -3.3927 -0.9905 H 1 UNK1 0.0562 37 H14 -3.2882 -2.9050 0.8897 H 1 UNK1 0.0252 38 H15 -4.6218 -3.9943 1.1861 H 1 UNK1 0.0252 39 H16 -4.9052 -2.2730 1.0875 H 1 UNK1 0.0252 40 H17 -6.8638 -3.0354 -2.5259 H 1 UNK1 0.0562 41 H18 -6.4677 -3.3231 -4.2032 H 1 UNK1 0.0562 42 H19 -8.4436 -1.2749 -3.2010 H 1 UNK1 0.0252 43 H20 -8.8575 -2.7997 -3.9472 H 1 UNK1 0.0252 44 H21 -8.0475 -1.5627 -4.8783 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 3 7 1 5 4 5 2 6 4 6 1 7 7 13 ar 8 7 8 ar 9 8 9 ar 10 9 10 1 11 9 11 ar 12 11 12 ar 13 12 13 ar 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 15 20 1 19 17 18 1 20 18 19 1 21 20 21 1 22 21 22 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 6 28 1 29 6 29 1 30 6 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 21 40 1 41 21 41 1 42 22 42 1 43 22 43 1 44 22 44 1 @MOLECULE FDBD02155 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4079 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK1 0.2268 11 C5 3.8192 -0.7085 -2.2738 C.ar 1 UNK1 0.0215 12 C6 5.1196 -0.5515 -1.8334 C.ar 1 UNK1 0.0469 13 C7 5.7689 0.8084 -1.8448 C.3 1 UNK1 -0.0221 14 N 5.7890 -1.6095 -1.4007 N.ar 1 UNK1 -0.2194 15 C8 5.2283 -2.8096 -1.3857 C.ar 1 UNK1 0.2206 16 N1 3.9824 -2.9994 -1.7946 N.ar 1 UNK1 -0.1790 17 N2 5.9600 -3.8907 -0.9264 N.pl3 1 UNK1 -0.3057 18 C9 7.3371 -3.7001 -0.4644 C.3 1 UNK1 0.0030 19 C10 5.3574 -5.2259 -0.9021 C.3 1 UNK1 0.0030 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 30 H10 3.2767 0.1001 -2.6157 H 1 UNK1 0.0689 31 H11 5.0771 1.5308 -2.2249 H 1 UNK1 0.0293 32 H12 6.6377 0.7836 -2.4689 H 1 UNK1 0.0293 33 H13 6.0530 1.0764 -0.8486 H 1 UNK1 0.0293 34 H14 7.6040 -2.6679 -0.5549 H 1 UNK1 0.0428 35 H15 7.9986 -4.2932 -1.0606 H 1 UNK1 0.0428 36 H16 7.4144 -4.0000 0.5598 H 1 UNK1 0.0428 37 H17 4.3553 -5.1717 -1.2732 H 1 UNK1 0.0428 38 H18 5.3463 -5.5940 0.1025 H 1 UNK1 0.0428 39 H19 5.9305 -5.8871 -1.5179 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 16 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 ar 16 15 16 ar 17 15 17 1 18 17 18 1 19 17 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 @MOLECULE FDBD02156 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1001 1.4489 -0.2544 C.3 1 UNK1 -0.0410 2 C1 0.3135 -0.0659 -0.2249 C.3 1 UNK1 0.0548 3 O 0.8175 -0.4510 1.0556 O.3 1 UNK1 -0.3020 4 P 1.1581 -1.9766 1.4411 P.3 1 UNK1 0.3617 5 S -0.2244 -3.0862 0.8663 S.2 1 UNK1 0.0363 6 O1 2.5320 -2.4169 0.7265 O.3 1 UNK1 -0.2989 7 C2 2.6237 -2.7119 -0.6688 C.3 1 UNK1 0.0630 8 C3 3.6019 -1.7403 -1.3322 C.3 1 UNK1 -0.0384 9 C4 3.1238 -4.1458 -0.8550 C.3 1 UNK1 -0.0384 10 O2 1.3193 -2.1034 3.0380 O.3 1 UNK1 -0.4230 11 C5 1.3345 -3.3844 3.4922 C.ar 1 UNK1 0.1656 12 C6 0.1744 -3.9864 3.9681 C.ar 1 UNK1 0.0732 13 N 0.2303 -5.2350 4.4015 N.ar 1 UNK1 -0.2361 14 C7 1.3644 -5.9060 4.3863 C.ar 1 UNK1 0.1345 15 C8 1.3812 -7.3263 4.8899 C.3 1 UNK1 0.0220 16 C9 0.4226 -8.1756 4.0529 C.3 1 UNK1 -0.0531 17 C10 2.7980 -7.8919 4.7735 C.3 1 UNK1 -0.0531 18 C11 0.9401 -7.3533 6.3547 C.3 1 UNK1 -0.0531 19 N1 2.4841 -5.3709 3.9429 N.ar 1 UNK1 -0.2361 20 C12 2.5093 -4.1290 3.4877 C.ar 1 UNK1 0.0732 21 H -0.2773 1.7373 -1.2132 H 1 UNK1 0.0252 22 H1 1.0314 1.9439 -0.0741 H 1 UNK1 0.0252 23 H2 -0.6031 1.7249 0.5034 H 1 UNK1 0.0252 24 H3 1.0167 -0.3419 -0.9827 H 1 UNK1 0.0562 25 H4 -0.6178 -0.5609 -0.4053 H 1 UNK1 0.0562 26 H5 1.6586 -2.6094 -1.1193 H 1 UNK1 0.0596 27 H6 4.5670 -1.8427 -0.8817 H 1 UNK1 0.0255 28 H7 3.2521 -0.7375 -1.2019 H 1 UNK1 0.0255 29 H8 3.6707 -1.9612 -2.3769 H 1 UNK1 0.0255 30 H9 4.0889 -4.2483 -0.4045 H 1 UNK1 0.0255 31 H10 3.1926 -4.3667 -1.8997 H 1 UNK1 0.0255 32 H11 2.4397 -4.8252 -0.3910 H 1 UNK1 0.0255 33 H12 -0.7170 -3.4665 3.9829 H 1 UNK1 0.0868 34 H13 0.7311 -8.1567 3.0285 H 1 UNK1 0.0239 35 H14 -0.5683 -7.7800 4.1344 H 1 UNK1 0.0239 36 H15 0.4346 -9.1840 4.4105 H 1 UNK1 0.0239 37 H16 3.1065 -7.8730 3.7491 H 1 UNK1 0.0239 38 H17 2.8100 -8.9003 5.1311 H 1 UNK1 0.0239 39 H18 3.4684 -7.2979 5.3589 H 1 UNK1 0.0239 40 H19 -0.0508 -6.9577 6.4362 H 1 UNK1 0.0239 41 H20 1.6105 -6.7593 6.9401 H 1 UNK1 0.0239 42 H21 0.9521 -8.3617 6.7123 H 1 UNK1 0.0239 43 H22 3.3878 -3.7187 3.1344 H 1 UNK1 0.0868 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 10 1 7 6 7 1 8 7 8 1 9 7 9 1 10 10 11 1 11 11 20 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 1 16 14 19 ar 17 15 16 1 18 15 17 1 19 15 18 1 20 19 20 ar 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 9 32 1 33 12 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 20 43 1 @MOLECULE FDBD02157 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4064 10 C4 3.2571 -1.9839 -2.2457 C.ar 1 UNK1 0.2410 11 C5 3.8083 -0.6928 -2.2806 C.ar 1 UNK1 0.0901 12 N 5.0374 -0.4798 -1.8754 N.ar 1 UNK1 -0.2482 13 C6 5.7759 -1.5011 -1.4239 C.ar 1 UNK1 0.0894 14 C7 7.0953 -1.3009 -0.9832 C.ar 1 UNK1 -0.0342 15 C8 7.8229 -2.3576 -0.5288 C.ar 1 UNK1 -0.0596 16 C9 7.2788 -3.6400 -0.4931 C.ar 1 UNK1 -0.0596 17 C10 6.0045 -3.8713 -0.9117 C.ar 1 UNK1 -0.0341 18 C11 5.2228 -2.8049 -1.3875 C.ar 1 UNK1 0.0930 19 N1 3.9647 -3.0023 -1.8004 N.ar 1 UNK1 -0.2098 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 30 H10 3.2409 0.0959 -2.6284 H 1 UNK1 0.0884 31 H11 7.5108 -0.3565 -1.0040 H 1 UNK1 0.0639 32 H12 8.7915 -2.2069 -0.2061 H 1 UNK1 0.0618 33 H13 7.8501 -4.4255 -0.1443 H 1 UNK1 0.0618 34 H14 5.6140 -4.8260 -0.8798 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 19 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 18 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 8 29 1 31 11 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 @MOLECULE FDBD02158 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3621 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.1700 -1.1984 -2.0832 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4064 8 C2 0.4301 -3.1283 -2.1902 C.ar 1 UNK1 0.2410 9 C3 -0.5288 -3.1802 -3.2148 C.ar 1 UNK1 0.0901 10 N -0.3101 -3.8838 -4.2997 N.ar 1 UNK1 -0.2482 11 C4 0.8374 -4.5602 -4.4345 C.ar 1 UNK1 0.0894 12 C5 1.0977 -5.3216 -5.5867 C.ar 1 UNK1 -0.0342 13 C6 2.2731 -5.9989 -5.6969 C.ar 1 UNK1 -0.0596 14 C7 3.2266 -5.9496 -4.6818 C.ar 1 UNK1 -0.0596 15 C8 3.0088 -5.2226 -3.5519 C.ar 1 UNK1 -0.0341 16 C9 1.8068 -4.5101 -3.4026 C.ar 1 UNK1 0.0930 17 N1 1.5682 -3.7824 -2.3044 N.ar 1 UNK1 -0.2098 18 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 21 H3 4.1815 -1.0732 -1.7575 H 1 UNK1 0.0529 22 H4 2.9950 -0.5896 -2.9456 H 1 UNK1 0.0529 23 H5 2.9996 -2.2253 -2.3310 H 1 UNK1 0.0529 24 H6 -1.4141 -2.6597 -3.1131 H 1 UNK1 0.0884 25 H7 0.4004 -5.3670 -6.3462 H 1 UNK1 0.0639 26 H8 2.4609 -6.5570 -6.5444 H 1 UNK1 0.0618 27 H9 4.1104 -6.4717 -4.7883 H 1 UNK1 0.0618 28 H10 3.7235 -5.1948 -2.8079 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 17 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 6 21 1 23 6 22 1 24 6 23 1 25 9 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBD02159 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0110 1.0064 0.5228 C.3 1 UNK1 -0.0411 2 C1 0.6449 -0.4202 0.1083 C.3 1 UNK1 0.0525 3 O -0.7620 -0.6155 0.2651 O.3 1 UNK1 -0.3235 4 P -1.4783 -2.0417 0.0529 P.3 1 UNK1 0.2348 5 S -1.0845 -3.1551 1.4944 S.2 1 UNK1 0.0033 6 O1 -3.0718 -1.8328 -0.0442 O.3 1 UNK1 -0.3235 7 C2 -4.0064 -2.9066 0.0792 C.3 1 UNK1 0.0525 8 C3 -5.4296 -2.3627 -0.0613 C.3 1 UNK1 -0.0411 9 S1 -0.7714 -2.9280 -1.7384 S.3 1 UNK1 -0.0016 10 C4 -1.4361 -1.8350 -3.0245 C.3 1 UNK1 0.2281 11 N -0.6515 -0.5986 -3.0680 N.am 1 UNK1 -0.0002 12 C5 -1.0543 0.5163 -2.4292 C.2 1 UNK1 0.4793 13 O2 -2.0616 0.6692 -1.7607 O.2 1 UNK1 -0.2045 14 S2 0.2081 1.7130 -2.7777 S.3 1 UNK1 0.0905 15 C6 1.1791 0.6027 -3.7616 C.2 1 UNK1 0.3278 16 N1 0.5365 -0.5213 -3.7591 N.2 1 UNK1 0.0463 17 O3 2.3537 0.8731 -4.3830 O.2 1 UNK1 -0.4709 18 C7 2.9547 -0.1899 -5.1251 C.3 1 UNK1 0.0811 19 H 2.0644 1.1527 0.4054 H 1 UNK1 0.0252 20 H1 0.7414 1.1606 1.5467 H 1 UNK1 0.0252 21 H2 0.4832 1.7036 -0.0939 H 1 UNK1 0.0252 22 H3 1.1727 -1.1174 0.7250 H 1 UNK1 0.0561 23 H4 0.9145 -0.5745 -0.9156 H 1 UNK1 0.0561 24 H5 -3.8942 -3.3687 1.0377 H 1 UNK1 0.0561 25 H6 -3.8232 -3.6289 -0.6886 H 1 UNK1 0.0561 26 H7 -5.6128 -1.6404 0.7066 H 1 UNK1 0.0252 27 H8 -6.1295 -3.1668 0.0311 H 1 UNK1 0.0252 28 H9 -5.5418 -1.9006 -1.0198 H 1 UNK1 0.0252 29 H10 -2.4566 -1.6022 -2.8023 H 1 UNK1 0.1181 30 H11 -1.3808 -2.3261 -3.9735 H 1 UNK1 0.1181 31 H12 3.8692 0.1529 -5.5622 H 1 UNK1 0.0661 32 H13 2.2867 -0.5072 -5.8984 H 1 UNK1 0.0661 33 H14 3.1582 -1.0114 -4.4704 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 16 1 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 10 29 1 30 10 30 1 31 18 31 1 32 18 32 1 33 18 33 1 @MOLECULE FDBD02160 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3199 1.4491 1.5861 C.3 1 UNK1 -0.0306 2 C1 0.2855 -0.0501 1.2829 C.3 1 UNK1 0.0891 3 O 0.9877 -0.3061 0.0650 O.2 1 UNK1 -0.4679 4 C2 1.0515 -1.5957 -0.3496 C.2 1 UNK1 0.3281 5 N 0.5393 -2.6311 0.2352 N.2 1 UNK1 0.0463 6 N1 0.7122 -3.8673 -0.3453 N.am 1 UNK1 -0.0002 7 C3 0.1613 -5.0833 0.2581 C.3 1 UNK1 0.2281 8 S -1.4915 -5.3992 -0.4196 S.3 1 UNK1 -0.0016 9 P -2.7052 -4.0002 0.6119 P.3 1 UNK1 0.2343 10 S1 -4.4913 -4.2710 0.1543 S.2 1 UNK1 0.0033 11 O1 -2.5219 -4.1982 2.1991 O.3 1 UNK1 -0.3266 12 C4 -2.5162 -5.4815 2.8278 C.3 1 UNK1 0.0441 13 O2 -2.2672 -2.5057 0.2034 O.3 1 UNK1 -0.3266 14 C5 -2.5974 -1.9144 -1.0549 C.3 1 UNK1 0.0441 15 C6 1.4123 -3.9040 -1.4950 C.2 1 UNK1 0.4793 16 O3 1.6828 -4.8807 -2.1716 O.2 1 UNK1 -0.2045 17 S2 1.8470 -2.2130 -1.8089 S.3 1 UNK1 0.0905 18 H -0.2059 1.6407 2.4981 H 1 UNK1 0.0262 19 H1 -0.1462 1.9856 0.7862 H 1 UNK1 0.0262 20 H2 1.3359 1.7695 1.6861 H 1 UNK1 0.0262 21 H3 -0.7305 -0.3705 1.1829 H 1 UNK1 0.0694 22 H4 0.7516 -0.5865 2.0828 H 1 UNK1 0.0694 23 H5 0.0938 -4.9563 1.3184 H 1 UNK1 0.1181 24 H6 0.8013 -5.9121 0.0383 H 1 UNK1 0.1181 25 H7 -2.3804 -5.3614 3.8823 H 1 UNK1 0.0528 26 H8 -1.7161 -6.0700 2.4299 H 1 UNK1 0.0528 27 H9 -3.4478 -5.9739 2.6419 H 1 UNK1 0.0528 28 H10 -2.2012 -0.9214 -1.0973 H 1 UNK1 0.0528 29 H11 -3.6612 -1.8789 -1.1641 H 1 UNK1 0.0528 30 H12 -2.1770 -2.5002 -1.8455 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 17 1 5 4 5 2 6 5 6 1 7 6 7 1 8 6 15 am 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 9 13 1 14 11 12 1 15 13 14 1 16 15 16 2 17 15 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 7 23 1 24 7 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE FDBD02161 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9110 2.3445 -0.1154 C.3 1 UNK1 0.0811 2 O 0.8317 0.9310 -0.3101 O.2 1 UNK1 -0.4709 3 C1 1.2599 0.1443 0.7081 C.2 1 UNK1 0.3278 4 N 1.7322 0.5315 1.8498 N.2 1 UNK1 0.0463 5 N1 2.1166 -0.4256 2.7615 N.am 1 UNK1 -0.0002 6 C2 2.6592 -0.0633 4.0732 C.3 1 UNK1 0.2281 7 S 1.3097 0.0259 5.2822 S.3 1 UNK1 -0.0016 8 P 0.3918 1.8840 4.8360 P.3 1 UNK1 0.2343 9 S1 -0.9472 2.2311 6.0848 S.2 1 UNK1 0.0033 10 O1 1.4952 3.0551 4.8928 O.3 1 UNK1 -0.3266 11 C3 2.4622 3.1632 5.9394 C.3 1 UNK1 0.0441 12 O2 -0.2520 1.8243 3.3615 O.3 1 UNK1 -0.3266 13 C4 -1.4597 1.1194 3.0676 C.3 1 UNK1 0.0441 14 C5 1.9690 -1.7112 2.3889 C.2 1 UNK1 0.4793 15 O3 2.2422 -2.7094 3.0322 O.2 1 UNK1 -0.2045 16 S2 1.2819 -1.6279 0.7555 S.3 1 UNK1 0.0905 17 H 0.5448 2.8457 -0.9869 H 1 UNK1 0.0661 18 H1 1.9295 2.6244 0.0555 H 1 UNK1 0.0661 19 H2 0.3181 2.6218 0.7311 H 1 UNK1 0.0661 20 H3 3.1434 0.8887 4.0083 H 1 UNK1 0.1181 21 H4 3.3673 -0.8033 4.3830 H 1 UNK1 0.1181 22 H5 3.0846 4.0155 5.7633 H 1 UNK1 0.0528 23 H6 3.0652 2.2795 5.9606 H 1 UNK1 0.0528 24 H7 1.9609 3.2755 6.8780 H 1 UNK1 0.0528 25 H8 -1.6884 1.2220 2.0274 H 1 UNK1 0.0528 26 H9 -2.2602 1.5248 3.6505 H 1 UNK1 0.0528 27 H10 -1.3348 0.0835 3.3048 H 1 UNK1 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 16 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 14 am 8 6 7 1 9 7 8 1 10 8 9 2 11 8 10 1 12 8 12 1 13 10 11 1 14 12 13 1 15 14 15 2 16 14 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBD02162 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.6698 -5.2684 2.6155 C.3 1 UNK1 -0.0411 2 C1 -1.5195 -4.6562 1.2214 C.3 1 UNK1 0.0525 3 O -1.6923 -3.2400 1.3018 O.3 1 UNK1 -0.3235 4 P -1.7366 -2.2869 0.0050 P.3 1 UNK1 0.2348 5 S -3.3625 -2.5132 -0.8769 S.2 1 UNK1 0.0033 6 O1 -1.5834 -0.7509 0.4624 O.3 1 UNK1 -0.3235 7 C2 -1.8902 0.3507 -0.3946 C.3 1 UNK1 0.0525 8 C3 -1.6349 1.6627 0.3499 C.3 1 UNK1 -0.0411 9 S1 -0.1469 -2.7971 -1.3016 S.3 1 UNK1 -0.0016 10 C4 1.3258 -2.3035 -0.3646 C.3 1 UNK1 0.2281 11 N 1.5858 -3.2865 0.6901 N.am 1 UNK1 -0.0001 12 C5 1.1673 -3.0923 1.9552 C.2 1 UNK1 0.4793 13 O2 0.5505 -2.1391 2.3979 O.2 1 UNK1 -0.2045 14 S2 1.7139 -4.5332 2.8339 S.3 1 UNK1 0.0905 15 C6 2.4655 -5.2812 1.4129 C.2 1 UNK1 0.3283 16 N1 2.2648 -4.4565 0.4351 N.2 1 UNK1 0.0463 17 O3 3.1116 -6.4723 1.3599 O.2 1 UNK1 -0.4649 18 C7 3.6388 -6.8686 0.0922 C.3 1 UNK1 0.0969 19 C8 5.0709 -6.3490 -0.0495 C.3 1 UNK1 -0.0280 20 C9 3.6381 -8.3954 -0.0056 C.3 1 UNK1 -0.0280 21 H -1.5404 -6.3288 2.5552 H 1 UNK1 0.0252 22 H1 -2.6447 -5.0492 2.9981 H 1 UNK1 0.0252 23 H2 -0.9294 -4.8553 3.2682 H 1 UNK1 0.0252 24 H3 -2.2599 -5.0694 0.5687 H 1 UNK1 0.0561 25 H4 -0.5445 -4.8754 0.8389 H 1 UNK1 0.0561 26 H5 -2.9185 0.3003 -0.6860 H 1 UNK1 0.0561 27 H6 -1.2701 0.3084 -1.2656 H 1 UNK1 0.0561 28 H7 -2.2550 1.7050 1.2209 H 1 UNK1 0.0252 29 H8 -1.8646 2.4875 -0.2919 H 1 UNK1 0.0252 30 H9 -0.6066 1.7132 0.6413 H 1 UNK1 0.0252 31 H10 1.1625 -1.3423 0.0761 H 1 UNK1 0.1181 32 H11 2.1679 -2.2556 -1.0230 H 1 UNK1 0.1181 33 H12 3.0325 -6.4609 -0.6895 H 1 UNK1 0.0728 34 H13 5.6772 -6.7567 0.7322 H 1 UNK1 0.0265 35 H14 5.0713 -5.2812 0.0189 H 1 UNK1 0.0265 36 H15 5.4657 -6.6458 -0.9987 H 1 UNK1 0.0265 37 H16 4.2444 -8.8031 0.7761 H 1 UNK1 0.0265 38 H17 4.0329 -8.6922 -0.9548 H 1 UNK1 0.0265 39 H18 2.6365 -8.7587 0.0935 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 16 1 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 10 31 1 32 10 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 37 1 38 20 38 1 39 20 39 1 @MOLECULE FDBD02163 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3019 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3636 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0364 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3019 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.3895 10 C4 2.4667 -3.4461 -2.8041 C.ar 1 UNK1 0.3690 11 N 3.5227 -3.9481 -2.1585 N.ar 1 UNK1 -0.2392 12 C5 3.7137 -5.1923 -2.5220 C.ar 1 UNK1 0.3855 13 Cl 4.9689 -6.2419 -1.9420 Cl 1 UNK1 0.0119 14 N1 2.7682 -5.5153 -3.4216 N.ar 1 UNK1 -0.0479 15 C6 2.6017 -6.8062 -4.0939 C.3 1 UNK1 0.1837 16 C7 1.2240 -7.3815 -3.7592 C.3 1 UNK1 0.0000 17 C8 2.7194 -6.6121 -5.6070 C.3 1 UNK1 0.0000 18 N2 1.9684 -4.3726 -3.5854 N.ar 1 UNK1 0.0645 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 29 H10 4.0745 -3.4572 -1.5075 H 1 UNK1 0.1771 30 H11 3.3611 -7.4824 -3.7609 H 1 UNK1 0.1087 31 H12 0.4646 -6.7053 -4.0922 H 1 UNK1 0.0294 32 H13 1.1416 -7.5172 -2.7010 H 1 UNK1 0.0294 33 H14 1.1023 -8.3243 -4.2503 H 1 UNK1 0.0294 34 H15 1.9599 -5.9359 -5.9400 H 1 UNK1 0.0294 35 H16 2.5977 -7.5549 -6.0981 H 1 UNK1 0.0294 36 H17 3.6828 -6.2097 -5.8411 H 1 UNK1 0.0294 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 18 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 14 ar 15 14 15 1 16 14 18 ar 17 15 16 1 18 15 17 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 @MOLECULE FDBD02164 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3019 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3636 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0364 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3019 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.3895 10 C4 0.3510 -2.0568 3.9062 C.ar 1 UNK1 0.3684 11 N -0.0018 -0.8997 4.4728 N.ar 1 UNK1 -0.2558 12 C5 -1.0089 -1.0933 5.2862 C.ar 1 UNK1 0.2820 13 N1 -1.3265 -2.4016 5.2560 N.ar 1 UNK1 -0.0295 14 C6 -2.3466 -3.0346 5.9791 C.ar 1 UNK1 0.2418 15 C7 -3.1570 -2.2960 6.8309 C.ar 1 UNK1 0.0126 16 C8 -4.1618 -2.9227 7.5417 C.ar 1 UNK1 -0.0555 17 C9 -4.3608 -4.2843 7.4060 C.ar 1 UNK1 -0.0613 18 C10 -3.5554 -5.0227 6.5585 C.ar 1 UNK1 -0.0555 19 C11 -2.5526 -4.4008 5.8406 C.ar 1 UNK1 0.0126 20 N2 -0.4371 -3.0050 4.3520 N.ar 1 UNK1 0.0692 21 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 31 H10 0.4307 -0.0316 4.3039 H 1 UNK1 0.1756 32 H11 -1.4780 -0.3691 5.8523 H 1 UNK1 0.1630 33 H12 -3.0087 -1.2798 6.9328 H 1 UNK1 0.0684 34 H13 -4.7647 -2.3742 8.1747 H 1 UNK1 0.0620 35 H14 -5.1120 -4.7505 7.9384 H 1 UNK1 0.0618 36 H15 -3.7037 -6.0394 6.4623 H 1 UNK1 0.0620 37 H16 -1.9571 -4.9509 5.2020 H 1 UNK1 0.0684 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 20 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 1 15 13 20 ar 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 8 30 1 32 11 31 1 33 12 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 @MOLECULE FDBD02165 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4261 8 C2 -1.0898 -2.5935 -1.4996 C.ar 1 UNK1 0.1298 9 C3 -2.1431 -2.4852 -0.5994 C.ar 1 UNK1 -0.0174 10 C4 -3.4378 -2.6860 -1.0237 C.ar 1 UNK1 -0.0311 11 C5 -3.6919 -2.9989 -2.3630 C.ar 1 UNK1 0.0864 12 C6 -2.6286 -3.1063 -3.2653 C.ar 1 UNK1 -0.0311 13 C7 -1.3376 -2.8990 -2.8326 C.ar 1 UNK1 -0.0174 14 N -4.9736 -3.1992 -2.7882 N.2 1 UNK1 -0.1493 15 N1 -5.2056 -3.4877 -4.0239 N.2 1 UNK1 -0.1493 16 C8 -6.4888 -3.6883 -4.4496 C.ar 1 UNK1 0.0863 17 C9 -7.5525 -3.5759 -3.5498 C.ar 1 UNK1 -0.0332 18 C10 -8.8445 -3.7790 -3.9859 C.ar 1 UNK1 -0.0413 19 C11 -9.0897 -4.0943 -5.3124 C.ar 1 UNK1 0.0411 20 C12 -8.0401 -4.2072 -6.2094 C.ar 1 UNK1 -0.0413 21 C13 -6.7437 -4.0010 -5.7878 C.ar 1 UNK1 -0.0332 22 Cl -10.7195 -4.3495 -5.8529 Cl 1 UNK1 -0.0835 23 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 24 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 25 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 26 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 27 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 28 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 29 H6 -1.9547 -2.2539 0.3886 H 1 UNK1 0.0655 30 H7 -4.2193 -2.6057 -0.3545 H 1 UNK1 0.0640 31 H8 -2.8111 -3.3405 -4.2537 H 1 UNK1 0.0640 32 H9 -0.5530 -2.9706 -3.4992 H 1 UNK1 0.0655 33 H10 -7.3711 -3.3414 -2.5613 H 1 UNK1 0.0640 34 H11 -9.6308 -3.6960 -3.3226 H 1 UNK1 0.0633 35 H12 -8.2290 -4.4462 -7.1954 H 1 UNK1 0.0633 36 H13 -5.9633 -4.0774 -6.4588 H 1 UNK1 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar 15 14 15 2 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 17 33 1 35 18 34 1 36 20 35 1 37 21 36 1 @MOLECULE FDBD02166 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4246 8 C2 -1.0912 -2.5938 -1.5001 C.ar 1 UNK1 0.1493 9 C3 -1.3806 -2.5947 -2.8565 C.ar 1 UNK1 0.0014 10 C4 -2.6792 -2.7978 -3.2851 C.ar 1 UNK1 0.0585 11 C5 -3.6906 -3.0002 -2.3612 C.ar 1 UNK1 0.0378 12 C6 -3.4040 -2.9991 -1.0082 C.ar 1 UNK1 -0.0244 13 C7 -2.1056 -2.8021 -0.5757 C.ar 1 UNK1 0.0841 14 Cl -1.7466 -2.8013 1.1227 Cl 1 UNK1 -0.0797 15 Br -5.4659 -3.2777 -2.9502 Br 1 UNK1 -0.0487 16 Cl1 -3.0423 -2.7986 -4.9828 Cl 1 UNK1 -0.0823 17 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 18 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 19 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 20 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 21 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 22 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 23 H6 -0.6271 -2.4439 -3.5454 H 1 UNK1 0.0670 24 H7 -4.1598 -3.1454 -0.3209 H 1 UNK1 0.0645 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 16 1 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 12 24 1 @MOLECULE FDBD02167 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.4245 10 C4 0.3503 -2.0567 3.9069 C.ar 1 UNK1 0.1493 11 C5 -0.6016 -3.0514 4.0739 C.ar 1 UNK1 0.0014 12 C6 -1.6256 -2.8806 4.9869 C.ar 1 UNK1 0.0585 13 C7 -1.7012 -1.7174 5.7342 C.ar 1 UNK1 0.0378 14 C8 -0.7532 -0.7241 5.5687 C.ar 1 UNK1 -0.0244 15 C9 0.2757 -0.8935 4.6608 C.ar 1 UNK1 0.0841 16 Cl 1.4656 0.3534 4.4539 Cl 1 UNK1 -0.0797 17 Br -3.1029 -1.4863 6.9823 Br 1 UNK1 -0.0487 18 Cl1 -2.8178 -4.1251 5.1961 Cl 1 UNK1 -0.0823 19 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 20 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 21 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 22 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 23 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 25 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 26 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 27 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 28 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 29 H10 -0.5456 -3.9185 3.5170 H 1 UNK1 0.0670 30 H11 -0.8138 0.1441 6.1233 H 1 UNK1 0.0645 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 12 18 1 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 14 30 1 @MOLECULE FDBD02168 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8267 1.5891 0.5723 C.3 1 UNK1 -0.0411 2 C1 -0.4475 0.1125 0.4436 C.3 1 UNK1 0.0525 3 O -1.6005 -0.6446 0.0703 O.3 1 UNK1 -0.3236 4 P -1.6077 -2.2530 -0.0023 P.3 1 UNK1 0.2299 5 S -0.7637 -2.9467 1.5074 S.2 1 UNK1 0.0032 6 O1 -3.1277 -2.7809 -0.0576 O.3 1 UNK1 -0.3236 7 C2 -3.4880 -4.1424 0.1841 C.3 1 UNK1 0.0525 8 C3 -5.0042 -4.2998 0.0529 C.3 1 UNK1 -0.0411 9 S1 -0.5758 -2.8864 -1.7425 S.3 1 UNK1 -0.0628 10 C4 1.1379 -2.3998 -1.4006 C.3 1 UNK1 0.0529 11 S2 1.8566 -3.5339 -0.1809 S.3 1 UNK1 -0.1140 12 C5 2.1552 -4.9924 -1.1234 C.ar 1 UNK1 0.0088 13 C6 1.8365 -5.0249 -2.4755 C.ar 1 UNK1 -0.0469 14 C7 2.0716 -6.1694 -3.2115 C.ar 1 UNK1 -0.0423 15 C8 2.6241 -7.2833 -2.6038 C.ar 1 UNK1 0.0410 16 C9 2.9426 -7.2539 -1.2573 C.ar 1 UNK1 -0.0423 17 C10 2.7151 -6.1105 -0.5173 C.ar 1 UNK1 -0.0469 18 Cl 2.9177 -8.7205 -3.5322 Cl 1 UNK1 -0.0835 19 H 0.0367 2.1560 0.8518 H 1 UNK1 0.0252 20 H1 -1.5833 1.6991 1.3209 H 1 UNK1 0.0252 21 H2 -1.1986 1.9449 -0.3658 H 1 UNK1 0.0252 22 H3 -0.0756 -0.2433 1.3817 H 1 UNK1 0.0561 23 H4 0.3091 0.0025 -0.3050 H 1 UNK1 0.0561 24 H5 -3.1845 -4.4218 1.1714 H 1 UNK1 0.0561 25 H6 -3.0009 -4.7725 -0.5305 H 1 UNK1 0.0561 26 H7 -5.4913 -3.6697 0.7675 H 1 UNK1 0.0252 27 H8 -5.2739 -5.3193 0.2339 H 1 UNK1 0.0252 28 H9 -5.3077 -4.0204 -0.9344 H 1 UNK1 0.0252 29 H10 1.1550 -1.4024 -1.0137 H 1 UNK1 0.0497 30 H11 1.7077 -2.4412 -2.3053 H 1 UNK1 0.0497 31 H12 1.4245 -4.1946 -2.9292 H 1 UNK1 0.0629 32 H13 1.8351 -6.1941 -4.2157 H 1 UNK1 0.0632 33 H14 3.3506 -8.0874 -0.8058 H 1 UNK1 0.0632 34 H15 2.9606 -6.0863 0.4848 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 17 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 15 18 1 18 16 17 ar 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 10 29 1 30 10 30 1 31 13 31 1 32 14 32 1 33 16 33 1 34 17 34 1 @MOLECULE FDBD02169 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.4246 10 C4 0.3503 -2.0567 3.9069 C.ar 1 UNK1 0.1490 11 C5 -0.6006 -3.0511 4.0732 C.ar 1 UNK1 -0.0032 12 C6 -1.6290 -2.8788 4.9898 C.ar 1 UNK1 0.0295 13 C7 -1.7020 -1.7088 5.7384 C.ar 1 UNK1 0.0559 14 C8 -0.7522 -0.7195 5.5692 C.ar 1 UNK1 -0.0204 15 C9 0.2763 -0.8930 4.6606 C.ar 1 UNK1 0.0844 16 Cl 1.4674 0.3525 4.4512 Cl 1 UNK1 -0.0797 17 Cl1 -2.9870 -1.4912 6.8851 Cl 1 UNK1 -0.0824 18 S1 -2.8403 -4.1403 5.2041 S.3 1 UNK1 -0.1270 19 C10 -2.3112 -5.4178 4.0299 C.3 1 UNK1 -0.0134 20 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 26 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 27 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 28 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 29 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 30 H10 -0.5443 -3.9183 3.5166 H 1 UNK1 0.0666 31 H11 -0.8103 0.1503 6.1216 H 1 UNK1 0.0648 32 H12 -2.9869 -6.2462 4.0757 H 1 UNK1 0.0344 33 H13 -1.3250 -5.7475 4.2820 H 1 UNK1 0.0344 34 H14 -2.3096 -5.0132 3.0394 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 12 18 1 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 11 30 1 31 14 31 1 32 19 32 1 33 19 33 1 34 19 34 1 @MOLECULE FDBD02170 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK1 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK1 -0.3050 6 C1 -3.3564 -1.2890 -1.6949 C.3 1 UNK1 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK1 -0.4261 8 C2 -2.0328 -3.1788 0.7387 C.ar 1 UNK1 0.1297 9 C3 -2.4385 -3.2382 2.0665 C.ar 1 UNK1 -0.0183 10 C4 -3.5233 -4.0081 2.4235 C.ar 1 UNK1 -0.0409 11 C5 -4.2164 -4.7302 1.4481 C.ar 1 UNK1 0.0520 12 C6 -3.8050 -4.6676 0.1139 C.ar 1 UNK1 -0.0409 13 C7 -2.7224 -3.8910 -0.2351 C.ar 1 UNK1 -0.0183 14 C8 -5.3446 -5.5324 1.8147 C.1 1 UNK1 0.0992 15 N -6.2395 -6.1687 2.1056 N.1 1 UNK1 -0.1909 16 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 17 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 18 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 19 H3 -3.5830 -1.1731 -2.7342 H 1 UNK1 0.0529 20 H4 -4.0309 -0.6949 -1.1144 H 1 UNK1 0.0529 21 H5 -3.4600 -2.3178 -1.4198 H 1 UNK1 0.0529 22 H6 -1.9262 -2.7046 2.7861 H 1 UNK1 0.0654 23 H7 -3.8239 -4.0517 3.4098 H 1 UNK1 0.0631 24 H8 -4.3117 -5.2025 -0.6087 H 1 UNK1 0.0631 25 H9 -2.4229 -3.8379 -1.2213 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar 15 14 15 3 16 1 16 1 17 1 17 1 18 1 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 10 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBD02171 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.1700 -1.1984 -2.0832 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4261 8 C2 0.4306 -3.1301 -2.1928 C.ar 1 UNK1 0.1297 9 C3 -0.5119 -3.1860 -3.2093 C.ar 1 UNK1 -0.0176 10 C4 -0.2597 -3.9338 -4.3431 C.ar 1 UNK1 -0.0319 11 C5 0.9307 -4.6266 -4.4652 C.ar 1 UNK1 0.1052 12 C6 1.8715 -4.5728 -3.4534 C.ar 1 UNK1 -0.0319 13 C7 1.6267 -3.8214 -2.3202 C.ar 1 UNK1 -0.0176 14 S1 1.2490 -5.5799 -5.9124 S.O2 1 UNK1 0.0560 15 O3 2.2046 -6.5644 -5.5422 O.2 1 UNK1 -0.1533 16 O4 -0.0186 -5.8983 -6.4701 O.2 1 UNK1 -0.1533 17 N 2.0016 -4.5835 -7.0001 N.3 1 UNK1 -0.2035 18 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 21 H3 4.1815 -1.0732 -1.7575 H 1 UNK1 0.0529 22 H4 2.9950 -0.5896 -2.9456 H 1 UNK1 0.0529 23 H5 2.9996 -2.2253 -2.3310 H 1 UNK1 0.0529 24 H6 -1.4006 -2.6694 -3.1185 H 1 UNK1 0.0655 25 H7 -0.9604 -3.9754 -5.0996 H 1 UNK1 0.0638 26 H8 2.7573 -5.0944 -3.5448 H 1 UNK1 0.0638 27 H9 2.3329 -3.7744 -1.5692 H 1 UNK1 0.0655 28 H10 2.9217 -4.3247 -6.6440 H 1 UNK1 0.1442 29 H11 1.4405 -3.7425 -7.1356 H 1 UNK1 0.1442 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar 15 14 15 2 16 14 16 2 17 14 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 9 24 1 25 10 25 1 26 12 26 1 27 13 27 1 28 17 28 1 29 17 29 1 @MOLECULE FDBD02172 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK1 0.3609 4 S 2.3691 -0.1538 1.5640 S.2 1 UNK1 0.0363 5 O1 -0.2255 -0.8605 2.4773 O.3 1 UNK1 -0.3050 6 C1 -0.3238 0.2710 3.3445 C.3 1 UNK1 0.0464 7 O2 0.8820 -2.3948 0.6520 O.3 1 UNK1 -0.4246 8 C2 1.8896 -2.5602 -0.2453 C.ar 1 UNK1 0.1480 9 C3 3.2092 -2.5492 0.1820 C.ar 1 UNK1 -0.0159 10 C4 4.2315 -2.7181 -0.7317 C.ar 1 UNK1 -0.0279 11 C5 3.9409 -2.8980 -2.0716 C.ar 1 UNK1 0.1278 12 C6 2.6268 -2.9095 -2.5009 C.ar 1 UNK1 -0.0096 13 C7 1.5996 -2.7462 -1.5900 C.ar 1 UNK1 0.0851 14 Cl -0.0505 -2.7606 -2.1292 Cl 1 UNK1 -0.0797 15 N 5.0385 -3.0781 -3.0479 N.pl3 1 UNK1 0.0565 16 O3 6.1967 -3.0677 -2.6709 O.2 1 UNK1 -0.1261 17 O4 4.7837 -3.2366 -4.2283 O.2 1 UNK1 -0.1261 18 H -0.5348 1.7793 -0.8570 H 1 UNK1 0.0529 19 H1 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 20 H2 -0.5182 1.7698 0.8902 H 1 UNK1 0.0529 21 H3 -0.9948 0.0477 4.1475 H 1 UNK1 0.0529 22 H4 -0.6930 1.1111 2.7942 H 1 UNK1 0.0529 23 H5 0.6429 0.5014 3.7411 H 1 UNK1 0.0529 24 H6 3.4271 -2.4149 1.1818 H 1 UNK1 0.0655 25 H7 5.2133 -2.7100 -0.4139 H 1 UNK1 0.0641 26 H8 2.4124 -3.0401 -3.5019 H 1 UNK1 0.0656 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 15 1 14 12 13 ar 15 13 14 1 16 15 16 2 17 15 17 2 18 1 18 1 19 1 19 1 20 1 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 9 24 1 25 10 25 1 26 12 26 1 @MOLECULE FDBD02173 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK1 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK1 -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK1 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK1 -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK1 -0.4246 10 C4 0.3502 -2.0567 3.9069 C.ar 1 UNK1 0.1479 11 C5 -0.6018 -3.0514 4.0740 C.ar 1 UNK1 -0.0166 12 C6 -1.6255 -2.8808 4.9858 C.ar 1 UNK1 -0.0398 13 C7 -1.7020 -1.7184 5.7327 C.ar 1 UNK1 0.0426 14 C8 -0.7538 -0.7245 5.5682 C.ar 1 UNK1 -0.0215 15 C9 0.2756 -0.8936 4.6608 C.ar 1 UNK1 0.0844 16 Cl 1.4654 0.3535 4.4544 Cl 1 UNK1 -0.0797 17 Cl1 -2.9899 -1.5068 6.8774 Cl 1 UNK1 -0.0835 18 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 19 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 20 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 21 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 22 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H5 1.5438 -2.0086 -1.3810 H 1 UNK1 0.0562 24 H6 1.0422 -3.6329 -0.9775 H 1 UNK1 0.0562 25 H7 3.8926 -2.7389 -1.4013 H 1 UNK1 0.0252 26 H8 2.9440 -3.6679 -2.5371 H 1 UNK1 0.0252 27 H9 3.3909 -4.3633 -0.9978 H 1 UNK1 0.0252 28 H10 -0.5454 -3.9186 3.5174 H 1 UNK1 0.0655 29 H11 -2.3339 -3.6209 5.1100 H 1 UNK1 0.0633 30 H12 -0.8149 0.1435 6.1230 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 17 1 16 14 15 ar 17 15 16 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 11 28 1 29 12 29 1 30 14 30 1 @MOLECULE FDBD02174 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3743 -1.7242 -5.0889 C.3 1 UNK1 -0.0645 2 C1 1.5682 -1.4199 -3.8246 C.3 1 UNK1 -0.0463 3 C2 1.7593 -2.5518 -2.8131 C.3 1 UNK1 0.0054 4 S 0.8035 -2.1910 -1.3141 S.3 1 UNK1 -0.0283 5 P -1.1831 -2.6528 -1.8925 P.3 1 UNK1 0.4426 6 O -2.1146 -2.2679 -0.8088 O.2 1 UNK1 -0.2333 7 O1 -1.5542 -1.8415 -3.2327 O.3 1 UNK1 -0.2914 8 C3 -1.6524 -0.4166 -3.2778 C.3 1 UNK1 0.0558 9 C4 -2.0623 0.0221 -4.6851 C.3 1 UNK1 -0.0410 10 O2 -1.3073 -4.2338 -2.1706 O.3 1 UNK1 -0.4151 11 C5 -1.1175 -5.0058 -1.0678 C.ar 1 UNK1 0.1490 12 C6 -2.1129 -5.1003 -0.1066 C.ar 1 UNK1 -0.0166 13 C7 -1.9184 -5.8852 1.0135 C.ar 1 UNK1 -0.0398 14 C8 -0.7313 -6.5772 1.1774 C.ar 1 UNK1 0.0426 15 C9 0.2634 -6.4848 0.2203 C.ar 1 UNK1 -0.0215 16 C10 0.0705 -5.7049 -0.9049 C.ar 1 UNK1 0.0844 17 Cl 1.3186 -5.5889 -2.1060 Cl 1 UNK1 -0.0797 18 Cl1 -0.4897 -7.5622 2.5863 Cl 1 UNK1 -0.0835 19 H 2.2406 -0.9326 -5.7963 H 1 UNK1 0.0230 20 H1 2.0347 -2.6448 -5.5155 H 1 UNK1 0.0230 21 H2 3.4114 -1.8080 -4.8391 H 1 UNK1 0.0230 22 H3 0.5311 -1.3361 -4.0744 H 1 UNK1 0.0271 23 H4 1.9079 -0.4993 -3.3980 H 1 UNK1 0.0271 24 H5 2.7964 -2.6356 -2.5633 H 1 UNK1 0.0382 25 H6 1.4197 -3.4724 -3.2397 H 1 UNK1 0.0382 26 H7 -0.7043 0.0142 -3.0319 H 1 UNK1 0.0563 27 H8 -2.3873 -0.0873 -2.5733 H 1 UNK1 0.0563 28 H9 -1.3274 -0.3072 -5.3896 H 1 UNK1 0.0252 29 H10 -2.1358 1.0890 -4.7189 H 1 UNK1 0.0252 30 H11 -3.0104 -0.4087 -4.9310 H 1 UNK1 0.0252 31 H12 -2.9985 -4.5845 -0.2281 H 1 UNK1 0.0655 32 H13 -2.6591 -5.9555 1.7287 H 1 UNK1 0.0633 33 H14 1.1497 -6.9982 0.3463 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 18 1 17 15 16 ar 18 16 17 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 12 31 1 32 13 32 1 33 15 33 1 @MOLECULE FDBD02175 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0086 2 N 0.0021 -0.0041 0.0020 N.3 1 UNK1 -0.1827 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0086 4 S -0.0004 -0.8243 -1.4366 S.O2 1 UNK1 0.0604 5 O -0.5247 -2.1160 -1.1611 O.2 1 UNK1 -0.1529 6 O1 -0.5660 0.0551 -2.3989 O.2 1 UNK1 -0.1529 7 C2 1.6816 -1.0597 -1.9056 C.ar 1 UNK1 0.1057 8 C3 2.3224 -0.1085 -2.6779 C.ar 1 UNK1 -0.0319 9 C4 3.6409 -0.2910 -3.0474 C.ar 1 UNK1 -0.0176 10 C5 4.3224 -1.4295 -2.6424 C.ar 1 UNK1 0.1297 11 C6 3.6774 -2.3822 -1.8672 C.ar 1 UNK1 -0.0176 12 C7 2.3603 -2.1926 -1.4960 C.ar 1 UNK1 -0.0319 13 O2 5.6194 -1.6115 -3.0050 O.3 1 UNK1 -0.4261 14 P 6.6828 -1.0032 -1.9604 P.3 1 UNK1 0.3609 15 S1 6.1417 0.7044 -1.4464 S.2 1 UNK1 0.0363 16 O3 6.7647 -1.9533 -0.6632 O.3 1 UNK1 -0.3050 17 C8 7.3684 -1.5429 0.5653 C.3 1 UNK1 0.0464 18 O4 8.1320 -0.9199 -2.6570 O.3 1 UNK1 -0.3050 19 C9 9.2103 -0.1508 -2.1207 C.3 1 UNK1 0.0464 20 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0408 21 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0408 22 H2 0.8460 1.8321 -0.5006 H 1 UNK1 0.0408 23 H3 0.0225 -0.0524 2.0836 H 1 UNK1 0.0408 24 H4 0.9065 -1.3469 1.3116 H 1 UNK1 0.0408 25 H5 -0.8406 -1.3705 1.3282 H 1 UNK1 0.0408 26 H6 1.8152 0.7385 -2.9785 H 1 UNK1 0.0638 27 H7 4.1186 0.4190 -3.6243 H 1 UNK1 0.0655 28 H8 4.1811 -3.2318 -1.5681 H 1 UNK1 0.0655 29 H9 1.8826 -2.8971 -0.9125 H 1 UNK1 0.0638 30 H10 7.3035 -2.3385 1.2779 H 1 UNK1 0.0529 31 H11 6.8573 -0.6824 0.9439 H 1 UNK1 0.0529 32 H12 8.3964 -1.3005 0.3940 H 1 UNK1 0.0529 33 H13 10.0677 -0.2492 -2.7532 H 1 UNK1 0.0529 34 H14 9.4481 -0.5056 -1.1397 H 1 UNK1 0.0529 35 H15 8.9225 0.8784 -2.0677 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 2 6 4 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 13 1 13 11 12 ar 14 13 14 1 15 14 15 2 16 14 16 1 17 14 18 1 18 16 17 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 9 27 1 28 11 28 1 29 12 29 1 30 17 30 1 31 17 31 1 32 17 32 1 33 19 33 1 34 19 34 1 35 19 35 1 @MOLECULE FDBD02176 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK1 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK1 -0.3050 6 C1 -2.7341 0.2674 -1.9458 C.3 1 UNK1 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK1 -0.4246 8 C2 -0.6871 -2.6059 1.7090 C.ar 1 UNK1 0.1493 9 C3 -1.7169 -2.6295 2.6376 C.ar 1 UNK1 0.0017 10 C4 -1.4341 -2.8209 3.9774 C.ar 1 UNK1 0.0628 11 C5 -0.1235 -2.9885 4.3922 C.ar 1 UNK1 0.0609 12 C6 0.9048 -2.9653 3.4674 C.ar 1 UNK1 -0.0200 13 C7 0.6253 -2.7799 2.1260 C.ar 1 UNK1 0.0845 14 Cl 1.9163 -2.7509 0.9658 Cl 1 UNK1 -0.0797 15 Cl1 0.2293 -3.2275 6.0751 Cl 1 UNK1 -0.0820 16 Cl2 -2.7227 -2.8504 5.1403 Cl 1 UNK1 -0.0819 17 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 20 H3 -3.0907 0.0581 -2.9327 H 1 UNK1 0.0529 21 H4 -2.0860 1.1184 -1.9737 H 1 UNK1 0.0529 22 H5 -3.5642 0.4722 -1.3025 H 1 UNK1 0.0529 23 H6 -2.6936 -2.5043 2.3288 H 1 UNK1 0.0670 24 H7 1.8812 -3.0864 3.7788 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 16 1 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 12 24 1 @MOLECULE FDBD02177 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1088 1.4999 0.0196 C.3 1 UNK1 -0.0374 2 C1 -0.0412 -0.0055 0.0065 C.ar 1 UNK1 -0.0168 3 C2 -0.1420 -0.6906 -1.1891 C.ar 1 UNK1 -0.0144 4 C3 -0.0797 -2.0763 -1.2005 C.ar 1 UNK1 0.1300 5 C4 0.0837 -2.7709 -0.0105 C.ar 1 UNK1 -0.0173 6 C5 0.1839 -2.0813 1.1821 C.ar 1 UNK1 -0.0278 7 C6 0.1272 -0.6996 1.1902 C.ar 1 UNK1 0.1293 8 N 0.2353 0.0368 2.4694 N.pl3 1 UNK1 0.0567 9 O 0.8363 1.0952 2.5139 O.2 1 UNK1 -0.1261 10 O1 -0.2768 -0.4156 3.4777 O.2 1 UNK1 -0.1261 11 O2 -0.1790 -2.7525 -2.3751 O.3 1 UNK1 -0.4261 12 P 1.2335 -3.0113 -3.1031 P.3 1 UNK1 0.3609 13 S 2.2461 -1.4473 -3.0683 S.2 1 UNK1 0.0363 14 O3 2.0273 -4.1818 -2.3337 O.3 1 UNK1 -0.3050 15 C7 3.4198 -4.4362 -2.5288 C.3 1 UNK1 0.0464 16 O4 0.9774 -3.4509 -4.6306 O.3 1 UNK1 -0.3050 17 C8 2.0054 -3.4515 -5.6232 C.3 1 UNK1 0.0464 18 H -0.0137 1.8525 1.0254 H 1 UNK1 0.0278 19 H1 -1.0478 1.8183 -0.3827 H 1 UNK1 0.0278 20 H2 0.6871 1.8979 -0.5746 H 1 UNK1 0.0278 21 H3 -0.2635 -0.1718 -2.0729 H 1 UNK1 0.0657 22 H4 0.1303 -3.8018 -0.0165 H 1 UNK1 0.0655 23 H5 0.3012 -2.5977 2.0679 H 1 UNK1 0.0641 24 H6 3.7220 -5.2576 -1.9132 H 1 UNK1 0.0529 25 H7 3.9821 -3.5655 -2.2630 H 1 UNK1 0.0529 26 H8 3.5980 -4.6760 -3.5562 H 1 UNK1 0.0529 27 H9 1.5993 -3.7798 -6.5571 H 1 UNK1 0.0529 28 H10 2.7905 -4.1137 -5.3232 H 1 UNK1 0.0529 29 H11 2.3962 -2.4614 -5.7326 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 8 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 12 16 1 16 14 15 1 17 16 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 15 24 1 25 15 25 1 26 15 26 1 27 17 27 1 28 17 28 1 29 17 29 1 @MOLECULE FDBD02178 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4261 10 C4 2.4668 -3.4464 -2.8041 C.ar 1 UNK1 0.1297 11 C5 3.5762 -3.8486 -2.0746 C.ar 1 UNK1 -0.0184 12 C6 4.0643 -5.1334 -2.2139 C.ar 1 UNK1 -0.0425 13 C7 3.4484 -6.0181 -3.0798 C.ar 1 UNK1 0.0388 14 C8 2.3429 -5.6196 -3.8083 C.ar 1 UNK1 -0.0425 15 C9 1.8472 -4.3378 -3.6680 C.ar 1 UNK1 -0.0184 16 S1 4.0738 -7.6560 -3.2556 S.O 1 UNK1 0.0507 17 O3 5.4320 -7.5238 -2.8593 O.2 1 UNK1 -0.2524 18 C10 3.1614 -8.5794 -1.9885 C.3 1 UNK1 0.0163 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 29 H10 4.0364 -3.1885 -1.4284 H 1 UNK1 0.0654 30 H11 4.8893 -5.4331 -1.6712 H 1 UNK1 0.0630 31 H12 1.8877 -6.2803 -4.4574 H 1 UNK1 0.0630 32 H13 1.0167 -4.0436 -4.2053 H 1 UNK1 0.0654 33 H14 2.1387 -8.6790 -2.2869 H 1 UNK1 0.0368 34 H15 3.2119 -8.0533 -1.0581 H 1 UNK1 0.0368 35 H16 3.5954 -9.5506 -1.8731 H 1 UNK1 0.0368 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 16 1 16 14 15 ar 17 16 17 2 18 16 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 14 31 1 32 15 32 1 33 18 33 1 34 18 34 1 35 18 35 1 @MOLECULE FDBD02179 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0386 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0336 3 C2 0.0057 -0.6883 -1.1977 C.ar 1 UNK1 -0.0155 4 C3 0.0240 -2.0751 -1.2056 C.ar 1 UNK1 0.1299 5 C4 0.0387 -2.7765 -0.0087 C.ar 1 UNK1 -0.0184 6 C5 0.0351 -2.0946 1.1918 C.ar 1 UNK1 -0.0446 7 C6 0.0230 -0.7052 1.2009 C.ar 1 UNK1 0.0107 8 S 0.0184 0.1664 2.7322 S.3 1 UNK1 -0.1283 9 C7 0.0324 -1.1677 3.9612 C.3 1 UNK1 -0.0134 10 O 0.0272 -2.7479 -2.3876 O.3 1 UNK1 -0.4261 11 P 1.4993 -3.0524 -2.9639 P.3 1 UNK1 0.3609 12 S1 2.5527 -1.5221 -2.8169 S.2 1 UNK1 0.0363 13 O1 2.1694 -4.2483 -2.1196 O.3 1 UNK1 -0.3050 14 C8 3.5658 -4.5478 -2.1680 C.3 1 UNK1 0.0464 15 O2 1.3914 -3.4829 -4.5115 O.3 1 UNK1 -0.3050 16 C9 2.5177 -3.5168 -5.3903 C.3 1 UNK1 0.0464 17 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0278 18 H1 -0.8993 1.8503 -0.4880 H 1 UNK1 0.0278 19 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0278 20 H3 -0.0052 -0.1675 -2.0886 H 1 UNK1 0.0657 21 H4 0.0523 -3.8084 -0.0157 H 1 UNK1 0.0654 22 H5 0.0414 -2.6166 2.0820 H 1 UNK1 0.0630 23 H6 0.0307 -0.7465 4.9448 H 1 UNK1 0.0344 24 H7 0.9110 -1.7642 3.8302 H 1 UNK1 0.0344 25 H8 -0.8362 -1.7794 3.8336 H 1 UNK1 0.0344 26 H9 3.7748 -5.3787 -1.5271 H 1 UNK1 0.0529 27 H10 4.1248 -3.6959 -1.8413 H 1 UNK1 0.0529 28 H11 3.8434 -4.7930 -3.1719 H 1 UNK1 0.0529 29 H12 2.2018 -3.8314 -6.3630 H 1 UNK1 0.0529 30 H13 3.2449 -4.2044 -5.0118 H 1 UNK1 0.0529 31 H14 2.9498 -2.5400 -5.4542 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 11 15 1 15 13 14 1 16 15 16 1 17 1 17 1 18 1 18 1 19 1 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE FDBD02180 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK1 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4261 10 C4 3.2611 -1.9833 -2.2444 C.ar 1 UNK1 0.1299 11 C5 3.8108 -0.7099 -2.2766 C.ar 1 UNK1 -0.0184 12 C6 5.1067 -0.5058 -1.8463 C.ar 1 UNK1 -0.0446 13 C7 5.8604 -1.5763 -1.3809 C.ar 1 UNK1 0.0107 14 C8 5.3090 -2.8507 -1.3490 C.ar 1 UNK1 -0.0336 15 C9 6.1251 -4.0128 -0.8445 C.3 1 UNK1 -0.0386 16 C10 4.0105 -3.0516 -1.7747 C.ar 1 UNK1 -0.0155 17 S1 7.5145 -1.3174 -0.8319 S.3 1 UNK1 -0.1283 18 C11 7.7493 0.4655 -1.0704 C.3 1 UNK1 -0.0134 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK1 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK1 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK1 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK1 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK1 0.0252 29 H10 3.2508 0.0851 -2.6223 H 1 UNK1 0.0654 30 H11 5.5154 0.4415 -1.8703 H 1 UNK1 0.0630 31 H12 7.0980 -3.6691 -0.5611 H 1 UNK1 0.0278 32 H13 6.2173 -4.7464 -1.6180 H 1 UNK1 0.0278 33 H14 5.6395 -4.4481 0.0038 H 1 UNK1 0.0278 34 H15 3.5978 -3.9970 -1.7433 H 1 UNK1 0.0657 35 H16 8.7373 0.7393 -0.7641 H 1 UNK1 0.0344 36 H17 7.0327 1.0013 -0.4837 H 1 UNK1 0.0344 37 H18 7.6165 0.7076 -2.1041 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 16 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 17 1 16 14 15 1 17 14 16 ar 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD02181 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.8831 -2.4612 4.6279 C.3 1 UNK1 -0.0645 2 C1 2.3711 -1.9020 3.2990 C.3 1 UNK1 -0.0463 3 C2 1.3217 -2.8510 2.7168 C.3 1 UNK1 0.0054 4 S 0.7145 -2.1879 1.1412 S.3 1 UNK1 -0.0283 5 P 2.2992 -2.6183 -0.1997 P.3 1 UNK1 0.4426 6 O 1.9033 -2.2305 -1.5720 O.2 1 UNK1 -0.2333 7 O1 3.6098 -1.7905 0.2350 O.3 1 UNK1 -0.2914 8 C3 3.6758 -0.3634 0.2010 C.3 1 UNK1 0.0558 9 C4 5.0925 0.0903 0.5585 C.3 1 UNK1 -0.0410 10 O2 2.6226 -4.1950 -0.1598 O.3 1 UNK1 -0.4166 11 C5 1.6097 -4.9787 -0.6145 C.ar 1 UNK1 0.1307 12 C6 0.6392 -5.4388 0.2637 C.ar 1 UNK1 -0.0194 13 C7 -0.3897 -6.2349 -0.2011 C.ar 1 UNK1 -0.0583 14 C8 -0.4525 -6.5736 -1.5401 C.ar 1 UNK1 -0.0615 15 C9 0.5137 -6.1168 -2.4173 C.ar 1 UNK1 -0.0583 16 C10 1.5412 -5.3153 -1.9586 C.ar 1 UNK1 -0.0194 17 H 3.6170 -1.7975 5.0351 H 1 UNK1 0.0230 18 H1 3.3233 -3.4226 4.4644 H 1 UNK1 0.0230 19 H2 2.0671 -2.5545 5.3137 H 1 UNK1 0.0230 20 H3 3.1871 -1.8087 2.6132 H 1 UNK1 0.0271 21 H4 1.9309 -0.9406 3.4626 H 1 UNK1 0.0271 22 H5 0.5057 -2.9444 3.4026 H 1 UNK1 0.0382 23 H6 1.7619 -3.8124 2.5532 H 1 UNK1 0.0382 24 H7 2.9823 0.0426 0.9075 H 1 UNK1 0.0563 25 H8 3.4279 -0.0182 -0.7810 H 1 UNK1 0.0563 26 H9 5.3404 -0.2549 1.5405 H 1 UNK1 0.0252 27 H10 5.1419 1.1589 0.5330 H 1 UNK1 0.0252 28 H11 5.7860 -0.3157 -0.1480 H 1 UNK1 0.0252 29 H12 0.6859 -5.1866 1.2633 H 1 UNK1 0.0654 30 H13 -1.1121 -6.5771 0.4517 H 1 UNK1 0.0619 31 H14 -1.2219 -7.1684 -1.8854 H 1 UNK1 0.0618 32 H15 0.4673 -6.3748 -3.4155 H 1 UNK1 0.0619 33 H16 2.2572 -4.9673 -2.6153 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 16 33 1 @MOLECULE FDBD02182 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK1 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK1 -0.3050 6 C1 -2.7341 0.2674 -1.9458 C.3 1 UNK1 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK1 -0.4246 8 C2 -0.6871 -2.6059 1.7089 C.ar 1 UNK1 0.1493 9 C3 -1.7168 -2.6295 2.6377 C.ar 1 UNK1 0.0013 10 C4 -1.4338 -2.8209 3.9773 C.ar 1 UNK1 0.0576 11 C5 -0.1236 -2.9889 4.3918 C.ar 1 UNK1 0.0333 12 C6 0.9046 -2.9653 3.4674 C.ar 1 UNK1 -0.0253 13 C7 0.6254 -2.7799 2.1261 C.ar 1 UNK1 0.0841 14 Cl 1.9166 -2.7508 0.9660 Cl 1 UNK1 -0.0797 15 I 0.3021 -3.2787 6.4225 I 1 UNK1 -0.0423 16 Cl1 -2.7221 -2.8499 5.1406 Cl 1 UNK1 -0.0824 17 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 20 H3 -3.0907 0.0581 -2.9327 H 1 UNK1 0.0529 21 H4 -2.0860 1.1184 -1.9737 H 1 UNK1 0.0529 22 H5 -3.5642 0.4722 -1.3025 H 1 UNK1 0.0529 23 H6 -2.6936 -2.5043 2.3290 H 1 UNK1 0.0670 24 H7 1.8810 -3.0862 3.7790 H 1 UNK1 0.0644 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 16 1 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 1 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 12 24 1 @MOLECULE FDBD02183 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0385 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0312 3 C2 0.0058 -0.6877 -1.1986 C.ar 1 UNK1 -0.0154 4 C3 0.0251 -2.0747 -1.2056 C.ar 1 UNK1 0.1299 5 C4 0.0406 -2.7720 -0.0061 C.ar 1 UNK1 -0.0183 6 C5 0.0368 -2.0839 1.1915 C.ar 1 UNK1 -0.0422 7 C6 0.0229 -0.7011 1.1957 C.ar 1 UNK1 0.0417 8 S 0.0187 0.1738 2.7252 S.O 1 UNK1 0.0509 9 O -0.4159 -0.8093 3.6546 O.2 1 UNK1 -0.2524 10 C7 1.7769 0.5279 2.9975 C.3 1 UNK1 0.0163 11 O1 0.0283 -2.7494 -2.3852 O.3 1 UNK1 -0.4261 12 P 1.5005 -3.0541 -2.9614 P.3 1 UNK1 0.3609 13 S1 2.5528 -1.5228 -2.8179 S.2 1 UNK1 0.0363 14 O2 2.1717 -4.2478 -2.1147 O.3 1 UNK1 -0.3050 15 C8 3.5683 -4.5464 -2.1630 C.3 1 UNK1 0.0464 16 O3 1.3923 -3.4880 -4.5080 O.3 1 UNK1 -0.3050 17 C9 2.5184 -3.5229 -5.3871 C.3 1 UNK1 0.0464 18 H -0.0185 1.8539 1.0210 H 1 UNK1 0.0278 19 H1 -0.8992 1.8503 -0.4880 H 1 UNK1 0.0278 20 H2 0.8479 1.8741 -0.4962 H 1 UNK1 0.0278 21 H3 -0.0058 -0.1669 -2.0895 H 1 UNK1 0.0657 22 H4 0.0550 -3.8039 -0.0088 H 1 UNK1 0.0654 23 H5 0.0443 -2.6021 2.0839 H 1 UNK1 0.0630 24 H6 2.1042 1.2682 2.2977 H 1 UNK1 0.0368 25 H7 2.3463 -0.3678 2.8617 H 1 UNK1 0.0368 26 H8 1.9172 0.8921 3.9938 H 1 UNK1 0.0368 27 H9 3.7781 -5.3758 -1.5204 H 1 UNK1 0.0529 28 H10 4.1268 -3.6934 -1.8383 H 1 UNK1 0.0529 29 H11 3.8457 -4.7935 -3.1664 H 1 UNK1 0.0529 30 H12 2.2024 -3.8398 -6.3590 H 1 UNK1 0.0529 31 H13 3.2462 -4.2091 -5.0073 H 1 UNK1 0.0529 32 H14 2.9497 -2.5459 -5.4532 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 8 10 1 12 11 12 1 13 12 13 2 14 12 14 1 15 12 16 1 16 14 15 1 17 16 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 15 27 1 28 15 28 1 29 15 29 1 30 17 30 1 31 17 31 1 32 17 32 1 @MOLECULE FDBD02184 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4261 10 C4 2.4668 -3.4464 -2.8041 C.ar 1 UNK1 0.1298 11 C5 3.5762 -3.8486 -2.0746 C.ar 1 UNK1 -0.0173 12 C6 4.0643 -5.1334 -2.2139 C.ar 1 UNK1 -0.0280 13 C7 3.4481 -6.0183 -3.0794 C.ar 1 UNK1 0.1264 14 C8 2.3426 -5.6197 -3.8080 C.ar 1 UNK1 -0.0280 15 C9 1.8472 -4.3378 -3.6680 C.ar 1 UNK1 -0.0173 16 N 3.9732 -7.3942 -3.2267 N.pl3 1 UNK1 0.0564 17 O3 4.9472 -7.7462 -2.5858 O.2 1 UNK1 -0.1261 18 O4 3.4312 -8.1745 -3.9889 O.2 1 UNK1 -0.1261 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 29 H10 4.0364 -3.1885 -1.4284 H 1 UNK1 0.0655 30 H11 4.8896 -5.4330 -1.6715 H 1 UNK1 0.0641 31 H12 1.8872 -6.2804 -4.4569 H 1 UNK1 0.0641 32 H13 1.0169 -4.0434 -4.2056 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 16 1 16 14 15 ar 17 16 17 2 18 16 18 2 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 14 31 1 32 15 32 1 @MOLECULE FDBD02185 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK1 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK1 -0.3050 6 C1 -3.3564 -1.2890 -1.6949 C.3 1 UNK1 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK1 -0.4261 8 C2 -2.0340 -3.1796 0.7391 C.ar 1 UNK1 0.1298 9 C3 -2.4416 -3.2412 2.0638 C.ar 1 UNK1 -0.0173 10 C4 -3.5306 -4.0154 2.4148 C.ar 1 UNK1 -0.0280 11 C5 -4.2140 -4.7285 1.4473 C.ar 1 UNK1 0.1264 12 C6 -3.8094 -4.6692 0.1265 C.ar 1 UNK1 -0.0280 13 C7 -2.7246 -3.8919 -0.2306 C.ar 1 UNK1 -0.0173 14 N -5.3803 -5.5571 1.8262 N.pl3 1 UNK1 0.0564 15 O3 -5.7374 -5.6105 2.9894 O.2 1 UNK1 -0.1261 16 O4 -5.9831 -6.1858 0.9747 O.2 1 UNK1 -0.1261 17 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 20 H3 -3.5830 -1.1731 -2.7342 H 1 UNK1 0.0529 21 H4 -4.0309 -0.6949 -1.1144 H 1 UNK1 0.0529 22 H5 -3.4600 -2.3178 -1.4198 H 1 UNK1 0.0529 23 H6 -1.9318 -2.7092 2.7863 H 1 UNK1 0.0655 24 H7 -3.8343 -4.0615 3.4000 H 1 UNK1 0.0641 25 H8 -4.3182 -5.2060 -0.5932 H 1 UNK1 0.0641 26 H9 -2.4282 -3.8412 -1.2178 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar 15 14 15 2 16 14 16 2 17 1 17 1 18 1 18 1 19 1 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBD02186 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2456 1.5091 0.2636 C.3 1 UNK1 -0.0411 2 C1 -0.1130 -0.0142 0.2083 C.3 1 UNK1 0.0525 3 O 0.5233 -0.3929 -1.0139 O.3 1 UNK1 -0.3236 4 P 0.8253 -1.9246 -1.4073 P.3 1 UNK1 0.2299 5 S -0.6759 -2.9670 -1.0432 S.2 1 UNK1 0.0032 6 O1 1.1750 -2.0167 -2.9762 O.3 1 UNK1 -0.3236 7 C2 1.7682 -3.1708 -3.5748 C.3 1 UNK1 0.0525 8 C3 1.8470 -2.9757 -5.0903 C.3 1 UNK1 -0.0411 9 S1 2.4703 -2.6342 -0.2737 S.3 1 UNK1 -0.0628 10 C4 3.8477 -1.6169 -0.8725 C.3 1 UNK1 0.0529 11 S2 3.7221 0.0483 -0.1640 S.3 1 UNK1 -0.1125 12 C5 4.2442 -0.1894 1.5020 C.ar 1 UNK1 0.0284 13 C6 4.6236 -1.4523 1.9393 C.ar 1 UNK1 -0.0285 14 C7 5.0330 -1.6350 3.2466 C.ar 1 UNK1 0.0421 15 C8 5.0652 -0.5615 4.1198 C.ar 1 UNK1 -0.0419 16 C9 4.6878 0.6967 3.6880 C.ar 1 UNK1 -0.0409 17 C10 4.2829 0.8877 2.3806 C.ar 1 UNK1 0.0544 18 Cl 3.8099 2.4679 1.8394 Cl 1 UNK1 -0.0824 19 Cl1 5.5067 -3.2128 3.7944 Cl 1 UNK1 -0.0835 20 H -0.7220 1.7926 1.1788 H 1 UNK1 0.0252 21 H1 -0.8339 1.8462 -0.5641 H 1 UNK1 0.0252 22 H2 0.7264 1.9537 0.2149 H 1 UNK1 0.0252 23 H3 -1.0850 -0.4588 0.2570 H 1 UNK1 0.0561 24 H4 0.4753 -0.3513 1.0360 H 1 UNK1 0.0561 25 H5 1.1720 -4.0321 -3.3566 H 1 UNK1 0.0561 26 H6 2.7535 -3.3101 -3.1814 H 1 UNK1 0.0561 27 H7 0.8617 -2.8364 -5.4837 H 1 UNK1 0.0252 28 H8 2.2911 -3.8398 -5.5385 H 1 UNK1 0.0252 29 H9 2.4432 -2.1144 -5.3085 H 1 UNK1 0.0252 30 H10 3.8072 -1.5544 -1.9399 H 1 UNK1 0.0497 31 H11 4.7747 -2.0616 -0.5762 H 1 UNK1 0.0497 32 H12 4.5997 -2.2530 1.2887 H 1 UNK1 0.0643 33 H13 5.3716 -0.7005 5.0954 H 1 UNK1 0.0633 34 H14 4.7085 1.4941 4.3428 H 1 UNK1 0.0633 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 17 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 19 1 17 15 16 ar 18 16 17 ar 19 17 18 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 10 30 1 31 10 31 1 32 13 32 1 33 15 33 1 34 16 34 1 @MOLECULE FDBD02187 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK1 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK1 -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK1 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK1 -0.4260 8 C2 -1.0911 -2.5937 -1.5001 C.ar 1 UNK1 0.1319 9 C3 -2.1449 -2.4864 -0.6040 C.ar 1 UNK1 -0.0180 10 C4 -3.4410 -2.6891 -1.0362 C.ar 1 UNK1 -0.0377 11 C5 -3.6888 -2.9994 -2.3618 C.ar 1 UNK1 0.0713 12 C6 -2.6393 -3.1073 -3.2567 C.ar 1 UNK1 0.1479 13 C7 -1.3420 -2.8988 -2.8296 C.ar 1 UNK1 0.0122 14 N -2.9070 -3.4403 -4.6738 N.pl3 1 UNK1 0.0580 15 O3 -1.9833 -3.5353 -5.4620 O.2 1 UNK1 -0.1261 16 O4 -4.0509 -3.6192 -5.0517 O.2 1 UNK1 -0.1261 17 Cl -5.3187 -3.2542 -2.9025 Cl 1 UNK1 -0.0812 18 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 21 H3 4.0882 0.1460 -1.2074 H 1 UNK1 0.0529 22 H4 2.7391 1.1773 -0.7958 H 1 UNK1 0.0529 23 H5 2.9065 0.5661 -2.4241 H 1 UNK1 0.0529 24 H6 -1.9605 -2.2553 0.3847 H 1 UNK1 0.0655 25 H7 -4.2251 -2.6091 -0.3701 H 1 UNK1 0.0634 26 H8 -0.5602 -2.9700 -3.4994 H 1 UNK1 0.0677 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 17 1 14 12 13 ar 15 12 14 1 16 14 15 2 17 14 16 2 18 1 18 1 19 1 19 1 20 1 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 9 24 1 25 10 25 1 26 13 26 1 @MOLECULE FDBD02188 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.5480 -1.8623 0.4987 C.3 1 UNK1 -0.0645 2 C1 -4.0581 -1.5203 0.5638 C.3 1 UNK1 -0.0463 3 C2 -3.2494 -2.6346 -0.1035 C.3 1 UNK1 0.0054 4 S -1.4830 -2.2291 -0.0264 S.3 1 UNK1 -0.0283 5 P -0.9795 -2.6714 1.9849 P.3 1 UNK1 0.4426 6 O 0.4146 -2.2504 2.2485 O.2 1 UNK1 -0.2333 7 O1 -1.9748 -1.8813 2.9735 O.3 1 UNK1 -0.2914 8 C3 -2.0005 -0.4562 3.0761 C.3 1 UNK1 0.0558 9 C4 -3.0252 -0.0394 4.1331 C.3 1 UNK1 -0.0410 10 O2 -1.1185 -4.2555 2.2370 O.3 1 UNK1 -0.4151 11 C5 -0.2392 -5.0081 1.5240 C.ar 1 UNK1 0.1489 12 C6 1.0929 -5.0680 1.9059 C.ar 1 UNK1 -0.0169 13 C7 1.9850 -5.8337 1.1805 C.ar 1 UNK1 -0.0442 14 C8 1.5510 -6.5409 0.0733 C.ar 1 UNK1 0.0195 15 C9 0.2233 -6.4828 -0.3103 C.ar 1 UNK1 -0.0258 16 C10 -0.6741 -5.7223 0.4161 C.ar 1 UNK1 0.0841 17 Cl -2.3405 -5.6494 -0.0652 Cl 1 UNK1 -0.0797 18 Br 2.7750 -7.5880 -0.9174 Br 1 UNK1 -0.0502 19 H -6.1135 -1.0830 0.9654 H 1 UNK1 0.0230 20 H1 -5.7246 -2.7859 1.0093 H 1 UNK1 0.0230 21 H2 -5.8478 -1.9571 -0.5240 H 1 UNK1 0.0230 22 H3 -3.7583 -1.4255 1.5865 H 1 UNK1 0.0271 23 H4 -3.8815 -0.5967 0.0532 H 1 UNK1 0.0271 24 H5 -3.5493 -2.7295 -1.1262 H 1 UNK1 0.0382 25 H6 -3.4259 -3.5582 0.4071 H 1 UNK1 0.0382 26 H7 -2.2721 -0.0354 2.1306 H 1 UNK1 0.0563 27 H8 -1.0315 -0.1015 3.3593 H 1 UNK1 0.0563 28 H9 -3.9941 -0.3942 3.8499 H 1 UNK1 0.0252 29 H10 -3.0445 1.0277 4.2099 H 1 UNK1 0.0252 30 H11 -2.7536 -0.4602 5.0786 H 1 UNK1 0.0252 31 H12 1.4174 -4.5408 2.7316 H 1 UNK1 0.0655 32 H13 2.9761 -5.8783 1.4647 H 1 UNK1 0.0630 33 H14 -0.0975 -7.0074 -1.1391 H 1 UNK1 0.0644 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 18 1 17 15 16 ar 18 16 17 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 12 31 1 32 13 32 1 33 15 33 1 @MOLECULE FDBD02189 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.4726 -2.5626 0.2615 C.3 1 UNK1 -0.0645 2 C1 -4.0629 -1.9933 0.4334 C.3 1 UNK1 -0.0464 3 C2 -3.0479 -2.9429 -0.2061 C.3 1 UNK1 0.0029 4 S -1.3765 -2.2679 -0.0022 S.3 1 UNK1 -0.0617 5 P -0.9410 -2.6789 2.0315 P.3 1 UNK1 0.2792 6 S1 0.7986 -2.1331 2.4168 S.2 1 UNK1 0.0163 7 O -1.9748 -1.8813 2.9735 O.3 1 UNK1 -0.3150 8 C3 -2.2942 -0.5013 2.7847 C.3 1 UNK1 0.0534 9 C4 -3.2196 -0.0335 3.9097 C.3 1 UNK1 -0.0411 10 O1 -1.0796 -4.2601 2.3010 O.3 1 UNK1 -0.4364 11 C5 -0.0495 -4.9975 1.8077 C.ar 1 UNK1 0.1466 12 C6 1.1768 -4.9982 2.4555 C.ar 1 UNK1 -0.0167 13 C7 2.2225 -5.7480 1.9528 C.ar 1 UNK1 -0.0398 14 C8 2.0476 -6.4984 0.8034 C.ar 1 UNK1 0.0426 15 C9 0.8255 -6.4997 0.1550 C.ar 1 UNK1 -0.0215 16 C10 -0.2253 -5.7551 0.6580 C.ar 1 UNK1 0.0843 17 Cl -1.7589 -5.7567 -0.1555 Cl 1 UNK1 -0.0797 18 Cl1 3.3638 -7.4392 0.1738 Cl 1 UNK1 -0.0835 19 H -6.1824 -1.8985 0.7087 H 1 UNK1 0.0230 20 H1 -5.5311 -3.5196 0.7364 H 1 UNK1 0.0230 21 H2 -5.6901 -2.6678 -0.7809 H 1 UNK1 0.0230 22 H3 -3.8454 -1.8881 1.4758 H 1 UNK1 0.0271 23 H4 -4.0044 -1.0363 -0.0415 H 1 UNK1 0.0271 24 H5 -3.2654 -3.0481 -1.2485 H 1 UNK1 0.0381 25 H6 -3.1064 -3.9000 0.2688 H 1 UNK1 0.0381 26 H7 -2.7856 -0.3746 1.8427 H 1 UNK1 0.0562 27 H8 -1.3948 0.0781 2.7985 H 1 UNK1 0.0562 28 H9 -4.1190 -0.6129 3.8958 H 1 UNK1 0.0252 29 H10 -3.4588 0.9998 3.7683 H 1 UNK1 0.0252 30 H11 -2.7282 -0.1602 4.8517 H 1 UNK1 0.0252 31 H12 1.3081 -4.4388 3.3127 H 1 UNK1 0.0655 32 H13 3.1350 -5.7485 2.4349 H 1 UNK1 0.0633 33 H14 0.6982 -7.0566 -0.7044 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 18 1 17 15 16 ar 18 16 17 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 12 31 1 32 13 32 1 33 15 33 1 @MOLECULE FDBD02190 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.4181 -2.7734 0.1621 C.3 1 UNK1 -0.0645 2 C1 -4.0465 -2.1320 0.3816 C.3 1 UNK1 -0.0464 3 C2 -2.9662 -3.0067 -0.2576 C.3 1 UNK1 0.0029 4 S -1.3400 -2.2462 0.0026 S.3 1 UNK1 -0.0617 5 P -0.9327 -2.6760 2.0382 P.3 1 UNK1 0.2792 6 S1 0.8044 -2.1419 2.4504 S.2 1 UNK1 0.0163 7 O -1.9748 -1.8813 2.9735 O.3 1 UNK1 -0.3150 8 C3 -2.2942 -0.5013 2.7847 C.3 1 UNK1 0.0534 9 C4 -3.2196 -0.0335 3.9097 C.3 1 UNK1 -0.0411 10 O1 -1.0822 -4.2587 2.2928 O.3 1 UNK1 -0.4378 11 C5 -0.0489 -4.9973 1.8064 C.ar 1 UNK1 0.1283 12 C6 -0.0952 -5.4832 0.5080 C.ar 1 UNK1 -0.0185 13 C7 0.9532 -6.2335 0.0132 C.ar 1 UNK1 -0.0449 14 C8 2.0547 -6.5013 0.8162 C.ar 1 UNK1 0.0078 15 C9 2.1002 -6.0138 2.1163 C.ar 1 UNK1 -0.0449 16 C10 1.0530 -5.2592 2.6072 C.ar 1 UNK1 -0.0185 17 S2 3.3929 -7.4591 0.1864 S.3 1 UNK1 -0.1286 18 C11 4.5457 -7.5191 1.5857 C.3 1 UNK1 -0.0135 19 H -6.1736 -2.1616 0.6092 H 1 UNK1 0.0230 20 H1 -5.4337 -3.7445 0.6111 H 1 UNK1 0.0230 21 H2 -5.6063 -2.8626 -0.8874 H 1 UNK1 0.0230 22 H3 -3.8583 -2.0428 1.4311 H 1 UNK1 0.0271 23 H4 -4.0310 -1.1609 -0.0674 H 1 UNK1 0.0271 24 H5 -3.1544 -3.0960 -1.3071 H 1 UNK1 0.0381 25 H6 -2.9817 -3.9778 0.1914 H 1 UNK1 0.0381 26 H7 -2.7856 -0.3746 1.8427 H 1 UNK1 0.0562 27 H8 -1.3948 0.0781 2.7985 H 1 UNK1 0.0562 28 H9 -4.1190 -0.6129 3.8958 H 1 UNK1 0.0252 29 H10 -3.4588 0.9998 3.7683 H 1 UNK1 0.0252 30 H11 -2.7282 -0.1602 4.8517 H 1 UNK1 0.0252 31 H12 -0.9135 -5.2839 -0.0884 H 1 UNK1 0.0654 32 H13 0.9184 -6.5951 -0.9527 H 1 UNK1 0.0630 33 H14 2.9162 -6.2155 2.7150 H 1 UNK1 0.0630 34 H15 1.0902 -4.8900 3.5702 H 1 UNK1 0.0654 35 H16 5.4107 -8.0860 1.3112 H 1 UNK1 0.0344 36 H17 4.0666 -7.9823 2.4229 H 1 UNK1 0.0344 37 H18 4.8398 -6.5244 1.8485 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 17 1 17 15 16 ar 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 12 31 1 32 13 32 1 33 15 33 1 34 16 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD02191 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9038 -1.7651 -1.4568 C.3 1 UNK1 0.0464 2 O -0.8487 -1.3716 -0.5770 O.3 1 UNK1 -0.3050 3 P 0.3429 -2.3618 -0.1389 P.3 1 UNK1 0.3609 4 S -0.3659 -4.0252 0.3121 S.2 1 UNK1 0.0363 5 O1 1.3759 -2.5324 -1.3619 O.3 1 UNK1 -0.3050 6 C1 2.3583 -3.5690 -1.4122 C.3 1 UNK1 0.0464 7 O2 1.1137 -1.7442 1.1325 O.3 1 UNK1 -0.4261 8 C2 1.9162 -2.6325 1.7779 C.ar 1 UNK1 0.1297 9 C3 1.4057 -3.4034 2.8121 C.ar 1 UNK1 -0.0184 10 C4 2.2196 -4.3056 3.4680 C.ar 1 UNK1 -0.0445 11 C5 3.5501 -4.4411 3.0919 C.ar 1 UNK1 0.0130 12 C6 4.0602 -3.6686 2.0560 C.ar 1 UNK1 -0.0445 13 C7 3.2431 -2.7711 1.3977 C.ar 1 UNK1 -0.0184 14 S1 4.5900 -5.5916 3.9284 S.3 1 UNK1 -0.0894 15 C8 3.5595 -6.1845 5.2289 C.ar 1 UNK1 0.0130 16 C9 2.8128 -7.3426 5.0511 C.ar 1 UNK1 -0.0445 17 C10 2.0060 -7.8066 6.0710 C.ar 1 UNK1 -0.0184 18 C11 1.9407 -7.1169 7.2729 C.ar 1 UNK1 0.1297 19 C12 2.6858 -5.9605 7.4515 C.ar 1 UNK1 -0.0184 20 C13 3.4974 -5.4975 6.4348 C.ar 1 UNK1 -0.0445 21 O3 1.1453 -7.5746 8.2766 O.3 1 UNK1 -0.4261 22 P1 1.8804 -8.5963 9.2805 P.3 1 UNK1 0.3609 23 S2 3.5635 -7.9297 9.7227 S.2 1 UNK1 0.0363 24 O4 0.9999 -8.7610 10.6183 O.3 1 UNK1 -0.3050 25 C14 1.5112 -9.3409 11.8200 C.3 1 UNK1 0.0464 26 O5 2.0419 -10.0293 8.5645 O.3 1 UNK1 -0.3050 27 C15 3.0087 -10.2847 7.5436 C.3 1 UNK1 0.0464 28 H -2.5737 -0.9432 -1.6004 H 1 UNK1 0.0529 29 H1 -2.4363 -2.5887 -1.0291 H 1 UNK1 0.0529 30 H2 -1.4914 -2.0580 -2.3997 H 1 UNK1 0.0529 31 H3 2.9249 -3.4799 -2.3155 H 1 UNK1 0.0529 32 H4 1.8726 -4.5221 -1.3884 H 1 UNK1 0.0529 33 H5 3.0130 -3.4811 -0.5704 H 1 UNK1 0.0529 34 H6 0.4173 -3.3026 3.0913 H 1 UNK1 0.0654 35 H7 1.8397 -4.8790 4.2373 H 1 UNK1 0.0630 36 H8 5.0495 -3.7655 1.7786 H 1 UNK1 0.0630 37 H9 3.6196 -2.2032 0.6226 H 1 UNK1 0.0654 38 H10 2.8612 -7.8558 4.1571 H 1 UNK1 0.0630 39 H11 1.4513 -8.6668 5.9391 H 1 UNK1 0.0654 40 H12 2.6335 -5.4460 8.3446 H 1 UNK1 0.0654 41 H13 4.0576 -4.6415 6.5707 H 1 UNK1 0.0630 42 H14 0.7466 -9.3428 12.5685 H 1 UNK1 0.0529 43 H15 2.3466 -8.7682 12.1650 H 1 UNK1 0.0529 44 H16 1.8233 -10.3459 11.6263 H 1 UNK1 0.0529 45 H17 2.9274 -11.3020 7.2219 H 1 UNK1 0.0529 46 H18 3.9908 -10.1105 7.9308 H 1 UNK1 0.0529 47 H19 2.8317 -9.6329 6.7137 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 7 1 6 5 6 1 7 7 8 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar 15 14 15 1 16 15 20 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 21 22 1 24 22 23 2 25 22 24 1 26 22 26 1 27 24 25 1 28 26 27 1 29 1 28 1 30 1 29 1 31 1 30 1 32 6 31 1 33 6 32 1 34 6 33 1 35 9 34 1 36 10 35 1 37 12 36 1 38 13 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 25 42 1 44 25 43 1 45 25 44 1 46 27 45 1 47 27 46 1 48 27 47 1 @MOLECULE FDBD02192 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3436 1.0853 0.0517 C.3 1 UNK1 -0.0410 2 C1 0.0795 -0.4187 -0.0449 C.3 1 UNK1 0.0548 3 O -1.3212 -0.6661 0.0926 O.3 1 UNK1 -0.3020 4 P -1.9600 -2.1431 0.0406 P.3 1 UNK1 0.3612 5 S -1.2136 -3.0931 -1.3783 S.2 1 UNK1 0.0363 6 O1 -1.6509 -2.9104 1.4218 O.3 1 UNK1 -0.3050 7 C2 -1.8219 -4.3198 1.5843 C.3 1 UNK1 0.0464 8 O2 -3.5527 -2.0319 -0.1668 O.3 1 UNK1 -0.4245 9 C3 -3.9225 -1.6640 -1.4222 C.ar 1 UNK1 0.1493 10 C4 -3.8796 -2.5864 -2.4570 C.ar 1 UNK1 0.0017 11 C5 -4.2565 -2.2106 -3.7330 C.ar 1 UNK1 0.0628 12 C6 -4.6762 -0.9138 -3.9782 C.ar 1 UNK1 0.0609 13 C7 -4.7197 0.0075 -2.9473 C.ar 1 UNK1 -0.0200 14 C8 -4.3489 -0.3663 -1.6688 C.ar 1 UNK1 0.0845 15 Cl -4.4037 0.7904 -0.3754 Cl 1 UNK1 -0.0797 16 Cl1 -5.1479 -0.4437 -5.5814 Cl 1 UNK1 -0.0820 17 Cl2 -4.2030 -3.3647 -5.0287 Cl 1 UNK1 -0.0819 18 H 1.3924 1.2706 -0.0513 H 1 UNK1 0.0252 19 H1 0.0093 1.4458 1.0021 H 1 UNK1 0.0252 20 H2 -0.1862 1.5913 -0.7282 H 1 UNK1 0.0252 21 H3 0.6093 -0.9247 0.7350 H 1 UNK1 0.0562 22 H4 0.4138 -0.7792 -0.9952 H 1 UNK1 0.0562 23 H5 -1.5552 -4.5987 2.5823 H 1 UNK1 0.0529 24 H6 -1.1943 -4.8377 0.8895 H 1 UNK1 0.0529 25 H7 -2.8442 -4.5783 1.4028 H 1 UNK1 0.0529 26 H8 -3.5665 -3.5527 -2.2746 H 1 UNK1 0.0670 27 H9 -5.0291 0.9744 -3.1326 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 8 1 7 6 7 1 8 8 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 17 1 14 12 13 ar 15 12 16 1 16 13 14 ar 17 14 15 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 10 26 1 27 13 27 1 @MOLECULE FDBD02193 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2544 1.1029 -0.1804 C.3 1 UNK1 -0.0645 2 C1 0.8718 -0.3780 -0.1422 C.3 1 UNK1 -0.0463 3 C2 -0.6470 -0.5091 -0.0126 C.3 1 UNK1 0.0054 4 S -1.1007 -2.2649 0.0327 S.3 1 UNK1 -0.0283 5 P -0.5991 -2.8361 2.0118 P.3 1 UNK1 0.4427 6 O 0.7929 -2.4282 2.3052 O.2 1 UNK1 -0.2333 7 O1 -1.5991 -2.1160 3.0479 O.3 1 UNK1 -0.2914 8 C3 -1.6123 -0.7034 3.2628 C.3 1 UNK1 0.0558 9 C4 -2.4969 -0.3791 4.4683 C.3 1 UNK1 -0.0410 10 O2 -0.7326 -4.4338 2.1593 O.3 1 UNK1 -0.4136 11 C5 0.1510 -5.1350 1.4003 C.ar 1 UNK1 0.1672 12 C6 -0.1858 -5.5060 0.1061 C.ar 1 UNK1 0.0859 13 C7 0.7144 -6.2191 -0.6639 C.ar 1 UNK1 -0.0214 14 C8 1.9499 -6.5633 -0.1450 C.ar 1 UNK1 0.0440 15 C9 2.2877 -6.1949 1.1452 C.ar 1 UNK1 -0.0214 16 C10 1.3933 -5.4760 1.9165 C.ar 1 UNK1 0.0859 17 Cl 1.8179 -5.0136 3.5351 Cl 1 UNK1 -0.0797 18 Cl1 3.0779 -7.4591 -1.1139 Cl 1 UNK1 -0.0834 19 Cl2 -1.7363 -5.0755 -0.5453 Cl 1 UNK1 -0.0797 20 H 2.3166 1.1946 -0.2710 H 1 UNK1 0.0230 21 H1 0.9311 1.5782 0.7221 H 1 UNK1 0.0230 22 H2 0.7831 1.5715 -1.0189 H 1 UNK1 0.0230 23 H3 1.3431 -0.8466 0.6963 H 1 UNK1 0.0271 24 H4 1.1951 -0.8533 -1.0447 H 1 UNK1 0.0271 25 H5 -1.1183 -0.0405 -0.8511 H 1 UNK1 0.0382 26 H6 -0.9703 -0.0338 0.8899 H 1 UNK1 0.0382 27 H7 -2.0002 -0.2141 2.3939 H 1 UNK1 0.0563 28 H8 -0.6157 -0.3617 3.4496 H 1 UNK1 0.0563 29 H9 -3.4935 -0.7207 4.2815 H 1 UNK1 0.0252 30 H10 -2.5067 0.6787 4.6292 H 1 UNK1 0.0252 31 H11 -2.1091 -0.8684 5.3372 H 1 UNK1 0.0252 32 H12 0.4645 -6.4948 -1.6265 H 1 UNK1 0.0648 33 H13 3.2079 -6.4569 1.5321 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 10 1 8 7 8 1 9 8 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 12 19 1 15 13 14 ar 16 14 15 ar 17 14 18 1 18 15 16 ar 19 16 17 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 3 25 1 26 3 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 13 32 1 33 15 33 1 @MOLECULE FDBD02194 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3615 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK1 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK1 -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK1 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK1 -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.4222 10 C4 2.4670 -3.4469 -2.8042 C.ar 1 UNK1 0.1780 11 C5 3.5773 -3.8492 -2.0740 C.ar 1 UNK1 0.0866 12 C6 4.0656 -5.1346 -2.2133 C.ar 1 UNK1 -0.0213 13 C7 3.4486 -6.0198 -3.0798 C.ar 1 UNK1 0.0447 14 C8 2.3423 -5.6203 -3.8079 C.ar 1 UNK1 -0.0094 15 C9 1.8476 -4.3376 -3.6676 C.ar 1 UNK1 0.1709 16 N 0.6635 -3.9113 -4.4469 N.pl3 1 UNK1 0.0601 17 O3 0.1249 -4.6912 -5.2119 O.2 1 UNK1 -0.1260 18 O4 0.2277 -2.7807 -4.3230 O.2 1 UNK1 -0.1260 19 Cl 4.0640 -7.6337 -3.2536 Cl 1 UNK1 -0.0834 20 Cl1 4.3516 -2.7385 -0.9875 Cl 1 UNK1 -0.0796 21 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 26 H5 -0.6398 -4.4982 -1.1191 H 1 UNK1 0.0562 27 H6 -0.0461 -4.5052 -2.7624 H 1 UNK1 0.0562 28 H7 -2.8765 -3.8736 -1.9298 H 1 UNK1 0.0252 29 H8 -2.3467 -5.3695 -2.6610 H 1 UNK1 0.0252 30 H9 -2.2828 -3.8806 -3.5731 H 1 UNK1 0.0252 31 H10 4.8908 -5.4344 -1.6709 H 1 UNK1 0.0648 32 H11 1.8860 -6.2808 -4.4564 H 1 UNK1 0.0656 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 11 20 1 14 12 13 ar 15 13 14 ar 16 13 19 1 17 14 15 ar 18 15 16 1 19 16 17 2 20 16 18 2 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 12 31 1 32 14 32 1 @MOLECULE FDBD02195 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0648 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0458 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0447 4 C3 0.7386 -2.0043 -1.2651 C.2 1 UNK1 0.3080 5 O 0.2324 -2.6204 -0.3573 O.2 1 UNK1 -0.2508 6 O1 1.3193 -2.6621 -2.2809 O.3 1 UNK1 -0.4445 7 C4 1.3016 -4.1128 -2.2227 C.3 1 UNK1 0.2487 8 C5 2.0046 -4.6813 -3.4570 C.3 1 UNK1 0.2382 9 Cl 3.7117 -4.1022 -3.4964 Cl 1 UNK1 -0.0787 10 Cl1 1.9827 -6.4828 -3.3847 Cl 1 UNK1 -0.0787 11 Cl2 1.1481 -4.1290 -4.9443 Cl 1 UNK1 -0.0787 12 P 2.1676 -4.6712 -0.7189 P.3 1 UNK1 0.3766 13 O2 3.5688 -4.1959 -0.7513 O.2 1 UNK1 -0.2544 14 O3 1.4278 -4.0730 0.5799 O.3 1 UNK1 -0.3087 15 C6 1.9270 -4.2441 1.9078 C.3 1 UNK1 0.0458 16 O4 2.1480 -6.2798 -0.6544 O.3 1 UNK1 -0.3087 17 C7 2.8352 -7.0268 0.3515 C.3 1 UNK1 0.0458 18 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 19 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 20 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 21 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0268 22 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0268 23 H5 1.7220 -0.1272 -1.2644 H 1 UNK1 0.0377 24 H6 0.2007 -0.1430 -2.1236 H 1 UNK1 0.0377 25 H7 0.2886 -4.4565 -2.1993 H 1 UNK1 0.0907 26 H8 1.2700 -3.7614 2.6008 H 1 UNK1 0.0529 27 H9 2.9027 -3.8111 1.9806 H 1 UNK1 0.0529 28 H10 1.9821 -5.2879 2.1364 H 1 UNK1 0.0529 29 H11 2.6770 -8.0726 0.1896 H 1 UNK1 0.0529 30 H12 2.4608 -6.7546 1.3162 H 1 UNK1 0.0529 31 H13 3.8824 -6.8126 0.3019 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 7 12 1 9 8 9 1 10 8 10 1 11 8 11 1 12 12 13 2 13 12 14 1 14 12 16 1 15 14 15 1 16 16 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 3 23 1 23 3 24 1 24 7 25 1 25 15 26 1 26 15 27 1 27 15 28 1 28 17 29 1 29 17 30 1 30 17 31 1 @MOLECULE FDBD02196 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0458 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3094 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3646 4 O1 -2.2020 -0.5022 -1.1227 O.2 1 UNK1 -0.2556 5 C1 -0.8907 -2.6594 -0.1535 C.3 1 UNK1 0.2028 6 C2 -2.1624 -3.5101 -0.1460 C.3 1 UNK1 0.2272 7 Cl -1.7219 -5.2509 -0.3077 Cl 1 UNK1 -0.0799 8 Cl1 -3.0466 -3.2554 1.4046 Cl 1 UNK1 -0.0799 9 Cl2 -3.2173 -3.0264 -1.5258 Cl 1 UNK1 -0.0799 10 O2 -0.1899 -2.8613 -1.3824 O.3 1 UNK1 -0.3764 11 O3 -2.1257 -0.6718 1.3945 O.3 1 UNK1 -0.3094 12 C3 -2.7003 0.5828 1.7658 C.3 1 UNK1 0.0458 13 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 14 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 15 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 16 H3 -0.2647 -2.9464 0.6654 H 1 UNK1 0.0764 17 H4 -0.7574 -2.6011 -2.1248 H 1 UNK1 0.2107 18 H5 -3.1702 0.4906 2.7227 H 1 UNK1 0.0529 19 H6 -3.4287 0.8711 1.0370 H 1 UNK1 0.0529 20 H7 -1.9322 1.3260 1.8158 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 6 8 1 10 6 9 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 5 16 1 16 10 17 1 17 12 18 1 18 12 19 1 19 12 20 1 @MOLECULE FDBD02197 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0141 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.2099 3 C1 0.0224 -0.6841 1.1654 C.2 1 UNK1 0.2343 4 O 0.0388 -1.8963 1.1588 O.2 1 UNK1 -0.2742 5 C2 0.0246 0.0623 2.4746 C.3 1 UNK1 0.0773 6 S 0.0537 -1.1238 3.8468 S.3 1 UNK1 -0.0918 7 P 2.0586 -1.8129 3.8390 P.3 1 UNK1 0.0996 8 S1 2.4356 -2.6085 2.1966 S.2 1 UNK1 -0.0263 9 C3 3.1860 -0.4053 4.1055 C.3 1 UNK1 -0.0068 10 O1 2.2598 -2.8920 5.0168 O.3 1 UNK1 -0.3466 11 C4 3.5062 -3.5429 5.2715 C.3 1 UNK1 0.0421 12 C5 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.4087 13 O2 0.0165 -1.8861 -1.1755 O.2 1 UNK1 -0.2258 14 O3 -0.0202 0.0075 -2.3306 O.3 1 UNK1 -0.4533 15 C6 -0.0211 -0.7767 -3.5526 C.3 1 UNK1 0.0833 16 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0434 17 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0434 18 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0434 19 H3 -0.8567 0.6652 2.5429 H 1 UNK1 0.0475 20 H4 0.8903 0.6890 2.5264 H 1 UNK1 0.0475 21 H5 3.0523 0.3119 3.3228 H 1 UNK1 0.0311 22 H6 4.1979 -0.7531 4.1016 H 1 UNK1 0.0311 23 H7 2.9695 0.0515 5.0486 H 1 UNK1 0.0311 24 H8 3.3961 -4.2132 6.0983 H 1 UNK1 0.0527 25 H9 4.2505 -2.8100 5.5032 H 1 UNK1 0.0527 26 H10 3.8052 -4.0930 4.4038 H 1 UNK1 0.0527 27 H11 -0.0381 -0.1204 -4.3975 H 1 UNK1 0.0661 28 H12 -0.8865 -1.4057 -3.5721 H 1 UNK1 0.0661 29 H13 0.8606 -1.3819 -3.5887 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 3 am 3 2 12 am 4 3 4 2 5 3 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 7 10 1 11 10 11 1 12 12 13 2 13 12 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 5 19 1 19 5 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 15 27 1 27 15 28 1 28 15 29 1 @MOLECULE FDBD02198 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0412 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0505 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.3431 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.1067 5 S -0.9888 -2.8605 -1.5255 S.2 1 UNK1 -0.0257 6 C2 -0.9757 -2.8593 1.4846 C.3 1 UNK1 0.0025 7 C3 -1.5546 -2.2094 2.7429 C.3 1 UNK1 -0.0582 8 S1 -3.7992 -2.3171 0.0259 S.3 1 UNK1 -0.0649 9 C4 -3.9920 -4.0685 0.0183 C.ar 1 UNK1 0.0146 10 C5 -4.0740 -4.7551 -1.1872 C.ar 1 UNK1 -0.0479 11 C6 -4.2250 -6.1276 -1.1893 C.ar 1 UNK1 -0.0607 12 C7 -4.2948 -6.8191 0.0064 C.ar 1 UNK1 -0.0617 13 C8 -4.2140 -6.1392 1.2081 C.ar 1 UNK1 -0.0607 14 C9 -4.0567 -4.7674 1.2178 C.ar 1 UNK1 -0.0479 15 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 16 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 17 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 18 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0561 19 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0561 20 H5 0.0869 -2.7341 1.4751 H 1 UNK1 0.0344 21 H6 -1.2119 -3.9029 1.4813 H 1 UNK1 0.0344 22 H7 -1.3184 -1.1658 2.7462 H 1 UNK1 0.0234 23 H8 -1.1331 -2.6733 3.6101 H 1 UNK1 0.0234 24 H9 -2.6172 -2.3346 2.7524 H 1 UNK1 0.0234 25 H10 -4.0221 -4.2397 -2.0798 H 1 UNK1 0.0629 26 H11 -4.2858 -6.6380 -2.0842 H 1 UNK1 0.0618 27 H12 -4.4075 -7.8449 0.0019 H 1 UNK1 0.0618 28 H13 -4.2713 -6.6577 2.0985 H 1 UNK1 0.0618 29 H14 -3.9873 -4.2617 2.1147 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 8 1 7 6 7 1 8 8 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 14 29 1 @MOLECULE FDBD02199 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0527 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.3226 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.2204 5 S -1.4037 -2.7661 -1.6966 S.2 1 UNK1 0.0049 6 C2 -0.6311 -2.9364 1.2077 C.3 1 UNK1 0.0281 7 C3 -0.8694 -2.3640 2.6065 C.3 1 UNK1 -0.0559 8 O1 -3.2386 -2.2710 0.4137 O.3 1 UNK1 -0.4437 9 C4 -3.7271 -3.5081 0.1326 C.ar 1 UNK1 0.1472 10 C5 -3.3799 -4.5890 0.9291 C.ar 1 UNK1 0.0017 11 C6 -3.8781 -5.8463 0.6420 C.ar 1 UNK1 0.0628 12 C7 -4.7230 -6.0267 -0.4404 C.ar 1 UNK1 0.0609 13 C8 -5.0703 -4.9497 -1.2359 C.ar 1 UNK1 -0.0200 14 C9 -4.5786 -3.6898 -0.9484 C.ar 1 UNK1 0.0844 15 Cl -5.0149 -2.3386 -1.9471 Cl 1 UNK1 -0.0797 16 Cl1 -5.3464 -7.6066 -0.7997 Cl 1 UNK1 -0.0820 17 Cl2 -3.4439 -7.1999 1.6386 Cl 1 UNK1 -0.0819 18 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 19 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 21 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0562 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0562 23 H5 0.3955 -2.8022 0.9375 H 1 UNK1 0.0369 24 H6 -0.8672 -3.9800 1.2044 H 1 UNK1 0.0369 25 H7 -0.6333 -1.3204 2.6098 H 1 UNK1 0.0235 26 H8 -0.2456 -2.8731 3.3112 H 1 UNK1 0.0235 27 H9 -1.8960 -2.4983 2.8767 H 1 UNK1 0.0235 28 H10 -2.7501 -4.4549 1.7356 H 1 UNK1 0.0670 29 H11 -5.6968 -5.0866 -2.0445 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 8 1 7 6 7 1 8 8 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 17 1 14 12 13 ar 15 12 16 1 16 13 14 ar 17 14 15 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 7 27 1 28 10 28 1 29 13 29 1 @MOLECULE FDBD02200 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0530 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3194 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.2509 5 S 2.2187 -2.7240 -0.4211 S.2 1 UNK1 0.0097 6 C2 -0.6723 -2.9193 -1.2091 C.ar 1 UNK1 0.0439 7 C3 -0.9302 -3.4546 0.0390 C.ar 1 UNK1 -0.0485 8 C4 -2.1111 -4.1356 0.2685 C.ar 1 UNK1 -0.0610 9 C5 -3.0344 -4.2808 -0.7501 C.ar 1 UNK1 -0.0617 10 C6 -2.7769 -3.7447 -1.9980 C.ar 1 UNK1 -0.0610 11 C7 -1.5979 -3.0601 -2.2262 C.ar 1 UNK1 -0.0485 12 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK1 -0.4418 13 C8 1.8064 -3.4121 -3.3617 C.ar 1 UNK1 0.1279 14 C9 3.1721 -3.6440 -3.2512 C.ar 1 UNK1 -0.0183 15 C10 3.6897 -4.8822 -3.5610 C.ar 1 UNK1 -0.0409 16 C11 2.8393 -5.9061 -3.9870 C.ar 1 UNK1 0.0520 17 C12 1.4664 -5.6686 -4.0967 C.ar 1 UNK1 -0.0409 18 C13 0.9565 -4.4290 -3.7798 C.ar 1 UNK1 -0.0183 19 C14 3.3731 -7.1949 -4.3106 C.1 1 UNK1 0.0992 20 N 3.7966 -8.2173 -4.5673 N.1 1 UNK1 -0.1909 21 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 26 H5 -0.2411 -3.3458 0.7995 H 1 UNK1 0.0626 27 H6 -2.3034 -4.5356 1.2002 H 1 UNK1 0.0618 28 H7 -3.9159 -4.7894 -0.5789 H 1 UNK1 0.0618 29 H8 -3.4649 -3.8556 -2.7592 H 1 UNK1 0.0618 30 H9 -1.4087 -2.6541 -3.1559 H 1 UNK1 0.0626 31 H10 3.7994 -2.8874 -2.9366 H 1 UNK1 0.0654 32 H11 4.7040 -5.0536 -3.4787 H 1 UNK1 0.0631 33 H12 0.8356 -6.4209 -4.4147 H 1 UNK1 0.0631 34 H13 -0.0581 -4.2551 -3.8529 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 18 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 19 20 3 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 14 31 1 33 15 32 1 34 17 33 1 35 18 34 1 @MOLECULE FDBD02201 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0530 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3194 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.2509 5 S 2.2187 -2.7240 -0.4211 S.2 1 UNK1 0.0097 6 C2 -0.6723 -2.9193 -1.2091 C.ar 1 UNK1 0.0439 7 C3 -0.9302 -3.4546 0.0390 C.ar 1 UNK1 -0.0485 8 C4 -2.1111 -4.1356 0.2685 C.ar 1 UNK1 -0.0610 9 C5 -3.0344 -4.2808 -0.7501 C.ar 1 UNK1 -0.0617 10 C6 -2.7769 -3.7447 -1.9980 C.ar 1 UNK1 -0.0610 11 C7 -1.5979 -3.0601 -2.2262 C.ar 1 UNK1 -0.0485 12 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK1 -0.4418 13 C8 1.8069 -3.4134 -3.3620 C.ar 1 UNK1 0.1280 14 C9 3.1699 -3.6483 -3.2529 C.ar 1 UNK1 -0.0174 15 C10 3.6823 -4.8926 -3.5652 C.ar 1 UNK1 -0.0280 16 C11 2.8381 -5.9034 -3.9863 C.ar 1 UNK1 0.1264 17 C12 1.4795 -5.6717 -4.0963 C.ar 1 UNK1 -0.0280 18 C13 0.9613 -4.4308 -3.7797 C.ar 1 UNK1 -0.0174 19 N 3.3898 -7.2356 -4.3202 N.pl3 1 UNK1 0.0564 20 O2 4.5866 -7.4407 -4.2240 O.2 1 UNK1 -0.1261 21 O3 2.6471 -8.1267 -4.6913 O.2 1 UNK1 -0.1261 22 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 23 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 24 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 25 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 26 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 27 H5 -0.2411 -3.3458 0.7995 H 1 UNK1 0.0626 28 H6 -2.3034 -4.5356 1.2002 H 1 UNK1 0.0618 29 H7 -3.9159 -4.7894 -0.5789 H 1 UNK1 0.0618 30 H8 -3.4649 -3.8556 -2.7592 H 1 UNK1 0.0618 31 H9 -1.4087 -2.6541 -3.1559 H 1 UNK1 0.0626 32 H10 3.8004 -2.8941 -2.9387 H 1 UNK1 0.0655 33 H11 4.6961 -5.0678 -3.4841 H 1 UNK1 0.0641 34 H12 0.8520 -6.4264 -4.4152 H 1 UNK1 0.0641 35 H13 -0.0539 -4.2608 -3.8539 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 18 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 19 20 2 22 19 21 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 14 32 1 34 15 33 1 35 17 34 1 36 18 35 1 @MOLECULE FDBD02202 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0446 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3224 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.2508 4 S -0.4225 -0.8290 -2.6821 S.2 1 UNK1 0.0097 5 C1 2.2947 -0.1562 -1.5951 C.ar 1 UNK1 0.0439 6 C2 3.4314 -0.5974 -0.9439 C.ar 1 UNK1 -0.0485 7 C3 4.6635 -0.0570 -1.2614 C.ar 1 UNK1 -0.0610 8 C4 4.7589 0.9244 -2.2303 C.ar 1 UNK1 -0.0617 9 C5 3.6222 1.3650 -2.8820 C.ar 1 UNK1 -0.0610 10 C6 2.3907 0.8215 -2.5676 C.ar 1 UNK1 -0.0485 11 O1 0.8692 -2.3876 -0.6903 O.3 1 UNK1 -0.4403 12 C7 1.1269 -3.2631 -1.6977 C.ar 1 UNK1 0.1475 13 C8 2.3834 -3.2970 -2.2838 C.ar 1 UNK1 0.0013 14 C9 2.6436 -4.1885 -3.3079 C.ar 1 UNK1 0.0585 15 C10 1.6507 -5.0472 -3.7485 C.ar 1 UNK1 0.0378 16 C11 0.3969 -5.0145 -3.1656 C.ar 1 UNK1 -0.0244 17 C12 0.1345 -4.1284 -2.1373 C.ar 1 UNK1 0.0841 18 Cl -1.4393 -4.0883 -1.4058 Cl 1 UNK1 -0.0797 19 Br 2.0093 -6.2656 -5.1495 Br 1 UNK1 -0.0487 20 Cl1 4.2161 -4.2311 -4.0423 Cl 1 UNK1 -0.0823 21 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0528 22 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0528 23 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0528 24 H3 3.3602 -1.3302 -0.2207 H 1 UNK1 0.0626 25 H4 5.5121 -0.3862 -0.7751 H 1 UNK1 0.0618 26 H5 5.6787 1.3281 -2.4671 H 1 UNK1 0.0618 27 H6 3.6930 2.0997 -3.6033 H 1 UNK1 0.0618 28 H7 1.5430 1.1456 -3.0589 H 1 UNK1 0.0626 29 H8 3.1236 -2.6572 -1.9557 H 1 UNK1 0.0670 30 H9 -0.3433 -5.6520 -3.4985 H 1 UNK1 0.0645 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 20 1 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 18 1 22 1 21 1 23 1 22 1 24 1 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 13 29 1 31 16 30 1 @MOLECULE FDBD02203 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0560 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0126 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0560 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0560 5 C4 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 -0.0404 6 C5 0.0347 -1.2845 -2.1480 C.ar 1 UNK1 -0.0545 7 C6 0.6787 -1.7320 -3.2853 C.ar 1 UNK1 -0.0177 8 C7 2.0016 -1.3835 -3.5147 C.ar 1 UNK1 0.1494 9 C8 2.6751 -0.5855 -2.6001 C.ar 1 UNK1 0.0833 10 C9 2.0242 -0.1362 -1.4661 C.ar 1 UNK1 -0.0361 11 Cl 4.3308 -0.1469 -2.8831 Cl 1 UNK1 -0.0797 12 O 2.6374 -1.8230 -4.6328 O.3 1 UNK1 -0.4113 13 P 2.2003 -1.0557 -5.9790 P.3 1 UNK1 0.4611 14 O1 0.7265 -0.9256 -6.0164 O.2 1 UNK1 -0.2281 15 N 2.8994 0.4750 -6.0044 N.3 1 UNK1 -0.2151 16 C10 4.3652 0.3850 -5.9683 C.3 1 UNK1 -0.0044 17 O2 2.6977 -1.8942 -7.2603 O.3 1 UNK1 -0.2903 18 C11 2.2896 -1.5903 -8.5956 C.3 1 UNK1 0.0479 19 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0238 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0238 21 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0238 22 H3 0.2413 -0.1658 2.1218 H 1 UNK1 0.0238 23 H4 1.7459 -0.1405 1.2339 H 1 UNK1 0.0238 24 H5 0.7566 -1.5808 1.2356 H 1 UNK1 0.0238 25 H6 -1.9341 -0.1885 0.8933 H 1 UNK1 0.0238 26 H7 -1.4188 -1.6035 0.0070 H 1 UNK1 0.0238 27 H8 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0238 28 H9 -0.9496 -1.5434 -1.9775 H 1 UNK1 0.0622 29 H10 0.1759 -2.3252 -3.9638 H 1 UNK1 0.0655 30 H11 2.5216 0.4637 -0.7896 H 1 UNK1 0.0636 31 H12 2.5775 1.0022 -5.1927 H 1 UNK1 0.1343 32 H13 4.7097 -0.1672 -6.8176 H 1 UNK1 0.0394 33 H14 4.6700 -0.1129 -5.0716 H 1 UNK1 0.0394 34 H15 4.7836 1.3696 -5.9894 H 1 UNK1 0.0394 35 H16 2.7465 -2.2802 -9.2739 H 1 UNK1 0.0529 36 H17 2.5917 -0.5940 -8.8429 H 1 UNK1 0.0529 37 H18 1.2251 -1.6690 -8.6699 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 13 17 1 17 15 16 1 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 4 25 1 26 4 26 1 27 4 27 1 28 6 28 1 29 7 29 1 30 10 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD02204 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1427 0.6832 0.5666 C.3 1 UNK1 -0.0410 2 C1 -1.4361 -0.6611 0.3812 C.3 1 UNK1 0.0563 3 O -0.4717 -0.5517 -0.6677 O.3 1 UNK1 -0.2872 4 P 0.4593 -1.7795 -1.1345 P.3 1 UNK1 0.4618 5 O1 1.0057 -2.4653 0.0578 O.2 1 UNK1 -0.2281 6 N -0.4561 -2.8663 -2.0364 N.3 1 UNK1 -0.2095 7 C2 -1.0738 -2.2022 -3.1920 C.3 1 UNK1 0.0130 8 C3 -0.4889 -2.7772 -4.4835 C.3 1 UNK1 -0.0494 9 C4 -2.5854 -2.4377 -3.1675 C.3 1 UNK1 -0.0494 10 O2 1.6714 -1.2217 -2.0353 O.3 1 UNK1 -0.4128 11 C5 2.5398 -0.4218 -1.3602 C.ar 1 UNK1 0.1314 12 C6 2.2899 0.9387 -1.2543 C.ar 1 UNK1 -0.0184 13 C7 3.1708 1.7516 -0.5691 C.ar 1 UNK1 -0.0446 14 C8 4.3079 1.2067 0.0144 C.ar 1 UNK1 0.0107 15 C9 4.5571 -0.1556 -0.0922 C.ar 1 UNK1 -0.0336 16 C10 5.7900 -0.7482 0.5401 C.3 1 UNK1 -0.0386 17 C11 3.6716 -0.9678 -0.7733 C.ar 1 UNK1 -0.0155 18 S 5.4333 2.2430 0.8886 S.3 1 UNK1 -0.1283 19 C12 4.6756 3.8845 0.7405 C.3 1 UNK1 -0.0134 20 H -2.8648 0.6013 1.3520 H 1 UNK1 0.0252 21 H1 -2.6349 0.9559 -0.3435 H 1 UNK1 0.0252 22 H2 -1.4225 1.4326 0.8210 H 1 UNK1 0.0252 23 H3 -2.1563 -1.4105 0.1268 H 1 UNK1 0.0563 24 H4 -0.9439 -0.9338 1.2913 H 1 UNK1 0.0563 25 H5 -1.1895 -3.2563 -1.4445 H 1 UNK1 0.1349 26 H6 -0.8757 -1.1516 -3.1476 H 1 UNK1 0.0460 27 H7 -0.6870 -3.8278 -4.5280 H 1 UNK1 0.0245 28 H8 0.5682 -2.6125 -4.5006 H 1 UNK1 0.0245 29 H9 -0.9389 -2.2935 -5.3252 H 1 UNK1 0.0245 30 H10 -2.7835 -3.4883 -3.2119 H 1 UNK1 0.0245 31 H11 -3.0354 -1.9540 -4.0092 H 1 UNK1 0.0245 32 H12 -2.9944 -2.0355 -2.2643 H 1 UNK1 0.0245 33 H13 1.4453 1.3433 -1.6878 H 1 UNK1 0.0654 34 H14 2.9847 2.7636 -0.4904 H 1 UNK1 0.0630 35 H15 6.3520 0.0258 1.0198 H 1 UNK1 0.0278 36 H16 6.3913 -1.2099 -0.2150 H 1 UNK1 0.0278 37 H17 5.5021 -1.4812 1.2645 H 1 UNK1 0.0278 38 H18 3.8522 -1.9813 -0.8455 H 1 UNK1 0.0657 39 H19 5.2852 4.6054 1.2441 H 1 UNK1 0.0344 40 H20 3.7017 3.8691 1.1835 H 1 UNK1 0.0344 41 H21 4.5930 4.1472 -0.2934 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 10 1 7 6 7 1 8 7 8 1 9 7 9 1 10 10 11 1 11 11 17 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 18 1 17 15 16 1 18 15 17 ar 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 9 32 1 33 12 33 1 34 13 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 19 39 1 40 19 40 1 41 19 41 1 @MOLECULE FDBD02205 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0991 1.3581 0.3890 C.3 1 UNK1 -0.0410 2 C1 0.1532 -0.1652 0.2571 C.3 1 UNK1 0.0558 3 O 0.6832 -0.5139 -1.0233 O.3 1 UNK1 -0.2909 4 P 0.9894 -2.0326 -1.4616 P.3 1 UNK1 0.4577 5 O1 1.7084 -2.7258 -0.3694 O.2 1 UNK1 -0.2322 6 N -0.4228 -2.8091 -1.7656 N.2 1 UNK1 -0.1642 7 C2 -0.8979 -3.6624 -0.8997 C.2 1 UNK1 0.1382 8 S -0.4751 -4.1977 0.7338 S.3 1 UNK1 -0.0878 9 C3 -2.2323 -4.5971 0.9712 C.3 1 UNK1 0.0527 10 S1 -2.2570 -4.7947 -0.8322 S.3 1 UNK1 -0.0878 11 O2 1.8997 -2.0348 -2.7895 O.3 1 UNK1 -0.2909 12 C4 2.5136 -3.2154 -3.3103 C.3 1 UNK1 0.0558 13 C5 3.3028 -2.8652 -4.5734 C.3 1 UNK1 -0.0410 14 H -0.2978 1.6192 1.3478 H 1 UNK1 0.0252 15 H1 -0.5286 1.7605 -0.3785 H 1 UNK1 0.0252 16 H2 1.0858 1.7599 0.2899 H 1 UNK1 0.0252 17 H3 -0.8335 -0.5670 0.3562 H 1 UNK1 0.0563 18 H4 0.7809 -0.5676 1.0246 H 1 UNK1 0.0563 19 H5 -2.8347 -3.7987 1.3514 H 1 UNK1 0.0497 20 H6 -2.5756 -5.3513 1.6482 H 1 UNK1 0.0497 21 H7 1.7581 -3.9343 -3.5496 H 1 UNK1 0.0563 22 H8 3.1769 -3.6254 -2.5776 H 1 UNK1 0.0563 23 H9 2.6396 -2.4552 -5.3061 H 1 UNK1 0.0252 24 H10 3.7625 -3.7493 -4.9633 H 1 UNK1 0.0252 25 H11 4.0583 -2.1462 -4.3341 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 11 1 7 6 7 2 8 7 10 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 13 12 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 9 19 1 20 9 20 1 21 12 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBD02206 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0558 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.2909 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.4577 5 O1 1.3311 -2.7368 -0.2942 O.2 1 UNK1 -0.2322 6 N -0.5430 -2.6674 -2.0207 N.2 1 UNK1 -0.1643 7 C2 -0.7666 -3.9463 -1.8874 C.2 1 UNK1 0.1370 8 S 0.3543 -5.0867 -1.1774 S.3 1 UNK1 -0.0979 9 C3 -0.5446 -6.6367 -1.2970 C.3 1 UNK1 0.0122 10 C4 -1.8998 -6.4662 -1.9348 C.3 1 UNK1 0.0183 11 C5 -2.9738 -6.9311 -0.9493 C.3 1 UNK1 -0.0522 12 S1 -2.2326 -4.7604 -2.3867 S.3 1 UNK1 -0.0950 13 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK1 -0.2909 14 C6 2.5426 -3.4435 -3.0456 C.3 1 UNK1 0.0558 15 C7 3.5586 -3.2353 -4.1704 C.3 1 UNK1 -0.0410 16 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 17 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 18 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 19 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0563 20 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0563 21 H5 -0.6756 -7.0350 -0.3126 H 1 UNK1 0.0391 22 H6 0.0261 -7.2985 -1.9145 H 1 UNK1 0.0391 23 H7 -1.9126 -7.0515 -2.8305 H 1 UNK1 0.0421 24 H8 -2.9339 -6.3269 -0.0671 H 1 UNK1 0.0241 25 H9 -2.8001 -7.9543 -0.6890 H 1 UNK1 0.0241 26 H10 -3.9385 -6.8372 -1.4026 H 1 UNK1 0.0241 27 H11 1.7622 -4.0919 -3.3854 H 1 UNK1 0.0563 28 H12 3.0304 -3.8844 -2.2015 H 1 UNK1 0.0563 29 H13 3.0708 -2.7944 -5.0145 H 1 UNK1 0.0252 30 H14 3.9765 -4.1790 -4.4527 H 1 UNK1 0.0252 31 H15 4.3390 -2.5869 -3.8306 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 13 1 7 6 7 2 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 1 15 14 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD02207 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0558 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.2909 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.4577 5 O1 -0.8499 -2.7626 -0.9914 O.2 1 UNK1 -0.2322 6 N -1.4100 -2.6985 1.4946 N.2 1 UNK1 -0.1643 7 C2 -1.1507 -3.9709 1.6262 C.2 1 UNK1 0.1367 8 S -1.0675 -5.1142 0.3044 S.3 1 UNK1 -0.0982 9 C3 -0.6829 -6.6520 1.1481 C.3 1 UNK1 0.0096 10 C4 -0.5623 -6.4732 2.6401 C.3 1 UNK1 0.0096 11 S1 -0.8300 -4.7718 3.1482 S.3 1 UNK1 -0.0982 12 O2 -3.2461 -2.2667 -0.3720 O.3 1 UNK1 -0.2909 13 C5 -3.8198 -3.5429 -0.6625 C.3 1 UNK1 0.0558 14 C6 -5.3067 -3.3730 -0.9808 C.3 1 UNK1 -0.0410 15 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 16 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 17 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 18 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0563 19 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0563 20 H5 0.2449 -7.0284 0.7708 H 1 UNK1 0.0388 21 H6 -1.4860 -7.3349 0.9648 H 1 UNK1 0.0388 22 H7 0.4190 -6.7724 2.9440 H 1 UNK1 0.0388 23 H8 -1.3162 -7.0749 3.1032 H 1 UNK1 0.0388 24 H9 -3.7077 -4.1857 0.1855 H 1 UNK1 0.0563 25 H10 -3.3216 -3.9744 -1.5054 H 1 UNK1 0.0563 26 H11 -5.8048 -2.9415 -0.1379 H 1 UNK1 0.0252 27 H12 -5.7363 -4.3285 -1.1983 H 1 UNK1 0.0252 28 H13 -5.4187 -2.7302 -1.8288 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 12 1 7 6 7 2 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 1 14 13 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD02208 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2111 0.9386 0.4086 C.3 1 UNK1 0.0474 2 O -0.0325 -0.4585 0.2335 O.3 1 UNK1 -0.2939 3 P -1.5118 -1.0930 0.1976 P.3 1 UNK1 0.4572 4 O1 -2.3246 -0.5114 1.2892 O.2 1 UNK1 -0.2323 5 N -2.2152 -0.7584 -1.2456 N.2 1 UNK1 -0.1643 6 C1 -1.8906 -1.4480 -2.3052 C.2 1 UNK1 0.1367 7 S -0.6236 -2.6532 -2.3620 S.3 1 UNK1 -0.0982 8 C2 -0.6952 -3.2081 -4.0683 C.3 1 UNK1 0.0096 9 C3 -1.7639 -2.4969 -4.8585 C.3 1 UNK1 0.0096 10 S1 -2.6663 -1.3026 -3.8667 S.3 1 UNK1 -0.0982 11 O2 -1.4163 -2.6884 0.3911 O.3 1 UNK1 -0.2939 12 C4 -2.5604 -3.5154 0.6127 C.3 1 UNK1 0.0474 13 H 1.2654 1.1208 0.3988 H 1 UNK1 0.0529 14 H1 -0.1973 1.2573 1.3449 H 1 UNK1 0.0529 15 H2 -0.2525 1.4839 -0.3868 H 1 UNK1 0.0529 16 H3 -0.9004 -4.2582 -4.0800 H 1 UNK1 0.0388 17 H4 0.2481 -2.9883 -4.5231 H 1 UNK1 0.0388 18 H5 -2.4540 -3.2230 -5.2345 H 1 UNK1 0.0388 19 H6 -1.2834 -1.9652 -5.6530 H 1 UNK1 0.0388 20 H7 -2.2501 -4.5347 0.7110 H 1 UNK1 0.0529 21 H8 -3.2315 -3.4252 -0.2158 H 1 UNK1 0.0529 22 H9 -3.0563 -3.2056 1.5088 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 11 1 6 5 6 2 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBD02209 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0120 3 N 0.7106 -0.4894 1.1889 N.pl3 1 UNK1 -0.3001 4 C2 -0.0276 -0.7504 2.4271 C.3 1 UNK1 0.0120 5 C3 -0.5106 -2.2021 2.4365 C.3 1 UNK1 -0.0493 6 C4 2.0774 -0.7013 1.1404 C.ar 1 UNK1 0.2211 7 N1 2.7011 -1.1455 2.2217 N.ar 1 UNK1 -0.2194 8 C5 4.0080 -1.3599 2.2128 C.ar 1 UNK1 0.0469 9 C6 4.7054 -1.8658 3.4492 C.3 1 UNK1 -0.0221 10 C7 4.7252 -1.1149 1.0566 C.ar 1 UNK1 0.0215 11 C8 4.0409 -0.6480 -0.0645 C.ar 1 UNK1 0.2283 12 N2 2.7289 -0.4600 0.0126 N.ar 1 UNK1 -0.1790 13 O 4.7047 -0.3944 -1.2183 O.3 1 UNK1 -0.3946 14 P 4.7957 -1.6574 -2.2127 P.3 1 UNK1 0.4623 15 O1 5.1656 -2.8659 -1.4426 O.2 1 UNK1 -0.2281 16 N3 3.3029 -1.8982 -2.9517 N.3 1 UNK1 -0.2150 17 C9 2.9025 -0.7164 -3.7269 C.3 1 UNK1 -0.0044 18 O2 5.9122 -1.3753 -3.3377 O.3 1 UNK1 -0.2903 19 C10 6.3782 -2.3799 -4.2409 C.3 1 UNK1 0.0479 20 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 21 H1 0.9851 1.8962 0.0029 H 1 UNK1 0.0245 22 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0245 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0462 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0462 25 H5 -0.8704 -0.0937 2.4851 H 1 UNK1 0.0462 26 H6 0.6138 -0.5825 3.2669 H 1 UNK1 0.0462 27 H7 -1.1520 -2.3700 1.5967 H 1 UNK1 0.0245 28 H8 -1.0498 -2.3927 3.3408 H 1 UNK1 0.0245 29 H9 0.3322 -2.8588 2.3785 H 1 UNK1 0.0245 30 H10 3.9903 -1.9943 4.2347 H 1 UNK1 0.0293 31 H11 5.4476 -1.1582 3.7548 H 1 UNK1 0.0293 32 H12 5.1735 -2.8041 3.2360 H 1 UNK1 0.0293 33 H13 5.7443 -1.2741 1.0242 H 1 UNK1 0.0689 34 H14 2.6010 -2.0800 -2.2343 H 1 UNK1 0.1343 35 H15 3.6350 -0.5200 -4.4817 H 1 UNK1 0.0394 36 H16 2.8266 0.1288 -3.0751 H 1 UNK1 0.0394 37 H17 1.9543 -0.8971 -4.1885 H 1 UNK1 0.0394 38 H18 7.1151 -1.9593 -4.8928 H 1 UNK1 0.0529 39 H19 5.5571 -2.7471 -4.8205 H 1 UNK1 0.0529 40 H20 6.8113 -3.1855 -3.6857 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 12 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 10 8 10 ar 11 10 11 ar 12 11 12 ar 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 14 18 1 18 16 17 1 19 18 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 4 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 9 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE FDBD02210 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 0.0126 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.2172 3 O 0.0203 -0.6160 1.0489 O.2 1 UNK1 -0.2757 4 N 0.0001 -0.6716 -1.1688 N.am 1 UNK1 -0.2369 5 P 0.0223 -2.3114 -1.1778 P.3 1 UNK1 0.3468 6 O1 -1.1726 -2.8249 -0.4715 O.2 1 UNK1 -0.2565 7 O2 0.0151 -2.8399 -2.6986 O.3 1 UNK1 -0.3100 8 C2 0.0307 -4.2273 -3.0405 C.3 1 UNK1 0.0458 9 S 1.7722 -2.9998 -0.1988 S.3 1 UNK1 -0.0536 10 C3 3.1068 -2.2790 -1.1937 C.3 1 UNK1 -0.0078 11 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0323 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0323 13 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0323 14 H3 -0.0145 -0.1822 -2.0061 H 1 UNK1 0.1589 15 H4 -0.8487 -4.7150 -2.6201 H 1 UNK1 0.0529 16 H5 0.0219 -4.3343 -4.1252 H 1 UNK1 0.0529 17 H6 0.9310 -4.6908 -2.6370 H 1 UNK1 0.0529 18 H7 3.0310 -2.6401 -2.2194 H 1 UNK1 0.0346 19 H8 3.0211 -1.1924 -1.1838 H 1 UNK1 0.0346 20 H9 4.0701 -2.5714 -0.7758 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 14 1 9 5 6 2 10 5 7 1 11 5 9 1 12 7 8 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 10 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE FDBD02211 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0456 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3125 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK1 0.3300 4 O1 -2.1456 -0.5871 -1.1891 O.2 1 UNK1 -0.2607 5 N -0.9203 -2.5300 -0.0027 N.3 1 UNK1 -0.2072 6 C1 -2.1190 -3.3790 0.0041 C.3 1 UNK1 0.1605 7 C2 -1.8201 -4.6894 -0.7270 C.3 1 UNK1 0.2295 8 Cl -3.2915 -5.7314 -0.7186 Cl 1 UNK1 -0.0791 9 Cl1 -1.3459 -4.3329 -2.4296 Cl 1 UNK1 -0.0791 10 Cl2 -0.4708 -5.5479 0.1055 Cl 1 UNK1 -0.0791 11 O2 -2.4949 -3.6616 1.3536 O.3 1 UNK1 -0.3727 12 S -2.4625 -0.4708 1.7541 S.3 1 UNK1 -0.0572 13 C3 -1.3220 -0.9099 3.0946 C.3 1 UNK1 -0.0081 14 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 15 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 16 H2 -0.5349 1.7793 -0.8569 H 1 UNK1 0.0529 17 H3 -0.3597 -2.7377 0.8237 H 1 UNK1 0.1348 18 H4 -2.9197 -2.8695 -0.4900 H 1 UNK1 0.0812 19 H5 -1.7690 -4.1235 1.8015 H 1 UNK1 0.2116 20 H6 -1.7943 -0.7306 4.0378 H 1 UNK1 0.0346 21 H7 -0.4370 -0.3132 3.0197 H 1 UNK1 0.0346 22 H8 -1.0619 -1.9449 3.0169 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 12 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 7 9 1 11 7 10 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 5 17 1 17 6 18 1 18 11 19 1 19 13 20 1 20 13 21 1 21 13 22 1 @MOLECULE FDBD02212 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0978 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0280 4 O 0.7043 -0.4851 1.1784 O.3 1 UNK1 -0.4583 5 C3 -0.0337 -0.7051 2.2841 C.2 1 UNK1 0.3430 6 O1 -1.2313 -0.5006 2.2658 O.2 1 UNK1 -0.2448 7 C4 0.6118 -1.1938 3.5158 C.ar 1 UNK1 0.1009 8 C5 1.9899 -1.4249 3.5432 C.ar 1 UNK1 -0.0442 9 C6 2.5870 -1.8818 4.6977 C.ar 1 UNK1 -0.0608 10 C7 1.8274 -2.1140 5.8330 C.ar 1 UNK1 -0.0583 11 C8 0.4652 -1.8900 5.8201 C.ar 1 UNK1 -0.0187 12 C9 -0.1521 -1.4242 4.6687 C.ar 1 UNK1 0.1427 13 O2 -1.4903 -1.2036 4.6546 O.3 1 UNK1 -0.4337 14 P -1.9426 0.1291 5.4365 P.3 1 UNK1 0.2914 15 S -1.8456 -0.1656 7.2740 S.2 1 UNK1 0.0220 16 N -0.9212 1.3994 5.0173 N.3 1 UNK1 -0.2529 17 O3 -3.4559 0.5013 5.0318 O.3 1 UNK1 -0.3145 18 C10 -4.0422 1.7764 5.3008 C.3 1 UNK1 0.0455 19 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0265 20 H1 0.9851 1.8962 0.0029 H 1 UNK1 0.0265 21 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0265 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0728 23 H4 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0265 24 H5 0.2007 -0.1431 -2.1236 H 1 UNK1 0.0265 25 H6 0.7327 -1.5674 -1.2627 H 1 UNK1 0.0265 26 H7 2.5594 -1.2535 2.6998 H 1 UNK1 0.0627 27 H8 3.6047 -2.0519 4.7170 H 1 UNK1 0.0618 28 H9 2.2827 -2.4565 6.6935 H 1 UNK1 0.0619 29 H10 -0.0946 -2.0694 6.6683 H 1 UNK1 0.0654 30 H11 0.0375 1.1636 5.2737 H 1 UNK1 0.1283 31 H12 -1.2078 2.2437 5.5126 H 1 UNK1 0.1283 32 H13 -5.0503 1.7882 4.9423 H 1 UNK1 0.0529 33 H14 -3.4787 2.5396 4.8059 H 1 UNK1 0.0529 34 H15 -4.0366 1.9562 6.3556 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 14 17 1 18 17 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 16 30 1 31 16 31 1 32 18 32 1 33 18 33 1 34 18 34 1 @MOLECULE FDBD02213 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6360 1.3680 0.3080 C.3 1 UNK1 -0.0411 2 C1 0.5158 -0.1541 0.2107 C.3 1 UNK1 0.0539 3 O 0.8907 -0.5787 -1.1013 O.3 1 UNK1 -0.3113 4 P 1.0019 -2.1285 -1.5231 P.3 1 UNK1 0.2946 5 S 2.5434 -2.8656 -0.7793 S.2 1 UNK1 0.0222 6 N -0.3470 -2.9617 -0.9587 N.3 1 UNK1 -0.2364 7 C2 -1.5711 -2.4924 -1.6215 C.3 1 UNK1 0.0106 8 C3 -1.8923 -3.4065 -2.8057 C.3 1 UNK1 -0.0495 9 C4 -2.7327 -2.5199 -0.6262 C.3 1 UNK1 -0.0495 10 O1 1.0718 -2.2443 -3.1274 O.3 1 UNK1 -0.4336 11 C5 2.1855 -1.6942 -3.6722 C.ar 1 UNK1 0.1427 12 C6 3.4044 -2.3493 -3.5768 C.ar 1 UNK1 -0.0187 13 C7 4.5371 -1.7882 -4.1318 C.ar 1 UNK1 -0.0583 14 C8 4.4667 -0.5696 -4.7876 C.ar 1 UNK1 -0.0608 15 C9 3.2646 0.0950 -4.8926 C.ar 1 UNK1 -0.0442 16 C10 2.1089 -0.4636 -4.3395 C.ar 1 UNK1 0.1009 17 C11 0.8192 0.2417 -4.4484 C.2 1 UNK1 0.3430 18 O2 -0.1833 -0.2473 -3.9663 O.2 1 UNK1 -0.2448 19 O3 0.7519 1.4287 -5.0826 O.3 1 UNK1 -0.4583 20 C12 -0.5508 2.0663 -5.1516 C.3 1 UNK1 0.0978 21 C13 -0.7417 2.9699 -3.9318 C.3 1 UNK1 -0.0280 22 C14 -0.6407 2.9060 -6.4274 C.3 1 UNK1 -0.0280 23 H 0.3553 1.6859 1.2904 H 1 UNK1 0.0252 24 H1 -0.0105 1.8236 -0.4127 H 1 UNK1 0.0252 25 H2 1.6473 1.6590 0.1143 H 1 UNK1 0.0252 26 H3 -0.4955 -0.4451 0.4044 H 1 UNK1 0.0562 27 H4 1.1623 -0.6097 0.9313 H 1 UNK1 0.0562 28 H5 -0.4342 -2.8133 0.0467 H 1 UNK1 0.1324 29 H6 -1.4257 -1.4920 -1.9722 H 1 UNK1 0.0459 30 H7 -2.0377 -4.4069 -2.4549 H 1 UNK1 0.0245 31 H8 -1.0799 -3.3872 -3.5018 H 1 UNK1 0.0245 32 H9 -2.7839 -3.0647 -3.2885 H 1 UNK1 0.0245 33 H10 -2.8782 -3.5202 -0.2754 H 1 UNK1 0.0245 34 H11 -3.6243 -2.1781 -1.1090 H 1 UNK1 0.0245 35 H12 -2.5080 -1.8807 0.2019 H 1 UNK1 0.0245 36 H13 3.4646 -3.2574 -3.0903 H 1 UNK1 0.0654 37 H14 5.4417 -2.2793 -4.0578 H 1 UNK1 0.0619 38 H15 5.3188 -0.1580 -5.1993 H 1 UNK1 0.0618 39 H16 3.2174 1.0040 -5.3789 H 1 UNK1 0.0627 40 H17 -1.3145 1.3169 -5.1633 H 1 UNK1 0.0728 41 H18 0.0219 3.7193 -3.9201 H 1 UNK1 0.0265 42 H19 -0.6788 2.3826 -3.0396 H 1 UNK1 0.0265 43 H20 -1.7017 3.4397 -3.9827 H 1 UNK1 0.0265 44 H21 0.1230 3.6554 -6.4157 H 1 UNK1 0.0265 45 H22 -1.6007 3.3758 -6.4783 H 1 UNK1 0.0265 46 H23 -0.5072 2.2740 -7.2805 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 10 1 7 6 7 1 8 7 8 1 9 7 9 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 1 18 17 18 2 19 17 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 9 35 1 36 12 36 1 37 13 37 1 38 14 38 1 39 15 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 44 22 44 1 45 22 45 1 46 22 46 1 @MOLECULE FDBD02214 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9808 -0.4026 2.4975 C.3 1 UNK1 -0.0495 2 C1 -1.9670 -0.9278 1.4523 C.3 1 UNK1 0.0106 3 C2 -3.3403 -0.2940 1.6830 C.3 1 UNK1 -0.0495 4 N -1.4870 -0.5804 0.1081 N.3 1 UNK1 -0.2364 5 P -1.3861 -1.9476 -0.8682 P.3 1 UNK1 0.2943 6 S -0.9503 -1.4383 -2.6071 S.2 1 UNK1 0.0222 7 O -0.2482 -2.9326 -0.2964 O.3 1 UNK1 -0.3143 8 C3 1.0451 -2.4770 0.1061 C.3 1 UNK1 0.0455 9 O1 -2.8039 -2.7104 -0.8718 O.3 1 UNK1 -0.4336 10 C4 -2.8581 -3.7700 -1.7168 C.ar 1 UNK1 0.1427 11 C5 -2.2250 -4.9588 -1.3852 C.ar 1 UNK1 -0.0187 12 C6 -2.2811 -6.0365 -2.2462 C.ar 1 UNK1 -0.0583 13 C7 -2.9685 -5.9408 -3.4455 C.ar 1 UNK1 -0.0608 14 C8 -3.6036 -4.7682 -3.7912 C.ar 1 UNK1 -0.0442 15 C9 -3.5592 -3.6707 -2.9268 C.ar 1 UNK1 0.1009 16 C10 -4.2369 -2.4131 -3.2900 C.2 1 UNK1 0.3430 17 O2 -4.1960 -1.4612 -2.5358 O.2 1 UNK1 -0.2448 18 O3 -4.9018 -2.3190 -4.4582 O.3 1 UNK1 -0.4583 19 C11 -5.5453 -1.0506 -4.7502 C.3 1 UNK1 0.0978 20 C12 -5.5793 -0.8325 -6.2642 C.3 1 UNK1 -0.0280 21 C13 -6.9748 -1.0665 -4.2050 C.3 1 UNK1 -0.0280 22 H -1.3304 -0.6556 3.4766 H 1 UNK1 0.0245 23 H1 -0.9019 0.6610 2.4107 H 1 UNK1 0.0245 24 H2 -0.0204 -0.8458 2.3361 H 1 UNK1 0.0245 25 H3 -2.0459 -1.9914 1.5391 H 1 UNK1 0.0459 26 H4 -3.2614 0.7696 1.5962 H 1 UNK1 0.0245 27 H5 -3.6899 -0.5470 2.6621 H 1 UNK1 0.0245 28 H6 -4.0300 -0.6613 0.9520 H 1 UNK1 0.0245 29 H7 -0.5628 -0.1553 0.1834 H 1 UNK1 0.1324 30 H8 1.6252 -3.3081 0.4493 H 1 UNK1 0.0529 31 H9 0.9418 -1.7635 0.8967 H 1 UNK1 0.0529 32 H10 1.5367 -2.0184 -0.7263 H 1 UNK1 0.0529 33 H11 -1.7113 -5.0378 -0.4936 H 1 UNK1 0.0654 34 H12 -1.8082 -6.9187 -1.9951 H 1 UNK1 0.0619 35 H13 -3.0049 -6.7517 -4.0827 H 1 UNK1 0.0618 36 H14 -4.1114 -4.7002 -4.6871 H 1 UNK1 0.0627 37 H15 -4.9960 -0.2572 -4.2878 H 1 UNK1 0.0728 38 H16 -6.1286 -1.6258 -6.7266 H 1 UNK1 0.0265 39 H17 -4.5796 -0.8214 -6.6455 H 1 UNK1 0.0265 40 H18 -6.0535 0.1022 -6.4793 H 1 UNK1 0.0265 41 H19 -7.5241 -1.8599 -4.6674 H 1 UNK1 0.0265 42 H20 -7.4490 -0.1318 -4.4202 H 1 UNK1 0.0265 43 H21 -6.9510 -1.2190 -3.1462 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 9 1 8 7 8 1 9 9 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 8 30 1 31 8 31 1 32 8 32 1 33 11 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 19 37 1 38 20 38 1 39 20 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 @MOLECULE FDBD02215 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0456 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.3127 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK1 0.3254 4 O1 2.1159 -0.5289 -1.2736 O.2 1 UNK1 -0.2609 5 N 0.5065 -2.5060 -0.8447 N.3 1 UNK1 -0.2508 6 S -0.2764 -0.4149 -3.0172 S.3 1 UNK1 -0.0575 7 C1 0.6081 -1.4639 -4.2037 C.3 1 UNK1 -0.0081 8 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0529 9 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0529 10 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0529 11 H3 0.9656 -2.7227 0.0400 H 1 UNK1 0.1284 12 H4 0.9347 -3.0517 -1.5926 H 1 UNK1 0.1284 13 H5 0.2024 -1.3155 -5.1826 H 1 UNK1 0.0346 14 H6 0.4975 -2.4907 -3.9237 H 1 UNK1 0.0346 15 H7 1.6461 -1.2043 -4.2046 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBD02216 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4405 1.7962 -1.1048 C.3 1 UNK1 -0.0639 2 C1 -1.1979 0.3067 -0.8528 C.3 1 UNK1 -0.0400 3 C2 -2.5189 -0.4542 -0.9824 C.3 1 UNK1 0.0145 4 N -2.2865 -1.8804 -0.7410 N.am 1 UNK1 -0.3004 5 C3 -2.3916 -2.4202 0.6168 C.3 1 UNK1 0.0145 6 C4 -3.8300 -2.8726 0.8760 C.3 1 UNK1 -0.0400 7 C5 -3.9397 -3.4363 2.2941 C.3 1 UNK1 -0.0639 8 C6 -1.9762 -2.6959 -1.7683 C.2 1 UNK1 0.2301 9 O -1.8893 -2.2490 -2.8924 O.2 1 UNK1 -0.2742 10 C7 -1.7372 -4.1630 -1.5200 C.3 1 UNK1 0.0836 11 N1 -1.4182 -4.8289 -2.7900 N.3 1 UNK1 -0.2264 12 C8 0.0348 -4.9435 -2.9738 C.3 1 UNK1 0.0047 13 C9 0.5291 -3.7965 -3.8575 C.3 1 UNK1 -0.0519 14 P -2.1587 -6.3374 -2.8827 P.3 1 UNK1 0.2460 15 S -3.9801 -6.1578 -2.5323 S.2 1 UNK1 0.0090 16 O1 -1.9536 -6.9460 -4.3591 O.3 1 UNK1 -0.3199 17 C10 -2.5541 -8.1702 -4.7866 C.3 1 UNK1 0.0530 18 C11 -2.1557 -8.4548 -6.2361 C.3 1 UNK1 -0.0411 19 O2 -1.4984 -7.3269 -1.7978 O.3 1 UNK1 -0.3199 20 C12 -1.2343 -6.9376 -0.4485 C.3 1 UNK1 0.0530 21 C13 -0.6078 -8.1110 0.3075 C.3 1 UNK1 -0.0411 22 H -0.5167 2.3284 -1.0142 H 1 UNK1 0.0230 23 H1 -2.1396 2.1703 -0.3863 H 1 UNK1 0.0230 24 H2 -1.8349 1.9316 -2.0902 H 1 UNK1 0.0230 25 H3 -0.8035 0.1713 0.1326 H 1 UNK1 0.0278 26 H4 -0.4988 -0.0674 -1.5713 H 1 UNK1 0.0278 27 H5 -2.9133 -0.3189 -1.9678 H 1 UNK1 0.0464 28 H6 -3.2180 -0.0801 -0.2640 H 1 UNK1 0.0464 29 H7 -2.1231 -1.6629 1.3234 H 1 UNK1 0.0464 30 H8 -1.7309 -3.2554 0.7206 H 1 UNK1 0.0464 31 H9 -4.0985 -3.6299 0.1694 H 1 UNK1 0.0278 32 H10 -4.4907 -2.0374 0.7721 H 1 UNK1 0.0278 33 H11 -3.2790 -4.2715 2.3980 H 1 UNK1 0.0230 34 H12 -4.9457 -3.7527 2.4753 H 1 UNK1 0.0230 35 H13 -3.6712 -2.6790 3.0007 H 1 UNK1 0.0230 36 H14 -2.6176 -4.6015 -1.0986 H 1 UNK1 0.0526 37 H15 -0.9195 -4.2811 -0.8401 H 1 UNK1 0.0526 38 H16 0.2624 -5.8782 -3.4422 H 1 UNK1 0.0429 39 H17 0.5198 -4.8944 -2.0213 H 1 UNK1 0.0429 40 H18 0.0441 -3.8456 -4.8100 H 1 UNK1 0.0242 41 H19 1.5874 -3.8800 -3.9914 H 1 UNK1 0.0242 42 H20 0.3015 -2.8618 -3.3891 H 1 UNK1 0.0242 43 H21 -3.6188 -8.0879 -4.7189 H 1 UNK1 0.0562 44 H22 -2.2177 -8.9701 -4.1606 H 1 UNK1 0.0562 45 H23 -2.4921 -7.6549 -6.8621 H 1 UNK1 0.0252 46 H24 -2.6053 -9.3715 -6.5562 H 1 UNK1 0.0252 47 H25 -1.0910 -8.5371 -6.3038 H 1 UNK1 0.0252 48 H26 -2.1503 -6.6552 0.0270 H 1 UNK1 0.0562 49 H27 -0.5587 -6.1079 -0.4424 H 1 UNK1 0.0562 50 H28 -1.2834 -8.9407 0.3014 H 1 UNK1 0.0252 51 H29 -0.4100 -7.8195 1.3179 H 1 UNK1 0.0252 52 H30 0.3082 -8.3934 -0.1680 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 8 am 6 5 6 1 7 6 7 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 14 1 13 12 13 1 14 14 15 2 15 14 16 1 16 14 19 1 17 16 17 1 18 17 18 1 19 19 20 1 20 20 21 1 21 1 22 1 22 1 23 1 23 1 24 1 24 2 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 5 29 1 29 5 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 7 35 1 35 10 36 1 36 10 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 13 42 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 18 47 1 47 20 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 21 52 1 @MOLECULE FDBD02217 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6686 2.0573 -0.6840 C.3 1 UNK1 -0.0521 2 C1 0.6723 0.5890 -0.2541 C.3 1 UNK1 0.0020 3 N 0.9777 -0.2599 -1.4134 N.3 1 UNK1 -0.2392 4 P 2.1081 -1.4413 -1.0148 P.3 1 UNK1 0.2938 5 S 3.6822 -0.6261 -0.4398 S.2 1 UNK1 0.0222 6 O 1.5224 -2.3685 0.1639 O.3 1 UNK1 -0.3143 7 C2 0.8659 -1.8389 1.3174 C.3 1 UNK1 0.0455 8 O1 2.4153 -2.3486 -2.3089 O.2 1 UNK1 -0.4391 9 C3 3.3811 -3.2809 -2.1873 C.2 1 UNK1 0.1047 10 C4 3.4265 -4.0639 -1.0943 C.2 1 UNK1 -0.0024 11 C5 4.5296 -4.9264 -0.8867 C.2 1 UNK1 0.0203 12 O2 5.4890 -4.8774 -1.6333 O.3 1 UNK1 -0.8007 13 O3 4.5171 -5.8028 0.1391 O.2 1 UNK1 -0.5095 14 C6 5.6636 -6.6425 0.2890 C.3 1 UNK1 0.0924 15 C7 6.6858 -5.9530 1.1950 C.3 1 UNK1 -0.0281 16 C8 5.2427 -7.9734 0.9154 C.3 1 UNK1 -0.0281 17 C9 4.4102 -3.4461 -3.2758 C.3 1 UNK1 -0.0065 18 H 0.4461 2.6756 0.1604 H 1 UNK1 0.0242 19 H1 -0.0738 2.2057 -1.4401 H 1 UNK1 0.0242 20 H2 1.6308 2.3175 -1.0730 H 1 UNK1 0.0242 21 H3 -0.2899 0.3288 0.1349 H 1 UNK1 0.0426 22 H4 1.4147 0.4406 0.5020 H 1 UNK1 0.0426 23 H5 1.3529 0.3214 -2.1629 H 1 UNK1 0.1320 24 H6 0.5654 -2.6423 1.9571 H 1 UNK1 0.0529 25 H7 0.0034 -1.2834 1.0133 H 1 UNK1 0.0529 26 H8 1.5373 -1.1945 1.8455 H 1 UNK1 0.0529 27 H9 2.6571 -4.0358 -0.4071 H 1 UNK1 0.0671 28 H10 6.1016 -6.8227 -0.6705 H 1 UNK1 0.0726 29 H11 6.2478 -5.7728 2.1545 H 1 UNK1 0.0265 30 H12 6.9802 -5.0223 0.7569 H 1 UNK1 0.0265 31 H13 7.5443 -6.5817 1.3072 H 1 UNK1 0.0265 32 H14 4.8047 -7.7933 1.8749 H 1 UNK1 0.0265 33 H15 6.1012 -8.6021 1.0276 H 1 UNK1 0.0265 34 H16 4.5279 -8.4556 0.2818 H 1 UNK1 0.0265 35 H17 4.2167 -2.7434 -4.0592 H 1 UNK1 0.0308 36 H18 4.3583 -4.4404 -3.6677 H 1 UNK1 0.0308 37 H19 5.3862 -3.2718 -2.8733 H 1 UNK1 0.0308 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 8 1 7 6 7 1 8 8 9 2 9 9 10 0 10 9 17 1 11 10 11 2 12 11 12 0 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 1 18 1 18 1 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 3 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 10 27 1 27 14 28 1 28 15 29 1 29 15 30 1 30 15 31 1 31 16 32 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 @MOLECULE FDBD02218 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3459 1.7183 0.4382 C.3 1 UNK1 -0.0033 2 N -0.1307 0.2787 0.2400 N.3 1 UNK1 -0.2216 3 C1 0.7015 -0.2818 1.3131 C.3 1 UNK1 -0.0033 4 P -1.5966 -0.5399 0.1235 P.3 1 UNK1 0.3835 5 O -1.3408 -1.9798 -0.1036 O.2 1 UNK1 -0.2493 6 F -2.4576 -0.3442 1.5410 F 1 UNK1 -0.1527 7 N1 -2.4855 0.0818 -1.1633 N.3 1 UNK1 -0.2216 8 C2 -1.8068 -0.1689 -2.4417 C.3 1 UNK1 -0.0033 9 C3 -3.8486 -0.4657 -1.1746 C.3 1 UNK1 -0.0033 10 H 0.5998 2.2139 0.5089 H 1 UNK1 0.0396 11 H1 -0.8992 1.8753 1.3405 H 1 UNK1 0.0396 12 H2 -0.8950 2.1142 -0.3904 H 1 UNK1 0.0396 13 H3 1.6254 0.2555 1.3655 H 1 UNK1 0.0396 14 H4 0.8998 -1.3132 1.1088 H 1 UNK1 0.0396 15 H5 0.1854 -0.1959 2.2465 H 1 UNK1 0.0396 16 H6 -0.8183 0.2391 -2.4067 H 1 UNK1 0.0396 17 H7 -2.3562 0.2949 -3.2342 H 1 UNK1 0.0396 18 H8 -1.7516 -1.2233 -2.6154 H 1 UNK1 0.0396 19 H9 -4.3194 -0.2699 -0.2339 H 1 UNK1 0.0396 20 H10 -3.8073 -1.5221 -1.3397 H 1 UNK1 0.0396 21 H11 -4.4119 -0.0040 -1.9584 H 1 UNK1 0.0396 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 4 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBD02219 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3376 1.0825 0.0591 C.3 1 LIG1 -0.0057 2 H -0.2497 1.6637 -0.6207 H 1 LIG1 0.0395 3 H 0.1141 1.3751 1.0637 H 1 LIG1 0.0395 4 H 1.3766 1.2461 -0.1372 H 1 LIG1 0.0395 5 N 0.0243 -0.3418 -0.1173 N.3 1 LIG1 -0.2492 6 P -1.6042 -0.6428 0.1828 P.3 1 LIG1 0.2056 7 H -1.3021 0.1172 1.2944 H 1 LIG1 0.1320 8 N -2.5337 0.0129 -1.0576 N.3 1 LIG1 -0.2492 9 C -1.9046 -0.2171 -2.3649 C.3 1 LIG1 -0.0057 10 H -2.5471 0.1474 -3.1390 H 1 LIG1 0.0395 11 H -0.9683 0.2992 -2.4059 H 1 LIG1 0.0395 12 H -1.7401 -1.2654 -2.5020 H 1 LIG1 0.0395 13 C -2.7752 1.4446 -0.8341 C.3 1 LIG1 -0.0057 14 H -1.8449 1.9723 -0.8647 H 1 LIG1 0.0395 15 H -3.4237 1.8204 -1.5977 H 1 LIG1 0.0395 16 H -3.2330 1.5839 0.1229 H 1 LIG1 0.0395 17 O -1.8316 -2.1036 0.2504 O.2 1 LIG1 -0.2901 18 C 0.8800 -1.1785 0.7346 C.3 1 LIG1 -0.0057 19 H 0.6757 -0.9663 1.7633 H 1 LIG1 0.0395 20 H 0.6798 -2.2108 0.5368 H 1 LIG1 0.0395 21 H 1.9077 -0.9678 0.5242 H 1 LIG1 0.0395 @BOND 1 1 5 1 2 5 18 1 3 5 6 1 4 6 17 2 5 6 8 1 6 8 13 1 7 8 9 1 8 1 4 1 9 1 3 1 10 1 2 1 11 18 21 1 12 18 20 1 13 18 19 1 14 6 7 1 15 13 16 1 16 13 15 1 17 13 14 1 18 9 12 1 19 9 11 1 20 9 10 1 @MOLECULE FDBD02220 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0495 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0114 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0495 4 N 0.6897 -0.4778 -1.2066 N.3 1 UNK1 -0.2268 5 P 2.3141 -0.7877 -0.8941 P.3 1 UNK1 0.3798 6 O 2.9726 0.4536 -0.4292 O.2 1 UNK1 -0.2497 7 F 2.4396 -1.9607 0.2880 F 1 UNK1 -0.1531 8 N1 3.0632 -1.3270 -2.3014 N.3 1 UNK1 -0.2268 9 C3 4.4857 -1.6081 -2.0660 C.3 1 UNK1 0.0114 10 C4 4.6674 -3.0958 -1.7581 C.3 1 UNK1 -0.0495 11 C5 5.2910 -1.2436 -3.3148 C.3 1 UNK1 -0.0495 12 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0245 13 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 14 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0245 15 H3 0.5196 -0.3586 0.8688 H 1 UNK1 0.0460 16 H4 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0245 17 H5 -1.9341 -0.1885 0.8933 H 1 UNK1 0.0245 18 H6 -1.4189 -1.6035 0.0070 H 1 UNK1 0.0245 19 H7 0.6198 0.2362 -1.9316 H 1 UNK1 0.1331 20 H8 2.9797 -0.6082 -3.0202 H 1 UNK1 0.1331 21 H9 4.8316 -1.0274 -1.2365 H 1 UNK1 0.0460 22 H10 4.3215 -3.6765 -2.5876 H 1 UNK1 0.0245 23 H11 4.1042 -3.3507 -0.8847 H 1 UNK1 0.0245 24 H12 5.7035 -3.3006 -1.5867 H 1 UNK1 0.0245 25 H13 4.9451 -1.8243 -4.1443 H 1 UNK1 0.0245 26 H14 6.3271 -1.4484 -3.1434 H 1 UNK1 0.0245 27 H15 5.1639 -0.2032 -3.5301 H 1 UNK1 0.0245 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 8 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 @MOLECULE FDBD02221 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0410 -0.7520 -0.1099 C.3 1 UNK1 -0.0035 2 N -0.8209 0.3176 0.4107 N.3 1 UNK1 -0.2246 3 C1 -0.4203 1.6248 -0.1265 C.3 1 UNK1 -0.0035 4 P -2.4407 0.0009 0.0814 P.3 1 UNK1 0.3544 5 O -2.6974 -1.4502 0.2184 O.2 1 UNK1 -0.2537 6 N1 -3.4097 0.8469 1.1667 N.3 1 UNK1 -0.2246 7 C2 -4.8337 0.5975 0.9062 C.3 1 UNK1 -0.0035 8 C3 -3.0618 0.5125 2.5542 C.3 1 UNK1 -0.0035 9 O1 -2.7841 0.4672 -1.4209 O.3 1 UNK1 -0.2243 10 P1 -2.1941 0.0915 -2.8710 P.3 1 UNK1 0.3544 11 O2 -0.7239 0.2607 -2.8643 O.2 1 UNK1 -0.2537 12 N2 -2.5731 -1.5077 -3.2337 N.3 1 UNK1 -0.2246 13 C4 -1.6474 -2.4325 -2.5661 C.3 1 UNK1 -0.0035 14 C5 -3.9664 -1.8115 -2.8810 C.3 1 UNK1 -0.0035 15 N3 -2.8703 1.1054 -4.0317 N.3 1 UNK1 -0.2246 16 C6 -2.6312 2.5167 -3.7015 C.3 1 UNK1 -0.0035 17 C7 -2.3612 0.7847 -5.3718 C.3 1 UNK1 -0.0035 18 H 1.0631 -0.5264 0.1124 H 1 UNK1 0.0396 19 H1 -0.0852 -0.8277 -1.1697 H 1 UNK1 0.0396 20 H2 -0.2270 -1.6809 0.3485 H 1 UNK1 0.0396 21 H3 0.6114 1.8009 0.0961 H 1 UNK1 0.0396 22 H4 -1.0176 2.3921 0.3200 H 1 UNK1 0.0396 23 H5 -0.5629 1.6335 -1.1869 H 1 UNK1 0.0396 24 H6 -5.0599 0.8487 -0.1090 H 1 UNK1 0.0396 25 H7 -5.4271 1.1986 1.5631 H 1 UNK1 0.0396 26 H8 -5.0514 -0.4365 1.0748 H 1 UNK1 0.0396 27 H9 -2.0215 0.7029 2.7169 H 1 UNK1 0.0396 28 H10 -3.2674 -0.5220 2.7340 H 1 UNK1 0.0396 29 H11 -3.6431 1.1130 3.2223 H 1 UNK1 0.0396 30 H12 -0.6418 -2.1898 -2.8394 H 1 UNK1 0.0396 31 H13 -1.8666 -3.4356 -2.8670 H 1 UNK1 0.0396 32 H14 -1.7596 -2.3457 -1.5055 H 1 UNK1 0.0396 33 H15 -4.6183 -1.1249 -3.3794 H 1 UNK1 0.0396 34 H16 -4.0944 -1.7205 -1.8226 H 1 UNK1 0.0396 35 H17 -4.2014 -2.8104 -3.1841 H 1 UNK1 0.0396 36 H18 -3.0107 2.7232 -2.7226 H 1 UNK1 0.0396 37 H19 -3.1286 3.1393 -4.4155 H 1 UNK1 0.0396 38 H20 -1.5801 2.7156 -3.7259 H 1 UNK1 0.0396 39 H21 -2.5477 -0.2468 -5.5868 H 1 UNK1 0.0396 40 H22 -1.3083 0.9718 -5.4075 H 1 UNK1 0.0396 41 H23 -2.8568 1.3955 -6.0972 H 1 UNK1 0.0396 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 6 8 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 15 1 13 12 13 1 14 12 14 1 15 15 16 1 16 15 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 8 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 16 36 1 36 16 37 1 37 16 38 1 38 17 39 1 39 17 40 1 40 17 41 1 @MOLECULE FDBD02222 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6740 -0.5113 -0.7295 C.3 1 UNK1 0.0818 2 O -2.0584 -1.8147 -0.9040 O.3 1 UNK1 -0.4656 3 C1 -2.0549 -2.6343 0.1590 C.2 1 UNK1 0.3458 4 O1 -2.5499 -2.2745 1.2008 O.2 1 UNK1 -0.2471 5 C2 -1.4337 -4.0032 0.0530 C.3 1 UNK1 0.2146 6 C3 -2.4721 -5.0627 -0.3579 C.3 1 UNK1 0.0186 7 C4 -2.9399 -5.6574 0.9422 C.ar 1 UNK1 -0.0333 8 C5 -4.0294 -6.4687 1.1921 C.ar 1 UNK1 -0.0395 9 C6 -4.2519 -6.8479 2.5120 C.ar 1 UNK1 0.0413 10 C7 -3.4243 -6.4336 3.5384 C.ar 1 UNK1 -0.0428 11 C8 -2.3189 -5.6324 3.3055 C.ar 1 UNK1 -0.0511 12 C9 -2.0725 -5.2569 1.9785 C.ar 1 UNK1 0.0046 13 C10 -0.9554 -4.5093 1.4110 C.2 1 UNK1 0.1100 14 N 0.2331 -4.2794 1.8665 N.2 1 UNK1 -0.1746 15 N1 1.1385 -3.5924 1.0398 N.am 1 UNK1 -0.1497 16 C11 0.7666 -3.1912 -0.3171 C.3 1 UNK1 0.1400 17 O2 -0.2939 -3.9929 -0.8087 O.3 1 UNK1 -0.3353 18 C12 2.3688 -3.2980 1.5047 C.2 1 UNK1 0.3397 19 O3 3.2358 -2.9271 0.7375 O.2 1 UNK1 -0.2496 20 N2 2.6380 -3.4148 2.8201 N.am 1 UNK1 -0.1580 21 C13 3.9532 -3.6521 3.2490 C.ar 1 UNK1 0.0489 22 C14 5.0005 -3.5978 2.3396 C.ar 1 UNK1 -0.0362 23 C15 6.2943 -3.8309 2.7621 C.ar 1 UNK1 -0.0179 24 C16 6.5476 -4.1194 4.0951 C.ar 1 UNK1 0.1301 25 C17 5.5012 -4.1742 5.0043 C.ar 1 UNK1 -0.0179 26 C18 4.2077 -3.9356 4.5838 C.ar 1 UNK1 -0.0362 27 O4 7.8217 -4.3488 4.5106 O.3 1 UNK1 -0.4057 28 C19 8.0094 -4.6399 5.8970 C.3 1 UNK1 0.5752 29 F 7.2911 -5.7925 6.2329 F 1 UNK1 -0.1328 30 F1 9.3696 -4.8478 6.1498 F 1 UNK1 -0.1328 31 F2 7.5513 -3.5645 6.6656 F 1 UNK1 -0.1328 32 C20 1.6442 -3.3037 3.7238 C.2 1 UNK1 0.4147 33 O5 0.5120 -3.0634 3.3550 O.2 1 UNK1 -0.2254 34 O6 1.9063 -3.4590 5.0349 O.3 1 UNK1 -0.4530 35 C21 0.8135 -3.2140 5.9591 C.3 1 UNK1 0.0833 36 Cl -5.6067 -7.8692 2.8800 Cl 1 UNK1 -0.0835 37 H -2.6102 0.0387 -1.6451 H 1 UNK1 0.0661 38 H1 -2.1637 0.0235 0.0441 H 1 UNK1 0.0661 39 H2 -3.7017 -0.6356 -0.4590 H 1 UNK1 0.0661 40 H3 -2.0235 -5.8117 -0.9765 H 1 UNK1 0.0351 41 H4 -3.2764 -4.6444 -0.9262 H 1 UNK1 0.0351 42 H5 -4.6527 -6.7807 0.4311 H 1 UNK1 0.0635 43 H6 -3.6357 -6.7292 4.5043 H 1 UNK1 0.0632 44 H7 -1.7040 -5.3256 4.0754 H 1 UNK1 0.0625 45 H8 1.6152 -3.3003 -0.9597 H 1 UNK1 0.0790 46 H9 0.4428 -2.1716 -0.2955 H 1 UNK1 0.0790 47 H10 4.8122 -3.3832 1.3479 H 1 UNK1 0.0637 48 H11 7.0730 -3.7905 2.0860 H 1 UNK1 0.0655 49 H12 5.6895 -4.3933 5.9950 H 1 UNK1 0.0655 50 H13 3.4304 -3.9681 5.2618 H 1 UNK1 0.0637 51 H14 1.1523 -3.3712 6.9618 H 1 UNK1 0.0661 52 H15 0.0083 -3.8854 5.7454 H 1 UNK1 0.0661 53 H16 0.4746 -2.2048 5.8512 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 13 1 6 5 17 1 7 5 6 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 36 1 14 10 11 ar 15 11 12 ar 16 12 13 1 17 13 14 2 18 14 15 1 19 15 16 1 20 15 18 am 21 16 17 1 22 18 19 2 23 18 20 am 24 20 21 1 25 20 32 am 26 21 26 ar 27 21 22 ar 28 22 23 ar 29 23 24 ar 30 24 25 ar 31 24 27 1 32 25 26 ar 33 27 28 1 34 28 29 1 35 28 30 1 36 28 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 1 37 1 41 1 38 1 42 1 39 1 43 6 40 1 44 6 41 1 45 8 42 1 46 10 43 1 47 11 44 1 48 16 45 1 49 16 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 26 50 1 54 35 51 1 55 35 52 1 56 35 53 1 @MOLECULE FDBD02223 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0791 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4890 3 C1 0.6261 -0.6187 1.0420 C.ar 1 UNK1 0.1936 4 C2 1.2020 0.1366 2.0507 C.ar 1 UNK1 -0.0133 5 C3 1.8361 -0.4898 3.1075 C.ar 1 UNK1 -0.0579 6 C4 1.8976 -1.8702 3.1620 C.ar 1 UNK1 -0.0552 7 C5 1.3259 -2.6309 2.1601 C.ar 1 UNK1 0.0158 8 C6 0.6831 -2.0096 1.0989 C.ar 1 UNK1 0.2815 9 N 0.1021 -2.7787 0.0818 N.am 1 UNK1 0.0642 10 C7 0.7145 -3.7242 -0.6624 C.2 1 UNK1 0.6340 11 O1 1.8785 -4.0690 -0.5743 O.2 1 UNK1 -0.1751 12 O2 -0.1985 -4.2148 -1.5181 O.3 1 UNK1 -0.3169 13 C8 -1.3719 -3.5836 -1.3129 C.2 1 UNK1 0.4607 14 N1 -1.2295 -2.7190 -0.3553 N.2 1 UNK1 0.0896 15 O3 -2.5193 -3.8184 -1.9945 O.2 1 UNK1 -0.4491 16 C9 -3.6618 -3.0422 -1.6283 C.3 1 UNK1 0.0836 17 H -0.5348 1.7793 -0.8570 H 1 UNK1 0.0660 18 H1 0.9865 1.7952 0.0024 H 1 UNK1 0.0660 19 H2 -0.5182 1.7698 0.8902 H 1 UNK1 0.0660 20 H3 1.1576 1.1670 2.0132 H 1 UNK1 0.0656 21 H4 2.2648 0.0744 3.8578 H 1 UNK1 0.0619 22 H5 2.3717 -2.3334 3.9530 H 1 UNK1 0.0620 23 H6 1.3770 -3.6608 2.2011 H 1 UNK1 0.0685 24 H7 -4.4947 -3.3238 -2.2381 H 1 UNK1 0.0662 25 H8 -3.4487 -2.0037 -1.7731 H 1 UNK1 0.0662 26 H9 -3.8975 -3.2179 -0.5995 H 1 UNK1 0.0662 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 10 9 14 1 11 9 10 am 12 10 11 2 13 10 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 1 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 16 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBD02224 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5192 -1.9267 4.9458 C.3 1 UNK1 -0.0440 2 C1 3.4319 -0.7424 5.1342 C.2 1 UNK1 -0.0793 3 C2 2.9958 0.4671 4.8832 C.2 1 UNK1 -0.0809 4 C3 1.5815 0.6742 4.4060 C.3 1 UNK1 -0.0033 5 C4 1.0672 2.1129 4.3235 C.3 1 UNK1 0.0689 6 C5 2.0139 3.2143 4.7257 C.2 1 UNK1 0.3128 7 O 3.0974 3.3022 4.1983 O.2 1 UNK1 -0.2504 8 O1 1.6534 4.0976 5.6699 O.3 1 UNK1 -0.4445 9 C6 2.6154 5.1317 6.0069 C.3 1 UNK1 0.1684 10 N 2.5605 6.1960 5.0017 N.am 1 UNK1 -0.1998 11 C7 3.0643 6.1124 3.7536 C.2 1 UNK1 0.2521 12 O2 3.6343 5.1514 3.2790 O.2 1 UNK1 -0.2698 13 C8 2.8030 7.3878 3.0656 C.2 1 UNK1 0.0231 14 C9 2.1529 8.1786 3.9383 C.2 1 UNK1 0.0231 15 C10 1.6956 9.5813 3.6372 C.3 1 UNK1 -0.0223 16 C11 2.4381 10.0729 2.3877 C.3 1 UNK1 -0.0486 17 C12 2.3305 9.0204 1.2808 C.3 1 UNK1 -0.0486 18 C13 3.1650 7.7899 1.6604 C.3 1 UNK1 -0.0223 19 C14 1.9934 7.4061 5.1818 C.2 1 UNK1 0.2521 20 O3 1.4506 7.7940 6.1960 O.2 1 UNK1 -0.2698 21 C15 1.3864 1.3399 3.0423 C.3 1 UNK1 -0.0144 22 C16 2.6421 1.7443 2.2675 C.3 1 UNK1 -0.0585 23 C17 0.2069 0.8694 2.1888 C.3 1 UNK1 -0.0585 24 C18 4.8462 -0.9496 5.6115 C.3 1 UNK1 -0.0440 25 H 1.5627 -1.5892 4.6051 H 1 UNK1 0.0274 26 H1 2.4050 -2.4407 5.8773 H 1 UNK1 0.0274 27 H2 2.9419 -2.5910 4.2213 H 1 UNK1 0.0274 28 H3 3.6208 1.2781 5.0123 H 1 UNK1 0.0575 29 H4 1.2352 -0.2285 4.8643 H 1 UNK1 0.0356 30 H5 0.2119 2.6340 4.7002 H 1 UNK1 0.0425 31 H6 3.5990 4.7109 6.0274 H 1 UNK1 0.0919 32 H7 2.3808 5.5372 6.9689 H 1 UNK1 0.0919 33 H8 1.9193 10.2204 4.4657 H 1 UNK1 0.0315 34 H9 0.6392 9.5960 3.4677 H 1 UNK1 0.0315 35 H10 3.4685 10.2352 2.6262 H 1 UNK1 0.0269 36 H11 2.0005 10.9895 2.0511 H 1 UNK1 0.0269 37 H12 2.6967 9.4300 0.3626 H 1 UNK1 0.0269 38 H13 1.3068 8.7332 1.1607 H 1 UNK1 0.0269 39 H14 2.9508 6.9860 0.9876 H 1 UNK1 0.0315 40 H15 4.2084 8.0193 1.6000 H 1 UNK1 0.0315 41 H16 3.4009 2.0549 2.9550 H 1 UNK1 0.0235 42 H17 2.4082 2.5519 1.6057 H 1 UNK1 0.0235 43 H18 2.9954 0.9089 1.6999 H 1 UNK1 0.0235 44 H19 -0.6139 0.6125 2.8253 H 1 UNK1 0.0235 45 H20 0.4985 0.0118 1.6192 H 1 UNK1 0.0235 46 H21 -0.0887 1.6548 1.5250 H 1 UNK1 0.0235 47 H22 5.0220 -1.9941 5.7632 H 1 UNK1 0.0274 48 H23 4.9919 -0.4259 6.5331 H 1 UNK1 0.0274 49 H24 5.5288 -0.5759 4.8771 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 24 1 4 3 4 1 5 4 21 1 6 4 5 1 7 5 6 1 8 5 21 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 19 am 14 10 11 am 15 11 12 2 16 11 13 1 17 13 18 1 18 13 14 2 19 14 15 1 20 14 19 1 21 15 16 1 22 16 17 1 23 17 18 1 24 19 20 2 25 21 22 1 26 21 23 1 27 1 25 1 28 1 26 1 29 1 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 9 31 1 34 9 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE FDBD02225 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.8725 1.3899 -0.1268 C.3 1 UNK1 -0.0597 2 C1 1.3997 1.0645 -0.3835 C.3 1 UNK1 -0.0085 3 C2 1.2999 -0.0439 -1.3998 C.3 1 UNK1 0.0985 4 C3 1.2270 0.1155 -2.7868 C.3 1 UNK1 0.1437 5 C4 1.1492 -1.1693 -3.2994 C.3 1 UNK1 0.3127 6 C5 1.0542 -1.5503 -4.7163 C.2 1 UNK1 0.3125 7 O -0.0335 -1.6143 -5.2573 O.2 1 UNK1 -0.2635 8 N 2.1721 -1.8286 -5.4157 N.am 1 UNK1 -0.3022 9 C6 2.0717 -2.3199 -6.7923 C.3 1 UNK1 0.0373 10 C7 3.4543 -2.5520 -7.3449 C.3 1 UNK1 -0.0303 11 C8 4.1184 -1.5303 -7.9975 C.3 1 UNK1 -0.0568 12 C9 5.3867 -1.7432 -8.5044 C.3 1 UNK1 -0.0578 13 C10 5.9911 -2.9778 -8.3584 C.3 1 UNK1 -0.0420 14 C11 5.3274 -3.9994 -7.7050 C.3 1 UNK1 -0.0578 15 C12 4.0608 -3.7851 -7.1943 C.3 1 UNK1 -0.0568 16 C13 7.3733 -3.2103 -8.9119 C.3 1 UNK1 -0.0127 17 C14 8.3556 -2.2380 -8.2557 C.3 1 UNK1 -0.0560 18 C15 7.8055 -4.6482 -8.6174 C.3 1 UNK1 -0.0560 19 C16 7.3622 -2.9808 -10.4245 C.3 1 UNK1 -0.0560 20 N1 1.1786 -2.0118 -2.2227 N.4 1 UNK1 -0.1044 21 C17 1.1200 -3.4739 -2.2930 C.3 1 UNK1 0.1648 22 N2 1.2719 -1.3260 -1.1408 N.4 1 UNK1 -0.1654 23 Cl 1.2328 1.6057 -3.6772 Cl 1 UNK1 -0.0745 24 H 2.9434 2.1768 0.5947 H 1 UNK1 0.0233 25 H1 3.3335 1.7014 -1.0408 H 1 UNK1 0.0233 26 H2 3.3706 0.5190 0.2452 H 1 UNK1 0.0233 27 H3 0.9016 1.9354 -0.7555 H 1 UNK1 0.0327 28 H4 0.9387 0.7530 0.5305 H 1 UNK1 0.0327 29 H5 3.0562 -1.7018 -5.0016 H 1 UNK1 0.1495 30 H6 1.5643 -1.5948 -7.3937 H 1 UNK1 0.0512 31 H7 1.5240 -3.2390 -6.8039 H 1 UNK1 0.0512 32 H8 3.6673 -0.6085 -8.1063 H 1 UNK1 0.0621 33 H9 5.8823 -0.9804 -8.9918 H 1 UNK1 0.0621 34 H10 5.7775 -4.9220 -7.5985 H 1 UNK1 0.0621 35 H11 3.5680 -4.5457 -6.7006 H 1 UNK1 0.0621 36 H12 8.3633 -2.3985 -7.1978 H 1 UNK1 0.0238 37 H13 8.0534 -1.2324 -8.4617 H 1 UNK1 0.0238 38 H14 9.3370 -2.4031 -8.6487 H 1 UNK1 0.0238 39 H15 7.8133 -4.8087 -7.5595 H 1 UNK1 0.0238 40 H16 8.7869 -4.8132 -9.0104 H 1 UNK1 0.0238 41 H17 7.1185 -5.3282 -9.0763 H 1 UNK1 0.0238 42 H18 7.0600 -1.9753 -10.6305 H 1 UNK1 0.0238 43 H19 6.6752 -3.6608 -10.8834 H 1 UNK1 0.0238 44 H20 8.3436 -3.1458 -10.8175 H 1 UNK1 0.0238 45 H21 1.0445 -3.7791 -3.3158 H 1 UNK1 0.1016 46 H22 0.2650 -3.8230 -1.7526 H 1 UNK1 0.1016 47 H23 2.0077 -3.8876 -1.8620 H 1 UNK1 0.1016 48 H24 1.3164 -1.7135 -0.2369 H 1 UNK1 0.2362 @BOND 1 1 2 1 2 2 3 1 3 3 22 1 4 3 4 1 5 4 5 1 6 4 23 1 7 5 6 1 8 5 20 1 9 6 7 2 10 6 8 am 11 8 9 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 16 1 19 14 15 1 20 16 17 1 21 16 18 1 22 16 19 1 23 20 21 1 24 20 22 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 11 32 1 34 12 33 1 35 14 34 1 36 15 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 @MOLECULE FDBD02226 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.2132 1.6334 -0.6111 C.3 1 UNK1 -0.0597 2 C1 0.7688 1.2311 -0.9158 C.3 1 UNK1 -0.0085 3 C2 0.7631 0.0584 -1.8623 C.3 1 UNK1 0.0985 4 C3 0.7533 0.1278 -3.2587 C.3 1 UNK1 0.1437 5 C4 0.7512 -1.1885 -3.6907 C.3 1 UNK1 0.3127 6 C5 0.7418 -1.6607 -5.0831 C.2 1 UNK1 0.3125 7 O -0.3149 -1.8185 -5.6648 O.2 1 UNK1 -0.2635 8 N 1.9039 -1.9187 -5.7151 N.am 1 UNK1 -0.3022 9 C6 1.8932 -2.4968 -7.0611 C.3 1 UNK1 0.0373 10 C7 3.3102 -2.6854 -7.5382 C.3 1 UNK1 -0.0301 11 C8 3.9484 -1.6687 -8.2244 C.3 1 UNK1 -0.0536 12 C9 5.2474 -1.8388 -8.6624 C.3 1 UNK1 -0.0190 13 C10 5.9118 -3.0312 -8.4132 C.3 1 UNK1 0.1285 14 C11 5.2690 -4.0499 -7.7243 C.3 1 UNK1 -0.0190 15 C12 3.9718 -3.8726 -7.2839 C.3 1 UNK1 -0.0536 16 O1 7.1895 -3.2012 -8.8433 O.3 1 UNK1 -0.4560 17 C13 7.7536 -2.2058 -9.5764 C.3 1 UNK1 0.1285 18 C14 8.2559 -1.0769 -8.9452 C.3 1 UNK1 -0.0191 19 C15 8.8288 -0.0664 -9.6928 C.3 1 UNK1 -0.0554 20 C16 8.9015 -0.1790 -11.0690 C.3 1 UNK1 -0.0502 21 C17 9.5266 0.9251 -11.8821 C.3 1 UNK1 -0.0397 22 C18 8.4021 -1.3032 -11.7005 C.3 1 UNK1 -0.0554 23 C19 7.8334 -2.3191 -10.9571 C.3 1 UNK1 -0.0191 24 N1 0.7595 -1.9603 -2.5620 N.4 1 UNK1 -0.1044 25 C20 0.7614 -3.4252 -2.5409 C.3 1 UNK1 0.1648 26 N2 0.7720 -1.2052 -1.5231 N.4 1 UNK1 -0.1654 27 Cl 0.7455 1.5587 -4.2417 Cl 1 UNK1 -0.0745 28 H 2.2173 2.4660 0.0609 H 1 UNK1 0.0233 29 H1 2.7068 1.9065 -1.5203 H 1 UNK1 0.0233 30 H2 2.7256 0.8091 -0.1608 H 1 UNK1 0.0233 31 H3 0.2564 2.0554 -1.3661 H 1 UNK1 0.0327 32 H4 0.2752 0.9581 -0.0066 H 1 UNK1 0.0327 33 H5 2.7601 -1.7186 -5.2721 H 1 UNK1 0.1495 34 H6 1.3770 -1.8383 -7.7280 H 1 UNK1 0.0512 35 H7 1.3955 -3.4437 -7.0386 H 1 UNK1 0.0512 36 H8 3.4538 -0.7820 -8.4095 H 1 UNK1 0.0622 37 H9 5.7233 -1.0797 -9.1745 H 1 UNK1 0.0654 38 H10 5.7596 -4.9392 -7.5411 H 1 UNK1 0.0654 39 H11 3.4960 -4.6269 -6.7646 H 1 UNK1 0.0622 40 H12 8.2016 -0.9922 -7.9181 H 1 UNK1 0.0654 41 H13 9.2029 0.7733 -9.2238 H 1 UNK1 0.0621 42 H14 9.8540 1.7072 -11.2294 H 1 UNK1 0.0278 43 H15 8.8052 1.3135 -12.5703 H 1 UNK1 0.0278 44 H16 10.3644 0.5386 -12.4239 H 1 UNK1 0.0278 45 H17 8.4543 -1.3833 -12.7281 H 1 UNK1 0.0621 46 H18 7.4682 -3.1616 -11.4281 H 1 UNK1 0.0654 47 H19 0.7489 -3.7964 -3.5444 H 1 UNK1 0.1016 48 H20 -0.1052 -3.7755 -2.0202 H 1 UNK1 0.1016 49 H21 1.6419 -3.7736 -2.0427 H 1 UNK1 0.1016 50 H22 0.7864 -1.5335 -0.5951 H 1 UNK1 0.2362 @BOND 1 1 2 1 2 2 3 1 3 3 26 1 4 3 4 1 5 4 5 1 6 4 27 1 7 5 6 1 8 5 24 1 9 6 7 2 10 6 8 am 11 8 9 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 16 1 19 14 15 1 20 16 17 1 21 17 23 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 20 22 1 27 22 23 1 28 24 25 1 29 24 26 1 30 1 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 2 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 @MOLECULE FDBD02227 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5001 1.0723 0.4157 C.3 1 UNK1 0.0003 2 C1 -0.2485 -0.3946 0.1788 C.2 1 UNK1 0.1827 3 O -0.1560 -1.1538 1.1201 O.2 1 UNK1 -0.2906 4 C2 -0.1153 -0.9050 -1.1926 C.3 1 UNK1 0.1625 5 C3 0.2381 -2.2238 -1.5568 C.3 1 UNK1 0.1600 6 C4 0.2512 -2.2903 -2.9122 C.3 1 UNK1 0.3164 7 N 0.5507 -3.4157 -3.6754 N.3 1 UNK1 -0.3023 8 N1 -0.0817 -1.0591 -3.3935 N.4 1 UNK1 -0.0515 9 C5 -0.1820 -0.7038 -4.7451 C.3 1 UNK1 0.2760 10 C6 -1.0446 -1.3972 -5.5853 C.3 1 UNK1 0.1168 11 C7 -1.1409 -1.0439 -6.9182 C.3 1 UNK1 -0.0252 12 C8 -0.3799 -0.0022 -7.4158 C.3 1 UNK1 0.0580 13 C9 0.4795 0.6901 -6.5827 C.3 1 UNK1 -0.0252 14 C10 0.5765 0.3465 -5.2473 C.3 1 UNK1 0.1168 15 Cl 1.6554 1.2168 -4.2021 Cl 1 UNK1 -0.0766 16 C11 -0.4871 0.3793 -8.8698 C.3 1 UNK1 0.4175 17 F -1.4879 1.3443 -9.0262 F 1 UNK1 -0.1659 18 F1 0.7355 0.9003 -9.3066 F 1 UNK1 -0.1659 19 F2 -0.8086 -0.7527 -9.6264 F 1 UNK1 -0.1659 20 Cl1 -1.9996 -2.7060 -4.9619 Cl 1 UNK1 -0.0766 21 N2 -0.3107 -0.2124 -2.3015 N.4 1 UNK1 -0.1512 22 S 0.5981 -3.5458 -0.4490 S.O 1 UNK1 0.0609 23 O1 1.1893 -2.8818 0.6596 O.2 1 UNK1 -0.2521 24 C12 -1.0485 -4.1489 0.0154 C.3 1 UNK1 0.0167 25 H -0.5680 1.2572 1.4674 H 1 UNK1 0.0310 26 H1 -1.4168 1.3578 -0.0566 H 1 UNK1 0.0310 27 H2 0.3059 1.6434 0.0045 H 1 UNK1 0.0310 28 H3 0.7806 -4.2642 -3.2321 H 1 UNK1 0.1479 29 H4 0.5326 -3.3630 -4.6583 H 1 UNK1 0.1479 30 H5 -1.7816 -1.5583 -7.5427 H 1 UNK1 0.0640 31 H6 1.0492 1.4643 -6.9584 H 1 UNK1 0.0640 32 H7 -0.5722 0.7354 -2.3512 H 1 UNK1 0.2373 33 H8 -1.4937 -4.6489 -0.8193 H 1 UNK1 0.0368 34 H9 -1.6627 -3.3219 0.3049 H 1 UNK1 0.0368 35 H10 -0.9603 -4.8316 0.8346 H 1 UNK1 0.0368 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 21 1 5 4 5 1 6 5 6 1 7 5 22 1 8 6 7 1 9 6 8 1 10 8 9 1 11 8 21 1 12 9 14 1 13 9 10 1 14 10 11 1 15 10 20 1 16 11 12 1 17 12 13 1 18 12 16 1 19 13 14 1 20 14 15 1 21 16 17 1 22 16 18 1 23 16 19 1 24 22 23 2 25 22 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 7 28 1 30 7 29 1 31 11 30 1 32 13 31 1 33 21 32 1 34 24 33 1 35 24 34 1 36 24 35 1 @MOLECULE FDBD02228 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5806 0.7704 -0.5659 C.3 1 UNK1 -0.0535 2 C1 1.0867 -0.6738 -0.4595 C.3 1 UNK1 0.0255 3 S -0.7017 -0.6804 -0.1557 S.O 1 UNK1 0.0643 4 O -1.3833 -0.2643 -1.3311 O.2 1 UNK1 -0.2518 5 C2 -1.0818 -2.3985 -0.0643 C.3 1 UNK1 0.1673 6 C3 -1.4460 -3.2280 -1.1459 C.3 1 UNK1 0.1966 7 C4 -1.5720 -2.8203 -2.5128 C.1 1 UNK1 0.1239 8 N -1.6720 -2.4968 -3.5972 N.1 1 UNK1 -0.1891 9 N1 -1.6499 -4.4452 -0.6787 N.4 1 UNK1 -0.1443 10 N2 -1.4238 -4.4289 0.7034 N.4 1 UNK1 -0.0510 11 C5 -1.5354 -5.5256 1.5687 C.3 1 UNK1 0.2760 12 C6 -2.3744 -5.4580 2.6741 C.3 1 UNK1 0.1168 13 C7 -2.4819 -6.5418 3.5255 C.3 1 UNK1 -0.0252 14 C8 -1.7553 -7.6920 3.2783 C.3 1 UNK1 0.0580 15 C9 -0.9189 -7.7627 2.1794 C.3 1 UNK1 -0.0252 16 C10 -0.8115 -6.6852 1.3201 C.3 1 UNK1 0.1168 17 Cl 0.2388 -6.7751 -0.0592 Cl 1 UNK1 -0.0766 18 C11 -1.8748 -8.8712 4.2091 C.3 1 UNK1 0.4175 19 F -2.9064 -9.7084 3.7710 F 1 UNK1 -0.1659 20 F1 -0.6697 -9.5818 4.2185 F 1 UNK1 -0.1659 21 F2 -2.1591 -8.4180 5.5017 F 1 UNK1 -0.1659 22 Cl1 -3.2862 -4.0141 2.9860 Cl 1 UNK1 -0.0766 23 C12 -1.0709 -3.1619 1.0588 C.3 1 UNK1 0.3170 24 N3 -0.7619 -2.7261 2.3445 N.3 1 UNK1 -0.3023 25 H 2.6355 0.7743 -0.7451 H 1 UNK1 0.0238 26 H1 1.3721 1.2869 0.3477 H 1 UNK1 0.0238 27 H2 1.0796 1.2600 -1.3747 H 1 UNK1 0.0238 28 H3 1.5877 -1.1634 0.3493 H 1 UNK1 0.0402 29 H4 1.2952 -1.1903 -1.3731 H 1 UNK1 0.0402 30 H5 -1.9154 -5.2301 -1.2104 H 1 UNK1 0.2380 31 H6 -3.1052 -6.4924 4.3465 H 1 UNK1 0.0640 32 H7 -0.3742 -8.6208 2.0006 H 1 UNK1 0.0640 33 H8 -0.5173 -1.7852 2.4998 H 1 UNK1 0.1479 34 H9 -0.7880 -3.3588 3.0983 H 1 UNK1 0.1479 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 23 1 6 5 6 1 7 6 7 1 8 6 9 1 9 7 8 3 10 9 10 1 11 10 11 1 12 10 23 1 13 11 16 1 14 11 12 1 15 12 13 1 16 12 22 1 17 13 14 1 18 14 15 1 19 14 18 1 20 15 16 1 21 16 17 1 22 18 19 1 23 18 20 1 24 18 21 1 25 23 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 9 30 1 32 13 31 1 33 15 32 1 34 24 33 1 35 24 34 1 @MOLECULE FDBD02229 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7124 1.4024 -1.1205 C.ar 1 UNK1 -0.0252 2 C1 1.1656 2.0873 -0.0509 C.ar 1 UNK1 0.0580 3 C2 0.6427 1.3931 1.0245 C.ar 1 UNK1 -0.0252 4 C3 0.6649 0.0109 1.0338 C.ar 1 UNK1 0.1168 5 C4 1.2131 -0.6806 -0.0393 C.ar 1 UNK1 0.2760 6 C5 1.7377 0.0203 -1.1182 C.ar 1 UNK1 0.1168 7 Cl 2.4234 -0.8385 -2.4620 Cl 1 UNK1 -0.0766 8 N 1.2374 -2.0818 -0.0334 N.pl3 1 UNK1 -0.0510 9 C6 0.1538 -2.9004 0.0753 C.3 1 UNK1 0.3173 10 C7 0.5986 -4.1832 0.0403 C.3 1 UNK1 0.1758 11 C8 2.0026 -4.1490 -0.0945 C.3 1 UNK1 0.1969 12 C9 2.8676 -5.2876 -0.1713 C.1 1 UNK1 0.1239 13 N1 3.5538 -6.1909 -0.2323 N.1 1 UNK1 -0.1891 14 N2 2.3792 -2.8853 -0.1442 N.4 1 UNK1 -0.1443 15 S -0.3995 -5.6314 0.1450 S.O 1 UNK1 0.1680 16 O -1.5635 -5.1696 0.8166 O.2 1 UNK1 -0.2432 17 C10 -0.7999 -5.9775 -1.5901 C.3 1 UNK1 0.4769 18 F 0.3820 -6.1897 -2.3080 F 1 UNK1 -0.1582 19 F1 -1.6024 -7.1210 -1.6645 F 1 UNK1 -0.1582 20 F2 -1.4879 -4.8886 -2.1361 F 1 UNK1 -0.1582 21 N3 -1.1722 -2.4946 0.2003 N.3 1 UNK1 -0.3023 22 Cl1 0.0091 -0.8597 2.3850 Cl 1 UNK1 -0.0766 23 C11 1.1400 3.5941 -0.0571 C.3 1 UNK1 0.4175 24 F3 -0.0480 4.0379 -0.6479 F 1 UNK1 -0.1659 25 F4 1.2121 4.0671 1.2575 F 1 UNK1 -0.1659 26 F5 2.2321 4.0761 -0.7867 F 1 UNK1 -0.1659 27 H 2.1021 1.9237 -1.9214 H 1 UNK1 0.0640 28 H1 0.2354 1.9074 1.8211 H 1 UNK1 0.0640 29 H2 3.3041 -2.5626 -0.2423 H 1 UNK1 0.2380 30 H3 -1.3941 -1.5356 0.2158 H 1 UNK1 0.1479 31 H4 -1.8879 -3.1667 0.2732 H 1 UNK1 0.1479 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 23 1 5 3 4 ar 6 4 5 ar 7 4 22 1 8 5 6 ar 9 5 8 1 10 6 7 1 11 8 14 1 12 8 9 1 13 9 10 1 14 9 21 1 15 10 11 1 16 10 15 1 17 11 12 1 18 11 14 1 19 12 13 3 20 15 16 2 21 15 17 1 22 17 18 1 23 17 19 1 24 17 20 1 25 23 24 1 26 23 25 1 27 23 26 1 28 1 27 1 29 3 28 1 30 14 29 1 31 21 30 1 32 21 31 1 @MOLECULE FDBD02230 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9501 3.1352 1.0268 C.2 1 UNK1 -0.0982 2 C1 3.6539 2.2053 0.1529 C.2 1 UNK1 -0.0626 3 C2 2.8167 2.5442 -1.0534 C.3 1 UNK1 -0.0426 4 C3 4.1503 0.7967 0.3540 C.3 1 UNK1 0.0351 5 N 3.1156 0.0051 1.0328 N.3 1 UNK1 -0.2846 6 C4 3.5331 -1.3106 1.2146 C.3 1 UNK1 0.3201 7 C5 4.0513 -1.8359 2.3548 C.3 1 UNK1 0.1760 8 C6 4.3395 -3.1953 2.1109 C.3 1 UNK1 0.1969 9 C7 4.8994 -4.1179 3.0522 C.1 1 UNK1 0.1239 10 N1 5.3436 -4.8497 3.7989 N.1 1 UNK1 -0.1891 11 N2 4.0030 -3.4688 0.8646 N.4 1 UNK1 -0.1443 12 N3 3.4894 -2.3031 0.2823 N.4 1 UNK1 -0.0508 13 C8 3.0203 -2.1775 -1.0323 C.3 1 UNK1 0.2760 14 C9 3.9163 -1.9788 -2.0754 C.3 1 UNK1 0.1168 15 C10 3.4501 -1.8558 -3.3709 C.3 1 UNK1 -0.0252 16 C11 2.0937 -1.9298 -3.6293 C.3 1 UNK1 0.0580 17 C12 1.1990 -2.1274 -2.5937 C.3 1 UNK1 -0.0252 18 C13 1.6585 -2.2570 -1.2964 C.3 1 UNK1 0.1168 19 Cl 0.5344 -2.5050 0.0031 Cl 1 UNK1 -0.0766 20 C14 1.5892 -1.7942 -5.0428 C.3 1 UNK1 0.4175 21 F 1.5350 -3.0574 -5.6418 F 1 UNK1 -0.1659 22 F1 0.3094 -1.2294 -5.0291 F 1 UNK1 -0.1659 23 F2 2.4549 -0.9701 -5.7699 F 1 UNK1 -0.1659 24 Cl1 5.6194 -1.8847 -1.7521 Cl 1 UNK1 -0.0766 25 S 4.3167 -0.9735 3.8682 S.O 1 UNK1 0.1680 26 O 4.4210 0.3807 3.4504 O.2 1 UNK1 -0.2432 27 C15 2.7525 -1.2140 4.7547 C.3 1 UNK1 0.4769 28 F3 2.5310 -2.5820 4.9470 F 1 UNK1 -0.1582 29 F4 2.8169 -0.5730 5.9965 F 1 UNK1 -0.1582 30 F5 1.7032 -0.6727 4.0043 F 1 UNK1 -0.1582 31 H 3.6102 4.0998 0.8891 H 1 UNK1 0.0535 32 H1 4.5234 2.9031 1.8529 H 1 UNK1 0.0535 33 H2 2.5584 3.5823 -1.0281 H 1 UNK1 0.0275 34 H3 1.9241 1.9543 -1.0452 H 1 UNK1 0.0275 35 H4 3.3732 2.3367 -1.9435 H 1 UNK1 0.0275 36 H5 5.0370 0.8131 0.9527 H 1 UNK1 0.0509 37 H6 4.3698 0.3568 -0.5964 H 1 UNK1 0.0509 38 H7 2.2429 0.3581 1.3209 H 1 UNK1 0.1519 39 H8 4.0969 -4.3423 0.4203 H 1 UNK1 0.2380 40 H9 4.1152 -1.7086 -4.1462 H 1 UNK1 0.0640 41 H10 0.1870 -2.1782 -2.7895 H 1 UNK1 0.0640 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 12 1 7 6 7 1 8 7 8 1 9 7 25 1 10 8 9 1 11 8 11 1 12 9 10 3 13 11 12 1 14 12 13 1 15 13 18 1 16 13 14 1 17 14 15 1 18 14 24 1 19 15 16 1 20 16 17 1 21 16 20 1 22 17 18 1 23 18 19 1 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 2 28 25 27 1 29 27 28 1 30 27 29 1 31 27 30 1 32 1 31 1 33 1 32 1 34 3 33 1 35 3 34 1 36 3 35 1 37 4 36 1 38 4 37 1 39 5 38 1 40 11 39 1 41 15 40 1 42 17 41 1 @MOLECULE FDBD02231 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1867 1.2099 -2.3742 C.ar 1 UNK1 0.0457 2 C1 -0.0404 -0.0600 -1.8438 C.ar 1 UNK1 0.0460 3 N 1.1139 -0.6932 -1.9547 N.ar 1 UNK1 -0.2553 4 C2 2.1287 -0.1139 -2.5721 C.ar 1 UNK1 0.0764 5 C3 1.9824 1.1555 -3.1023 C.ar 1 UNK1 0.0504 6 N1 0.8279 1.7889 -2.9914 N.ar 1 UNK1 -0.2599 7 C4 3.4455 -0.8359 -2.6981 C.3 1 UNK1 0.0582 8 N2 4.2377 -0.6259 -1.4790 N.3 1 UNK1 -0.2828 9 C5 5.3779 -1.4333 -1.4776 C.3 1 UNK1 0.3175 10 C6 5.9695 -1.9903 -2.5715 C.3 1 UNK1 0.1395 11 C7 7.0902 -2.7272 -2.1254 C.3 1 UNK1 0.1942 12 C8 7.9924 -3.4696 -2.9534 C.1 1 UNK1 0.1238 13 N3 8.7082 -4.0585 -3.6103 N.1 1 UNK1 -0.1891 14 N4 7.1605 -2.6108 -0.8103 N.4 1 UNK1 -0.1443 15 N5 6.1017 -1.8005 -0.3820 N.4 1 UNK1 -0.0509 16 C9 5.8285 -1.4370 0.9434 C.3 1 UNK1 0.2760 17 C10 4.5617 -1.6438 1.4753 C.3 1 UNK1 0.1168 18 C11 4.2958 -1.2839 2.7832 C.3 1 UNK1 -0.0252 19 C12 5.2887 -0.7184 3.5619 C.3 1 UNK1 0.0580 20 C13 6.5505 -0.5107 3.0358 C.3 1 UNK1 -0.0252 21 C14 6.8255 -0.8742 1.7308 C.3 1 UNK1 0.1168 22 Cl 8.4100 -0.6129 1.0713 Cl 1 UNK1 -0.0766 23 C15 4.9948 -0.3270 4.9872 C.3 1 UNK1 0.4175 24 F 5.2699 -1.4066 5.8334 F 1 UNK1 -0.1659 25 F1 5.7953 0.7627 5.3461 F 1 UNK1 -0.1659 26 F2 3.6462 0.0261 5.1052 F 1 UNK1 -0.1659 27 Cl1 3.3140 -2.3526 0.4982 Cl 1 UNK1 -0.0766 28 S 5.4335 -1.8226 -4.2416 S.3 1 UNK1 -0.0810 29 C16 6.3247 -0.3484 -4.8101 C.3 1 UNK1 0.1405 30 F3 7.6672 -0.6722 -5.0333 F 1 UNK1 -0.2371 31 H -1.0883 1.7046 -2.2876 H 1 UNK1 0.0845 32 H1 -0.8329 -0.5123 -1.3617 H 1 UNK1 0.0845 33 H2 2.7749 1.6078 -3.5844 H 1 UNK1 0.0848 34 H3 3.9818 -0.4550 -3.5420 H 1 UNK1 0.0528 35 H4 3.2671 -1.8824 -2.8317 H 1 UNK1 0.0528 36 H5 3.9971 0.0006 -0.7586 H 1 UNK1 0.1520 37 H6 7.8412 -3.0234 -0.2309 H 1 UNK1 0.2380 38 H7 3.3551 -1.4374 3.1789 H 1 UNK1 0.0640 39 H8 7.2878 -0.0838 3.6182 H 1 UNK1 0.0640 40 H9 6.2615 0.4163 -4.0643 H 1 UNK1 0.0735 41 H10 5.8867 0.0041 -5.7205 H 1 UNK1 0.0735 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 15 1 11 9 10 1 12 10 11 1 13 10 28 1 14 11 12 1 15 11 14 1 16 12 13 3 17 14 15 1 18 15 16 1 19 16 21 1 20 16 17 1 21 17 18 1 22 17 27 1 23 18 19 1 24 19 20 1 25 19 23 1 26 20 21 1 27 21 22 1 28 23 24 1 29 23 25 1 30 23 26 1 31 28 29 1 32 29 30 1 33 1 31 1 34 2 32 1 35 5 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 14 37 1 40 18 38 1 41 20 39 1 42 29 40 1 43 29 41 1 @MOLECULE FDBD02232 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.2866 1.5098 -3.0414 C.ar 1 UNK1 -0.0586 2 C1 1.2977 2.1531 -2.3126 C.ar 1 UNK1 -0.0436 3 C2 0.2951 1.4022 -1.7290 C.ar 1 UNK1 0.0279 4 N 0.2725 0.0900 -1.8588 N.ar 1 UNK1 -0.2583 5 C3 1.1960 -0.5550 -2.5443 C.ar 1 UNK1 0.0584 6 C4 2.2293 0.1294 -3.1562 C.ar 1 UNK1 -0.0388 7 C5 1.1242 -2.0557 -2.6616 C.3 1 UNK1 0.0567 8 N1 1.7523 -2.6695 -1.4840 N.3 1 UNK1 -0.2829 9 C6 1.5372 -4.0498 -1.4642 C.3 1 UNK1 0.3176 10 C7 1.3155 -4.8442 -2.5490 C.3 1 UNK1 0.1421 11 C8 1.1494 -6.1689 -2.0846 C.3 1 UNK1 0.1943 12 C9 0.8968 -7.3198 -2.8983 C.1 1 UNK1 0.1238 13 N2 0.6964 -8.2329 -3.5438 N.1 1 UNK1 -0.1891 14 N3 1.2687 -6.1598 -0.7679 N.4 1 UNK1 -0.1443 15 N4 1.5173 -4.8445 -0.3565 N.4 1 UNK1 -0.0509 16 C10 1.7047 -4.4179 0.9650 C.3 1 UNK1 0.2760 17 C11 0.8893 -3.4279 1.4994 C.3 1 UNK1 0.1168 18 C12 1.0771 -3.0095 2.8034 C.3 1 UNK1 -0.0252 19 C13 2.0753 -3.5745 3.5756 C.3 1 UNK1 0.0580 20 C14 2.8890 -4.5596 3.0470 C.3 1 UNK1 -0.0252 21 C15 2.7027 -4.9877 1.7459 C.3 1 UNK1 0.1168 22 Cl 3.7249 -6.2245 1.0832 Cl 1 UNK1 -0.0766 23 C16 2.2772 -3.1153 4.9967 C.3 1 UNK1 0.4175 24 F 1.4943 -3.8953 5.8545 F 1 UNK1 -0.1659 25 F1 3.6257 -3.2510 5.3435 F 1 UNK1 -0.1659 26 F2 1.8990 -1.7733 5.1112 F 1 UNK1 -0.1659 27 Cl1 -0.3635 -2.7170 0.5305 Cl 1 UNK1 -0.0766 28 S 1.2476 -4.3151 -4.2283 S.3 1 UNK1 -0.0447 29 C17 2.9712 -4.4648 -4.7733 C.3 1 UNK1 0.2898 30 F3 3.7831 -3.6438 -3.9834 F 1 UNK1 -0.1966 31 F4 3.3872 -5.7943 -4.6449 F 1 UNK1 -0.1966 32 H 3.0471 2.0459 -3.4877 H 1 UNK1 0.0619 33 H1 1.3103 3.1796 -2.2074 H 1 UNK1 0.0633 34 H2 -0.4445 1.8737 -1.1853 H 1 UNK1 0.0829 35 H3 2.9490 -0.3807 -3.6917 H 1 UNK1 0.0636 36 H4 1.6398 -2.3695 -3.5451 H 1 UNK1 0.0528 37 H5 0.1001 -2.3604 -2.7191 H 1 UNK1 0.0528 38 H6 2.2577 -2.1740 -0.7997 H 1 UNK1 0.1520 39 H7 1.1953 -6.9441 -0.1773 H 1 UNK1 0.2380 40 H8 0.4716 -2.2745 3.2011 H 1 UNK1 0.0640 41 H9 3.6362 -4.9757 3.6245 H 1 UNK1 0.0640 42 H10 3.0488 -4.1641 -5.7973 H 1 UNK1 0.1146 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 8 1 9 8 9 1 10 9 15 1 11 9 10 1 12 10 11 1 13 10 28 1 14 11 12 1 15 11 14 1 16 12 13 3 17 14 15 1 18 15 16 1 19 16 21 1 20 16 17 1 21 17 18 1 22 17 27 1 23 18 19 1 24 19 20 1 25 19 23 1 26 20 21 1 27 21 22 1 28 23 24 1 29 23 25 1 30 23 26 1 31 28 29 1 32 29 30 1 33 29 31 1 34 1 32 1 35 2 33 1 36 3 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 14 39 1 42 18 40 1 43 20 41 1 44 29 42 1 @MOLECULE FDBD02233 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3447 3.5681 -0.2128 C.3 1 UNK1 0.0790 2 O 0.0701 2.1912 0.0531 O.3 1 UNK1 -0.4914 3 C1 0.5054 1.2865 -0.8643 C.ar 1 UNK1 0.1619 4 C2 1.1846 1.7151 -1.9883 C.ar 1 UNK1 -0.0077 5 C3 1.6313 0.7812 -2.9297 C.ar 1 UNK1 -0.0031 6 C4 1.3875 -0.5816 -2.7273 C.ar 1 UNK1 -0.0495 7 C5 0.7092 -1.0001 -1.6031 C.ar 1 UNK1 -0.0159 8 C6 0.2711 -0.0733 -0.6672 C.ar 1 UNK1 0.1585 9 O1 -0.3969 -0.4922 0.4395 O.3 1 UNK1 -0.5033 10 C7 2.3544 1.2308 -4.1284 C.2 1 UNK1 0.0414 11 N 2.7705 0.3576 -5.0058 N.2 1 UNK1 -0.1911 12 C8 3.3455 0.7782 -6.1630 C.3 1 UNK1 0.3508 13 C9 2.7098 0.9487 -7.3823 C.3 1 UNK1 0.1496 14 C10 3.6806 1.3967 -8.3055 C.3 1 UNK1 0.1947 15 C11 3.4481 1.6972 -9.6862 C.1 1 UNK1 0.1238 16 N1 3.2637 1.9356 -10.7815 N.1 1 UNK1 -0.1891 17 N2 4.8397 1.4918 -7.6782 N.4 1 UNK1 -0.1441 18 N3 4.6629 1.1191 -6.3406 N.4 1 UNK1 -0.0468 19 C12 5.6591 1.0898 -5.3571 C.3 1 UNK1 0.2763 20 C13 5.9129 -0.0838 -4.6573 C.3 1 UNK1 0.1168 21 C14 6.8971 -0.1089 -3.6871 C.3 1 UNK1 -0.0252 22 C15 7.6288 1.0319 -3.4124 C.3 1 UNK1 0.0580 23 C16 7.3788 2.2016 -4.1062 C.3 1 UNK1 -0.0252 24 C17 6.4004 2.2327 -5.0822 C.3 1 UNK1 0.1168 25 Cl 6.0879 3.7016 -5.9530 Cl 1 UNK1 -0.0766 26 C18 8.7009 1.0003 -2.3539 C.3 1 UNK1 0.4175 27 F 9.9208 0.6400 -2.9363 F 1 UNK1 -0.1659 28 F1 8.8184 2.2668 -1.7712 F 1 UNK1 -0.1659 29 F2 8.3589 0.0649 -1.3714 F 1 UNK1 -0.1659 30 Cl1 4.9945 -1.5164 -5.0010 Cl 1 UNK1 -0.0766 31 S 1.0047 0.6593 -7.7195 S.3 1 UNK1 -0.0042 32 C19 0.2412 2.2675 -7.3712 C.3 1 UNK1 0.4480 33 F3 0.7977 3.2393 -8.2097 F 1 UNK1 -0.1600 34 F4 -1.1368 2.1887 -7.5992 F 1 UNK1 -0.1600 35 F5 0.4739 2.6149 -6.0362 F 1 UNK1 -0.1600 36 H -0.0479 4.1697 0.5802 H 1 UNK1 0.0660 37 H1 -0.1149 3.8515 -1.1366 H 1 UNK1 0.0660 38 H2 1.4025 3.7141 -0.2811 H 1 UNK1 0.0660 39 H3 1.3621 2.7213 -2.1333 H 1 UNK1 0.0662 40 H4 1.7155 -1.2731 -3.4196 H 1 UNK1 0.0625 41 H5 0.5265 -2.0052 -1.4566 H 1 UNK1 0.0655 42 H6 -0.6933 0.1322 1.0722 H 1 UNK1 0.2923 43 H7 2.5331 2.2364 -4.2764 H 1 UNK1 0.0838 44 H8 5.6892 1.7781 -8.0852 H 1 UNK1 0.2380 45 H9 7.0861 -0.9801 -3.1671 H 1 UNK1 0.0640 46 H10 7.9233 3.0524 -3.8951 H 1 UNK1 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 2 12 11 12 1 13 12 18 1 14 12 13 1 15 13 14 1 16 13 31 1 17 14 15 1 18 14 17 1 19 15 16 3 20 17 18 1 21 18 19 1 22 19 24 1 23 19 20 1 24 20 21 1 25 20 30 1 26 21 22 1 27 22 23 1 28 22 26 1 29 23 24 1 30 24 25 1 31 26 27 1 32 26 28 1 33 26 29 1 34 31 32 1 35 32 33 1 36 32 34 1 37 32 35 1 38 1 36 1 39 1 37 1 40 1 38 1 41 4 39 1 42 6 40 1 43 7 41 1 44 9 42 1 45 10 43 1 46 17 44 1 47 21 45 1 48 23 46 1 @MOLECULE FDBD02234 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6046 1.2158 0.0912 C.3 1 UNK1 -0.0585 2 C1 0.0781 -0.1480 -0.0301 C.3 1 UNK1 -0.0144 3 C2 -0.6301 -1.3057 0.6763 C.3 1 UNK1 -0.0585 4 C3 0.8083 -0.4587 -1.3382 C.3 1 UNK1 -0.0031 5 C4 0.7994 0.6018 -2.4089 C.2 1 UNK1 -0.0728 6 C5 0.1195 0.4041 -3.5357 C.2 1 UNK1 0.0189 7 C6 -0.7578 -0.7672 -3.6686 C.2 1 UNK1 0.3325 8 O -0.9671 -1.4818 -2.7081 O.2 1 UNK1 -0.2456 9 O1 -1.3306 -1.0491 -4.8559 O.3 1 UNK1 -0.4398 10 C7 -2.1852 -2.2215 -4.9137 C.3 1 UNK1 0.2908 11 C8 -3.2754 -2.0066 -5.9654 C.3 1 UNK1 0.4352 12 F -2.6828 -1.7994 -7.2157 F 1 UNK1 -0.1665 13 F1 -4.0988 -3.1362 -6.0211 F 1 UNK1 -0.1665 14 F2 -4.0414 -0.8877 -5.6212 F 1 UNK1 -0.1665 15 C9 -1.3475 -3.4452 -5.2901 C.3 1 UNK1 0.4352 16 F3 -0.3507 -3.6417 -4.3284 F 1 UNK1 -0.1665 17 F4 -2.1709 -4.5748 -5.3458 F 1 UNK1 -0.1665 18 F5 -0.7549 -3.2380 -6.5404 F 1 UNK1 -0.1665 19 C10 1.6075 -0.1717 -0.0656 C.3 1 UNK1 0.0689 20 C11 2.3266 1.1498 0.0214 C.2 1 UNK1 0.3129 21 O2 1.9173 2.1022 -0.5993 O.2 1 UNK1 -0.2504 22 O3 3.4217 1.2688 0.7884 O.3 1 UNK1 -0.4412 23 C12 4.0629 2.5711 0.8244 C.3 1 UNK1 0.2129 24 C13 5.0743 2.6497 -0.2421 C.1 1 UNK1 0.1123 25 N 5.8549 2.7104 -1.0653 N.1 1 UNK1 -0.1923 26 C14 4.7277 2.7668 2.1626 C.ar 1 UNK1 0.0103 27 C15 5.3985 1.7159 2.7610 C.ar 1 UNK1 -0.0538 28 C16 6.0099 1.8922 3.9884 C.ar 1 UNK1 -0.0579 29 C17 5.9517 3.1193 4.6206 C.ar 1 UNK1 -0.0193 30 C18 5.2794 4.1752 4.0224 C.ar 1 UNK1 0.1288 31 C19 4.6714 3.9972 2.7876 C.ar 1 UNK1 -0.0116 32 O4 5.2206 5.3831 4.6421 O.3 1 UNK1 -0.4560 33 C20 4.6268 6.4111 3.9810 C.ar 1 UNK1 0.1284 34 C21 3.2430 6.4855 3.9110 C.ar 1 UNK1 -0.0193 35 C22 2.6419 7.5315 3.2383 C.ar 1 UNK1 -0.0583 36 C23 3.4179 8.5037 2.6344 C.ar 1 UNK1 -0.0615 37 C24 4.7970 8.4317 2.7022 C.ar 1 UNK1 -0.0583 38 C25 5.4031 7.3913 3.3794 C.ar 1 UNK1 -0.0193 39 H -1.0722 1.2965 1.0502 H 1 UNK1 0.0235 40 H1 -1.3443 1.3138 -0.6757 H 1 UNK1 0.0235 41 H2 0.1253 1.9908 -0.0161 H 1 UNK1 0.0235 42 H3 -1.0948 -0.9469 1.5709 H 1 UNK1 0.0235 43 H4 0.0843 -2.0627 0.9244 H 1 UNK1 0.0235 44 H5 -1.3750 -1.7171 0.0277 H 1 UNK1 0.0235 45 H6 0.7797 -1.2569 -2.0503 H 1 UNK1 0.0357 46 H7 1.3206 1.4814 -2.2683 H 1 UNK1 0.0577 47 H8 0.2084 1.0734 -4.3162 H 1 UNK1 0.0686 48 H9 -2.6384 -2.3800 -3.9575 H 1 UNK1 0.0920 49 H10 2.3695 -0.6858 0.4821 H 1 UNK1 0.0425 50 H11 3.3281 3.3347 0.6761 H 1 UNK1 0.0948 51 H12 5.4428 0.7984 2.2905 H 1 UNK1 0.0622 52 H13 6.5102 1.1065 4.4328 H 1 UNK1 0.0619 53 H14 6.4079 3.2503 5.5370 H 1 UNK1 0.0654 54 H15 4.1777 4.7834 2.3368 H 1 UNK1 0.0658 55 H16 2.6634 5.7599 4.3612 H 1 UNK1 0.0654 56 H17 1.6127 7.5875 3.1864 H 1 UNK1 0.0619 57 H18 2.9669 9.2844 2.1322 H 1 UNK1 0.0618 58 H19 5.3741 9.1558 2.2465 H 1 UNK1 0.0619 59 H20 6.4323 7.3431 3.4378 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 19 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 19 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 11 13 1 16 11 14 1 17 15 16 1 18 15 17 1 19 15 18 1 20 19 20 1 21 20 21 2 22 20 22 1 23 22 23 1 24 23 24 1 25 23 26 1 26 24 25 3 27 26 31 ar 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 30 32 1 34 32 33 1 35 33 38 ar 36 33 34 ar 37 34 35 ar 38 35 36 ar 39 36 37 ar 40 37 38 ar 41 1 39 1 42 1 40 1 43 1 41 1 44 3 42 1 45 3 43 1 46 3 44 1 47 4 45 1 48 5 46 1 49 6 47 1 50 10 48 1 51 19 49 1 52 23 50 1 53 27 51 1 54 28 52 1 55 29 53 1 56 31 54 1 57 34 55 1 58 35 56 1 59 36 57 1 60 37 58 1 61 38 59 1 @MOLECULE FDBD02235 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5862 -3.7868 8.4406 C.2 1 UNK1 -0.1023 2 C1 4.5451 -3.4054 7.7429 C.2 1 UNK1 -0.0867 3 C2 4.7309 -2.8501 6.3543 C.3 1 UNK1 -0.0064 4 C3 3.8902 -3.6368 5.3820 C.2 1 UNK1 0.0013 5 C4 2.6760 -3.2742 4.9940 C.2 1 UNK1 -0.0255 6 C5 1.9600 -2.0332 5.4611 C.3 1 UNK1 -0.0397 7 C6 2.1111 -4.2769 4.0193 C.3 1 UNK1 0.1315 8 C7 3.1989 -5.3533 3.8574 C.3 1 UNK1 0.0512 9 C8 4.3223 -4.8813 4.7556 C.2 1 UNK1 0.1634 10 O 5.3851 -5.4403 4.9289 O.2 1 UNK1 -0.2922 11 O1 0.8965 -4.8669 4.5532 O.3 1 UNK1 -0.4562 12 C9 -0.0306 -5.2609 3.6661 C.2 1 UNK1 0.3119 13 O2 0.1662 -5.1176 2.4826 O.2 1 UNK1 -0.2505 14 C10 -1.3169 -5.8821 4.1462 C.3 1 UNK1 0.0688 15 C11 -1.7745 -7.1740 3.4662 C.3 1 UNK1 -0.0033 16 C12 -0.9044 -7.7280 2.3676 C.2 1 UNK1 -0.0809 17 C13 -1.3281 -8.7311 1.6393 C.2 1 UNK1 -0.0793 18 C14 -2.6857 -9.3311 1.9002 C.3 1 UNK1 -0.0440 19 C15 -0.4580 -9.2851 0.5407 C.3 1 UNK1 -0.0440 20 C16 -1.2227 -7.2143 4.8927 C.3 1 UNK1 -0.0144 21 C17 0.1704 -7.8140 5.0945 C.3 1 UNK1 -0.0585 22 C18 -2.2179 -7.4597 6.0285 C.3 1 UNK1 -0.0585 23 H 5.4589 -4.1671 9.3915 H 1 UNK1 0.0532 24 H1 6.5336 -3.7070 8.0393 H 1 UNK1 0.0532 25 H2 3.5977 -3.4852 8.1442 H 1 UNK1 0.0570 26 H3 5.7614 -2.9237 6.0757 H 1 UNK1 0.0356 27 H4 4.4293 -1.8236 6.3374 H 1 UNK1 0.0356 28 H5 2.5828 -1.4994 6.1482 H 1 UNK1 0.0276 29 H6 1.0477 -2.3094 5.9472 H 1 UNK1 0.0276 30 H7 1.7412 -1.4096 4.6196 H 1 UNK1 0.0276 31 H8 1.8589 -3.8230 3.0838 H 1 UNK1 0.0786 32 H9 3.5255 -5.4132 2.8402 H 1 UNK1 0.0385 33 H10 2.8503 -6.3314 4.1155 H 1 UNK1 0.0385 34 H11 -1.7662 -4.9319 4.3468 H 1 UNK1 0.0425 35 H12 -2.6767 -7.5025 2.9938 H 1 UNK1 0.0356 36 H13 0.0253 -7.3172 2.1890 H 1 UNK1 0.0575 37 H14 -3.1549 -8.8130 2.7103 H 1 UNK1 0.0274 38 H15 -2.5760 -10.3648 2.1537 H 1 UNK1 0.0274 39 H16 -3.2900 -9.2415 1.0218 H 1 UNK1 0.0274 40 H17 0.4610 -8.7383 0.5036 H 1 UNK1 0.0274 41 H18 -0.9656 -9.1935 -0.3968 H 1 UNK1 0.0274 42 H19 -0.2516 -10.3168 0.7352 H 1 UNK1 0.0274 43 H20 0.7832 -7.5853 4.2477 H 1 UNK1 0.0235 44 H21 0.0898 -8.8757 5.2001 H 1 UNK1 0.0235 45 H22 0.6124 -7.4004 5.9768 H 1 UNK1 0.0235 46 H23 -3.1542 -7.0012 5.7876 H 1 UNK1 0.0235 47 H24 -1.8365 -7.0371 6.9345 H 1 UNK1 0.0235 48 H25 -2.3591 -8.5124 6.1578 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @MOLECULE FDBD02236 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5040 -7.1701 -3.2828 C.2 1 UNK1 -0.1023 2 C1 2.5142 -7.3085 -1.9801 C.2 1 UNK1 -0.0867 3 C2 3.4701 -6.4976 -1.1437 C.3 1 UNK1 -0.0064 4 C3 2.6997 -5.7380 -0.0946 C.2 1 UNK1 0.0013 5 C4 2.5187 -6.1692 1.1454 C.2 1 UNK1 -0.0255 6 C5 3.0507 -7.4704 1.6885 C.3 1 UNK1 -0.0397 7 C6 1.7063 -5.1755 1.9374 C.3 1 UNK1 0.1315 8 C7 1.4013 -4.0230 0.9643 C.3 1 UNK1 0.0512 9 C8 2.0731 -4.4412 -0.3261 C.2 1 UNK1 0.1634 10 O 2.0821 -3.8156 -1.3656 O.2 1 UNK1 -0.2922 11 O1 0.4712 -5.7872 2.3941 O.3 1 UNK1 -0.4562 12 C9 -0.0440 -5.3325 3.5472 C.2 1 UNK1 0.3119 13 O2 0.5184 -4.4525 4.1547 O.2 1 UNK1 -0.2505 14 C10 -1.3240 -5.9195 4.0839 C.3 1 UNK1 0.0688 15 C11 -1.5336 -5.8906 5.5992 C.3 1 UNK1 -0.0033 16 C12 -2.9386 -5.6841 6.1035 C.2 1 UNK1 -0.0809 17 C13 -3.1534 -5.4824 7.3800 C.2 1 UNK1 -0.0793 18 C14 -1.9954 -5.4568 8.3441 C.3 1 UNK1 -0.0440 19 C15 -4.5584 -5.2759 7.8842 C.3 1 UNK1 -0.0440 20 C16 -1.2225 -7.2133 4.8944 C.3 1 UNK1 -0.0144 21 C17 -2.3618 -8.2250 4.7559 C.3 1 UNK1 -0.0585 22 C18 0.1708 -7.8118 5.0983 C.3 1 UNK1 -0.0585 23 H 1.8494 -7.7254 -3.8556 H 1 UNK1 0.0532 24 H1 3.1506 -6.5057 -3.7362 H 1 UNK1 0.0532 25 H2 1.8676 -7.9729 -1.5267 H 1 UNK1 0.0570 26 H3 3.9951 -5.8073 -1.7704 H 1 UNK1 0.0356 27 H4 4.1708 -7.1515 -0.6680 H 1 UNK1 0.0356 28 H5 3.5909 -7.9832 0.9203 H 1 UNK1 0.0276 29 H6 2.2350 -8.0794 2.0182 H 1 UNK1 0.0276 30 H7 3.7039 -7.2725 2.5126 H 1 UNK1 0.0276 31 H8 2.2315 -4.8345 2.8051 H 1 UNK1 0.0786 32 H9 1.8113 -3.1028 1.3250 H 1 UNK1 0.0385 33 H10 0.3516 -3.8538 0.8445 H 1 UNK1 0.0385 34 H11 -1.8919 -5.6007 3.2350 H 1 UNK1 0.0425 35 H12 -1.1018 -5.3466 6.4132 H 1 UNK1 0.0356 36 H13 -3.7316 -5.7016 5.4433 H 1 UNK1 0.0575 37 H14 -1.0828 -5.6203 7.8099 H 1 UNK1 0.0274 38 H15 -2.1233 -6.2271 9.0757 H 1 UNK1 0.0274 39 H16 -1.9579 -4.5049 8.8313 H 1 UNK1 0.0274 40 H17 -5.2430 -5.3266 7.0634 H 1 UNK1 0.0274 41 H18 -4.6322 -4.3161 8.3514 H 1 UNK1 0.0274 42 H19 -4.7976 -6.0383 8.5958 H 1 UNK1 0.0274 43 H20 -3.2864 -7.7043 4.6183 H 1 UNK1 0.0235 44 H21 -2.4175 -8.8228 5.6416 H 1 UNK1 0.0235 45 H22 -2.1783 -8.8554 3.9110 H 1 UNK1 0.0235 46 H23 0.8889 -7.0231 5.1828 H 1 UNK1 0.0235 47 H24 0.4186 -8.4317 4.2621 H 1 UNK1 0.0235 48 H25 0.1793 -8.3992 5.9926 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @MOLECULE FDBD02237 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5226 1.3010 -6.7749 C.2 1 UNK1 -0.1023 2 C1 -1.1263 0.5431 -5.8932 C.2 1 UNK1 -0.0867 3 C2 -1.9517 -0.6324 -6.3493 C.3 1 UNK1 -0.0064 4 C3 -1.4619 -1.8844 -5.6684 C.2 1 UNK1 0.0013 5 C4 -1.9941 -2.3786 -4.5598 C.2 1 UNK1 -0.0255 6 C5 -3.1576 -1.7698 -3.8204 C.3 1 UNK1 -0.0397 7 C6 -1.2730 -3.6355 -4.1419 C.3 1 UNK1 0.1315 8 C7 -0.1746 -3.8517 -5.1979 C.3 1 UNK1 0.0512 9 C8 -0.3518 -2.6945 -6.1576 C.2 1 UNK1 0.1634 10 O 0.3133 -2.4762 -7.1486 O.2 1 UNK1 -0.2922 11 O1 -2.1904 -4.7609 -4.1316 O.3 1 UNK1 -0.4562 12 C9 -1.9396 -5.7435 -3.2522 C.2 1 UNK1 0.3119 13 O2 -0.9850 -5.6659 -2.5156 O.2 1 UNK1 -0.2505 14 C10 -2.8485 -6.9436 -3.1838 C.3 1 UNK1 0.0688 15 C11 -2.2384 -8.2662 -2.7154 C.3 1 UNK1 -0.0033 16 C12 -3.1096 -9.1827 -1.8956 C.2 1 UNK1 -0.0809 17 C13 -2.5921 -10.2436 -1.3276 C.2 1 UNK1 -0.0793 18 C14 -1.1255 -10.5476 -1.4939 C.3 1 UNK1 -0.0440 19 C15 -3.4633 -11.1601 -0.5078 C.3 1 UNK1 -0.0440 20 C16 -2.6060 -8.0717 -4.1885 C.3 1 UNK1 -0.0144 21 C17 -3.8298 -8.8230 -4.7164 C.3 1 UNK1 -0.0585 22 C18 -1.4589 -7.8954 -5.1855 C.3 1 UNK1 -0.0585 23 H 0.0426 2.1060 -6.4626 H 1 UNK1 0.0532 24 H1 -0.6123 1.0930 -7.7817 H 1 UNK1 0.0532 25 H2 -1.0366 0.7510 -4.8863 H 1 UNK1 0.0570 26 H3 -1.8590 -0.7434 -7.4095 H 1 UNK1 0.0356 27 H4 -2.9782 -0.4671 -6.0964 H 1 UNK1 0.0356 28 H5 -3.4798 -0.8852 -4.3289 H 1 UNK1 0.0276 29 H6 -2.8558 -1.5191 -2.8249 H 1 UNK1 0.0276 30 H7 -3.9633 -2.4729 -3.7824 H 1 UNK1 0.0276 31 H8 -0.8647 -3.5509 -3.1565 H 1 UNK1 0.0786 32 H9 -0.3100 -4.7864 -5.7009 H 1 UNK1 0.0385 33 H10 0.8056 -3.8839 -4.7701 H 1 UNK1 0.0385 34 H11 -3.6949 -6.3561 -2.8950 H 1 UNK1 0.0425 35 H12 -1.3509 -8.5457 -2.1871 H 1 UNK1 0.0356 36 H13 -4.1139 -8.9745 -1.7817 H 1 UNK1 0.0575 37 H14 -0.6718 -9.7937 -2.1027 H 1 UNK1 0.0274 38 H15 -1.0101 -11.5022 -1.9633 H 1 UNK1 0.0274 39 H16 -0.6533 -10.5628 -0.5339 H 1 UNK1 0.0274 40 H17 -4.4664 -10.7878 -0.5020 H 1 UNK1 0.0274 41 H18 -3.0926 -11.2019 0.4951 H 1 UNK1 0.0274 42 H19 -3.4494 -12.1413 -0.9343 H 1 UNK1 0.0274 43 H20 -4.5676 -8.8901 -3.9443 H 1 UNK1 0.0235 44 H21 -3.5405 -9.8075 -5.0198 H 1 UNK1 0.0235 45 H22 -4.2372 -8.2969 -5.5543 H 1 UNK1 0.0235 46 H23 -0.6588 -7.3608 -4.7177 H 1 UNK1 0.0235 47 H24 -1.8062 -7.3458 -6.0353 H 1 UNK1 0.0235 48 H25 -1.1095 -8.8563 -5.5008 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @MOLECULE FDBD02238 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3782 -0.4193 0.6711 C.3 1 UNK1 -0.0440 2 C1 1.0550 -1.7315 0.3691 C.2 1 UNK1 -0.0793 3 C2 2.3035 -1.7485 -0.0272 C.2 1 UNK1 -0.0809 4 C3 3.0245 -0.4541 -0.3021 C.3 1 UNK1 -0.0033 5 C4 4.5031 -0.5370 -0.6867 C.3 1 UNK1 0.0688 6 C5 5.1269 -1.9068 -0.7617 C.2 1 UNK1 0.3116 7 O 5.4887 -2.3484 -1.8265 O.2 1 UNK1 -0.2505 8 O1 5.2805 -2.6362 0.3546 O.3 1 UNK1 -0.4596 9 C6 5.8888 -3.9464 0.2073 C.3 1 UNK1 0.1190 10 C7 5.9786 -4.6130 1.5559 C.ar 1 UNK1 0.0117 11 C8 5.5072 -3.9612 2.6806 C.ar 1 UNK1 -0.0084 12 C9 5.5881 -4.5718 3.9210 C.ar 1 UNK1 0.1667 13 C10 6.1453 -5.8437 4.0327 C.ar 1 UNK1 0.1676 14 C11 6.6157 -6.4916 2.9025 C.ar 1 UNK1 0.0026 15 C12 6.5270 -5.8780 1.6654 C.ar 1 UNK1 0.0510 16 Cl 7.1169 -6.6922 0.2501 Cl 1 UNK1 -0.0830 17 O2 6.1104 -6.2216 5.3439 O.3 1 UNK1 -0.4526 18 C13 5.9019 -5.0071 6.0887 C.3 1 UNK1 0.2332 19 O3 5.2043 -4.1534 5.1626 O.3 1 UNK1 -0.4526 20 C14 3.4566 -0.1785 -1.7437 C.3 1 UNK1 -0.0144 21 C15 3.1235 -1.2381 -2.7959 C.3 1 UNK1 -0.0585 22 C16 3.4114 1.2715 -2.2298 C.3 1 UNK1 -0.0585 23 C17 0.2955 -3.0240 0.5229 C.3 1 UNK1 -0.0440 24 H 1.0667 0.3832 0.5070 H 1 UNK1 0.0274 25 H1 0.0567 -0.4104 1.6916 H 1 UNK1 0.0274 26 H2 -0.4693 -0.2991 0.0291 H 1 UNK1 0.0274 27 H3 2.7933 -2.6484 -0.1511 H 1 UNK1 0.0575 28 H4 2.4628 0.0804 0.4352 H 1 UNK1 0.0356 29 H5 5.4047 -0.0846 -0.3299 H 1 UNK1 0.0425 30 H6 6.8709 -3.8395 -0.2038 H 1 UNK1 0.0749 31 H7 5.2912 -4.5455 -0.4476 H 1 UNK1 0.0749 32 H8 5.0948 -3.0190 2.5956 H 1 UNK1 0.0660 33 H9 7.0325 -7.4323 2.9830 H 1 UNK1 0.0670 34 H10 6.8356 -4.5726 6.3789 H 1 UNK1 0.1166 35 H11 5.3579 -5.1659 6.9963 H 1 UNK1 0.1166 36 H12 3.1839 -2.2108 -2.3541 H 1 UNK1 0.0235 37 H13 3.8211 -1.1696 -3.6043 H 1 UNK1 0.0235 38 H14 2.1325 -1.0750 -3.1651 H 1 UNK1 0.0235 39 H15 3.6586 1.9267 -1.4208 H 1 UNK1 0.0235 40 H16 2.4277 1.4982 -2.5846 H 1 UNK1 0.0235 41 H17 4.1163 1.4036 -3.0239 H 1 UNK1 0.0235 42 H18 -0.7009 -2.8152 0.8523 H 1 UNK1 0.0274 43 H19 0.7872 -3.6430 1.2441 H 1 UNK1 0.0274 44 H20 0.2610 -3.5316 -0.4184 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 23 1 4 3 4 1 5 4 20 1 6 4 5 1 7 5 6 1 8 5 20 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 19 1 17 12 13 ar 18 13 14 ar 19 13 17 1 20 14 15 ar 21 15 16 1 22 17 18 1 23 18 19 1 24 20 21 1 25 20 22 1 26 1 24 1 27 1 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 14 33 1 36 18 34 1 37 18 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @MOLECULE FDBD02239 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6941 0.4721 0.4200 C.3 1 UNK1 -0.0388 2 C1 0.6526 -1.0197 0.2110 C.ar 1 UNK1 -0.0364 3 C2 0.5376 -1.5364 -1.0639 C.ar 1 UNK1 -0.0068 4 C3 0.4994 -2.9053 -1.2571 C.ar 1 UNK1 -0.0551 5 C4 0.5767 -3.7642 -0.1753 C.ar 1 UNK1 -0.0608 6 C5 0.6923 -3.2585 1.1035 C.ar 1 UNK1 -0.0538 7 C6 0.7361 -1.8801 1.3036 C.ar 1 UNK1 -0.0146 8 C7 0.8604 -1.3305 2.6764 C.ar 1 UNK1 -0.0176 9 C8 1.8256 -0.3660 2.9587 C.ar 1 UNK1 -0.0540 10 C9 1.9365 0.1421 4.2371 C.ar 1 UNK1 -0.0612 11 C10 1.0917 -0.3044 5.2372 C.ar 1 UNK1 -0.0617 12 C11 0.1320 -1.2619 4.9627 C.ar 1 UNK1 -0.0612 13 C12 0.0085 -1.7727 3.6864 C.ar 1 UNK1 -0.0540 14 C13 0.4529 -0.6072 -2.2472 C.3 1 UNK1 0.1178 15 O 0.3384 -1.3862 -3.4672 O.3 1 UNK1 -0.4596 16 C14 0.2524 -0.7041 -4.6200 C.2 1 UNK1 0.3116 17 O1 0.2722 0.5039 -4.6101 O.2 1 UNK1 -0.2505 18 C15 0.1312 -1.4450 -5.9267 C.3 1 UNK1 0.0689 19 C16 -0.9692 -0.9996 -6.8919 C.3 1 UNK1 -0.0019 20 C17 -1.8485 0.1468 -6.4634 C.2 1 UNK1 -0.0567 21 C18 -2.6928 0.6793 -7.3142 C.2 1 UNK1 0.1170 22 C19 -3.5721 1.8257 -6.8857 C.3 1 UNK1 0.4275 23 F -3.3081 2.1415 -5.5486 F 1 UNK1 -0.1651 24 F1 -3.3091 2.9407 -7.6888 F 1 UNK1 -0.1651 25 F2 -4.9154 1.4594 -7.0220 F 1 UNK1 -0.1651 26 Cl -2.7974 0.0635 -8.9340 Cl 1 UNK1 -0.0794 27 C20 -1.1072 -2.3202 -6.1303 C.3 1 UNK1 -0.0144 28 C21 -0.9338 -3.6158 -6.9255 C.3 1 UNK1 -0.0585 29 C22 -2.1279 -2.3759 -4.9919 C.3 1 UNK1 -0.0585 30 H 0.7849 0.6835 1.4650 H 1 UNK1 0.0278 31 H1 -0.2071 0.9101 0.0446 H 1 UNK1 0.0278 32 H2 1.5339 0.8820 -0.1011 H 1 UNK1 0.0278 33 H3 0.4129 -3.2875 -2.2118 H 1 UNK1 0.0621 34 H4 0.5479 -4.7849 -0.3249 H 1 UNK1 0.0618 35 H5 0.7462 -3.8999 1.9101 H 1 UNK1 0.0624 36 H6 2.4564 -0.0322 2.2132 H 1 UNK1 0.0624 37 H7 2.6510 0.8565 4.4472 H 1 UNK1 0.0618 38 H8 1.1778 0.0783 6.1917 H 1 UNK1 0.0618 39 H9 -0.4928 -1.5950 5.7135 H 1 UNK1 0.0618 40 H10 -0.7135 -2.4808 3.4806 H 1 UNK1 0.0624 41 H11 1.3355 -0.0039 -2.2908 H 1 UNK1 0.0749 42 H12 -0.4055 0.0233 -2.1448 H 1 UNK1 0.0749 43 H13 1.1874 -1.5987 -6.0019 H 1 UNK1 0.0425 44 H14 -1.0024 -0.7129 -7.9222 H 1 UNK1 0.0357 45 H15 -1.7863 0.5129 -5.5005 H 1 UNK1 0.0589 46 H16 -0.2020 -3.4685 -7.6921 H 1 UNK1 0.0235 47 H17 -1.8675 -3.8883 -7.3713 H 1 UNK1 0.0235 48 H18 -0.6106 -4.3966 -6.2692 H 1 UNK1 0.0235 49 H19 -2.1707 -1.4244 -4.5043 H 1 UNK1 0.0235 50 H20 -1.8349 -3.1252 -4.2865 H 1 UNK1 0.0235 51 H21 -3.0919 -2.6170 -5.3887 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 18 27 1 21 18 19 1 22 19 20 1 23 19 27 1 24 20 21 2 25 21 22 1 26 21 26 1 27 22 23 1 28 22 24 1 29 22 25 1 30 27 28 1 31 27 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 4 33 1 36 5 34 1 37 6 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 28 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 @MOLECULE FDBD02240 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6941 0.4721 0.4200 C.3 1 UNK1 -0.0388 2 C1 0.6526 -1.0197 0.2110 C.ar 1 UNK1 -0.0364 3 C2 0.5376 -1.5364 -1.0639 C.ar 1 UNK1 -0.0068 4 C3 0.4994 -2.9053 -1.2571 C.ar 1 UNK1 -0.0551 5 C4 0.5767 -3.7642 -0.1753 C.ar 1 UNK1 -0.0608 6 C5 0.6923 -3.2585 1.1035 C.ar 1 UNK1 -0.0538 7 C6 0.7361 -1.8801 1.3036 C.ar 1 UNK1 -0.0146 8 C7 0.8604 -1.3305 2.6764 C.ar 1 UNK1 -0.0176 9 C8 1.8256 -0.3660 2.9587 C.ar 1 UNK1 -0.0540 10 C9 1.9365 0.1421 4.2371 C.ar 1 UNK1 -0.0612 11 C10 1.0917 -0.3044 5.2372 C.ar 1 UNK1 -0.0617 12 C11 0.1320 -1.2619 4.9627 C.ar 1 UNK1 -0.0612 13 C12 0.0085 -1.7727 3.6864 C.ar 1 UNK1 -0.0540 14 C13 0.4529 -0.6072 -2.2472 C.3 1 UNK1 0.1178 15 O 0.3384 -1.3862 -3.4672 O.3 1 UNK1 -0.4596 16 C14 0.2524 -0.7041 -4.6200 C.2 1 UNK1 0.3116 17 O1 0.2722 0.5039 -4.6101 O.2 1 UNK1 -0.2505 18 C15 0.1312 -1.4450 -5.9267 C.3 1 UNK1 0.0689 19 C16 -0.9692 -0.9996 -6.8919 C.3 1 UNK1 -0.0019 20 C17 -1.8485 0.1468 -6.4634 C.2 1 UNK1 -0.0567 21 C18 -2.6928 0.6793 -7.3142 C.2 1 UNK1 0.1170 22 C19 -3.5721 1.8257 -6.8857 C.3 1 UNK1 0.4275 23 F -3.3081 2.1415 -5.5486 F 1 UNK1 -0.1651 24 F1 -3.3091 2.9407 -7.6888 F 1 UNK1 -0.1651 25 F2 -4.9154 1.4594 -7.0220 F 1 UNK1 -0.1651 26 Cl -2.7974 0.0635 -8.9340 Cl 1 UNK1 -0.0794 27 C20 -1.1072 -2.3202 -6.1303 C.3 1 UNK1 -0.0144 28 C21 -0.9338 -3.6158 -6.9255 C.3 1 UNK1 -0.0585 29 C22 -2.1279 -2.3759 -4.9919 C.3 1 UNK1 -0.0585 30 H 0.7849 0.6835 1.4650 H 1 UNK1 0.0278 31 H1 -0.2071 0.9101 0.0446 H 1 UNK1 0.0278 32 H2 1.5339 0.8820 -0.1011 H 1 UNK1 0.0278 33 H3 0.4129 -3.2875 -2.2118 H 1 UNK1 0.0621 34 H4 0.5479 -4.7849 -0.3249 H 1 UNK1 0.0618 35 H5 0.7462 -3.8999 1.9101 H 1 UNK1 0.0624 36 H6 2.4564 -0.0322 2.2132 H 1 UNK1 0.0624 37 H7 2.6510 0.8565 4.4472 H 1 UNK1 0.0618 38 H8 1.1778 0.0783 6.1917 H 1 UNK1 0.0618 39 H9 -0.4928 -1.5950 5.7135 H 1 UNK1 0.0618 40 H10 -0.7135 -2.4808 3.4806 H 1 UNK1 0.0624 41 H11 1.3355 -0.0039 -2.2908 H 1 UNK1 0.0749 42 H12 -0.4055 0.0233 -2.1448 H 1 UNK1 0.0749 43 H13 1.1874 -1.5987 -6.0019 H 1 UNK1 0.0425 44 H14 -1.0024 -0.7129 -7.9222 H 1 UNK1 0.0357 45 H15 -1.7863 0.5129 -5.5005 H 1 UNK1 0.0589 46 H16 -0.2020 -3.4685 -7.6921 H 1 UNK1 0.0235 47 H17 -1.8675 -3.8883 -7.3713 H 1 UNK1 0.0235 48 H18 -0.6106 -4.3966 -6.2692 H 1 UNK1 0.0235 49 H19 -2.1707 -1.4244 -4.5043 H 1 UNK1 0.0235 50 H20 -1.8349 -3.1252 -4.2865 H 1 UNK1 0.0235 51 H21 -3.0919 -2.6170 -5.3887 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 18 27 1 21 18 19 1 22 19 20 1 23 19 27 1 24 20 21 2 25 21 22 1 26 21 26 1 27 22 23 1 28 22 24 1 29 22 25 1 30 27 28 1 31 27 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 4 33 1 36 5 34 1 37 6 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 28 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 @MOLECULE FDBD02241 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0131 1.5093 -0.3337 C.3 1 UNK1 -0.0585 2 C1 0.0186 -0.0127 -0.1769 C.3 1 UNK1 -0.0144 3 C2 -1.2105 -0.6095 0.5115 C.3 1 UNK1 -0.0585 4 C3 0.6761 -0.8349 -1.2871 C.3 1 UNK1 -0.0033 5 C4 0.0630 -2.1708 -1.6197 C.2 1 UNK1 -0.0803 6 C5 -0.3896 -2.4013 -2.8272 C.2 1 UNK1 -0.0731 7 C6 -0.3640 -1.4343 -3.9976 C.3 1 UNK1 -0.0317 8 C7 -0.4198 -2.3431 -5.2506 C.3 1 UNK1 -0.0491 9 C8 -1.3872 -3.4675 -4.8012 C.3 1 UNK1 -0.0491 10 C9 -1.0294 -3.6840 -3.3161 C.3 1 UNK1 -0.0317 11 C10 1.3667 -0.6925 0.0707 C.3 1 UNK1 0.0688 12 C11 2.5879 0.1878 0.1413 C.2 1 UNK1 0.3116 13 O 2.9588 0.7862 -0.8407 O.2 1 UNK1 -0.2505 14 O1 3.2634 0.3071 1.2950 O.3 1 UNK1 -0.4595 15 C12 4.4298 1.1720 1.2896 C.3 1 UNK1 0.1204 16 C13 5.0543 1.1817 2.6610 C.ar 1 UNK1 0.0277 17 C14 4.7467 2.0657 3.7207 C.ar 1 UNK1 -0.0140 18 C15 5.5336 1.7219 4.7560 C.ar 1 UNK1 0.1095 19 C16 5.5545 2.3895 6.1069 C.3 1 UNK1 0.0307 20 C17 4.5629 1.7122 7.0173 C.ar 1 UNK1 -0.0401 21 C18 3.2552 2.1576 7.0685 C.ar 1 UNK1 -0.0582 22 C19 2.3456 1.5363 7.9036 C.ar 1 UNK1 -0.0615 23 C20 2.7435 0.4693 8.6873 C.ar 1 UNK1 -0.0617 24 C21 4.0509 0.0234 8.6355 C.ar 1 UNK1 -0.0615 25 C22 4.9595 0.6419 7.7971 C.ar 1 UNK1 -0.0582 26 O2 6.2972 0.6824 4.3817 O.2 1 UNK1 -0.4671 27 C23 6.0072 0.3473 3.1139 C.ar 1 UNK1 0.0985 28 H -0.4750 1.9529 0.5088 H 1 UNK1 0.0235 29 H1 -0.5099 1.7737 -1.2289 H 1 UNK1 0.0235 30 H2 1.0204 1.8656 -0.3907 H 1 UNK1 0.0235 31 H3 -1.5636 0.0677 1.2609 H 1 UNK1 0.0235 32 H4 -0.9467 -1.5406 0.9680 H 1 UNK1 0.0235 33 H5 -1.9808 -0.7730 -0.2129 H 1 UNK1 0.0235 34 H6 0.9570 -0.6482 -2.3025 H 1 UNK1 0.0356 35 H7 -0.0003 -2.9040 -0.8962 H 1 UNK1 0.0575 36 H8 0.5354 -0.8548 -3.9901 H 1 UNK1 0.0310 37 H9 -1.1726 -0.7343 -3.9656 H 1 UNK1 0.0310 38 H10 0.5469 -2.7357 -5.4878 H 1 UNK1 0.0268 39 H11 -0.7379 -1.8330 -6.1357 H 1 UNK1 0.0268 40 H12 -1.2238 -4.3606 -5.3674 H 1 UNK1 0.0268 41 H13 -2.4161 -3.2130 -4.9475 H 1 UNK1 0.0268 42 H14 -1.9137 -3.8929 -2.7511 H 1 UNK1 0.0310 43 H15 -0.3635 -4.5134 -3.1992 H 1 UNK1 0.0310 44 H16 1.7475 -1.3747 0.8018 H 1 UNK1 0.0425 45 H17 4.1355 2.1660 1.0247 H 1 UNK1 0.0750 46 H18 5.1401 0.8084 0.5768 H 1 UNK1 0.0750 47 H19 4.0517 2.8284 3.7032 H 1 UNK1 0.0656 48 H20 5.2926 3.4213 5.9989 H 1 UNK1 0.0392 49 H21 6.5353 2.3126 6.5276 H 1 UNK1 0.0392 50 H22 2.9581 2.9540 6.4832 H 1 UNK1 0.0620 51 H23 1.3695 1.8690 7.9420 H 1 UNK1 0.0618 52 H24 2.0645 0.0057 9.3110 H 1 UNK1 0.0618 53 H25 4.3487 -0.7713 9.2227 H 1 UNK1 0.0618 54 H26 5.9338 0.3046 7.7534 H 1 UNK1 0.0620 55 H27 6.4417 -0.4202 2.5780 H 1 UNK1 0.1033 @BOND 1 1 2 1 2 2 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 11 1 7 5 6 2 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 15 16 1 18 16 27 ar 19 16 17 ar 20 17 18 ar 21 18 19 1 22 18 26 ar 23 19 20 1 24 20 25 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 24 25 ar 30 26 27 ar 31 1 28 1 32 1 29 1 33 1 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 15 45 1 49 15 46 1 50 17 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 27 55 1 @MOLECULE FDBD02242 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6249 2.4569 2.7393 C.3 1 UNK1 -0.0616 2 C1 -3.2805 1.0551 2.2320 C.3 1 UNK1 -0.0297 3 C2 -2.0603 0.5248 2.9875 C.3 1 UNK1 -0.0616 4 C3 -4.4701 0.1217 2.4654 C.3 1 UNK1 0.0838 5 C4 -5.6720 0.6440 1.7213 C.ar 1 UNK1 -0.0334 6 C5 -5.6269 0.7829 0.3466 C.ar 1 UNK1 -0.0564 7 C6 -6.7289 1.2619 -0.3364 C.ar 1 UNK1 -0.0431 8 C7 -7.8773 1.6024 0.3559 C.ar 1 UNK1 0.0410 9 C8 -7.9218 1.4633 1.7317 C.ar 1 UNK1 -0.0431 10 C9 -6.8211 0.9788 2.4130 C.ar 1 UNK1 -0.0564 11 Cl -9.2616 2.2047 -0.5012 Cl 1 UNK1 -0.0835 12 C10 -4.1310 -1.2590 1.9657 C.2 1 UNK1 0.3164 13 O -4.7968 -1.7667 1.0947 O.2 1 UNK1 -0.2501 14 O1 -3.0891 -1.9247 2.4883 O.3 1 UNK1 -0.4410 15 C11 -2.8209 -3.2498 1.9587 C.3 1 UNK1 0.2129 16 C12 -1.8952 -3.1448 0.8191 C.1 1 UNK1 0.1123 17 N -1.1808 -3.0637 -0.0604 N.1 1 UNK1 -0.1923 18 C13 -2.1995 -4.1040 3.0336 C.ar 1 UNK1 0.0103 19 C14 -1.3432 -3.5356 3.9588 C.ar 1 UNK1 -0.0538 20 C15 -0.7717 -4.3162 4.9464 C.ar 1 UNK1 -0.0579 21 C16 -1.0547 -5.6670 5.0111 C.ar 1 UNK1 -0.0193 22 C17 -1.9134 -6.2397 4.0841 C.ar 1 UNK1 0.1288 23 C18 -2.4902 -5.4527 3.0972 C.ar 1 UNK1 -0.0116 24 O2 -2.1933 -7.5680 4.1455 O.3 1 UNK1 -0.4560 25 C19 -2.9521 -8.1066 3.1550 C.ar 1 UNK1 0.1285 26 C20 -2.3484 -8.5968 2.0059 C.ar 1 UNK1 -0.0183 27 C21 -3.1215 -9.1438 1.0003 C.ar 1 UNK1 -0.0443 28 C22 -4.4968 -9.2026 1.1381 C.ar 1 UNK1 0.0181 29 C23 -5.1009 -8.7145 2.2831 C.ar 1 UNK1 -0.0443 30 C24 -4.3311 -8.1723 3.2938 C.ar 1 UNK1 -0.0183 31 Br -5.5527 -9.9509 -0.2407 Br 1 UNK1 -0.0503 32 H -2.7929 3.1097 2.5761 H 1 UNK1 0.0233 33 H1 -3.8444 2.4136 3.7857 H 1 UNK1 0.0233 34 H2 -4.4783 2.8277 2.2109 H 1 UNK1 0.0233 35 H3 -3.0610 1.0984 1.1856 H 1 UNK1 0.0306 36 H4 -2.2798 0.4815 4.0339 H 1 UNK1 0.0233 37 H5 -1.2283 1.1776 2.8243 H 1 UNK1 0.0233 38 H6 -1.8194 -0.4555 2.6327 H 1 UNK1 0.0233 39 H7 -4.6895 0.0784 3.5118 H 1 UNK1 0.0465 40 H8 -4.7702 0.5289 -0.1698 H 1 UNK1 0.0621 41 H9 -6.6951 1.3655 -1.3626 H 1 UNK1 0.0632 42 H10 -8.7766 1.7212 2.2491 H 1 UNK1 0.0632 43 H11 -6.8571 0.8670 3.4383 H 1 UNK1 0.0621 44 H12 -3.7374 -3.6962 1.6336 H 1 UNK1 0.0948 45 H13 -1.1304 -2.5269 3.9119 H 1 UNK1 0.0622 46 H14 -0.1332 -3.8896 5.6358 H 1 UNK1 0.0619 47 H15 -0.6277 -6.2494 5.7483 H 1 UNK1 0.0654 48 H16 -3.1357 -5.8748 2.4115 H 1 UNK1 0.0658 49 H17 -1.3225 -8.5528 1.9026 H 1 UNK1 0.0655 50 H18 -2.6728 -9.5089 0.1456 H 1 UNK1 0.0630 51 H19 -6.1273 -8.7555 2.3821 H 1 UNK1 0.0630 52 H20 -4.7813 -7.8164 4.1515 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 15 18 1 18 16 17 3 19 18 23 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 22 24 1 26 24 25 1 27 25 30 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 31 1 33 29 30 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 3 36 1 39 3 37 1 40 3 38 1 41 4 39 1 42 6 40 1 43 7 41 1 44 9 42 1 45 10 43 1 46 15 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 23 48 1 51 26 49 1 52 27 50 1 53 29 51 1 54 30 52 1 @MOLECULE FDBD02243 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6249 2.4569 2.7393 C.3 1 UNK1 -0.0616 2 C1 -3.2805 1.0551 2.2320 C.3 1 UNK1 -0.0297 3 C2 -2.0603 0.5248 2.9875 C.3 1 UNK1 -0.0616 4 C3 -4.4701 0.1217 2.4654 C.3 1 UNK1 0.0838 5 C4 -5.6720 0.6440 1.7213 C.ar 1 UNK1 -0.0332 6 C5 -5.6259 0.7825 0.3464 C.ar 1 UNK1 -0.0543 7 C6 -6.7262 1.2615 -0.3380 C.ar 1 UNK1 -0.0195 8 C7 -7.8782 1.6033 0.3553 C.ar 1 UNK1 0.1269 9 C8 -7.9220 1.4630 1.7348 C.ar 1 UNK1 -0.0195 10 C9 -6.8209 0.9786 2.4140 C.ar 1 UNK1 -0.0543 11 O -8.9617 2.0752 -0.3156 O.3 1 UNK1 -0.4342 12 C10 -10.1130 2.4070 0.4631 C.3 1 UNK1 0.3893 13 F -10.5589 1.2694 1.1444 F 1 UNK1 -0.1663 14 F1 -9.7798 3.4033 1.3870 F 1 UNK1 -0.1663 15 C11 -4.1310 -1.2590 1.9657 C.2 1 UNK1 0.3164 16 O1 -4.7968 -1.7667 1.0947 O.2 1 UNK1 -0.2501 17 O2 -3.0891 -1.9247 2.4883 O.3 1 UNK1 -0.4410 18 C12 -2.8209 -3.2498 1.9587 C.3 1 UNK1 0.2129 19 C13 -1.8952 -3.1448 0.8191 C.1 1 UNK1 0.1123 20 N -1.1808 -3.0637 -0.0604 N.1 1 UNK1 -0.1923 21 C14 -2.1995 -4.1040 3.0336 C.ar 1 UNK1 0.0103 22 C15 -1.3432 -3.5356 3.9588 C.ar 1 UNK1 -0.0538 23 C16 -0.7717 -4.3162 4.9464 C.ar 1 UNK1 -0.0579 24 C17 -1.0547 -5.6670 5.0111 C.ar 1 UNK1 -0.0193 25 C18 -1.9134 -6.2397 4.0841 C.ar 1 UNK1 0.1288 26 C19 -2.4902 -5.4527 3.0972 C.ar 1 UNK1 -0.0116 27 O3 -2.1933 -7.5680 4.1455 O.3 1 UNK1 -0.4560 28 C20 -2.9521 -8.1066 3.1550 C.ar 1 UNK1 0.1285 29 C21 -2.3484 -8.5968 2.0059 C.ar 1 UNK1 -0.0183 30 C22 -3.1215 -9.1438 1.0003 C.ar 1 UNK1 -0.0443 31 C23 -4.4968 -9.2026 1.1381 C.ar 1 UNK1 0.0181 32 C24 -5.1009 -8.7145 2.2831 C.ar 1 UNK1 -0.0443 33 C25 -4.3311 -8.1723 3.2938 C.ar 1 UNK1 -0.0183 34 Br -5.5527 -9.9509 -0.2407 Br 1 UNK1 -0.0503 35 H -2.7929 3.1097 2.5761 H 1 UNK1 0.0233 36 H1 -3.8444 2.4136 3.7857 H 1 UNK1 0.0233 37 H2 -4.4783 2.8277 2.2109 H 1 UNK1 0.0233 38 H3 -3.0610 1.0984 1.1856 H 1 UNK1 0.0306 39 H4 -2.2798 0.4815 4.0339 H 1 UNK1 0.0233 40 H5 -1.2283 1.1776 2.8243 H 1 UNK1 0.0233 41 H6 -1.8194 -0.4555 2.6327 H 1 UNK1 0.0233 42 H7 -4.6895 0.0784 3.5118 H 1 UNK1 0.0465 43 H8 -4.7688 0.5278 -0.1690 H 1 UNK1 0.0622 44 H9 -6.6912 1.3650 -1.3642 H 1 UNK1 0.0654 45 H10 -8.7765 1.7203 2.2532 H 1 UNK1 0.0654 46 H11 -6.8559 0.8664 3.4393 H 1 UNK1 0.0622 47 H12 -10.8890 2.7636 -0.1816 H 1 UNK1 0.1520 48 H13 -3.7374 -3.6962 1.6336 H 1 UNK1 0.0948 49 H14 -1.1304 -2.5269 3.9119 H 1 UNK1 0.0622 50 H15 -0.1332 -3.8896 5.6358 H 1 UNK1 0.0619 51 H16 -0.6277 -6.2494 5.7483 H 1 UNK1 0.0654 52 H17 -3.1357 -5.8748 2.4115 H 1 UNK1 0.0658 53 H18 -1.3225 -8.5528 1.9026 H 1 UNK1 0.0655 54 H19 -2.6728 -9.5089 0.1456 H 1 UNK1 0.0630 55 H20 -6.1273 -8.7555 2.3821 H 1 UNK1 0.0630 56 H21 -4.7813 -7.8164 4.1515 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 15 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 11 12 1 14 12 13 1 15 12 14 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 18 21 1 21 19 20 3 22 21 26 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 25 27 1 29 27 28 1 30 28 33 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 31 34 1 36 32 33 ar 37 1 35 1 38 1 36 1 39 1 37 1 40 2 38 1 41 3 39 1 42 3 40 1 43 3 41 1 44 4 42 1 45 6 43 1 46 7 44 1 47 9 45 1 48 10 46 1 49 12 47 1 50 18 48 1 51 22 49 1 52 23 50 1 53 24 51 1 54 26 52 1 55 29 53 1 56 30 54 1 57 32 55 1 58 33 56 1 @MOLECULE FDBD02244 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0144 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK1 -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK1 -0.0018 5 C4 2.5582 0.1909 -0.4099 C.2 1 UNK1 -0.0587 6 C5 3.2550 0.1173 -1.5198 C.2 1 UNK1 0.0569 7 Br 2.7446 -1.0953 -2.8780 Br 1 UNK1 -0.0427 8 Br1 4.7693 1.2240 -1.7605 Br 1 UNK1 -0.0427 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK1 0.0689 10 C7 1.3170 0.1595 2.2348 C.2 1 UNK1 0.3116 11 O 1.2473 1.3628 2.1506 O.2 1 UNK1 -0.2505 12 O1 1.9427 -0.4051 3.2796 O.3 1 UNK1 -0.4595 13 C8 2.5120 0.4913 4.2699 C.3 1 UNK1 0.1204 14 C9 3.1685 -0.3162 5.3599 C.ar 1 UNK1 0.0277 15 C10 2.5562 -0.7887 6.5435 C.ar 1 UNK1 -0.0140 16 C11 3.4993 -1.4593 7.2291 C.ar 1 UNK1 0.1095 17 C12 3.3046 -2.1415 8.5587 C.3 1 UNK1 0.0307 18 C13 2.8733 -3.5677 8.3332 C.ar 1 UNK1 -0.0401 19 C14 1.5295 -3.8759 8.2333 C.ar 1 UNK1 -0.0582 20 C15 1.1338 -5.1841 8.0264 C.ar 1 UNK1 -0.0615 21 C16 2.0821 -6.1842 7.9190 C.ar 1 UNK1 -0.0617 22 C17 3.4260 -5.8759 8.0180 C.ar 1 UNK1 -0.0615 23 C18 3.8218 -4.5670 8.2206 C.ar 1 UNK1 -0.0582 24 O2 4.6438 -1.4183 6.5276 O.2 1 UNK1 -0.4671 25 C19 4.4478 -0.7307 5.3907 C.ar 1 UNK1 0.0985 26 H -1.0194 1.8680 0.1730 H 1 UNK1 0.0235 27 H1 0.3352 1.8925 -0.9305 H 1 UNK1 0.0235 28 H2 0.6136 1.8868 0.7945 H 1 UNK1 0.0235 29 H3 -2.1048 -0.0924 -0.3591 H 1 UNK1 0.0235 30 H4 -1.3477 -1.6554 -0.1672 H 1 UNK1 0.0235 31 H5 -1.1313 -0.7559 -1.6495 H 1 UNK1 0.0235 32 H6 1.7202 -1.4375 -0.8901 H 1 UNK1 0.0357 33 H7 2.8368 0.8527 0.3313 H 1 UNK1 0.0591 34 H8 0.4270 -1.4701 1.8656 H 1 UNK1 0.0425 35 H9 1.7363 1.0957 4.6917 H 1 UNK1 0.0750 36 H10 3.2411 1.1208 3.8040 H 1 UNK1 0.0750 37 H11 1.5742 -0.6464 6.8270 H 1 UNK1 0.0656 38 H12 2.5521 -1.6254 9.1175 H 1 UNK1 0.0392 39 H13 4.2251 -2.1293 9.1040 H 1 UNK1 0.0392 40 H14 0.8216 -3.1292 8.3132 H 1 UNK1 0.0620 41 H15 0.1305 -5.4142 7.9521 H 1 UNK1 0.0618 42 H16 1.7868 -7.1610 7.7649 H 1 UNK1 0.0618 43 H17 4.1338 -6.6229 7.9407 H 1 UNK1 0.0618 44 H18 4.8253 -4.3359 8.2878 H 1 UNK1 0.0620 45 H19 5.1582 -0.5509 4.6640 H 1 UNK1 0.1033 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 25 ar 16 14 15 ar 17 15 16 ar 18 16 17 1 19 16 24 ar 20 17 18 1 21 18 23 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 24 25 ar 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 9 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 17 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 25 45 1 @MOLECULE FDBD02245 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1312 3.0736 0.0686 C.3 1 UNK1 -0.0440 2 C1 2.5530 4.1348 1.0520 C.2 1 UNK1 -0.0793 3 C2 2.6382 3.8491 2.3276 C.2 1 UNK1 -0.0809 4 C3 2.3144 2.4592 2.8117 C.3 1 UNK1 -0.0033 5 C4 2.6244 2.1301 4.2734 C.3 1 UNK1 0.0688 6 C5 3.2300 3.2208 5.1188 C.2 1 UNK1 0.3116 7 O 4.1508 2.9698 5.8598 O.2 1 UNK1 -0.2505 8 O1 2.7466 4.4710 5.0486 O.3 1 UNK1 -0.4602 9 C6 3.3786 5.4704 5.8912 C.3 1 UNK1 0.1120 10 C7 2.7079 6.8032 5.6792 C.2 1 UNK1 -0.0324 11 C8 2.3935 7.5505 6.7102 C.2 1 UNK1 0.0221 12 C9 1.7227 8.8832 6.4982 C.3 1 UNK1 0.0080 13 C10 0.2295 8.7188 6.6180 C.ar 1 UNK1 -0.0422 14 C11 -0.5244 8.4159 5.4996 C.ar 1 UNK1 -0.0582 15 C12 -1.8941 8.2651 5.6094 C.ar 1 UNK1 -0.0615 16 C13 -2.5098 8.4167 6.8378 C.ar 1 UNK1 -0.0617 17 C14 -1.7558 8.7187 7.9563 C.ar 1 UNK1 -0.0615 18 C15 -0.3856 8.8653 7.8472 C.ar 1 UNK1 -0.0582 19 Cl 2.7500 7.0044 8.3190 Cl 1 UNK1 -0.0881 20 C16 1.1740 2.3103 3.8208 C.3 1 UNK1 -0.0144 21 C17 0.4496 3.5840 4.2611 C.3 1 UNK1 -0.0585 22 C18 0.3035 1.0559 3.7230 C.3 1 UNK1 -0.0585 23 C19 2.8767 5.5248 0.5679 C.3 1 UNK1 -0.0440 24 H 1.9442 2.1582 0.5901 H 1 UNK1 0.0274 25 H1 2.9103 2.9225 -0.6491 H 1 UNK1 0.0274 26 H2 1.2396 3.3867 -0.4334 H 1 UNK1 0.0274 27 H3 2.9271 4.5758 3.0010 H 1 UNK1 0.0575 28 H4 2.5535 2.0145 1.8683 H 1 UNK1 0.0356 29 H5 3.1703 1.3597 4.7767 H 1 UNK1 0.0425 30 H6 4.4149 5.5481 5.6364 H 1 UNK1 0.0743 31 H7 3.2842 5.1829 6.9175 H 1 UNK1 0.0743 32 H8 2.4960 7.1279 4.7228 H 1 UNK1 0.0617 33 H9 1.9637 9.2528 5.5234 H 1 UNK1 0.0370 34 H10 2.0656 9.5766 7.2374 H 1 UNK1 0.0370 35 H11 -0.0647 8.3023 4.5827 H 1 UNK1 0.0620 36 H12 -2.4570 8.0394 4.7744 H 1 UNK1 0.0618 37 H13 -3.5324 8.3044 6.9198 H 1 UNK1 0.0618 38 H14 -2.2158 8.8347 8.8728 H 1 UNK1 0.0618 39 H15 0.1781 9.0841 8.6835 H 1 UNK1 0.0620 40 H16 1.1455 4.3960 4.2963 H 1 UNK1 0.0235 41 H17 0.0253 3.4355 5.2321 H 1 UNK1 0.0235 42 H18 -0.3286 3.8112 3.5628 H 1 UNK1 0.0235 43 H19 0.9046 0.2282 3.4092 H 1 UNK1 0.0235 44 H20 -0.4784 1.2190 3.0110 H 1 UNK1 0.0235 45 H21 -0.1245 0.8432 4.6803 H 1 UNK1 0.0235 46 H22 2.7525 5.5706 -0.4939 H 1 UNK1 0.0274 47 H23 3.8891 5.7633 0.8192 H 1 UNK1 0.0274 48 H24 2.2184 6.2274 1.0347 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 23 1 4 3 4 1 5 4 20 1 6 4 5 1 7 5 6 1 8 5 20 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 19 1 16 12 13 1 17 13 18 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 20 21 1 24 20 22 1 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 12 33 1 35 12 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @MOLECULE FDBD02246 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0564 1.4919 0.0355 C.3 1 UNK1 -0.0618 2 C1 -0.0199 -0.0374 0.0028 C.3 1 UNK1 -0.0372 3 C2 0.7032 -0.4962 -1.2372 C.2 1 UNK1 -0.0809 4 C3 1.7838 -1.2293 -1.1319 C.2 1 UNK1 -0.0245 5 C4 2.3813 -1.5001 0.2248 C.3 1 UNK1 -0.0394 6 C5 2.4293 -1.8018 -2.3675 C.3 1 UNK1 0.1838 7 C6 3.7638 -1.2063 -2.5446 C.1 1 UNK1 -0.0569 8 C7 4.8281 -0.7314 -2.6859 C.1 1 UNK1 -0.1152 9 O 2.5566 -3.2411 -2.2244 O.3 1 UNK1 -0.4436 10 C8 2.5093 -3.9719 -3.3493 C.2 1 UNK1 0.3128 11 O1 2.3662 -3.4270 -4.4181 O.2 1 UNK1 -0.2504 12 C9 2.6346 -5.4720 -3.2791 C.3 1 UNK1 0.0689 13 C10 1.3951 -6.3013 -3.6209 C.3 1 UNK1 -0.0011 14 C11 0.1423 -5.5554 -4.0020 C.2 1 UNK1 -0.0499 15 C12 -0.9915 -6.2035 -4.1399 C.2 1 UNK1 0.1029 16 Cl -1.0472 -7.9195 -3.8831 Cl 1 UNK1 -0.0708 17 Cl1 -2.4347 -5.3443 -4.5789 Cl 1 UNK1 -0.0708 18 C13 2.5730 -6.2485 -4.5960 C.3 1 UNK1 -0.0143 19 C14 2.3888 -5.4424 -5.8834 C.3 1 UNK1 -0.0585 20 C15 3.4444 -7.5000 -4.7197 C.3 1 UNK1 -0.0585 21 H -0.5698 1.8177 0.9159 H 1 UNK1 0.0233 22 H1 -0.5685 1.8551 -0.8310 H 1 UNK1 0.0233 23 H2 0.9436 1.8724 0.0444 H 1 UNK1 0.0233 24 H3 -1.0199 -0.4179 -0.0061 H 1 UNK1 0.0305 25 H4 0.4922 -0.4006 0.8693 H 1 UNK1 0.0305 26 H5 0.3471 -0.2329 -2.1693 H 1 UNK1 0.0573 27 H6 1.7928 -1.0170 0.9766 H 1 UNK1 0.0276 28 H7 3.3813 -1.1208 0.2563 H 1 UNK1 0.0276 29 H8 2.3940 -2.5548 0.4049 H 1 UNK1 0.0276 30 H9 1.8238 -1.5805 -3.2215 H 1 UNK1 0.0924 31 H10 5.7292 -0.3293 -2.8055 H 1 UNK1 0.1229 32 H11 3.3154 -5.4326 -2.4545 H 1 UNK1 0.0425 33 H12 0.8492 -7.0826 -3.1347 H 1 UNK1 0.0357 34 H13 0.1754 -4.5353 -4.1546 H 1 UNK1 0.0598 35 H14 1.7671 -4.5940 -5.6871 H 1 UNK1 0.0235 36 H15 1.9275 -6.0583 -6.6269 H 1 UNK1 0.0235 37 H16 3.3430 -5.1112 -6.2365 H 1 UNK1 0.0235 38 H17 3.5074 -7.9862 -3.7686 H 1 UNK1 0.0235 39 H18 4.4254 -7.2210 -5.0433 H 1 UNK1 0.0235 40 H19 3.0099 -8.1680 -5.4337 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 6 7 1 7 6 9 1 8 7 8 3 9 9 10 1 10 10 11 2 11 10 12 1 12 12 18 1 13 12 13 1 14 13 14 1 15 13 18 1 16 14 15 2 17 15 16 1 18 15 17 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 8 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 19 35 1 36 19 36 1 37 19 37 1 38 20 38 1 39 20 39 1 40 20 40 1 @MOLECULE FDBD02247 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8433 0.3119 4.0585 C.3 1 UNK1 -0.0440 2 C1 -1.6170 -0.8046 3.0719 C.2 1 UNK1 -0.0793 3 C2 -0.4309 -0.9827 2.5451 C.2 1 UNK1 -0.0809 4 C3 0.7072 -0.0711 2.9256 C.3 1 UNK1 -0.0033 5 C4 2.1076 -0.4481 2.4380 C.3 1 UNK1 0.0688 6 C5 2.2433 -1.7025 1.6140 C.2 1 UNK1 0.3119 7 O 2.5256 -1.6276 0.4416 O.2 1 UNK1 -0.2505 8 O1 2.0504 -2.9031 2.1825 O.3 1 UNK1 -0.4562 9 C6 2.1975 -4.0681 1.3285 C.3 1 UNK1 0.1315 10 C7 3.6307 -4.6204 1.4239 C.3 1 UNK1 0.0512 11 C8 3.4506 -6.0257 1.9567 C.2 1 UNK1 0.1637 12 O2 4.3343 -6.8251 2.1851 O.2 1 UNK1 -0.2922 13 C9 2.0207 -6.2437 2.1456 C.2 1 UNK1 0.0044 14 C10 1.3018 -5.1827 1.8081 C.2 1 UNK1 -0.0252 15 C11 -0.2007 -5.1013 1.8919 C.3 1 UNK1 -0.0396 16 C12 1.4285 -7.5285 2.6651 C.3 1 UNK1 0.0058 17 C13 1.8789 -8.6959 1.8181 C.2 1 UNK1 -0.0804 18 C14 2.2413 -9.7047 2.5628 C.2 1 UNK1 -0.0873 19 C15 2.0932 -9.3783 4.0307 C.3 1 UNK1 -0.0339 20 C16 1.9699 -7.8377 4.0802 C.3 1 UNK1 -0.0392 21 C17 1.3707 0.7352 1.8073 C.3 1 UNK1 -0.0144 22 C18 0.8280 0.5543 0.3883 C.3 1 UNK1 -0.0585 23 C19 1.8683 2.1410 2.1496 C.3 1 UNK1 -0.0585 24 C20 -2.7551 -1.7161 2.6914 C.3 1 UNK1 -0.0440 25 H -0.9296 0.8492 4.2048 H 1 UNK1 0.0274 26 H1 -2.1697 -0.0974 4.9917 H 1 UNK1 0.0274 27 H2 -2.5912 0.9766 3.6795 H 1 UNK1 0.0274 28 H3 -0.2759 -1.7473 1.8695 H 1 UNK1 0.0575 29 H4 0.2743 0.1654 3.8751 H 1 UNK1 0.0356 30 H5 3.0606 -0.5847 2.9049 H 1 UNK1 0.0425 31 H6 1.9544 -3.7638 0.3319 H 1 UNK1 0.0786 32 H7 4.2204 -4.0323 2.0956 H 1 UNK1 0.0385 33 H8 4.1418 -4.6001 0.4841 H 1 UNK1 0.0385 34 H9 -0.5247 -4.1370 1.5602 H 1 UNK1 0.0276 35 H10 -0.5101 -5.2526 2.9050 H 1 UNK1 0.0276 36 H11 -0.6340 -5.8566 1.2701 H 1 UNK1 0.0276 37 H12 0.3656 -7.4059 2.6550 H 1 UNK1 0.0392 38 H13 1.8975 -8.6956 0.7863 H 1 UNK1 0.0575 39 H14 2.5840 -10.6068 2.1971 H 1 UNK1 0.0569 40 H15 2.9520 -9.7058 4.5785 H 1 UNK1 0.0308 41 H16 1.2486 -9.8662 4.4705 H 1 UNK1 0.0308 42 H17 1.2835 -7.5243 4.8388 H 1 UNK1 0.0277 43 H18 2.8831 -7.3335 4.3187 H 1 UNK1 0.0277 44 H19 0.5090 -0.4583 0.2548 H 1 UNK1 0.0235 45 H20 1.5974 0.7821 -0.3196 H 1 UNK1 0.0235 46 H21 -0.0019 1.2126 0.2372 H 1 UNK1 0.0235 47 H22 2.2240 2.1576 3.1586 H 1 UNK1 0.0235 48 H23 1.0648 2.8395 2.0432 H 1 UNK1 0.0235 49 H24 2.6641 2.4090 1.4864 H 1 UNK1 0.0235 50 H25 -3.6393 -1.4211 3.2169 H 1 UNK1 0.0274 51 H26 -2.5063 -2.7242 2.9497 H 1 UNK1 0.0274 52 H27 -2.9278 -1.6502 1.6375 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 24 1 4 3 4 1 5 4 21 1 6 4 5 1 7 5 6 1 8 5 21 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 2 16 11 13 1 17 13 14 2 18 13 16 1 19 14 15 1 20 16 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 1 25 21 22 1 26 21 23 1 27 1 25 1 28 1 26 1 29 1 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 @MOLECULE FDBD02248 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0664 0.9991 -1.9023 C.3 1 UNK1 -0.0307 2 C1 -2.2390 -0.5211 -1.9057 C.3 1 UNK1 0.0868 3 O -1.0283 -1.1370 -2.3495 O.3 1 UNK1 -0.4922 4 C2 -1.0132 -2.4945 -2.4110 C.ar 1 UNK1 0.1205 5 C3 -2.1423 -3.2187 -2.0570 C.ar 1 UNK1 -0.0197 6 C4 -2.1246 -4.5986 -2.1209 C.ar 1 UNK1 -0.0540 7 C5 -0.9826 -5.2579 -2.5366 C.ar 1 UNK1 -0.0275 8 C6 0.1442 -4.5385 -2.8895 C.ar 1 UNK1 -0.0540 9 C7 0.1295 -3.1583 -2.8332 C.ar 1 UNK1 -0.0197 10 C8 -0.9659 -6.7633 -2.6048 C.3 1 UNK1 0.1278 11 C9 -2.1428 -7.4522 -3.2986 C.3 1 UNK1 0.0040 12 C10 -0.7736 -7.4061 -3.9799 C.3 1 UNK1 0.1395 13 Cl -0.5845 -6.3045 -5.3947 Cl 1 UNK1 -0.0993 14 Cl1 0.1699 -8.9405 -4.0570 Cl 1 UNK1 -0.0993 15 C11 -0.3516 -7.4609 -1.4187 C.2 1 UNK1 0.3223 16 O1 0.2663 -8.4874 -1.5748 O.2 1 UNK1 -0.2497 17 O2 -0.4908 -6.9418 -0.1886 O.3 1 UNK1 -0.4407 18 C12 0.1273 -7.6673 0.9068 C.3 1 UNK1 0.2129 19 C13 1.5037 -7.1830 1.1013 C.1 1 UNK1 0.1123 20 N 2.5659 -6.8093 1.2514 N.1 1 UNK1 -0.1923 21 C14 -0.6666 -7.4444 2.1682 C.ar 1 UNK1 0.0103 22 C15 -1.2751 -6.2234 2.3948 C.ar 1 UNK1 -0.0538 23 C16 -2.0045 -6.0157 3.5507 C.ar 1 UNK1 -0.0579 24 C17 -2.1270 -7.0280 4.4829 C.ar 1 UNK1 -0.0193 25 C18 -1.5176 -8.2539 4.2580 C.ar 1 UNK1 0.1288 26 C19 -0.7907 -8.4616 3.0942 C.ar 1 UNK1 -0.0116 27 O3 -1.6365 -9.2512 5.1733 O.3 1 UNK1 -0.4560 28 C20 -0.9799 -10.4169 4.9356 C.ar 1 UNK1 0.1284 29 C21 0.3836 -10.5081 5.1764 C.ar 1 UNK1 -0.0193 30 C22 1.0487 -11.6943 4.9338 C.ar 1 UNK1 -0.0583 31 C23 0.3571 -12.7899 4.4511 C.ar 1 UNK1 -0.0615 32 C24 -1.0015 -12.7016 4.2099 C.ar 1 UNK1 -0.0583 33 C25 -1.6727 -11.5198 4.4570 C.ar 1 UNK1 -0.0193 34 H -2.9729 1.4602 -1.5700 H 1 UNK1 0.0262 35 H1 -1.8378 1.3343 -2.8924 H 1 UNK1 0.0262 36 H2 -1.2677 1.2659 -1.2421 H 1 UNK1 0.0262 37 H3 -3.0377 -0.7879 -2.5659 H 1 UNK1 0.0694 38 H4 -2.4676 -0.8563 -0.9156 H 1 UNK1 0.0694 39 H5 -2.9947 -2.7270 -1.7462 H 1 UNK1 0.0654 40 H6 -2.9644 -5.1377 -1.8581 H 1 UNK1 0.0622 41 H7 0.9969 -5.0330 -3.1952 H 1 UNK1 0.0622 42 H8 0.9679 -2.6214 -3.1050 H 1 UNK1 0.0654 43 H9 -2.9524 -6.8687 -3.6846 H 1 UNK1 0.0309 44 H10 -2.8294 -8.2283 -3.0318 H 1 UNK1 0.0309 45 H11 0.1460 -8.7122 0.6770 H 1 UNK1 0.0948 46 H12 -1.1845 -5.4659 1.6998 H 1 UNK1 0.0622 47 H13 -2.4579 -5.1037 3.7174 H 1 UNK1 0.0619 48 H14 -2.6713 -6.8724 5.3458 H 1 UNK1 0.0654 49 H15 -0.3433 -9.3753 2.9208 H 1 UNK1 0.0658 50 H16 0.9003 -9.6905 5.5364 H 1 UNK1 0.0654 51 H17 2.0627 -11.7628 5.1130 H 1 UNK1 0.0619 52 H18 0.8558 -13.6752 4.2705 H 1 UNK1 0.0618 53 H19 -1.5145 -13.5193 3.8450 H 1 UNK1 0.0619 54 H20 -2.6885 -11.4572 4.2858 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 12 1 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 12 14 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 1 21 18 21 1 22 19 20 3 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 27 1 30 27 28 1 31 28 33 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 1 34 1 38 1 35 1 39 1 36 1 40 2 37 1 41 2 38 1 42 5 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 18 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 26 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 32 53 1 57 33 54 1 @MOLECULE FDBD02249 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8641 0.5220 -2.6271 C.3 1 UNK1 -0.0585 2 C1 3.8685 -0.9971 -2.4450 C.3 1 UNK1 -0.0143 3 C2 3.0596 -1.7876 -3.4753 C.3 1 UNK1 -0.0585 4 C3 5.1479 -1.6403 -1.9062 C.3 1 UNK1 -0.0011 5 C4 6.3073 -0.7291 -1.5957 C.2 1 UNK1 -0.0499 6 C5 7.4535 -0.8900 -2.2162 C.2 1 UNK1 0.1029 7 Cl 7.6330 -2.1523 -3.3943 Cl 1 UNK1 -0.0708 8 Cl1 8.7892 0.1597 -1.8585 Cl 1 UNK1 -0.0708 9 C6 3.9094 -1.5369 -1.0139 C.3 1 UNK1 0.0689 10 C7 3.9423 -0.5316 0.1083 C.2 1 UNK1 0.3129 11 O 3.9360 0.6510 -0.1396 O.2 1 UNK1 -0.2504 12 O1 3.9785 -0.9499 1.3832 O.3 1 UNK1 -0.4412 13 C8 4.0087 0.0740 2.4123 C.3 1 UNK1 0.2129 14 C9 2.6317 0.4210 2.7998 C.1 1 UNK1 0.1123 15 N 1.5690 0.6888 3.0988 N.1 1 UNK1 -0.1923 16 C10 4.7535 -0.4448 3.6153 C.ar 1 UNK1 0.0105 17 C11 4.6609 -1.7802 3.9615 C.ar 1 UNK1 -0.0511 18 C12 5.3429 -2.2603 5.0642 C.ar 1 UNK1 -0.0224 19 C13 6.1197 -1.4045 5.8243 C.ar 1 UNK1 0.1654 20 C14 6.2137 -0.0624 5.4777 C.ar 1 UNK1 0.1638 21 C15 5.5324 0.4136 4.3674 C.ar 1 UNK1 -0.0088 22 O2 6.9758 0.7816 6.2226 O.3 1 UNK1 -0.4531 23 C16 6.9561 2.1035 5.9090 C.ar 1 UNK1 0.1286 24 C17 6.0099 2.9402 6.4835 C.ar 1 UNK1 -0.0193 25 C18 5.9921 4.2837 6.1630 C.ar 1 UNK1 -0.0583 26 C19 6.9161 4.7951 5.2704 C.ar 1 UNK1 -0.0615 27 C20 7.8598 3.9635 4.6961 C.ar 1 UNK1 -0.0583 28 C21 7.8859 2.6204 5.0180 C.ar 1 UNK1 -0.0193 29 F 6.7856 -1.8730 6.9024 F 1 UNK1 -0.2016 30 H 2.9136 0.8329 -3.0076 H 1 UNK1 0.0235 31 H1 4.6329 0.8007 -3.3171 H 1 UNK1 0.0235 32 H2 4.0427 0.9948 -1.6840 H 1 UNK1 0.0235 33 H3 2.1977 -1.2221 -3.7621 H 1 UNK1 0.0235 34 H4 2.7495 -2.7181 -3.0476 H 1 UNK1 0.0235 35 H5 3.6658 -1.9754 -4.3368 H 1 UNK1 0.0235 36 H6 5.7870 -2.4371 -2.2250 H 1 UNK1 0.0357 37 H7 6.2006 0.0214 -0.8954 H 1 UNK1 0.0598 38 H8 3.3227 -2.2313 -0.4496 H 1 UNK1 0.0425 39 H9 4.5031 0.9446 2.0348 H 1 UNK1 0.0948 40 H10 4.0815 -2.4199 3.3957 H 1 UNK1 0.0623 41 H11 5.2724 -3.2575 5.3203 H 1 UNK1 0.0647 42 H12 5.6072 1.4084 4.1031 H 1 UNK1 0.0659 43 H13 5.3200 2.5590 7.1497 H 1 UNK1 0.0654 44 H14 5.2886 4.9063 6.5901 H 1 UNK1 0.0619 45 H15 6.9014 5.7992 5.0324 H 1 UNK1 0.0618 46 H16 8.5452 4.3466 4.0264 H 1 UNK1 0.0619 47 H17 8.5963 2.0020 4.5962 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 29 1 23 20 21 ar 24 20 22 1 25 22 23 1 26 23 28 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 3 34 1 37 3 35 1 38 4 36 1 39 5 37 1 40 9 38 1 41 13 39 1 42 17 40 1 43 18 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02250 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2104 1.8798 -1.6380 C.3 1 UNK1 -0.0585 2 C1 0.3805 0.4544 -1.1086 C.3 1 UNK1 -0.0144 3 C2 -0.7325 -0.5261 -1.4839 C.3 1 UNK1 -0.0585 4 C3 1.8042 -0.0970 -1.0087 C.3 1 UNK1 -0.0019 5 C4 2.0033 -1.5644 -1.2881 C.2 1 UNK1 -0.0567 6 C5 2.7914 -1.9449 -2.2651 C.2 1 UNK1 0.1170 7 C6 2.9905 -3.4123 -2.5445 C.3 1 UNK1 0.4275 8 F 2.2377 -4.1661 -1.6377 F 1 UNK1 -0.1651 9 F1 2.5737 -3.6994 -3.8488 F 1 UNK1 -0.1651 10 F2 4.3451 -3.7337 -2.4065 F 1 UNK1 -0.1651 11 Cl 3.6050 -0.7581 -3.2363 Cl 1 UNK1 -0.0794 12 C7 1.0402 0.2835 0.2612 C.3 1 UNK1 0.0689 13 C8 0.5449 -0.8379 1.1376 C.2 1 UNK1 0.3129 14 O -0.6418 -1.0269 1.2638 O.2 1 UNK1 -0.2504 15 O1 1.4220 -1.6269 1.7779 O.3 1 UNK1 -0.4412 16 C9 0.8736 -2.6870 2.6048 C.3 1 UNK1 0.2129 17 C10 0.7094 -3.9055 1.7954 C.1 1 UNK1 0.1123 18 N 0.5827 -4.8458 1.1707 N.1 1 UNK1 -0.1923 19 C11 1.8123 -2.9673 3.7499 C.ar 1 UNK1 0.0103 20 C12 3.1787 -2.8625 3.5647 C.ar 1 UNK1 -0.0538 21 C13 4.0425 -3.1186 4.6133 C.ar 1 UNK1 -0.0579 22 C14 3.5424 -3.4804 5.8493 C.ar 1 UNK1 -0.0193 23 C15 2.1720 -3.5862 6.0378 C.ar 1 UNK1 0.1288 24 C16 1.3069 -3.3231 4.9851 C.ar 1 UNK1 -0.0116 25 O2 1.6775 -3.9420 7.2525 O.3 1 UNK1 -0.4560 26 C17 0.3282 -4.0145 7.3956 C.ar 1 UNK1 0.1284 27 C18 -0.3650 -5.1109 6.9029 C.ar 1 UNK1 -0.0193 28 C19 -1.7367 -5.1821 7.0497 C.ar 1 UNK1 -0.0583 29 C20 -2.4190 -4.1619 7.6866 C.ar 1 UNK1 -0.0615 30 C21 -1.7307 -3.0681 8.1781 C.ar 1 UNK1 -0.0583 31 C22 -0.3582 -2.9950 8.0398 C.ar 1 UNK1 -0.0193 32 H -0.8292 2.1327 -1.6539 H 1 UNK1 0.0235 33 H1 0.6078 1.9418 -2.6295 H 1 UNK1 0.0235 34 H2 0.7336 2.5618 -1.0008 H 1 UNK1 0.0235 35 H3 -1.6681 -0.0080 -1.5168 H 1 UNK1 0.0235 36 H4 -0.7822 -1.3060 -0.7531 H 1 UNK1 0.0235 37 H5 -0.5256 -0.9499 -2.4443 H 1 UNK1 0.0235 38 H6 2.7506 0.1690 -1.4312 H 1 UNK1 0.0357 39 H7 1.5196 -2.2699 -0.7108 H 1 UNK1 0.0589 40 H8 1.2302 0.9261 1.0954 H 1 UNK1 0.0425 41 H9 -0.0776 -2.3835 2.9894 H 1 UNK1 0.0948 42 H10 3.5543 -2.5926 2.6421 H 1 UNK1 0.0622 43 H11 5.0618 -3.0394 4.4727 H 1 UNK1 0.0619 44 H12 4.1876 -3.6718 6.6316 H 1 UNK1 0.0654 45 H13 0.2868 -3.3932 5.1250 H 1 UNK1 0.0658 46 H14 0.1437 -5.8724 6.4272 H 1 UNK1 0.0654 47 H15 -2.2527 -5.9974 6.6837 H 1 UNK1 0.0619 48 H16 -3.4438 -4.2170 7.7953 H 1 UNK1 0.0618 49 H17 -2.2428 -2.3056 8.6487 H 1 UNK1 0.0619 50 H18 0.1562 -2.1829 8.4152 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 12 1 7 5 6 2 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 7 10 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 19 1 19 17 18 3 20 19 24 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 23 25 1 27 25 26 1 28 26 31 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 3 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 12 40 1 43 16 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 31 50 1 @MOLECULE FDBD02251 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.6193 -0.0177 -4.9582 C.3 1 UNK1 -0.0585 2 C1 4.2840 -0.4176 -4.3274 C.3 1 UNK1 -0.0144 3 C2 3.0614 -0.2989 -5.2396 C.3 1 UNK1 -0.0585 4 C3 4.2976 -1.5589 -3.3085 C.3 1 UNK1 -0.0019 5 C4 5.6252 -2.2035 -3.0035 C.2 1 UNK1 -0.0567 6 C5 5.7997 -3.4838 -3.2288 C.2 1 UNK1 0.1170 7 C6 7.1273 -4.1284 -2.9238 C.3 1 UNK1 0.4275 8 F 8.0063 -3.1670 -2.4137 F 1 UNK1 -0.1651 9 F1 6.9465 -5.1434 -1.9781 F 1 UNK1 -0.1651 10 F2 7.6615 -4.6733 -4.0964 F 1 UNK1 -0.1651 11 Cl 4.5014 -4.4357 -3.8783 Cl 1 UNK1 -0.0794 12 C7 4.0874 -0.1176 -2.8400 C.3 1 UNK1 0.0689 13 C8 5.2236 0.5488 -2.1080 C.2 1 UNK1 0.3129 14 O 5.3580 1.7482 -2.1648 O.2 1 UNK1 -0.2504 15 O1 6.0864 -0.1900 -1.3928 O.3 1 UNK1 -0.4412 16 C9 7.1563 0.5190 -0.7139 C.3 1 UNK1 0.2129 17 C10 8.3240 0.6151 -1.6051 C.1 1 UNK1 0.1123 18 N 9.2251 0.6893 -2.2929 N.1 1 UNK1 -0.1923 19 C11 7.5396 -0.2286 0.5372 C.ar 1 UNK1 0.0103 20 C12 7.6066 -1.6099 0.5235 C.ar 1 UNK1 -0.0538 21 C13 7.9582 -2.2987 1.6694 C.ar 1 UNK1 -0.0579 22 C14 8.2433 -1.6084 2.8318 C.ar 1 UNK1 -0.0193 23 C15 8.1768 -0.2227 2.8482 C.ar 1 UNK1 0.1288 24 C16 7.8291 0.4666 1.6950 C.ar 1 UNK1 -0.0116 25 O2 8.4566 0.4586 3.9901 O.3 1 UNK1 -0.4560 26 C17 8.2959 1.8079 3.9836 C.ar 1 UNK1 0.1284 27 C18 7.1530 2.3742 4.5299 C.ar 1 UNK1 -0.0193 28 C19 6.9920 3.7461 4.5220 C.ar 1 UNK1 -0.0583 29 C20 7.9682 4.5549 3.9699 C.ar 1 UNK1 -0.0615 30 C21 9.1078 3.9930 3.4245 C.ar 1 UNK1 -0.0583 31 C22 9.2768 2.6220 3.4358 C.ar 1 UNK1 -0.0193 32 H 5.4621 0.7866 -5.6461 H 1 UNK1 0.0235 33 H1 6.0333 -0.8561 -5.4783 H 1 UNK1 0.0235 34 H2 6.2963 0.2960 -4.1913 H 1 UNK1 0.0235 35 H3 3.1862 0.5365 -5.8964 H 1 UNK1 0.0235 36 H4 2.1843 -0.1561 -4.6437 H 1 UNK1 0.0235 37 H5 2.9587 -1.1941 -5.8167 H 1 UNK1 0.0235 38 H6 3.7618 -2.4780 -3.1937 H 1 UNK1 0.0357 39 H7 6.3970 -1.6376 -2.6174 H 1 UNK1 0.0589 40 H8 3.3436 0.3899 -2.2620 H 1 UNK1 0.0425 41 H9 6.8239 1.5023 -0.4542 H 1 UNK1 0.0948 42 H10 7.3938 -2.1274 -0.3437 H 1 UNK1 0.0622 43 H11 8.0078 -3.3294 1.6566 H 1 UNK1 0.0619 44 H12 8.5055 -2.1231 3.6870 H 1 UNK1 0.0654 45 H13 7.7869 1.4977 1.7025 H 1 UNK1 0.0658 46 H14 6.4239 1.7710 4.9417 H 1 UNK1 0.0654 47 H15 6.1423 4.1678 4.9285 H 1 UNK1 0.0619 48 H16 7.8460 5.5796 3.9649 H 1 UNK1 0.0618 49 H17 9.8328 4.5984 3.0086 H 1 UNK1 0.0619 50 H18 10.1319 2.2037 3.0372 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 12 1 7 5 6 2 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 7 10 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 19 1 19 17 18 3 20 19 24 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 23 25 1 27 25 26 1 28 26 31 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 3 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 12 40 1 43 16 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 31 50 1 @MOLECULE FDBD02252 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2104 1.8798 -1.6380 C.3 1 UNK1 -0.0585 2 C1 0.3805 0.4544 -1.1086 C.3 1 UNK1 -0.0144 3 C2 -0.7325 -0.5261 -1.4839 C.3 1 UNK1 -0.0585 4 C3 1.8042 -0.0970 -1.0087 C.3 1 UNK1 -0.0019 5 C4 2.0033 -1.5644 -1.2881 C.2 1 UNK1 -0.0567 6 C5 2.7914 -1.9449 -2.2651 C.2 1 UNK1 0.1170 7 C6 2.9905 -3.4123 -2.5445 C.3 1 UNK1 0.4275 8 F 2.2377 -4.1661 -1.6377 F 1 UNK1 -0.1651 9 F1 2.5737 -3.6994 -3.8488 F 1 UNK1 -0.1651 10 F2 4.3451 -3.7337 -2.4065 F 1 UNK1 -0.1651 11 Cl 3.6050 -0.7581 -3.2363 Cl 1 UNK1 -0.0794 12 C7 1.0402 0.2835 0.2612 C.3 1 UNK1 0.0689 13 C8 0.5449 -0.8379 1.1376 C.2 1 UNK1 0.3129 14 O -0.6418 -1.0269 1.2638 O.2 1 UNK1 -0.2504 15 O1 1.4220 -1.6269 1.7779 O.3 1 UNK1 -0.4412 16 C9 0.8736 -2.6870 2.6048 C.3 1 UNK1 0.2129 17 C10 0.7094 -3.9055 1.7954 C.1 1 UNK1 0.1123 18 N 0.5827 -4.8458 1.1707 N.1 1 UNK1 -0.1923 19 C11 1.8123 -2.9673 3.7499 C.ar 1 UNK1 0.0103 20 C12 3.1787 -2.8625 3.5647 C.ar 1 UNK1 -0.0538 21 C13 4.0425 -3.1186 4.6133 C.ar 1 UNK1 -0.0579 22 C14 3.5424 -3.4804 5.8493 C.ar 1 UNK1 -0.0193 23 C15 2.1720 -3.5862 6.0378 C.ar 1 UNK1 0.1288 24 C16 1.3069 -3.3231 4.9851 C.ar 1 UNK1 -0.0116 25 O2 1.6775 -3.9420 7.2525 O.3 1 UNK1 -0.4560 26 C17 0.3282 -4.0145 7.3956 C.ar 1 UNK1 0.1284 27 C18 -0.3650 -5.1109 6.9029 C.ar 1 UNK1 -0.0193 28 C19 -1.7367 -5.1821 7.0497 C.ar 1 UNK1 -0.0583 29 C20 -2.4190 -4.1619 7.6866 C.ar 1 UNK1 -0.0615 30 C21 -1.7307 -3.0681 8.1781 C.ar 1 UNK1 -0.0583 31 C22 -0.3582 -2.9950 8.0398 C.ar 1 UNK1 -0.0193 32 H -0.8292 2.1327 -1.6539 H 1 UNK1 0.0235 33 H1 0.6078 1.9418 -2.6295 H 1 UNK1 0.0235 34 H2 0.7336 2.5618 -1.0008 H 1 UNK1 0.0235 35 H3 -1.6681 -0.0080 -1.5168 H 1 UNK1 0.0235 36 H4 -0.7822 -1.3060 -0.7531 H 1 UNK1 0.0235 37 H5 -0.5256 -0.9499 -2.4443 H 1 UNK1 0.0235 38 H6 2.7506 0.1690 -1.4312 H 1 UNK1 0.0357 39 H7 1.5196 -2.2699 -0.7108 H 1 UNK1 0.0589 40 H8 1.2302 0.9261 1.0954 H 1 UNK1 0.0425 41 H9 -0.0776 -2.3835 2.9894 H 1 UNK1 0.0948 42 H10 3.5543 -2.5926 2.6421 H 1 UNK1 0.0622 43 H11 5.0618 -3.0394 4.4727 H 1 UNK1 0.0619 44 H12 4.1876 -3.6718 6.6316 H 1 UNK1 0.0654 45 H13 0.2868 -3.3932 5.1250 H 1 UNK1 0.0658 46 H14 0.1437 -5.8724 6.4272 H 1 UNK1 0.0654 47 H15 -2.2527 -5.9974 6.6837 H 1 UNK1 0.0619 48 H16 -3.4438 -4.2170 7.7953 H 1 UNK1 0.0618 49 H17 -2.2428 -2.3056 8.6487 H 1 UNK1 0.0619 50 H18 0.1562 -2.1829 8.4152 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 12 1 7 5 6 2 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 7 10 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 19 1 19 17 18 3 20 19 24 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 23 25 1 27 25 26 1 28 26 31 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 3 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 12 40 1 43 16 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 31 50 1 @MOLECULE FDBD02253 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8576 0.5329 -2.6256 C.3 1 UNK1 -0.0585 2 C1 3.8602 -0.9863 -2.4446 C.3 1 UNK1 -0.0143 3 C2 3.0495 -1.7750 -3.4750 C.3 1 UNK1 -0.0585 4 C3 5.1392 -1.6316 -1.9073 C.3 1 UNK1 -0.0011 5 C4 6.3000 -0.7221 -1.5968 C.2 1 UNK1 -0.0499 6 C5 7.4456 -0.8840 -2.2183 C.2 1 UNK1 0.1029 7 Cl 7.6226 -2.1457 -3.3975 Cl 1 UNK1 -0.0708 8 Cl1 8.7828 0.1636 -1.8607 Cl 1 UNK1 -0.0708 9 C6 3.9014 -1.5273 -1.0140 C.3 1 UNK1 0.0689 10 C7 3.9364 -0.5229 0.1090 C.2 1 UNK1 0.3129 11 O 3.9315 0.6598 -0.1380 O.2 1 UNK1 -0.2504 12 O1 3.9729 -0.9423 1.3835 O.3 1 UNK1 -0.4412 13 C8 4.0052 0.0807 2.4134 C.3 1 UNK1 0.2129 14 C9 2.6289 0.4292 2.8021 C.1 1 UNK1 0.1123 15 N 1.5668 0.6982 3.1021 N.1 1 UNK1 -0.1923 16 C10 4.7502 -0.4399 3.6155 C.ar 1 UNK1 0.0103 17 C11 4.6564 -1.7757 3.9611 C.ar 1 UNK1 -0.0538 18 C12 5.3388 -2.2567 5.0630 C.ar 1 UNK1 -0.0579 19 C13 6.1163 -1.4034 5.8222 C.ar 1 UNK1 -0.0193 20 C14 6.2121 -0.0629 5.4776 C.ar 1 UNK1 0.1288 21 C15 5.5305 0.4161 4.3677 C.ar 1 UNK1 -0.0116 22 O2 6.9760 0.7784 6.2227 O.3 1 UNK1 -0.4560 23 C16 6.9550 2.1015 5.9137 C.ar 1 UNK1 0.1284 24 C17 6.0098 2.9357 6.4934 C.ar 1 UNK1 -0.0193 25 C18 5.9906 4.2803 6.1775 C.ar 1 UNK1 -0.0583 26 C19 6.9118 4.7951 5.2841 C.ar 1 UNK1 -0.0615 27 C20 7.8544 3.9659 4.7046 C.ar 1 UNK1 -0.0583 28 C21 7.8822 2.6218 5.0221 C.ar 1 UNK1 -0.0193 29 H 2.9072 0.8452 -3.0051 H 1 UNK1 0.0235 30 H1 4.6262 0.8111 -3.3160 H 1 UNK1 0.0235 31 H2 4.0376 1.0048 -1.6823 H 1 UNK1 0.0235 32 H3 2.1881 -1.2082 -3.7607 H 1 UNK1 0.0235 33 H4 2.7386 -2.7055 -3.0478 H 1 UNK1 0.0235 34 H5 3.6548 -1.9629 -4.3371 H 1 UNK1 0.0235 35 H6 5.7770 -2.4289 -2.2272 H 1 UNK1 0.0357 36 H7 6.1947 0.0279 -0.8958 H 1 UNK1 0.0598 37 H8 3.3142 -2.2214 -0.4498 H 1 UNK1 0.0425 38 H9 4.5005 0.9509 2.0363 H 1 UNK1 0.0948 39 H10 4.0760 -2.4146 3.3954 H 1 UNK1 0.0622 40 H11 5.2674 -3.2540 5.3187 H 1 UNK1 0.0619 41 H12 6.6253 -1.7628 6.6448 H 1 UNK1 0.0654 42 H13 5.6066 1.4111 4.1046 H 1 UNK1 0.0658 43 H14 5.3218 2.5519 7.1600 H 1 UNK1 0.0654 44 H15 5.2880 4.9012 6.6087 H 1 UNK1 0.0619 45 H16 6.8958 5.7999 5.0494 H 1 UNK1 0.0618 46 H17 8.5378 4.3515 4.0343 H 1 UNK1 0.0619 47 H18 8.5919 2.0052 4.5966 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02254 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK1 -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK1 -0.0143 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK1 -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK1 -0.0011 5 C4 6.9643 1.0910 1.0584 C.2 1 UNK1 -0.0499 6 C5 8.0997 1.0462 0.3998 C.2 1 UNK1 0.1029 7 Cl 8.2134 0.1344 -1.0731 Cl 1 UNK1 -0.0708 8 Cl1 9.4867 1.8989 1.0021 Cl 1 UNK1 -0.0708 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK1 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK1 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK1 -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK1 -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK1 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK1 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK1 -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK1 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK1 -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK1 -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK1 -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK1 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK1 -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK1 -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK1 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK1 -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK1 -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK1 -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK1 -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK1 -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK1 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK1 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK1 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK1 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK1 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK1 0.0235 35 H6 6.3583 -0.3621 0.0074 H 1 UNK1 0.0357 36 H7 6.8967 1.6331 1.9340 H 1 UNK1 0.0598 37 H8 3.9107 -0.5187 1.8108 H 1 UNK1 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK1 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK1 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK1 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK1 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK1 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK1 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK1 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK1 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK1 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02255 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK1 -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK1 -0.0143 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK1 -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK1 -0.0011 5 C4 6.0587 -0.8404 -0.3381 C.2 1 UNK1 -0.0499 6 C5 7.1879 -0.8982 -1.0062 C.2 1 UNK1 0.1029 7 Cl 8.3367 0.3974 -0.8829 Cl 1 UNK1 -0.0708 8 Cl1 7.5317 -2.2704 -2.0125 Cl 1 UNK1 -0.0708 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK1 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK1 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK1 -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK1 -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK1 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK1 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK1 -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK1 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK1 -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK1 -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK1 -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK1 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK1 -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK1 -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK1 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK1 -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK1 -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK1 -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK1 -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK1 -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK1 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK1 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK1 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK1 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK1 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK1 0.0235 35 H6 6.7965 0.5725 0.6832 H 1 UNK1 0.0357 36 H7 5.3758 -1.6107 -0.4113 H 1 UNK1 0.0598 37 H8 3.9107 -0.5187 1.8108 H 1 UNK1 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK1 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK1 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK1 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK1 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK1 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK1 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK1 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK1 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK1 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02256 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5832 2.6867 0.4334 C.3 1 UNK1 -0.0585 2 C1 4.5127 1.1754 0.2061 C.3 1 UNK1 -0.0143 3 C2 3.6634 0.7261 -0.9846 C.3 1 UNK1 -0.0585 4 C3 5.7599 0.3525 0.5354 C.3 1 UNK1 -0.0011 5 C4 6.9637 1.0927 1.0588 C.2 1 UNK1 -0.0499 6 C5 8.0992 1.0485 0.4005 C.2 1 UNK1 0.1029 7 Cl 8.2134 0.1375 -1.0728 Cl 1 UNK1 -0.0708 8 Cl1 9.4859 1.9012 1.0035 Cl 1 UNK1 -0.0708 9 C6 4.5299 0.2735 1.4419 C.3 1 UNK1 0.0689 10 C7 4.6149 0.9419 2.7899 C.2 1 UNK1 0.3129 11 O 4.6667 2.1467 2.8646 O.2 1 UNK1 -0.2504 12 O1 4.6330 0.1987 3.9075 O.3 1 UNK1 -0.4412 13 C8 4.7161 0.9098 5.1707 C.3 1 UNK1 0.2129 14 C9 6.1296 1.0942 5.5380 C.1 1 UNK1 0.1123 15 N 7.2204 1.2365 5.8213 N.1 1 UNK1 -0.1923 16 C10 4.0185 0.1128 6.2427 C.ar 1 UNK1 0.0103 17 C11 4.1577 -1.2626 6.2820 C.ar 1 UNK1 -0.0538 18 C12 3.5194 -1.9967 7.2643 C.ar 1 UNK1 -0.0579 19 C13 2.7401 -1.3576 8.2094 C.ar 1 UNK1 -0.0193 20 C14 2.5988 0.0220 8.1722 C.ar 1 UNK1 0.1288 21 C15 3.2452 0.7571 7.1885 C.ar 1 UNK1 -0.0116 22 O2 1.8328 0.6529 9.1005 O.3 1 UNK1 -0.4560 23 C16 1.6350 1.9902 8.9623 C.ar 1 UNK1 0.1284 24 C17 0.5702 2.4608 8.2073 C.ar 1 UNK1 -0.0193 25 C18 0.3714 3.8207 8.0683 C.ar 1 UNK1 -0.0583 26 C19 1.2326 4.7127 8.6803 C.ar 1 UNK1 -0.0615 27 C20 2.2948 4.2463 9.4328 C.ar 1 UNK1 -0.0583 28 C21 2.4942 2.8874 9.5805 C.ar 1 UNK1 -0.0193 29 H 3.6484 3.1319 0.1636 H 1 UNK1 0.0235 30 H1 5.3634 3.1021 -0.1697 H 1 UNK1 0.0235 31 H2 4.7872 2.8831 1.4653 H 1 UNK1 0.0235 32 H3 2.8299 1.3875 -1.0980 H 1 UNK1 0.0235 33 H4 3.3086 -0.2689 -0.8144 H 1 UNK1 0.0235 34 H5 4.2577 0.7455 -1.8742 H 1 UNK1 0.0235 35 H6 6.3580 -0.3602 0.0070 H 1 UNK1 0.0357 36 H7 6.8958 1.6344 1.9346 H 1 UNK1 0.0598 37 H8 3.9107 -0.5174 1.8107 H 1 UNK1 0.0425 38 H9 4.2452 1.8657 5.0735 H 1 UNK1 0.0948 39 H10 4.7391 -1.7418 5.5768 H 1 UNK1 0.0622 40 H11 3.6251 -3.0229 7.2917 H 1 UNK1 0.0619 41 H12 2.2636 -1.9060 8.9423 H 1 UNK1 0.0654 42 H13 3.1482 1.7842 7.1637 H 1 UNK1 0.0658 43 H14 -0.0726 1.7955 7.7500 H 1 UNK1 0.0654 44 H15 -0.4206 4.1712 7.5072 H 1 UNK1 0.0619 45 H16 1.0824 5.7283 8.5753 H 1 UNK1 0.0618 46 H17 2.9391 4.9140 9.8845 H 1 UNK1 0.0619 47 H18 3.2815 2.5398 10.1501 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02257 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.2330 -1.4493 2.2378 C.3 1 UNK1 -0.0440 2 C1 -4.1842 -2.5226 2.0995 C.2 1 UNK1 -0.0793 3 C2 -2.9142 -2.2014 2.0996 C.2 1 UNK1 -0.0809 4 C3 -2.5020 -0.7585 2.2380 C.3 1 UNK1 -0.0033 5 C4 -1.0133 -0.4648 2.4341 C.3 1 UNK1 0.0689 6 C5 -0.0715 -1.6405 2.4741 C.2 1 UNK1 0.3129 7 O 0.7341 -1.7997 1.5878 O.2 1 UNK1 -0.2504 8 O1 -0.1275 -2.5109 3.4944 O.3 1 UNK1 -0.4412 9 C6 0.8098 -3.6196 3.4674 C.3 1 UNK1 0.2129 10 C7 2.0493 -3.2311 4.1599 C.1 1 UNK1 0.1123 11 N 3.0059 -2.9314 4.6943 N.1 1 UNK1 -0.1923 12 C8 0.1993 -4.8105 4.1603 C.ar 1 UNK1 0.0103 13 C9 -0.6310 -4.6248 5.2505 C.ar 1 UNK1 -0.0538 14 C10 -1.1930 -5.7151 5.8882 C.ar 1 UNK1 -0.0579 15 C11 -0.9259 -6.9936 5.4377 C.ar 1 UNK1 -0.0193 16 C12 -0.0933 -7.1827 4.3442 C.ar 1 UNK1 0.1288 17 C13 0.4650 -6.0862 3.7024 C.ar 1 UNK1 -0.0116 18 O2 0.1710 -8.4391 3.8992 O.3 1 UNK1 -0.4560 19 C14 1.0771 -8.5834 2.8968 C.ar 1 UNK1 0.1284 20 C15 2.4350 -8.5031 3.1705 C.ar 1 UNK1 -0.0193 21 C16 3.3540 -8.6502 2.1497 C.ar 1 UNK1 -0.0583 22 C17 2.9217 -8.8767 0.8560 C.ar 1 UNK1 -0.0615 23 C18 1.5691 -8.9567 0.5804 C.ar 1 UNK1 -0.0583 24 C19 0.6461 -8.8170 1.5987 C.ar 1 UNK1 -0.0193 25 C20 -1.6868 -0.1443 1.0982 C.3 1 UNK1 -0.0144 26 C21 -1.3525 -1.0420 -0.0948 C.3 1 UNK1 -0.0585 27 C22 -1.9338 1.3289 0.7671 C.3 1 UNK1 -0.0585 28 C23 -4.5965 -3.9655 1.9612 C.3 1 UNK1 -0.0440 29 H -4.7573 -0.4948 2.3240 H 1 UNK1 0.0274 30 H1 -5.8205 -1.6353 3.1125 H 1 UNK1 0.0274 31 H2 -5.8659 -1.4558 1.3751 H 1 UNK1 0.0274 32 H3 -2.1960 -2.9364 2.0049 H 1 UNK1 0.0575 33 H4 -3.4006 -0.4930 2.7547 H 1 UNK1 0.0356 34 H5 -0.4385 0.0914 3.1449 H 1 UNK1 0.0425 35 H6 1.0330 -3.8734 2.4522 H 1 UNK1 0.0948 36 H7 -0.8315 -3.6706 5.5886 H 1 UNK1 0.0622 37 H8 -1.8125 -5.5739 6.7014 H 1 UNK1 0.0619 38 H9 -1.3454 -7.8072 5.9142 H 1 UNK1 0.0654 39 H10 1.0781 -6.2239 2.8838 H 1 UNK1 0.0658 40 H11 2.7581 -8.3336 4.1358 H 1 UNK1 0.0654 41 H12 4.3641 -8.5910 2.3528 H 1 UNK1 0.0619 42 H13 3.6098 -8.9862 0.0947 H 1 UNK1 0.0618 43 H14 1.2488 -9.1209 -0.3868 H 1 UNK1 0.0619 44 H15 -0.3630 -8.8863 1.3942 H 1 UNK1 0.0654 45 H16 -1.1995 -2.0449 0.2453 H 1 UNK1 0.0235 46 H17 -0.4621 -0.6868 -0.5700 H 1 UNK1 0.0235 47 H18 -2.1622 -1.0222 -0.7940 H 1 UNK1 0.0235 48 H19 -2.1578 1.8639 1.6663 H 1 UNK1 0.0235 49 H20 -2.7582 1.4089 0.0897 H 1 UNK1 0.0235 50 H21 -1.0581 1.7443 0.3137 H 1 UNK1 0.0235 51 H22 -5.6640 -4.0349 1.9818 H 1 UNK1 0.0274 52 H23 -4.1865 -4.5328 2.7705 H 1 UNK1 0.0274 53 H24 -4.2317 -4.3533 1.0331 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 28 1 4 3 4 1 5 4 25 1 6 4 5 1 7 5 6 1 8 5 25 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 3 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 18 1 22 18 19 1 23 19 24 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 25 26 1 30 25 27 1 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 9 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 17 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 @MOLECULE FDBD02258 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK1 -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK1 -0.0144 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK1 -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK1 -0.0018 5 C4 6.9643 1.0910 1.0584 C.2 1 UNK1 -0.0587 6 C5 8.0990 1.0462 0.4002 C.2 1 UNK1 0.0569 7 Br 8.2229 0.0530 -1.2042 Br 1 UNK1 -0.0427 8 Br1 9.6099 1.9750 1.0563 Br 1 UNK1 -0.0427 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK1 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK1 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK1 -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK1 -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK1 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK1 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK1 -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK1 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK1 -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK1 -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK1 -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK1 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK1 -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK1 -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK1 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK1 -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK1 -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK1 -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK1 -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK1 -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK1 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK1 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK1 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK1 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK1 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK1 0.0235 35 H6 6.3583 -0.3621 0.0074 H 1 UNK1 0.0357 36 H7 6.8967 1.6331 1.9340 H 1 UNK1 0.0591 37 H8 3.9107 -0.5187 1.8108 H 1 UNK1 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK1 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK1 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK1 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK1 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK1 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK1 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK1 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK1 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK1 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 @MOLECULE FDBD02259 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0433 -0.2589 3.0935 C.3 1 UNK1 -0.0440 2 C1 2.0823 -1.5740 2.3586 C.2 1 UNK1 -0.0793 3 C2 2.5577 -1.6291 1.1392 C.2 1 UNK1 -0.0809 4 C3 2.9547 -0.3616 0.4272 C.3 1 UNK1 -0.0033 5 C4 3.5747 -0.4978 -0.9649 C.3 1 UNK1 0.0688 6 C5 3.7417 -1.8891 -1.5191 C.2 1 UNK1 0.3116 7 O 3.0946 -2.2393 -2.4776 O.2 1 UNK1 -0.2505 8 O1 4.6093 -2.7394 -0.9481 O.3 1 UNK1 -0.4595 9 C6 4.7181 -4.0631 -1.5348 C.3 1 UNK1 0.1230 10 C7 5.7322 -4.8712 -0.7669 C.ar 1 UNK1 0.0657 11 C8 7.0647 -4.8435 -1.1395 C.ar 1 UNK1 0.1680 12 C9 7.9977 -5.5865 -0.4327 C.ar 1 UNK1 0.1670 13 C10 7.5965 -6.3559 0.6454 C.ar 1 UNK1 0.0540 14 C11 8.6106 -7.1635 1.4137 C.3 1 UNK1 0.0779 15 O2 9.1398 -6.3733 2.4803 O.3 1 UNK1 -0.3782 16 C12 10.1159 -7.0492 3.2755 C.3 1 UNK1 0.0369 17 C13 6.2640 -6.3832 1.0183 C.ar 1 UNK1 0.1670 18 C14 5.3318 -5.6364 0.3144 C.ar 1 UNK1 0.1680 19 F 4.0311 -5.6628 0.6787 F 1 UNK1 -0.2020 20 F1 5.8723 -7.1343 2.0707 F 1 UNK1 -0.2020 21 F2 9.2985 -5.5598 -0.7967 F 1 UNK1 -0.2020 22 F3 7.4563 -4.0928 -2.1922 F 1 UNK1 -0.2020 23 C15 2.1487 0.0351 -0.8113 C.3 1 UNK1 -0.0144 24 C16 1.0014 -0.8855 -1.2322 C.3 1 UNK1 -0.0585 25 C17 1.9219 1.5279 -1.0584 C.3 1 UNK1 -0.0585 26 C18 1.5742 -2.8257 3.0265 C.3 1 UNK1 -0.0440 27 H 2.4419 0.5116 2.4672 H 1 UNK1 0.0274 28 H1 2.6289 -0.3316 3.9861 H 1 UNK1 0.0274 29 H2 1.0314 -0.0230 3.3491 H 1 UNK1 0.0274 30 H3 2.6604 -2.5405 0.6661 H 1 UNK1 0.0575 31 H4 3.2355 0.1276 1.3365 H 1 UNK1 0.0356 32 H5 4.4690 -0.1434 -1.4334 H 1 UNK1 0.0425 33 H6 5.0294 -3.9766 -2.5549 H 1 UNK1 0.0750 34 H7 3.7669 -4.5513 -1.4923 H 1 UNK1 0.0750 35 H8 9.4044 -7.4556 0.7584 H 1 UNK1 0.0612 36 H9 8.1406 -8.0365 1.8159 H 1 UNK1 0.0612 37 H10 10.4616 -6.3948 4.0482 H 1 UNK1 0.0524 38 H11 10.9404 -7.3390 2.6581 H 1 UNK1 0.0524 39 H12 9.6766 -7.9200 3.7156 H 1 UNK1 0.0524 40 H13 1.2615 -1.9008 -1.0170 H 1 UNK1 0.0235 41 H14 0.8242 -0.7775 -2.2819 H 1 UNK1 0.0235 42 H15 0.1161 -0.6219 -0.6921 H 1 UNK1 0.0235 43 H16 2.7791 2.0780 -0.7305 H 1 UNK1 0.0235 44 H17 1.0600 1.8526 -0.5139 H 1 UNK1 0.0235 45 H18 1.7680 1.6971 -2.1037 H 1 UNK1 0.0235 46 H19 1.2276 -2.5892 4.0108 H 1 UNK1 0.0274 47 H20 2.3659 -3.5427 3.0899 H 1 UNK1 0.0274 48 H21 0.7683 -3.2340 2.4531 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 26 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 6 1 8 5 23 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 18 ar 14 10 11 ar 15 11 12 ar 16 11 22 1 17 12 13 ar 18 12 21 1 19 13 14 1 20 13 17 ar 21 14 15 1 22 15 16 1 23 17 18 ar 24 17 20 1 25 18 19 1 26 23 24 1 27 23 25 1 28 1 27 1 29 1 28 1 30 1 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 9 33 1 35 9 34 1 36 14 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 24 40 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1 @MOLECULE FDBD02260 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0852 2.3139 0.8989 C.3 1 UNK1 -0.0440 2 C1 -2.5446 3.2696 1.9697 C.2 1 UNK1 -0.0793 3 C2 -2.0741 3.1638 3.1877 C.2 1 UNK1 -0.0809 4 C3 -1.0735 2.0864 3.5181 C.3 1 UNK1 -0.0033 5 C4 -0.4105 2.1366 4.8960 C.3 1 UNK1 0.0688 6 C5 -0.8079 3.2597 5.8190 C.2 1 UNK1 0.3116 7 O -1.4108 3.0194 6.8381 O.2 1 UNK1 -0.2505 8 O1 -0.4921 4.5269 5.5089 O.3 1 UNK1 -0.4596 9 C6 -0.9067 5.5573 6.4441 C.3 1 UNK1 0.1178 10 C7 -0.4682 6.9055 5.9329 C.ar 1 UNK1 -0.0074 11 C8 0.2138 7.0019 4.7342 C.ar 1 UNK1 -0.0549 12 C9 0.6159 8.2384 4.2654 C.ar 1 UNK1 -0.0585 13 C10 0.3358 9.3788 4.9950 C.ar 1 UNK1 -0.0502 14 C11 0.7747 10.7269 4.4841 C.3 1 UNK1 -0.0397 15 C12 -0.3472 9.2826 6.1927 C.ar 1 UNK1 -0.0556 16 C13 -0.7528 8.0461 6.6598 C.ar 1 UNK1 -0.0438 17 C14 -1.4975 7.9412 7.9657 C.3 1 UNK1 -0.0393 18 C15 -1.4613 1.0672 4.5913 C.3 1 UNK1 -0.0144 19 C16 -2.8353 1.2198 5.2469 C.3 1 UNK1 -0.0585 20 C17 -0.9731 -0.3713 4.4087 C.3 1 UNK1 -0.0585 21 C18 -3.5451 4.3470 1.6393 C.3 1 UNK1 -0.0440 22 H -1.3807 1.6243 1.3147 H 1 UNK1 0.0274 23 H1 -1.6216 2.8628 0.1060 H 1 UNK1 0.0274 24 H2 -2.9271 1.7761 0.5157 H 1 UNK1 0.0274 25 H3 -2.3887 3.8183 3.9210 H 1 UNK1 0.0575 26 H4 -0.7205 2.0269 2.5098 H 1 UNK1 0.0356 27 H5 0.5987 2.1268 5.2514 H 1 UNK1 0.0425 28 H6 -0.4581 5.3745 7.3982 H 1 UNK1 0.0749 29 H7 -1.9721 5.5423 6.5421 H 1 UNK1 0.0749 30 H8 0.4227 6.1506 4.1894 H 1 UNK1 0.0622 31 H9 1.1252 8.3104 3.3707 H 1 UNK1 0.0620 32 H10 1.2846 10.6060 3.5512 H 1 UNK1 0.0278 33 H11 1.4338 11.1803 5.1947 H 1 UNK1 0.0278 34 H12 -0.0826 11.3515 4.3437 H 1 UNK1 0.0278 35 H13 -0.5544 10.1337 6.7383 H 1 UNK1 0.0623 36 H14 -1.7277 6.9152 8.1636 H 1 UNK1 0.0278 37 H15 -2.4049 8.5050 7.9051 H 1 UNK1 0.0278 38 H16 -0.8887 8.3289 8.7556 H 1 UNK1 0.0278 39 H17 -3.0791 2.2586 5.3265 H 1 UNK1 0.0235 40 H18 -2.8152 0.7824 6.2232 H 1 UNK1 0.0235 41 H19 -3.5724 0.7251 4.6495 H 1 UNK1 0.0235 42 H20 -0.0090 -0.3646 3.9446 H 1 UNK1 0.0235 43 H21 -1.6630 -0.9063 3.7901 H 1 UNK1 0.0235 44 H22 -0.9058 -0.8491 5.3637 H 1 UNK1 0.0235 45 H23 -3.8135 4.2796 0.6057 H 1 UNK1 0.0274 46 H24 -3.1133 5.3065 1.8338 H 1 UNK1 0.0274 47 H25 -4.4188 4.2199 2.2437 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 21 1 4 3 4 1 5 4 18 1 6 4 5 1 7 5 6 1 8 5 18 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 16 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 18 13 15 ar 19 15 16 ar 20 16 17 1 21 18 19 1 22 18 20 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 9 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @MOLECULE FDBD02261 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.6051 0.6401 -5.2519 C.3 1 UNK1 -0.0618 2 C1 -6.4676 -0.8703 -5.0495 C.3 1 UNK1 -0.0372 3 C2 -5.7237 -1.1396 -3.7669 C.2 1 UNK1 -0.0809 4 C3 -6.3046 -1.8060 -2.8003 C.2 1 UNK1 -0.0245 5 C4 -7.7565 -2.1925 -2.9181 C.3 1 UNK1 -0.0394 6 C5 -5.5211 -2.1863 -1.5704 C.3 1 UNK1 0.1838 7 C6 -6.0750 -1.4864 -0.3999 C.1 1 UNK1 -0.0569 8 C7 -6.5167 -0.9281 0.5336 C.1 1 UNK1 -0.1152 9 O -5.6108 -3.6207 -1.3638 O.3 1 UNK1 -0.4436 10 C8 -4.5660 -4.2171 -0.7683 C.2 1 UNK1 0.3128 11 O1 -3.6083 -3.5622 -0.4308 O.2 1 UNK1 -0.2504 12 C9 -4.5875 -5.7034 -0.5205 C.3 1 UNK1 0.0689 13 C10 -4.2168 -6.1914 0.8814 C.3 1 UNK1 -0.0033 14 C11 -3.8580 -5.1489 1.9088 C.2 1 UNK1 -0.0809 15 C12 -3.3716 -5.5132 3.0693 C.2 1 UNK1 -0.0793 16 C13 -3.1709 -6.9747 3.3770 C.3 1 UNK1 -0.0440 17 C14 -3.0128 -4.4707 4.0967 C.3 1 UNK1 -0.0440 18 C15 -5.6716 -6.2487 0.4113 C.3 1 UNK1 -0.0144 19 C16 -6.6509 -5.2431 1.0203 C.3 1 UNK1 -0.0585 20 C17 -6.2555 -7.6251 0.0866 C.3 1 UNK1 -0.0585 21 H -7.1333 0.8313 -6.1626 H 1 UNK1 0.0233 22 H1 -5.6325 1.0830 -5.3040 H 1 UNK1 0.0233 23 H2 -7.1457 1.0623 -4.4307 H 1 UNK1 0.0233 24 H3 -5.9270 -1.2924 -5.8707 H 1 UNK1 0.0305 25 H4 -7.4403 -1.3132 -4.9974 H 1 UNK1 0.0305 26 H5 -4.7566 -0.7990 -3.6501 H 1 UNK1 0.0573 27 H6 -8.1447 -1.8407 -3.8511 H 1 UNK1 0.0276 28 H7 -8.3089 -1.7535 -2.1137 H 1 UNK1 0.0276 29 H8 -7.8468 -3.2577 -2.8732 H 1 UNK1 0.0276 30 H9 -4.4961 -1.9080 -1.7003 H 1 UNK1 0.0924 31 H10 -6.8907 -0.4554 1.3240 H 1 UNK1 0.1229 32 H11 -4.2579 -5.9301 -1.5129 H 1 UNK1 0.0425 33 H12 -3.5203 -6.9011 1.2765 H 1 UNK1 0.0356 34 H13 -3.9955 -4.1480 1.6981 H 1 UNK1 0.0575 35 H14 -3.4783 -7.5616 2.5368 H 1 UNK1 0.0274 36 H15 -3.7554 -7.2427 4.2322 H 1 UNK1 0.0274 37 H16 -2.1365 -7.1576 3.5805 H 1 UNK1 0.0274 38 H17 -3.2217 -3.4971 3.7050 H 1 UNK1 0.0274 39 H18 -1.9715 -4.5448 4.3314 H 1 UNK1 0.0274 40 H19 -3.5905 -4.6299 4.9832 H 1 UNK1 0.0274 41 H20 -6.1436 -4.3198 1.2075 H 1 UNK1 0.0235 42 H21 -7.0353 -5.6318 1.9401 H 1 UNK1 0.0235 43 H22 -7.4586 -5.0745 0.3391 H 1 UNK1 0.0235 44 H23 -5.4918 -8.2469 -0.3318 H 1 UNK1 0.0235 45 H24 -7.0532 -7.5169 -0.6183 H 1 UNK1 0.0235 46 H25 -6.6299 -8.0742 0.9828 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 6 7 1 7 6 9 1 8 7 8 3 9 9 10 1 10 10 11 2 11 10 12 1 12 12 18 1 13 12 13 1 14 13 14 1 15 13 18 1 16 14 15 2 17 15 16 1 18 15 17 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 8 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 17 40 1 41 19 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 @MOLECULE FDBD02262 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK1 -0.1188 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK1 -0.1008 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK1 0.0373 4 C3 1.3959 1.9894 -0.0006 C.2 1 UNK1 0.0093 5 C4 2.0432 2.3457 -1.1008 C.2 1 UNK1 -0.0249 6 C5 1.4693 2.2843 -2.4928 C.3 1 UNK1 -0.0396 7 C6 3.4343 2.8218 -0.7649 C.3 1 UNK1 0.1315 8 C7 3.5536 2.7016 0.7646 C.3 1 UNK1 0.0512 9 C8 2.2063 2.1657 1.1994 C.2 1 UNK1 0.1640 10 O 1.8654 1.9201 2.3377 O.2 1 UNK1 -0.2922 11 O1 3.6051 4.2037 -1.1765 O.3 1 UNK1 -0.4562 12 C9 4.8421 4.5855 -1.5311 C.2 1 UNK1 0.3119 13 O2 5.7521 3.7913 -1.4985 O.2 1 UNK1 -0.2505 14 C10 5.0960 6.0048 -1.9696 C.3 1 UNK1 0.0689 15 C11 5.9355 6.8900 -1.0464 C.3 1 UNK1 -0.0011 16 C12 6.4453 6.2760 0.2320 C.2 1 UNK1 -0.0499 17 C13 7.0236 7.0307 1.1379 C.2 1 UNK1 0.1029 18 Cl 7.2009 8.7356 0.8629 Cl 1 UNK1 -0.0708 19 Cl1 7.6109 6.3234 2.6105 Cl 1 UNK1 -0.0708 20 C14 6.5272 6.3779 -2.3611 C.3 1 UNK1 -0.0143 21 C15 7.5912 5.2816 -2.2774 C.3 1 UNK1 -0.0585 22 C16 6.7087 7.3887 -3.4953 C.3 1 UNK1 -0.0585 23 H 0.0315 -2.1718 -0.0098 H 1 UNK1 0.1228 24 H1 -0.5187 1.8129 0.8904 H 1 UNK1 0.0447 25 H2 -0.5354 1.8223 -0.8567 H 1 UNK1 0.0447 26 H3 0.4676 1.9107 -2.4494 H 1 UNK1 0.0276 27 H4 2.0668 1.6336 -3.0965 H 1 UNK1 0.0276 28 H5 1.4660 3.2650 -2.9208 H 1 UNK1 0.0276 29 H6 4.1837 2.2468 -1.2675 H 1 UNK1 0.0786 30 H7 3.7430 3.6573 1.2070 H 1 UNK1 0.0385 31 H8 4.3631 2.0696 1.0648 H 1 UNK1 0.0385 32 H9 4.1366 6.0918 -2.4352 H 1 UNK1 0.0425 33 H10 5.8069 7.8531 -0.5983 H 1 UNK1 0.0357 34 H11 6.3400 5.2625 0.3955 H 1 UNK1 0.0598 35 H12 7.3711 4.6330 -1.4554 H 1 UNK1 0.0235 36 H13 8.5527 5.7281 -2.1319 H 1 UNK1 0.0235 37 H14 7.5939 4.7171 -3.1864 H 1 UNK1 0.0235 38 H15 5.9162 8.1069 -3.4633 H 1 UNK1 0.0235 39 H16 6.6891 6.8776 -4.4351 H 1 UNK1 0.0235 40 H17 7.6478 7.8886 -3.3807 H 1 UNK1 0.0235 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 @MOLECULE FDBD02263 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK1 -0.1188 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK1 -0.1008 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK1 0.0373 4 C3 1.3959 1.9894 -0.0006 C.2 1 UNK1 0.0093 5 C4 2.0432 2.3457 -1.1008 C.2 1 UNK1 -0.0249 6 C5 1.4693 2.2843 -2.4928 C.3 1 UNK1 -0.0396 7 C6 3.4343 2.8218 -0.7649 C.3 1 UNK1 0.1315 8 C7 3.5536 2.7016 0.7646 C.3 1 UNK1 0.0512 9 C8 2.2063 2.1657 1.1994 C.2 1 UNK1 0.1640 10 O 1.8654 1.9201 2.3377 O.2 1 UNK1 -0.2922 11 O1 3.6051 4.2037 -1.1765 O.3 1 UNK1 -0.4562 12 C9 4.8421 4.5855 -1.5311 C.2 1 UNK1 0.3119 13 O2 5.7521 3.7913 -1.4985 O.2 1 UNK1 -0.2505 14 C10 5.0960 6.0048 -1.9696 C.3 1 UNK1 0.0689 15 C11 5.4483 6.2374 -3.4402 C.3 1 UNK1 -0.0011 16 C12 4.9410 7.5011 -4.0858 C.2 1 UNK1 -0.0499 17 C13 5.0667 7.6727 -5.3818 C.2 1 UNK1 0.1029 18 Cl 5.8173 6.4437 -6.3512 Cl 1 UNK1 -0.0708 19 Cl1 4.4823 9.1284 -6.1254 Cl 1 UNK1 -0.0708 20 C14 6.5268 6.3774 -2.3631 C.3 1 UNK1 -0.0143 21 C15 7.0077 7.7898 -2.0242 C.3 1 UNK1 -0.0585 22 C16 7.5904 5.2805 -2.2816 C.3 1 UNK1 -0.0585 23 H 0.0315 -2.1718 -0.0098 H 1 UNK1 0.1228 24 H1 -0.5187 1.8129 0.8904 H 1 UNK1 0.0447 25 H2 -0.5354 1.8223 -0.8567 H 1 UNK1 0.0447 26 H3 0.4676 1.9107 -2.4494 H 1 UNK1 0.0276 27 H4 2.0668 1.6336 -3.0965 H 1 UNK1 0.0276 28 H5 1.4660 3.2650 -2.9208 H 1 UNK1 0.0276 29 H6 4.1837 2.2468 -1.2675 H 1 UNK1 0.0786 30 H7 3.7430 3.6573 1.2070 H 1 UNK1 0.0385 31 H8 4.3631 2.0696 1.0648 H 1 UNK1 0.0385 32 H9 4.3689 6.4032 -1.2932 H 1 UNK1 0.0425 33 H10 5.3479 5.6701 -4.3418 H 1 UNK1 0.0357 34 H11 4.4948 8.2317 -3.5095 H 1 UNK1 0.0598 35 H12 6.1908 8.4753 -2.1116 H 1 UNK1 0.0235 36 H13 7.7857 8.0738 -2.7016 H 1 UNK1 0.0235 37 H14 7.3829 7.8080 -1.0223 H 1 UNK1 0.0235 38 H15 7.1514 4.3384 -2.5360 H 1 UNK1 0.0235 39 H16 7.9804 5.2351 -1.2862 H 1 UNK1 0.0235 40 H17 8.3832 5.5009 -2.9656 H 1 UNK1 0.0235 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 @MOLECULE FDBD02264 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK1 -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK1 -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK1 -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK1 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK1 -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK1 -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK1 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK1 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK1 -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK1 -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK1 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK1 0.0659 15 C10 2.4358 -0.7103 6.4666 C.ar 1 UNK1 0.1706 16 C11 3.0384 -1.4533 7.4694 C.ar 1 UNK1 0.1968 17 C12 4.3750 -1.8033 7.3639 C.ar 1 UNK1 0.1991 18 C13 5.1080 -1.4099 6.2556 C.ar 1 UNK1 0.1968 19 C14 4.5023 -0.6718 5.2511 C.ar 1 UNK1 0.1706 20 F 5.2166 -0.2885 4.1703 F 1 UNK1 -0.2019 21 F1 6.4112 -1.7506 6.1517 F 1 UNK1 -0.1993 22 F2 4.9634 -2.5272 8.3412 F 1 UNK1 -0.1993 23 F3 2.3230 -1.8359 8.5497 F 1 UNK1 -0.1993 24 F4 1.1327 -0.3686 6.5695 F 1 UNK1 -0.2019 25 H -1.0194 1.8680 0.1730 H 1 UNK1 0.0235 26 H1 0.3352 1.8925 -0.9305 H 1 UNK1 0.0235 27 H2 0.6136 1.8868 0.7945 H 1 UNK1 0.0235 28 H3 -2.1048 -0.0924 -0.3591 H 1 UNK1 0.0235 29 H4 -1.3477 -1.6554 -0.1672 H 1 UNK1 0.0235 30 H5 -1.1313 -0.7559 -1.6495 H 1 UNK1 0.0235 31 H6 2.3016 -0.3873 -0.6047 H 1 UNK1 0.0357 32 H7 0.8194 -2.7919 -0.6595 H 1 UNK1 0.0598 33 H8 0.4269 -1.4700 1.8656 H 1 UNK1 0.0425 34 H9 1.7371 1.0948 4.6920 H 1 UNK1 0.0750 35 H10 3.2419 1.1193 3.8043 H 1 UNK1 0.0750 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 15 24 1 19 16 17 ar 20 16 23 1 21 17 18 ar 22 17 22 1 23 18 19 ar 24 18 21 1 25 19 20 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 3 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 9 33 1 35 13 34 1 36 13 35 1 @MOLECULE FDBD02265 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.6337 1.6313 2.3069 C.3 1 UNK1 -0.0585 2 C1 -1.5173 0.1247 2.0670 C.3 1 UNK1 -0.0143 3 C2 -2.8263 -0.5935 1.7330 C.3 1 UNK1 -0.0585 4 C3 -0.2396 -0.3876 1.3991 C.3 1 UNK1 -0.0011 5 C4 0.8078 0.6304 1.0279 C.2 1 UNK1 -0.0499 6 C5 1.1748 0.7678 -0.2256 C.2 1 UNK1 0.1029 7 Cl 0.4533 -0.2231 -1.4549 Cl 1 UNK1 -0.0708 8 Cl1 2.3813 1.9405 -0.6532 Cl 1 UNK1 -0.0708 9 C6 -0.4798 -0.6433 2.8883 C.3 1 UNK1 0.0689 10 C7 0.3492 0.1420 3.8717 C.2 1 UNK1 0.3129 11 O 0.1814 1.3329 3.9879 O.2 1 UNK1 -0.2504 12 O1 1.2740 -0.4815 4.6185 O.3 1 UNK1 -0.4396 13 C8 2.0354 0.3378 5.5445 C.3 1 UNK1 0.2293 14 C9 1.3423 0.3846 6.8423 C.1 1 UNK1 0.1139 15 N 0.8074 0.4207 7.8438 N.1 1 UNK1 -0.1922 16 C10 3.4080 -0.2562 5.7293 C.ar 1 UNK1 0.0995 17 C11 4.4551 0.5552 6.1195 C.ar 1 UNK1 -0.0355 18 C12 5.7167 0.0018 6.2878 C.ar 1 UNK1 -0.0549 19 C13 5.8795 -1.3532 6.0564 C.ar 1 UNK1 0.0004 20 C14 4.7814 -2.1087 5.6661 C.ar 1 UNK1 0.2208 21 N1 3.5929 -1.5458 5.5214 N.ar 1 UNK1 -0.2127 22 O2 4.9278 -3.4377 5.4358 O.3 1 UNK1 -0.4380 23 C15 3.8584 -4.1232 4.9529 C.ar 1 UNK1 0.1304 24 C16 3.5065 -4.0099 3.6156 C.ar 1 UNK1 -0.0193 25 C17 2.4192 -4.7081 3.1272 C.ar 1 UNK1 -0.0583 26 C18 1.6819 -5.5195 3.9697 C.ar 1 UNK1 -0.0615 27 C19 2.0302 -5.6338 5.3029 C.ar 1 UNK1 -0.0583 28 C20 3.1200 -4.9422 5.7951 C.ar 1 UNK1 -0.0193 29 H -2.5706 1.8463 2.7769 H 1 UNK1 0.0235 30 H1 -1.5776 2.1469 1.3710 H 1 UNK1 0.0235 31 H2 -0.8343 1.9544 2.9405 H 1 UNK1 0.0235 32 H3 -3.6317 -0.1334 2.2664 H 1 UNK1 0.0235 33 H4 -2.7515 -1.6222 2.0179 H 1 UNK1 0.0235 34 H5 -3.0112 -0.5272 0.6812 H 1 UNK1 0.0235 35 H6 -0.0230 -1.0025 0.5506 H 1 UNK1 0.0357 36 H7 1.2367 1.2195 1.7587 H 1 UNK1 0.0598 37 H8 -0.5009 -1.5112 3.5137 H 1 UNK1 0.0425 38 H9 2.1257 1.3292 5.1523 H 1 UNK1 0.0964 39 H10 4.3012 1.5623 6.2842 H 1 UNK1 0.0637 40 H11 6.5152 0.5872 6.5788 H 1 UNK1 0.0620 41 H12 6.8044 -1.7961 6.1723 H 1 UNK1 0.0671 42 H13 4.0566 -3.4045 2.9863 H 1 UNK1 0.0654 43 H14 2.1570 -4.6240 2.1326 H 1 UNK1 0.0619 44 H15 0.8702 -6.0407 3.6028 H 1 UNK1 0.0618 45 H16 1.4755 -6.2363 5.9308 H 1 UNK1 0.0619 46 H17 3.3847 -5.0346 6.7883 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 16 1 16 14 15 3 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 9 37 1 40 13 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 27 45 1 48 28 46 1 @MOLECULE FDBD02266 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9526 -1.9745 -3.1251 C.3 1 UNK1 -0.0585 2 C1 0.8964 -1.9260 -2.0192 C.3 1 UNK1 -0.0156 3 C2 0.2151 -3.2579 -1.6985 C.3 1 UNK1 -0.0585 4 C3 1.1310 -0.9550 -0.8603 C.3 1 UNK1 0.0677 5 C4 2.3847 -0.1195 -0.8955 C.2 1 UNK1 0.3128 6 O 2.3069 1.0861 -0.9132 O.2 1 UNK1 -0.2504 7 O1 3.5878 -0.7147 -0.9073 O.3 1 UNK1 -0.4412 8 C5 4.7519 0.1525 -0.9414 C.3 1 UNK1 0.2129 9 C6 5.1697 0.4674 0.4345 C.1 1 UNK1 0.1123 10 N 5.4921 0.7104 1.4963 N.1 1 UNK1 -0.1923 11 C7 5.8773 -0.5455 -1.6608 C.ar 1 UNK1 0.0103 12 C8 6.0300 -1.9147 -1.5406 C.ar 1 UNK1 -0.0538 13 C9 7.0610 -2.5581 -2.1996 C.ar 1 UNK1 -0.0579 14 C10 7.9420 -1.8343 -2.9798 C.ar 1 UNK1 -0.0193 15 C11 7.7910 -0.4606 -3.1020 C.ar 1 UNK1 0.1288 16 C12 6.7518 0.1820 -2.4440 C.ar 1 UNK1 -0.0116 17 O2 8.6561 0.2536 -3.8687 O.3 1 UNK1 -0.4560 18 C13 8.4296 1.5855 -4.0143 C.ar 1 UNK1 0.1284 19 C14 8.8077 2.4683 -3.0127 C.ar 1 UNK1 -0.0193 20 C15 8.5761 3.8218 -3.1631 C.ar 1 UNK1 -0.0583 21 C16 7.9678 4.2971 -4.3103 C.ar 1 UNK1 -0.0615 22 C17 7.5896 3.4195 -5.3096 C.ar 1 UNK1 -0.0583 23 C18 7.8249 2.0658 -5.1671 C.ar 1 UNK1 -0.0193 24 C19 0.0526 -0.6550 -1.9034 C.3 1 UNK1 -0.0156 25 C20 0.3296 0.4703 -2.9023 C.3 1 UNK1 -0.0585 26 C21 -1.4077 -0.8131 -1.4753 C.3 1 UNK1 -0.0585 27 H 1.6619 -2.6909 -3.8648 H 1 UNK1 0.0235 28 H1 2.8954 -2.2574 -2.7057 H 1 UNK1 0.0235 29 H2 2.0391 -1.0091 -3.5783 H 1 UNK1 0.0235 30 H3 0.1159 -3.8328 -2.5954 H 1 UNK1 0.0235 31 H4 -0.7541 -3.0723 -1.2848 H 1 UNK1 0.0235 32 H5 0.8070 -3.8001 -0.9910 H 1 UNK1 0.0235 33 H6 1.1501 -1.0395 0.2062 H 1 UNK1 0.0424 34 H7 4.5070 1.0582 -1.4559 H 1 UNK1 0.0948 35 H8 5.3732 -2.4571 -0.9580 H 1 UNK1 0.0622 36 H9 7.1727 -3.5800 -2.1087 H 1 UNK1 0.0619 37 H10 8.7117 -2.3150 -3.4712 H 1 UNK1 0.0654 38 H11 6.6326 1.2026 -2.5398 H 1 UNK1 0.0658 39 H12 9.2615 2.1140 -2.1562 H 1 UNK1 0.0654 40 H13 8.8573 4.4788 -2.4186 H 1 UNK1 0.0619 41 H14 7.7958 5.3086 -4.4208 H 1 UNK1 0.0618 42 H15 7.1311 3.7761 -6.1626 H 1 UNK1 0.0619 43 H16 7.5512 1.4122 -5.9174 H 1 UNK1 0.0654 44 H17 1.3742 0.4933 -3.1330 H 1 UNK1 0.0235 45 H18 0.0381 1.4067 -2.4745 H 1 UNK1 0.0235 46 H19 -0.2298 0.2979 -3.7980 H 1 UNK1 0.0235 47 H20 -1.4900 -1.6226 -0.7804 H 1 UNK1 0.0235 48 H21 -2.0112 -1.0181 -2.3348 H 1 UNK1 0.0235 49 H22 -1.7432 0.0908 -1.0113 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 24 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 24 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 9 10 3 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 17 1 20 17 18 1 21 18 23 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 24 25 1 28 24 26 1 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 3 32 1 35 4 33 1 36 8 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 16 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @MOLECULE FDBD02267 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1231 2.5672 1.7662 C.3 1 UNK1 -0.0616 2 C1 3.5469 1.1504 1.7265 C.3 1 UNK1 -0.0297 3 C2 3.6045 0.6164 0.2939 C.3 1 UNK1 -0.0616 4 C3 4.3669 0.2405 2.6433 C.3 1 UNK1 0.0838 5 C4 4.3102 0.7665 4.0544 C.ar 1 UNK1 -0.0334 6 C5 3.0939 0.8771 4.7021 C.ar 1 UNK1 -0.0564 7 C6 3.0413 1.3594 5.9963 C.ar 1 UNK1 -0.0431 8 C7 4.2061 1.7316 6.6435 C.ar 1 UNK1 0.0410 9 C8 5.4230 1.6207 5.9947 C.ar 1 UNK1 -0.0431 10 C9 5.4750 1.1329 4.7025 C.ar 1 UNK1 -0.0564 11 Cl 4.1406 2.3380 8.2688 Cl 1 UNK1 -0.0835 12 C10 3.7994 -1.1550 2.6042 C.2 1 UNK1 0.3164 13 O 3.3908 -1.6696 3.6181 O.2 1 UNK1 -0.2501 14 O1 3.7478 -1.8262 1.4429 O.3 1 UNK1 -0.4410 15 C11 3.1886 -3.1657 1.4800 C.3 1 UNK1 0.2129 16 C12 1.7366 -3.0978 1.2478 C.1 1 UNK1 0.1123 17 N 0.6161 -3.0455 1.0685 N.1 1 UNK1 -0.1923 18 C13 3.8301 -4.0078 0.4074 C.ar 1 UNK1 0.0103 19 C14 4.1890 -3.4344 -0.7988 C.ar 1 UNK1 -0.0538 20 C15 4.7781 -4.2039 -1.7847 C.ar 1 UNK1 -0.0579 21 C16 5.0093 -5.5486 -1.5673 C.ar 1 UNK1 -0.0193 22 C17 4.6502 -6.1263 -0.3581 C.ar 1 UNK1 0.1288 23 C18 4.0643 -5.3503 0.6320 C.ar 1 UNK1 -0.0116 24 O2 4.8765 -7.4486 -0.1418 O.3 1 UNK1 -0.4560 25 C19 4.4116 -7.9949 1.0123 C.ar 1 UNK1 0.1284 26 C20 3.1273 -8.5173 1.0659 C.ar 1 UNK1 -0.0193 27 C21 2.6571 -9.0721 2.2404 C.ar 1 UNK1 -0.0583 28 C22 3.4650 -9.1067 3.3620 C.ar 1 UNK1 -0.0615 29 C23 4.7451 -8.5864 3.3114 C.ar 1 UNK1 -0.0583 30 C24 5.2225 -8.0365 2.1375 C.ar 1 UNK1 -0.0193 31 H 3.5496 3.2035 1.1250 H 1 UNK1 0.0233 32 H1 5.1398 2.5482 1.4332 H 1 UNK1 0.0233 33 H2 4.0828 2.9407 2.7681 H 1 UNK1 0.0233 34 H3 2.5302 1.1694 2.0595 H 1 UNK1 0.0306 35 H4 4.6212 0.5974 -0.0391 H 1 UNK1 0.0233 36 H5 3.0310 1.2527 -0.3473 H 1 UNK1 0.0233 37 H6 3.2016 -0.3744 0.2661 H 1 UNK1 0.0233 38 H7 5.3836 0.2215 2.3103 H 1 UNK1 0.0465 39 H8 2.2251 0.5995 4.2192 H 1 UNK1 0.0621 40 H9 2.1333 1.4419 6.4798 H 1 UNK1 0.0632 41 H10 6.2917 1.9021 6.4755 H 1 UNK1 0.0632 42 H11 6.3835 1.0422 4.2214 H 1 UNK1 0.0621 43 H12 3.3765 -3.6043 2.4377 H 1 UNK1 0.0948 44 H13 4.0167 -2.4303 -0.9632 H 1 UNK1 0.0622 45 H14 5.0454 -3.7736 -2.6838 H 1 UNK1 0.0619 46 H15 5.4487 -6.1228 -2.3037 H 1 UNK1 0.0654 47 H16 3.8038 -5.7759 1.5353 H 1 UNK1 0.0658 48 H17 2.5239 -8.4914 0.2291 H 1 UNK1 0.0654 49 H18 1.7021 -9.4611 2.2807 H 1 UNK1 0.0619 50 H19 3.1119 -9.5216 4.2385 H 1 UNK1 0.0618 51 H20 5.3444 -8.6089 4.1513 H 1 UNK1 0.0619 52 H21 6.1813 -7.6570 2.0974 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 15 18 1 18 16 17 3 19 18 23 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 22 24 1 26 24 25 1 27 25 30 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 1 31 1 34 1 32 1 35 1 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 6 39 1 42 7 40 1 43 9 41 1 44 10 42 1 45 15 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 29 51 1 54 30 52 1 @MOLECULE FDBD02268 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.4623 -0.4426 1.8965 C.3 1 UNK1 -0.0616 2 C1 -2.8452 -1.8287 1.6999 C.3 1 UNK1 -0.0297 3 C2 -1.6359 -1.9844 2.6242 C.3 1 UNK1 -0.0616 4 C3 -3.8838 -2.9014 2.0339 C.3 1 UNK1 0.0838 5 C4 -5.0749 -2.7481 1.1235 C.ar 1 UNK1 -0.0334 6 C5 -4.9168 -2.8575 -0.2455 C.ar 1 UNK1 -0.0564 7 C6 -6.0088 -2.7169 -1.0810 C.ar 1 UNK1 -0.0431 8 C7 -7.2604 -2.4668 -0.5469 C.ar 1 UNK1 0.0410 9 C8 -7.4180 -2.3574 0.8232 C.ar 1 UNK1 -0.0431 10 C9 -6.3261 -2.5038 1.6580 C.ar 1 UNK1 -0.0564 11 Cl -8.6324 -2.2896 -1.5957 Cl 1 UNK1 -0.0835 12 C10 -3.2759 -4.2667 1.8402 C.2 1 UNK1 0.3164 13 O -3.7602 -5.0363 1.0445 O.2 1 UNK1 -0.2501 14 O1 -2.1965 -4.6278 2.5516 O.3 1 UNK1 -0.4410 15 C11 -1.6645 -5.9577 2.3131 C.3 1 UNK1 0.2129 16 C12 -2.3096 -6.9152 3.2261 C.1 1 UNK1 0.1123 17 N -2.8074 -7.6542 3.9308 N.1 1 UNK1 -0.1923 18 C13 -0.1773 -5.9549 2.5568 C.ar 1 UNK1 0.0103 19 C14 0.3467 -5.2470 3.6230 C.ar 1 UNK1 -0.0538 20 C15 1.7105 -5.2428 3.8497 C.ar 1 UNK1 -0.0579 21 C16 2.5536 -5.9458 3.0108 C.ar 1 UNK1 -0.0193 22 C17 2.0305 -6.6568 1.9405 C.ar 1 UNK1 0.1288 23 C18 0.6606 -6.6640 1.7185 C.ar 1 UNK1 -0.0116 24 O2 2.8575 -7.3490 1.1139 O.3 1 UNK1 -0.4560 25 C19 2.3147 -7.9410 0.0178 C.ar 1 UNK1 0.1284 26 C20 2.2118 -7.2366 -1.1733 C.ar 1 UNK1 -0.0193 27 C21 1.6595 -7.8407 -2.2860 C.ar 1 UNK1 -0.0583 28 C22 1.2091 -9.1460 -2.2136 C.ar 1 UNK1 -0.0615 29 C23 1.3102 -9.8500 -1.0279 C.ar 1 UNK1 -0.0583 30 C24 1.8677 -9.2528 0.0860 C.ar 1 UNK1 -0.0193 31 H -2.7360 0.3076 1.6629 H 1 UNK1 0.0233 32 H1 -3.7745 -0.3322 2.9140 H 1 UNK1 0.0233 33 H2 -4.3080 -0.3338 1.2501 H 1 UNK1 0.0233 34 H3 -2.5330 -1.9390 0.6824 H 1 UNK1 0.0306 35 H4 -1.9481 -1.8741 3.6417 H 1 UNK1 0.0233 36 H5 -0.9095 -1.2342 2.3907 H 1 UNK1 0.0233 37 H6 -1.2043 -2.9538 2.4867 H 1 UNK1 0.0233 38 H7 -4.1960 -2.7911 3.0514 H 1 UNK1 0.0465 39 H8 -3.9832 -3.0442 -0.6437 H 1 UNK1 0.0621 40 H9 -5.8906 -2.7984 -2.1030 H 1 UNK1 0.0632 41 H10 -8.3506 -2.1665 1.2219 H 1 UNK1 0.0632 42 H11 -6.4450 -2.4307 2.6805 H 1 UNK1 0.0621 43 H12 -1.8595 -6.2436 1.3006 H 1 UNK1 0.0948 44 H13 -0.2814 -4.7209 4.2505 H 1 UNK1 0.0622 45 H14 2.0991 -4.7141 4.6462 H 1 UNK1 0.0619 46 H15 3.5716 -5.9420 3.1802 H 1 UNK1 0.0654 47 H16 0.2683 -7.1987 0.9278 H 1 UNK1 0.0658 48 H17 2.5476 -6.2623 -1.2278 H 1 UNK1 0.0654 49 H18 1.5830 -7.3173 -3.1721 H 1 UNK1 0.0619 50 H19 0.7968 -9.5955 -3.0460 H 1 UNK1 0.0618 51 H20 0.9689 -10.8225 -0.9750 H 1 UNK1 0.0619 52 H21 1.9517 -9.7818 0.9681 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 15 18 1 18 16 17 3 19 18 23 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 22 24 1 26 24 25 1 27 25 30 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 1 31 1 34 1 32 1 35 1 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 6 39 1 42 7 40 1 43 9 41 1 44 10 42 1 45 15 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 29 51 1 54 30 52 1 @MOLECULE FDBD02269 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6252 2.4568 2.7395 C.3 1 UNK1 -0.0616 2 C1 -3.2808 1.0551 2.2321 C.3 1 UNK1 -0.0297 3 C2 -2.0606 0.5248 2.9876 C.3 1 UNK1 -0.0616 4 C3 -4.4704 0.1216 2.4656 C.3 1 UNK1 0.0838 5 C4 -5.6723 0.6439 1.7215 C.ar 1 UNK1 -0.0332 6 C5 -5.6263 0.7825 0.3465 C.ar 1 UNK1 -0.0543 7 C6 -6.7265 1.2614 -0.3378 C.ar 1 UNK1 -0.0195 8 C7 -7.8785 1.6032 0.3556 C.ar 1 UNK1 0.1269 9 C8 -7.9223 1.4628 1.7351 C.ar 1 UNK1 -0.0195 10 C9 -6.8212 0.9785 2.4143 C.ar 1 UNK1 -0.0543 11 O -8.9621 2.0750 -0.3153 O.3 1 UNK1 -0.4342 12 C10 -10.1134 2.4068 0.4634 C.3 1 UNK1 0.3893 13 F -10.5592 1.2692 1.1447 F 1 UNK1 -0.1663 14 F1 -9.7802 3.4031 1.3873 F 1 UNK1 -0.1663 15 C11 -4.1312 -1.2590 1.9658 C.2 1 UNK1 0.3164 16 O1 -4.7971 -1.7668 1.0949 O.2 1 UNK1 -0.2501 17 O2 -3.0893 -1.9247 2.4884 O.3 1 UNK1 -0.4410 18 C12 -2.8211 -3.2498 1.9588 C.3 1 UNK1 0.2129 19 C13 -1.8954 -3.1447 0.8192 C.1 1 UNK1 0.1123 20 N -1.1810 -3.0636 -0.0604 N.1 1 UNK1 -0.1923 21 C14 -2.1996 -4.1040 3.0337 C.ar 1 UNK1 0.0103 22 C15 -1.3433 -3.5356 3.9589 C.ar 1 UNK1 -0.0538 23 C16 -0.7718 -4.3162 4.9465 C.ar 1 UNK1 -0.0579 24 C17 -1.0547 -5.6670 5.0111 C.ar 1 UNK1 -0.0193 25 C18 -1.9135 -6.2398 4.0841 C.ar 1 UNK1 0.1288 26 C19 -2.4902 -5.4527 3.0973 C.ar 1 UNK1 -0.0116 27 O3 -2.1933 -7.5681 4.1455 O.3 1 UNK1 -0.4560 28 C20 -2.9519 -8.1066 3.1551 C.ar 1 UNK1 0.1284 29 C21 -2.3484 -8.5968 2.0058 C.ar 1 UNK1 -0.0193 30 C22 -3.1220 -9.1437 1.0005 C.ar 1 UNK1 -0.0583 31 C23 -4.4965 -9.2025 1.1384 C.ar 1 UNK1 -0.0615 32 C24 -5.1005 -8.7143 2.2825 C.ar 1 UNK1 -0.0583 33 C25 -4.3310 -8.1724 3.2937 C.ar 1 UNK1 -0.0193 34 H -2.7933 3.1096 2.5762 H 1 UNK1 0.0233 35 H1 -3.8445 2.4134 3.7859 H 1 UNK1 0.0233 36 H2 -4.4786 2.8276 2.2113 H 1 UNK1 0.0233 37 H3 -3.0614 1.0985 1.1857 H 1 UNK1 0.0306 38 H4 -2.2801 0.4815 4.0339 H 1 UNK1 0.0233 39 H5 -1.2286 1.1776 2.8244 H 1 UNK1 0.0233 40 H6 -1.8197 -0.4555 2.6328 H 1 UNK1 0.0233 41 H7 -4.6898 0.0782 3.5120 H 1 UNK1 0.0465 42 H8 -4.7692 0.5279 -0.1689 H 1 UNK1 0.0622 43 H9 -6.6916 1.3649 -1.3640 H 1 UNK1 0.0654 44 H10 -8.7768 1.7200 2.2535 H 1 UNK1 0.0654 45 H11 -6.8561 0.8663 3.4396 H 1 UNK1 0.0622 46 H12 -10.8894 2.7634 -0.1813 H 1 UNK1 0.1520 47 H13 -3.7376 -3.6962 1.6338 H 1 UNK1 0.0948 48 H14 -1.1305 -2.5269 3.9120 H 1 UNK1 0.0622 49 H15 -0.1334 -3.8896 5.6360 H 1 UNK1 0.0619 50 H16 -0.6276 -6.2494 5.7482 H 1 UNK1 0.0654 51 H17 -3.1357 -5.8748 2.4116 H 1 UNK1 0.0658 52 H18 -1.3226 -8.5528 1.9022 H 1 UNK1 0.0654 53 H19 -2.6736 -9.5087 0.1457 H 1 UNK1 0.0619 54 H20 -5.0726 -9.6114 0.3862 H 1 UNK1 0.0618 55 H21 -6.1270 -8.7548 2.3810 H 1 UNK1 0.0619 56 H22 -4.7814 -7.8168 4.1514 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 15 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 11 12 1 14 12 13 1 15 12 14 1 16 15 16 2 17 15 17 1 18 17 18 1 19 18 19 1 20 18 21 1 21 19 20 3 22 21 26 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 25 27 1 29 27 28 1 30 28 33 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 1 34 1 37 1 35 1 38 1 36 1 39 2 37 1 40 3 38 1 41 3 39 1 42 3 40 1 43 4 41 1 44 6 42 1 45 7 43 1 46 9 44 1 47 10 45 1 48 12 46 1 49 18 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 26 51 1 54 29 52 1 55 30 53 1 56 31 54 1 57 32 55 1 58 33 56 1 @MOLECULE FDBD02270 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0180 1.4142 -0.2930 C.3 1 UNK1 -0.0605 2 C1 -0.9573 -0.1143 -0.3235 C.3 1 UNK1 -0.0179 3 C2 -0.3864 -0.6285 0.9996 C.3 1 UNK1 -0.0605 4 C3 -2.3659 -0.6767 -0.5241 C.3 1 UNK1 0.1209 5 C4 -2.9210 -0.1849 -1.8360 C.2 1 UNK1 0.3294 6 O -3.9351 0.4718 -1.8547 O.2 1 UNK1 -0.2487 7 O1 -2.2890 -0.4764 -2.9837 O.3 1 UNK1 -0.4401 8 C5 -2.8806 0.0302 -4.2091 C.3 1 UNK1 0.2129 9 C6 -2.3304 1.3630 -4.5052 C.1 1 UNK1 0.1123 10 N -1.9058 2.3916 -4.7336 N.1 1 UNK1 -0.1923 11 C7 -2.5635 -0.9079 -5.3452 C.ar 1 UNK1 0.0103 12 C8 -1.3488 -1.5681 -5.3775 C.ar 1 UNK1 -0.0538 13 C9 -1.0550 -2.4296 -6.4180 C.ar 1 UNK1 -0.0579 14 C10 -1.9746 -2.6328 -7.4288 C.ar 1 UNK1 -0.0193 15 C11 -3.1939 -1.9717 -7.3989 C.ar 1 UNK1 0.1288 16 C12 -3.4886 -1.1118 -6.3503 C.ar 1 UNK1 -0.0116 17 O2 -4.1001 -2.1697 -8.3919 O.3 1 UNK1 -0.4560 18 C13 -5.2280 -1.4120 -8.3867 C.ar 1 UNK1 0.1284 19 C14 -5.1776 -0.0878 -8.7980 C.ar 1 UNK1 -0.0193 20 C15 -6.3257 0.6803 -8.7916 C.ar 1 UNK1 -0.0583 21 C16 -7.5244 0.1308 -8.3755 C.ar 1 UNK1 -0.0615 22 C17 -7.5773 -1.1884 -7.9648 C.ar 1 UNK1 -0.0583 23 C18 -6.4334 -1.9628 -7.9755 C.ar 1 UNK1 -0.0193 24 N1 -3.2308 -0.2295 0.5705 N.pl3 1 UNK1 -0.3301 25 C19 -4.3940 -0.9407 0.8772 C.ar 1 UNK1 0.0463 26 C20 -4.7832 -2.0132 0.0854 C.ar 1 UNK1 -0.0389 27 C21 -5.9331 -2.7144 0.3914 C.ar 1 UNK1 -0.0483 28 C22 -6.6975 -2.3497 1.4847 C.ar 1 UNK1 0.0563 29 C23 -6.3136 -1.2825 2.2757 C.ar 1 UNK1 -0.0300 30 C24 -5.1611 -0.5799 1.9787 C.ar 1 UNK1 0.0623 31 Cl -4.6794 0.7599 2.9720 Cl 1 UNK1 -0.0816 32 C25 -7.9520 -3.1169 1.8145 C.3 1 UNK1 0.4175 33 F -7.6399 -4.1717 2.6788 F 1 UNK1 -0.1659 34 F1 -8.8715 -2.2633 2.4334 F 1 UNK1 -0.1659 35 F2 -8.5091 -3.6278 0.6373 F 1 UNK1 -0.1659 36 H -0.0329 1.8075 -0.1527 H 1 UNK1 0.0233 37 H1 -1.6464 1.7302 0.5133 H 1 UNK1 0.0233 38 H2 -1.4172 1.7738 -1.2183 H 1 UNK1 0.0233 39 H3 -0.3289 -0.4303 -1.1299 H 1 UNK1 0.0319 40 H4 -1.0147 -0.3125 1.8060 H 1 UNK1 0.0233 41 H5 0.5988 -0.2352 1.1398 H 1 UNK1 0.0233 42 H6 -0.3440 -1.6974 0.9783 H 1 UNK1 0.0233 43 H7 -2.3252 -1.7459 -0.5324 H 1 UNK1 0.0616 44 H8 -3.9416 0.1007 -4.0903 H 1 UNK1 0.0948 45 H9 -0.6604 -1.4174 -4.6235 H 1 UNK1 0.0622 46 H10 -0.1480 -2.9214 -6.4397 H 1 UNK1 0.0619 47 H11 -1.7547 -3.2758 -8.2054 H 1 UNK1 0.0654 48 H12 -4.3982 -0.6251 -6.3215 H 1 UNK1 0.0658 49 H13 -4.2832 0.3229 -9.1084 H 1 UNK1 0.0654 50 H14 -6.2888 1.6652 -9.0977 H 1 UNK1 0.0619 51 H15 -8.3810 0.7063 -8.3715 H 1 UNK1 0.0618 52 H16 -8.4721 -1.5949 -7.6500 H 1 UNK1 0.0619 53 H17 -6.4753 -2.9501 -7.6779 H 1 UNK1 0.0654 54 H18 -2.9926 0.5721 1.0900 H 1 UNK1 0.1469 55 H19 -4.2137 -2.2860 -0.7309 H 1 UNK1 0.0637 56 H20 -6.2223 -3.5116 -0.1966 H 1 UNK1 0.0624 57 H21 -6.8882 -1.0104 3.0886 H 1 UNK1 0.0638 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 24 1 6 5 6 2 7 5 7 1 8 7 8 1 9 8 9 1 10 8 11 1 11 9 10 3 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 17 1 19 17 18 1 20 18 23 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 24 25 1 27 25 30 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 32 1 33 29 30 ar 34 30 31 1 35 32 33 1 36 32 34 1 37 32 35 1 38 1 36 1 39 1 37 1 40 1 38 1 41 2 39 1 42 3 40 1 43 3 41 1 44 3 42 1 45 4 43 1 46 8 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 16 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 29 57 1 @MOLECULE FDBD02271 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.5120 1.9326 -4.8343 C.1 1 UNK1 -0.1187 2 C1 8.8639 2.7738 -4.0949 C.1 1 UNK1 -0.0978 3 C2 9.3050 3.8286 -3.1677 C.3 1 UNK1 0.0669 4 C3 8.6589 3.6176 -1.8227 C.ar 1 UNK1 0.1171 5 C4 9.1663 2.8897 -0.8117 C.ar 1 UNK1 -0.0194 6 C5 8.2375 2.9624 0.2518 C.ar 1 UNK1 -0.0170 7 C6 7.2181 3.7304 -0.1729 C.ar 1 UNK1 0.1426 8 C7 5.9919 4.0886 0.6266 C.3 1 UNK1 0.1498 9 O 6.2360 5.3158 1.3633 O.3 1 UNK1 -0.4565 10 C8 5.2352 5.7750 2.1310 C.2 1 UNK1 0.3117 11 O1 4.1899 5.1715 2.1856 O.2 1 UNK1 -0.2505 12 C9 5.4154 7.0432 2.9249 C.3 1 UNK1 0.0688 13 C10 4.8935 7.0566 4.3630 C.3 1 UNK1 -0.0033 14 C11 4.2385 5.8005 4.8773 C.2 1 UNK1 -0.0809 15 C12 2.9643 5.8036 5.1814 C.2 1 UNK1 -0.0793 16 C13 2.1254 7.0235 4.9001 C.3 1 UNK1 -0.0440 17 C14 2.3373 4.5872 5.8125 C.3 1 UNK1 -0.0440 18 C15 6.3993 7.0097 4.0961 C.3 1 UNK1 -0.0144 19 C16 7.1249 5.6912 4.3717 C.3 1 UNK1 -0.0585 20 C17 7.2064 8.2787 4.3772 C.3 1 UNK1 -0.0585 21 O2 7.4815 4.1292 -1.4281 O.2 1 UNK1 -0.4602 22 H 8.2140 1.2203 -5.4604 H 1 UNK1 0.1228 23 H1 9.0203 4.7850 -3.5540 H 1 UNK1 0.0477 24 H2 10.3691 3.7888 -3.0624 H 1 UNK1 0.0477 25 H3 10.0617 2.3766 -0.8122 H 1 UNK1 0.0652 26 H4 8.3249 2.5126 1.1765 H 1 UNK1 0.0653 27 H5 5.7704 3.2984 1.3132 H 1 UNK1 0.0780 28 H6 5.1629 4.2288 -0.0352 H 1 UNK1 0.0780 29 H7 5.2824 7.6665 2.0654 H 1 UNK1 0.0425 30 H8 4.2440 7.6931 4.9268 H 1 UNK1 0.0356 31 H9 4.7938 4.9379 4.9899 H 1 UNK1 0.0575 32 H10 2.7357 7.7810 4.4544 H 1 UNK1 0.0274 33 H11 1.7124 7.3913 5.8161 H 1 UNK1 0.0274 34 H12 1.3325 6.7643 4.2301 H 1 UNK1 0.0274 35 H13 3.0796 3.8265 5.9354 H 1 UNK1 0.0274 36 H14 1.5536 4.2222 5.1821 H 1 UNK1 0.0274 37 H15 1.9335 4.8492 6.7681 H 1 UNK1 0.0274 38 H16 6.4753 4.8721 4.1436 H 1 UNK1 0.0235 39 H17 7.4054 5.6473 5.4033 H 1 UNK1 0.0235 40 H18 8.0015 5.6320 3.7609 H 1 UNK1 0.0235 41 H19 6.6097 9.1380 4.1526 H 1 UNK1 0.0235 42 H20 8.0850 8.2852 3.7666 H 1 UNK1 0.0235 43 H21 7.4890 8.3004 5.4090 H 1 UNK1 0.0235 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 21 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 7 21 ar 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 12 18 1 15 12 13 1 16 13 14 1 17 13 18 1 18 14 15 2 19 15 16 1 20 15 17 1 21 18 19 1 22 18 20 1 23 1 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 8 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 @MOLECULE FDBD02272 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.7135 1.9058 3.2876 C.3 1 UNK1 -0.0440 2 C1 -3.6922 0.6351 2.4777 C.2 1 UNK1 -0.0793 3 C2 -2.5903 -0.0679 2.3908 C.2 1 UNK1 -0.0809 4 C3 -1.3439 0.3941 3.1008 C.3 1 UNK1 -0.0033 5 C4 -0.1516 -0.5644 3.1308 C.3 1 UNK1 0.0688 6 C5 -0.3136 -1.8980 2.4481 C.2 1 UNK1 0.3119 7 O 0.2840 -2.1289 1.4237 O.2 1 UNK1 -0.2505 8 O1 -1.1218 -2.8295 2.9781 O.3 1 UNK1 -0.4562 9 C6 -1.2296 -4.0907 2.2667 C.3 1 UNK1 0.1315 10 C7 -0.2270 -5.1101 2.8358 C.3 1 UNK1 0.0512 11 C8 -1.0969 -6.2394 3.3450 C.2 1 UNK1 0.1635 12 O2 -0.7101 -7.2591 3.8766 O.2 1 UNK1 -0.2922 13 C9 -2.4851 -5.8780 3.0800 C.2 1 UNK1 0.0049 14 C10 -2.5925 -4.6983 2.4858 C.2 1 UNK1 -0.0254 15 C11 -3.8944 -4.0539 2.0850 C.3 1 UNK1 -0.0397 16 C12 -3.6625 -6.7468 3.4405 C.3 1 UNK1 0.0340 17 C13 -3.9000 -7.7517 2.3429 C.ar 1 UNK1 0.1092 18 C14 -3.3576 -8.9805 2.2705 C.ar 1 UNK1 -0.0204 19 C15 -3.8488 -9.5759 1.0860 C.ar 1 UNK1 -0.0236 20 C16 -4.6620 -8.6754 0.5054 C.ar 1 UNK1 0.0921 21 O3 -4.6938 -7.5746 1.2741 O.2 1 UNK1 -0.4675 22 C17 -0.1089 0.6822 2.2447 C.3 1 UNK1 -0.0144 23 C18 -0.2340 0.4794 0.7334 C.3 1 UNK1 -0.0585 24 C19 0.8027 1.8300 2.6835 C.3 1 UNK1 -0.0585 25 C20 -4.9387 0.1732 1.7677 C.3 1 UNK1 -0.0440 26 H -2.7469 2.0725 3.7151 H 1 UNK1 0.0274 27 H1 -4.4389 1.8184 4.0693 H 1 UNK1 0.0274 28 H2 -3.9698 2.7287 2.6535 H 1 UNK1 0.0274 29 H3 -2.5757 -0.9381 1.8362 H 1 UNK1 0.0575 30 H4 -1.8976 0.9371 3.8380 H 1 UNK1 0.0356 31 H5 0.4746 -0.9700 3.8978 H 1 UNK1 0.0425 32 H6 -1.0464 -3.8882 1.2321 H 1 UNK1 0.0786 33 H7 0.3413 -4.6792 3.6334 H 1 UNK1 0.0385 34 H8 0.4847 -5.4369 2.1067 H 1 UNK1 0.0385 35 H9 -3.6975 -3.1077 1.6258 H 1 UNK1 0.0276 36 H10 -4.5029 -3.9093 2.9532 H 1 UNK1 0.0276 37 H11 -4.4072 -4.6871 1.3915 H 1 UNK1 0.0276 38 H12 -4.5331 -6.1362 3.5596 H 1 UNK1 0.0393 39 H13 -3.4593 -7.2607 4.3567 H 1 UNK1 0.0393 40 H14 -2.7076 -9.4068 2.9493 H 1 UNK1 0.0652 41 H15 -3.6262 -10.5202 0.7343 H 1 UNK1 0.0649 42 H16 -5.1745 -8.8079 -0.3805 H 1 UNK1 0.1029 43 H17 -0.8900 -0.3428 0.5370 H 1 UNK1 0.0235 44 H18 0.7310 0.2723 0.3202 H 1 UNK1 0.0235 45 H19 -0.6306 1.3668 0.2861 H 1 UNK1 0.0235 46 H20 0.8192 1.8839 3.7520 H 1 UNK1 0.0235 47 H21 0.4324 2.7517 2.2856 H 1 UNK1 0.0235 48 H22 1.7940 1.6572 2.3198 H 1 UNK1 0.0235 49 H23 -5.7318 0.8676 1.9514 H 1 UNK1 0.0274 50 H24 -5.2192 -0.7931 2.1317 H 1 UNK1 0.0274 51 H25 -4.7501 0.1172 0.7159 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 25 1 4 3 4 1 5 4 22 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 2 16 11 13 1 17 13 14 2 18 13 16 1 19 14 15 1 20 16 17 1 21 17 21 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 22 23 1 27 22 24 1 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @MOLECULE FDBD02273 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3230 0.2687 -1.7627 C.3 1 UNK1 -0.0585 2 C1 0.4073 -0.8526 -0.7251 C.3 1 UNK1 -0.0144 3 C2 -0.9232 -1.2713 -0.0963 C.3 1 UNK1 -0.0585 4 C3 1.4586 -1.9421 -0.9462 C.3 1 UNK1 -0.0033 5 C4 2.3317 -1.8286 -2.1692 C.2 1 UNK1 -0.0752 6 C5 2.3073 -2.7689 -3.0810 C.2 1 UNK1 0.0146 7 C6 1.2868 -3.8746 -2.9959 C.3 1 UNK1 0.4106 8 F 0.0759 -3.3563 -2.5245 F 1 UNK1 -0.1665 9 F1 1.0938 -4.4296 -4.2655 F 1 UNK1 -0.1665 10 F2 1.7435 -4.8642 -2.1188 F 1 UNK1 -0.1665 11 C7 1.6541 -0.9035 0.1603 C.3 1 UNK1 0.0688 12 C8 2.7051 0.1545 -0.0564 C.2 1 UNK1 0.3116 13 O 2.4050 1.3238 -0.0043 O.2 1 UNK1 -0.2505 14 O1 3.9746 -0.2020 -0.3073 O.3 1 UNK1 -0.4595 15 C9 4.9334 0.8702 -0.5057 C.3 1 UNK1 0.1230 16 C10 6.2953 0.2831 -0.7736 C.ar 1 UNK1 0.0657 17 C11 7.1528 0.0159 0.2792 C.ar 1 UNK1 0.1680 18 C12 8.4055 -0.5247 0.0329 C.ar 1 UNK1 0.1670 19 C13 8.7984 -0.7972 -1.2658 C.ar 1 UNK1 0.0540 20 C14 10.1600 -1.3848 -1.5336 C.3 1 UNK1 0.0779 21 O2 10.0755 -2.8112 -1.5137 O.3 1 UNK1 -0.3782 22 C15 11.3195 -3.4705 -1.7581 C.3 1 UNK1 0.0369 23 C16 7.9406 -0.5304 -2.3186 C.ar 1 UNK1 0.1670 24 C17 6.6861 0.0057 -2.0718 C.ar 1 UNK1 0.1680 25 F3 5.8485 0.2657 -3.0995 F 1 UNK1 -0.2020 26 F4 8.3241 -0.7964 -3.5864 F 1 UNK1 -0.2020 27 F5 9.2429 -0.7851 1.0606 F 1 UNK1 -0.2020 28 F6 6.7695 0.2823 1.5470 F 1 UNK1 -0.2020 29 H -0.4491 0.9551 -1.4842 H 1 UNK1 0.0235 30 H1 0.0997 -0.1492 -2.7221 H 1 UNK1 0.0235 31 H2 1.2595 0.7843 -1.8075 H 1 UNK1 0.0235 32 H3 -1.5579 -0.4151 -0.0013 H 1 UNK1 0.0235 33 H4 -0.7439 -1.6914 0.8713 H 1 UNK1 0.0235 34 H5 -1.3983 -2.0002 -0.7191 H 1 UNK1 0.0235 35 H6 1.4440 -3.0112 -0.9871 H 1 UNK1 0.0356 36 H7 2.9489 -1.0101 -2.2884 H 1 UNK1 0.0575 37 H8 2.9868 -2.7525 -3.8575 H 1 UNK1 0.0657 38 H9 1.8329 -0.9448 1.2144 H 1 UNK1 0.0425 39 H10 4.9742 1.4793 0.3730 H 1 UNK1 0.0750 40 H11 4.6322 1.4680 -1.3404 H 1 UNK1 0.0750 41 H12 10.8444 -1.0575 -0.7791 H 1 UNK1 0.0612 42 H13 10.5056 -1.0613 -2.4932 H 1 UNK1 0.0612 43 H14 11.1738 -4.5301 -1.7269 H 1 UNK1 0.0524 44 H15 12.0275 -3.1856 -1.0081 H 1 UNK1 0.0524 45 H16 11.6887 -3.1895 -2.7223 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 11 1 7 5 6 2 8 6 7 1 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 24 ar 18 16 17 ar 19 17 18 ar 20 17 28 1 21 18 19 ar 22 18 27 1 23 19 20 1 24 19 23 ar 25 20 21 1 26 21 22 1 27 23 24 ar 28 23 26 1 29 24 25 1 30 1 29 1 31 1 30 1 32 1 31 1 33 3 32 1 34 3 33 1 35 3 34 1 36 4 35 1 37 5 36 1 38 6 37 1 39 11 38 1 40 15 39 1 41 15 40 1 42 20 41 1 43 20 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @MOLECULE FDBD02274 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7406 1.3581 -7.5479 C.1 1 UNK1 -0.1176 2 C1 1.2226 1.9563 -6.6807 C.1 1 UNK1 -0.0863 3 C2 0.5733 2.7064 -5.5933 C.3 1 UNK1 0.0781 4 N 0.9639 2.1327 -4.3031 N.am 1 UNK1 -0.2652 5 C3 0.2771 1.0504 -3.5771 C.3 1 UNK1 0.0941 6 C4 1.1133 0.8749 -2.3250 C.2 1 UNK1 0.2430 7 O 0.9252 0.0865 -1.4234 O.2 1 UNK1 -0.2733 8 N1 2.1095 1.7772 -2.4227 N.am 1 UNK1 -0.1897 9 C5 3.1612 1.9541 -1.4182 C.3 1 UNK1 0.1693 10 O1 4.1121 0.8611 -1.5154 O.3 1 UNK1 -0.4444 11 C6 5.0358 0.9416 -2.4859 C.2 1 UNK1 0.3128 12 O2 5.0494 1.8937 -3.2297 O.2 1 UNK1 -0.2504 13 C7 6.0560 -0.1557 -2.6480 C.3 1 UNK1 0.0689 14 C8 6.6265 -0.3888 -4.0484 C.3 1 UNK1 -0.0033 15 C9 8.0709 -0.8063 -4.1508 C.2 1 UNK1 -0.0809 16 C10 8.6571 -0.8555 -5.3213 C.2 1 UNK1 -0.0793 17 C11 7.8870 -0.4947 -6.5654 C.3 1 UNK1 -0.0440 18 C12 10.1014 -1.2730 -5.4236 C.3 1 UNK1 -0.0440 19 C13 5.6414 -1.3936 -3.4458 C.3 1 UNK1 -0.0144 20 C14 6.1987 -2.7449 -2.9937 C.3 1 UNK1 -0.0585 21 C15 4.2230 -1.4227 -4.0185 C.3 1 UNK1 -0.0585 22 C16 2.0229 2.4874 -3.5533 C.2 1 UNK1 0.3149 23 O3 2.8087 3.3609 -3.8642 O.2 1 UNK1 -0.2519 24 H 2.1792 0.8516 -8.2822 H 1 UNK1 0.1228 25 H1 -0.4893 2.6461 -5.7034 H 1 UNK1 0.0602 26 H2 0.8787 3.7311 -5.6351 H 1 UNK1 0.0602 27 H3 0.2629 0.1508 -4.1563 H 1 UNK1 0.0561 28 H4 -0.7470 1.2765 -3.3650 H 1 UNK1 0.0561 29 H5 2.7241 1.9608 -0.4416 H 1 UNK1 0.0920 30 H6 3.6657 2.8820 -1.5896 H 1 UNK1 0.0920 31 H7 6.4755 0.0145 -1.6785 H 1 UNK1 0.0425 32 H8 6.6688 0.1807 -4.9533 H 1 UNK1 0.0356 33 H9 8.5982 -1.0534 -3.2988 H 1 UNK1 0.0575 34 H10 6.8859 -0.2260 -6.2998 H 1 UNK1 0.0274 35 H11 7.8670 -1.3342 -7.2285 H 1 UNK1 0.0274 36 H12 8.3613 0.3323 -7.0512 H 1 UNK1 0.0274 37 H13 10.4802 -1.4893 -4.4466 H 1 UNK1 0.0274 38 H14 10.6719 -0.4798 -5.8598 H 1 UNK1 0.0274 39 H15 10.1776 -2.1463 -6.0371 H 1 UNK1 0.0274 40 H16 7.1896 -2.6125 -2.6123 H 1 UNK1 0.0235 41 H17 6.2237 -3.4169 -3.8260 H 1 UNK1 0.0235 42 H18 5.5725 -3.1504 -2.2266 H 1 UNK1 0.0235 43 H19 3.9324 -0.4327 -4.3018 H 1 UNK1 0.0235 44 H20 3.5467 -1.7946 -3.2774 H 1 UNK1 0.0235 45 H21 4.1979 -2.0611 -4.8768 H 1 UNK1 0.0235 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 22 am 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 am 9 8 9 1 10 8 22 am 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 19 1 16 13 14 1 17 14 15 1 18 14 19 1 19 15 16 2 20 16 17 1 21 16 18 1 22 19 20 1 23 19 21 1 24 22 23 2 25 1 24 1 26 3 25 1 27 3 26 1 28 5 27 1 29 5 28 1 30 9 29 1 31 9 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 @MOLECULE FDBD02275 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2251 -7.5580 5.5323 C.2 1 UNK1 -0.1022 2 C1 -2.7812 -7.0314 6.6466 C.2 1 UNK1 -0.0839 3 C2 -1.4120 -7.3965 7.1596 C.3 1 UNK1 0.0234 4 C3 -0.6034 -6.1423 7.3697 C.ar 1 UNK1 0.1091 5 C4 -0.5441 -5.4258 8.5066 C.ar 1 UNK1 -0.0200 6 C5 0.3261 -4.3389 8.2608 C.ar 1 UNK1 -0.0170 7 C6 0.7465 -4.4563 6.9884 C.ar 1 UNK1 0.1426 8 C7 1.6930 -3.5195 6.2830 C.3 1 UNK1 0.1498 9 O 3.0583 -3.9743 6.4768 O.3 1 UNK1 -0.4565 10 C8 4.0304 -3.2441 5.9080 C.2 1 UNK1 0.3117 11 O1 3.7498 -2.2577 5.2692 O.2 1 UNK1 -0.2505 12 C9 5.4717 -3.6548 6.0659 C.3 1 UNK1 0.0688 13 C10 6.4735 -2.5734 6.4757 C.3 1 UNK1 -0.0033 14 C11 5.9434 -1.1792 6.6904 C.2 1 UNK1 -0.0809 15 C12 6.7746 -0.1837 6.8756 C.2 1 UNK1 -0.0793 16 C13 8.2608 -0.4328 6.8740 C.3 1 UNK1 -0.0440 17 C14 6.2444 1.2106 7.0903 C.3 1 UNK1 -0.0440 18 C15 6.0567 -3.6501 7.4797 C.3 1 UNK1 -0.0144 19 C16 5.1336 -3.2288 8.6248 C.3 1 UNK1 -0.0585 20 C17 7.0834 -4.7313 7.8230 C.3 1 UNK1 -0.0585 21 O2 0.1848 -5.5536 6.4554 O.2 1 UNK1 -0.4608 22 H -4.1627 -7.3080 5.1810 H 1 UNK1 0.0532 23 H1 -2.6372 -8.2229 5.0057 H 1 UNK1 0.0532 24 H2 -3.3691 -6.3665 7.1732 H 1 UNK1 0.0571 25 H3 -0.9192 -8.0232 6.4460 H 1 UNK1 0.0386 26 H4 -1.5068 -7.9195 8.0882 H 1 UNK1 0.0386 27 H5 -1.0388 -5.6302 9.3889 H 1 UNK1 0.0652 28 H6 0.5884 -3.5977 8.9293 H 1 UNK1 0.0653 29 H7 1.5849 -2.5338 6.6851 H 1 UNK1 0.0780 30 H8 1.4670 -3.5049 5.2372 H 1 UNK1 0.0780 31 H9 5.4129 -4.3711 5.2732 H 1 UNK1 0.0425 32 H10 7.4061 -2.2195 6.0886 H 1 UNK1 0.0356 33 H11 4.9256 -1.0086 6.6915 H 1 UNK1 0.0575 34 H12 8.4479 -1.4732 6.7083 H 1 UNK1 0.0274 35 H13 8.6721 -0.1424 7.8181 H 1 UNK1 0.0274 36 H14 8.7177 0.1403 6.0945 H 1 UNK1 0.0274 37 H15 5.1750 1.1942 7.0594 H 1 UNK1 0.0274 38 H16 6.6137 1.8551 6.3201 H 1 UNK1 0.0274 39 H17 6.5681 1.5724 8.0438 H 1 UNK1 0.0274 40 H18 4.4591 -2.4732 8.2797 H 1 UNK1 0.0235 41 H19 5.7201 -2.8418 9.4317 H 1 UNK1 0.0235 42 H20 4.5760 -4.0768 8.9638 H 1 UNK1 0.0235 43 H21 7.6736 -4.9503 6.9578 H 1 UNK1 0.0235 44 H22 6.5753 -5.6174 8.1417 H 1 UNK1 0.0235 45 H23 7.7193 -4.3824 8.6096 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 21 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 7 21 ar 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 14 12 18 1 15 12 13 1 16 13 14 1 17 13 18 1 18 14 15 2 19 15 16 1 20 15 17 1 21 18 19 1 22 18 20 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 8 29 1 31 8 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @MOLECULE FDBD02276 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1396 1.4831 0.5019 C.3 1 UNK1 -0.0585 2 C1 0.0843 -0.0262 0.2575 C.3 1 UNK1 -0.0144 3 C2 -1.0686 -0.7637 0.9415 C.3 1 UNK1 -0.0585 4 C3 0.5369 -0.5372 -1.1118 C.3 1 UNK1 -0.0029 5 C4 1.0025 0.4848 -2.1167 C.2 1 UNK1 -0.0722 6 C5 0.3745 0.6048 -3.2828 C.2 1 UNK1 0.0032 7 C6 -0.7972 -0.2374 -3.6501 C.3 1 UNK1 -0.0144 8 C7 -1.3380 0.0935 -5.0390 C.3 1 UNK1 0.0054 9 S -0.2897 1.4249 -5.6897 S.3 1 UNK1 -0.0831 10 C8 0.7788 1.5752 -4.2938 C.2 1 UNK1 0.2154 11 O 1.7057 2.3569 -4.1933 O.2 1 UNK1 -0.2801 12 C9 1.4150 -0.7687 0.1196 C.3 1 UNK1 0.0688 13 C10 2.6800 0.0422 0.2346 C.2 1 UNK1 0.3116 14 O1 2.6330 1.2477 0.1677 O.2 1 UNK1 -0.2505 15 O2 3.8589 -0.5748 0.4113 O.3 1 UNK1 -0.4595 16 C11 5.0358 0.2694 0.5138 C.3 1 UNK1 0.1204 17 C12 6.2568 -0.5924 0.7081 C.ar 1 UNK1 0.0277 18 C13 6.7972 -1.0218 1.9420 C.ar 1 UNK1 -0.0140 19 C14 7.8794 -1.7674 1.6550 C.ar 1 UNK1 0.1095 20 C15 8.7787 -2.4392 2.6606 C.3 1 UNK1 0.0307 21 C16 8.2640 -3.8263 2.9470 C.ar 1 UNK1 -0.0401 22 C17 7.3514 -4.0283 3.9655 C.ar 1 UNK1 -0.0582 23 C18 6.8794 -5.3007 4.2282 C.ar 1 UNK1 -0.0615 24 C19 7.3196 -6.3710 3.4722 C.ar 1 UNK1 -0.0617 25 C20 8.2315 -6.1689 2.4532 C.ar 1 UNK1 -0.0615 26 C21 8.7003 -4.8959 2.1877 C.ar 1 UNK1 -0.0582 27 O3 8.0222 -1.8121 0.3204 O.2 1 UNK1 -0.4671 28 C22 7.0381 -1.1054 -0.2592 C.ar 1 UNK1 0.0985 29 H -0.2029 1.6967 1.4928 H 1 UNK1 0.0235 30 H1 -0.4868 1.9825 -0.2074 H 1 UNK1 0.0235 31 H2 1.1472 1.8257 0.3912 H 1 UNK1 0.0235 32 H3 -1.2778 -0.3024 1.8840 H 1 UNK1 0.0235 33 H4 -0.7951 -1.7863 1.0978 H 1 UNK1 0.0235 34 H5 -1.9392 -0.7182 0.3210 H 1 UNK1 0.0235 35 H6 0.1088 -1.1650 -1.8651 H 1 UNK1 0.0357 36 H7 1.8087 1.0915 -1.8999 H 1 UNK1 0.0579 37 H8 -1.5740 -0.0779 -2.9317 H 1 UNK1 0.0322 38 H9 -0.4759 -1.2580 -3.6593 H 1 UNK1 0.0322 39 H10 -2.3544 0.4211 -4.9725 H 1 UNK1 0.0384 40 H11 -1.3190 -0.7643 -5.6784 H 1 UNK1 0.0384 41 H12 1.8556 -1.6254 0.5852 H 1 UNK1 0.0425 42 H13 4.9291 0.9302 1.3486 H 1 UNK1 0.0750 43 H14 5.1429 0.8426 -0.3834 H 1 UNK1 0.0750 44 H15 6.4316 -0.8049 2.8824 H 1 UNK1 0.0656 45 H16 8.7900 -1.8690 3.5659 H 1 UNK1 0.0392 46 H17 9.7713 -2.5015 2.2659 H 1 UNK1 0.0392 47 H18 7.0225 -3.2292 4.5297 H 1 UNK1 0.0620 48 H19 6.1984 -5.4516 4.9888 H 1 UNK1 0.0618 49 H20 6.9674 -7.3210 3.6686 H 1 UNK1 0.0618 50 H21 8.5623 -6.9684 1.8907 H 1 UNK1 0.0618 51 H22 9.3760 -4.7440 1.4226 H 1 UNK1 0.0620 52 H23 6.9041 -0.9776 -1.2745 H 1 UNK1 0.1033 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 12 1 7 5 6 2 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 2 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 28 ar 20 17 18 ar 21 18 19 ar 22 19 20 1 23 19 27 ar 24 20 21 1 25 21 26 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 27 28 ar 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 12 41 1 45 16 42 1 46 16 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 28 52 1 @MOLECULE FDBD02277 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0502 -0.2598 3.0961 C.3 1 UNK1 -0.0440 2 C1 2.0841 -1.5740 2.3595 C.2 1 UNK1 -0.0793 3 C2 2.5587 -1.6291 1.1397 C.2 1 UNK1 -0.0809 4 C3 2.9552 -0.3616 0.4275 C.3 1 UNK1 -0.0033 5 C4 3.5746 -0.4978 -0.9649 C.3 1 UNK1 0.0688 6 C5 3.7415 -1.8892 -1.5191 C.2 1 UNK1 0.3116 7 O 3.0944 -2.2393 -2.4775 O.2 1 UNK1 -0.2505 8 O1 4.6091 -2.7395 -0.9481 O.3 1 UNK1 -0.4597 9 C6 4.7178 -4.0632 -1.5348 C.3 1 UNK1 0.1175 10 C7 5.7318 -4.8713 -0.7669 C.ar 1 UNK1 -0.0103 11 C8 7.0628 -4.8438 -1.1391 C.ar 1 UNK1 -0.0550 12 C9 7.9930 -5.5850 -0.4347 C.ar 1 UNK1 -0.0560 13 C10 7.5922 -6.3535 0.6422 C.ar 1 UNK1 -0.0219 14 C11 6.2613 -6.3803 1.0150 C.ar 1 UNK1 -0.0560 15 C12 5.3319 -5.6357 0.3132 C.ar 1 UNK1 -0.0550 16 C13 8.6061 -7.1624 1.4096 C.3 1 UNK1 0.0723 17 O2 9.1367 -6.3730 2.4761 O.3 1 UNK1 -0.3784 18 C14 10.1127 -7.0501 3.2704 C.3 1 UNK1 0.0369 19 C15 2.1486 0.0349 -0.8107 C.3 1 UNK1 -0.0144 20 C16 1.0013 -0.8858 -1.2311 C.3 1 UNK1 -0.0585 21 C17 1.9216 1.5277 -1.0578 C.3 1 UNK1 -0.0585 22 C18 1.5720 -2.8249 3.0259 C.3 1 UNK1 -0.0440 23 H 2.4511 0.5101 2.4705 H 1 UNK1 0.0274 24 H1 2.6361 -0.3357 3.9882 H 1 UNK1 0.0274 25 H2 1.0393 -0.0207 3.3526 H 1 UNK1 0.0274 26 H3 2.6610 -2.5405 0.6665 H 1 UNK1 0.0575 27 H4 3.2363 0.1277 1.3366 H 1 UNK1 0.0356 28 H5 4.4687 -0.1433 -1.4338 H 1 UNK1 0.0425 29 H6 5.0291 -3.9767 -2.5548 H 1 UNK1 0.0749 30 H7 3.7666 -4.5513 -1.4924 H 1 UNK1 0.0749 31 H8 7.3620 -4.2699 -1.9429 H 1 UNK1 0.0621 32 H9 8.9866 -5.5646 -0.7128 H 1 UNK1 0.0621 33 H10 5.9616 -6.9562 1.8172 H 1 UNK1 0.0621 34 H11 4.3394 -5.6505 0.5956 H 1 UNK1 0.0621 35 H12 9.3992 -7.4550 0.7537 H 1 UNK1 0.0610 36 H13 8.1355 -8.0352 1.8118 H 1 UNK1 0.0610 37 H14 10.4596 -6.3963 4.0431 H 1 UNK1 0.0524 38 H15 10.9365 -7.3404 2.6523 H 1 UNK1 0.0524 39 H16 9.6728 -7.9206 3.7105 H 1 UNK1 0.0524 40 H17 1.2616 -1.9011 -1.0159 H 1 UNK1 0.0235 41 H18 0.8237 -0.7779 -2.2807 H 1 UNK1 0.0235 42 H19 0.1162 -0.6223 -0.6907 H 1 UNK1 0.0235 43 H20 2.7789 2.0778 -0.7302 H 1 UNK1 0.0235 44 H21 1.0598 1.8524 -0.5130 H 1 UNK1 0.0235 45 H22 1.7673 1.6968 -2.1030 H 1 UNK1 0.0235 46 H23 1.2267 -2.5886 4.0107 H 1 UNK1 0.0274 47 H24 2.3613 -3.5447 3.0878 H 1 UNK1 0.0274 48 H25 0.7644 -3.2296 2.4523 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 22 1 4 3 4 1 5 4 19 1 6 4 5 1 7 5 6 1 8 5 19 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 16 1 19 14 15 ar 20 16 17 1 21 17 18 1 22 19 20 1 23 19 21 1 24 1 23 1 25 1 24 1 26 1 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 9 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @MOLECULE FDBD02278 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.0429 -4.1727 -0.8604 C.3 1 UNK1 -0.0468 2 C1 4.5907 -3.9146 -1.1697 C.2 1 UNK1 -0.0907 3 C2 3.6603 -4.3512 -0.3573 C.2 1 UNK1 -0.0838 4 C3 2.2082 -4.0931 -0.6667 C.3 1 UNK1 -0.0036 5 C4 1.1647 -4.7957 0.2042 C.3 1 UNK1 0.0688 6 C5 1.6677 -5.6928 1.3057 C.2 1 UNK1 0.3116 7 O 2.4563 -5.2691 2.1171 O.2 1 UNK1 -0.2505 8 O1 1.2397 -6.9625 1.3853 O.3 1 UNK1 -0.4595 9 C6 1.7664 -7.7688 2.4719 C.3 1 UNK1 0.1230 10 C7 1.1775 -9.1542 2.4007 C.ar 1 UNK1 0.0657 11 C8 -0.0039 -9.4388 3.0629 C.ar 1 UNK1 0.1680 12 C9 -0.5458 -10.7132 2.9969 C.ar 1 UNK1 0.1670 13 C10 0.0945 -11.7006 2.2688 C.ar 1 UNK1 0.0540 14 C11 -0.4946 -13.0858 2.1971 C.3 1 UNK1 0.0779 15 O2 -1.3804 -13.1695 1.0789 O.3 1 UNK1 -0.3782 16 C12 -1.9958 -14.4492 0.9193 C.3 1 UNK1 0.0369 17 C13 1.2756 -11.4159 1.6062 C.ar 1 UNK1 0.1670 18 C14 1.8151 -10.1402 1.6682 C.ar 1 UNK1 0.1680 19 F 2.9679 -9.8621 1.0210 F 1 UNK1 -0.2020 20 F1 1.9008 -12.3798 0.8954 F 1 UNK1 -0.2020 21 F2 -1.6989 -10.9912 3.6438 F 1 UNK1 -0.2020 22 F3 -0.6287 -8.4750 3.7740 F 1 UNK1 -0.2020 23 C15 1.3997 -3.2915 0.3554 C.3 1 UNK1 -0.0144 24 C16 2.1275 -2.8131 1.6134 C.3 1 UNK1 -0.0585 25 C17 0.3190 -2.3502 -0.1802 C.3 1 UNK1 -0.0585 26 H 6.6526 -3.7458 -1.6291 H 1 UNK1 0.0272 27 H1 6.2154 -5.2276 -0.8129 H 1 UNK1 0.0272 28 H2 6.2917 -3.7279 0.0804 H 1 UNK1 0.0272 29 H3 4.3292 -3.3939 -2.0215 H 1 UNK1 0.0566 30 H4 3.9218 -4.8719 0.4945 H 1 UNK1 0.0572 31 H5 2.3882 -4.0154 -1.7186 H 1 UNK1 0.0356 32 H6 0.3119 -5.4134 0.0142 H 1 UNK1 0.0425 33 H7 1.5077 -7.3190 3.4077 H 1 UNK1 0.0750 34 H8 2.8314 -7.8292 2.3874 H 1 UNK1 0.0750 35 H9 -1.0361 -13.2901 3.0971 H 1 UNK1 0.0612 36 H10 0.2919 -13.8024 2.0835 H 1 UNK1 0.0612 37 H11 -2.6405 -14.4310 0.0655 H 1 UNK1 0.0524 38 H12 -2.5678 -14.6814 1.7932 H 1 UNK1 0.0524 39 H13 -1.2399 -15.1935 0.7796 H 1 UNK1 0.0524 40 H14 2.8575 -3.5404 1.9014 H 1 UNK1 0.0235 41 H15 1.4211 -2.6833 2.4065 H 1 UNK1 0.0235 42 H16 2.6128 -1.8810 1.4120 H 1 UNK1 0.0235 43 H17 -0.1240 -2.7772 -1.0556 H 1 UNK1 0.0235 44 H18 0.7585 -1.4064 -0.4271 H 1 UNK1 0.0235 45 H19 -0.4332 -2.2087 0.5675 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 23 1 5 4 5 1 6 5 6 1 7 5 23 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 10 18 ar 13 10 11 ar 14 11 12 ar 15 11 22 1 16 12 13 ar 17 12 21 1 18 13 14 1 19 13 17 ar 20 14 15 1 21 15 16 1 22 17 18 ar 23 17 20 1 24 18 19 1 25 23 24 1 26 23 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 9 33 1 35 9 34 1 36 14 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 24 40 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @MOLECULE FDBD02279 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9062 1.5439 -0.3741 C.3 1 UNK1 -0.0468 2 C1 2.7635 0.6494 0.0323 C.2 1 UNK1 -0.0907 3 C2 2.1367 -0.0636 -0.8704 C.2 1 UNK1 -0.0838 4 C3 2.5585 0.0106 -2.3153 C.3 1 UNK1 -0.0036 5 C4 1.6660 -0.6804 -3.3481 C.3 1 UNK1 0.0688 6 C5 1.5349 -0.0297 -4.7011 C.2 1 UNK1 0.3116 7 O 2.1599 0.9734 -4.9521 O.2 1 UNK1 -0.2505 8 O1 0.7238 -0.5645 -5.6273 O.3 1 UNK1 -0.4595 9 C6 0.6469 0.1155 -6.9079 C.3 1 UNK1 0.1230 10 C7 -0.3050 -0.6235 -7.8127 C.ar 1 UNK1 0.0657 11 C8 0.1643 -1.6345 -8.6331 C.ar 1 UNK1 0.1680 12 C9 -0.7115 -2.3147 -9.4652 C.ar 1 UNK1 0.1670 13 C10 -2.0549 -1.9828 -9.4755 C.ar 1 UNK1 0.0540 14 C11 -3.0069 -2.7223 -10.3800 C.3 1 UNK1 0.0779 15 O2 -3.5374 -3.8552 -9.6891 O.3 1 UNK1 -0.3782 16 C12 -4.4564 -4.6294 -10.4623 C.3 1 UNK1 0.0369 17 C13 -2.5243 -0.9722 -8.6548 C.ar 1 UNK1 0.1670 18 C14 -1.6494 -0.2952 -7.8192 C.ar 1 UNK1 0.1680 19 F -2.1076 0.6911 -7.0177 F 1 UNK1 -0.2020 20 F1 -3.8358 -0.6482 -8.6648 F 1 UNK1 -0.2020 21 F2 -0.2532 -3.3013 -10.2664 F 1 UNK1 -0.2020 22 F3 1.4759 -1.9582 -8.6234 F 1 UNK1 -0.2020 23 C15 3.0240 -1.2850 -2.9828 C.3 1 UNK1 -0.0144 24 C16 4.1447 -1.1826 -4.0194 C.3 1 UNK1 -0.0585 25 C17 3.0253 -2.5569 -2.1325 C.3 1 UNK1 -0.0585 26 H 4.2923 2.0439 0.4895 H 1 UNK1 0.0272 27 H1 3.5581 2.2688 -1.0800 H 1 UNK1 0.0272 28 H2 4.6795 0.9542 -0.8203 H 1 UNK1 0.0272 29 H3 2.4747 0.5985 1.0218 H 1 UNK1 0.0566 30 H4 1.3541 -0.6761 -0.5921 H 1 UNK1 0.0572 31 H5 2.9662 0.9936 -2.2040 H 1 UNK1 0.0356 32 H6 0.6571 -1.0366 -3.3597 H 1 UNK1 0.0425 33 H7 1.6179 0.1416 -7.3567 H 1 UNK1 0.0750 34 H8 0.2952 1.1152 -6.7603 H 1 UNK1 0.0750 35 H9 -2.4855 -3.0501 -11.2550 H 1 UNK1 0.0612 36 H10 -3.8070 -2.0712 -10.6645 H 1 UNK1 0.0612 37 H11 -4.8069 -5.4547 -9.8784 H 1 UNK1 0.0524 38 H12 -3.9645 -4.9960 -11.3390 H 1 UNK1 0.0524 39 H13 -5.2860 -4.0172 -10.7485 H 1 UNK1 0.0524 40 H14 4.0515 -0.2613 -4.5556 H 1 UNK1 0.0235 41 H15 4.0737 -2.0022 -4.7036 H 1 UNK1 0.0235 42 H16 5.0926 -1.2126 -3.5240 H 1 UNK1 0.0235 43 H17 2.2061 -2.5270 -1.4448 H 1 UNK1 0.0235 44 H18 3.9448 -2.6218 -1.5892 H 1 UNK1 0.0235 45 H19 2.9259 -3.4114 -2.7688 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 23 1 5 4 5 1 6 5 6 1 7 5 23 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 10 18 ar 13 10 11 ar 14 11 12 ar 15 11 22 1 16 12 13 ar 17 12 21 1 18 13 14 1 19 13 17 ar 20 14 15 1 21 15 16 1 22 17 18 ar 23 17 20 1 24 18 19 1 25 23 24 1 26 23 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 9 33 1 35 9 34 1 36 14 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 24 40 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @MOLECULE FDBD02280 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5460 -1.9646 4.8956 C.3 1 UNK1 -0.0301 2 C1 3.4581 -0.7809 5.0900 C.2 1 UNK1 0.0227 3 C2 3.0092 0.4500 4.8582 C.2 1 UNK1 -0.0665 4 C3 1.5886 0.6603 4.4013 C.3 1 UNK1 -0.0024 5 C4 1.0700 2.0987 4.3459 C.3 1 UNK1 0.0689 6 C5 2.0188 3.1966 4.7524 C.2 1 UNK1 0.3116 7 O 3.1035 3.2830 4.2271 O.2 1 UNK1 -0.2505 8 O1 1.6590 4.0786 5.6981 O.3 1 UNK1 -0.4595 9 C6 2.6232 5.1094 6.0393 C.3 1 UNK1 0.1230 10 C7 2.0486 5.9998 7.1107 C.ar 1 UNK1 0.0657 11 C8 1.3148 7.1195 6.7598 C.ar 1 UNK1 0.1680 12 C9 0.7858 7.9385 7.7455 C.ar 1 UNK1 0.1670 13 C10 0.9915 7.6363 9.0803 C.ar 1 UNK1 0.0540 14 C11 0.4165 8.5265 10.1517 C.3 1 UNK1 0.0779 15 O2 -0.8931 8.0710 10.4973 O.3 1 UNK1 -0.3782 16 C12 -1.5312 8.8507 11.5107 C.3 1 UNK1 0.0369 17 C13 1.7249 6.5164 9.4311 C.ar 1 UNK1 0.1670 18 C14 2.2498 5.6948 8.4455 C.ar 1 UNK1 0.1680 19 F 2.9654 4.6012 8.7880 F 1 UNK1 -0.2020 20 F1 1.9257 6.2214 10.7341 F 1 UNK1 -0.2020 21 F2 0.0699 9.0318 7.4030 F 1 UNK1 -0.2020 22 F3 1.1144 7.4148 5.4568 F 1 UNK1 -0.2020 23 C15 1.3753 1.3451 3.0499 C.3 1 UNK1 -0.0144 24 C16 2.6205 1.7639 2.2657 C.3 1 UNK1 -0.0585 25 C17 0.1866 0.8839 2.2041 C.3 1 UNK1 -0.0585 26 C18 4.8080 -0.9807 5.5242 C.1 1 UNK1 0.0942 27 N 5.8788 -1.1393 5.8686 N.1 1 UNK1 -0.1912 28 H 1.5846 -1.6246 4.5715 H 1 UNK1 0.0284 29 H1 2.4444 -2.4924 5.8208 H 1 UNK1 0.0284 30 H2 2.9613 -2.6173 4.1564 H 1 UNK1 0.0284 31 H3 3.6338 1.2607 4.9913 H 1 UNK1 0.0585 32 H4 1.2500 -0.2498 4.8507 H 1 UNK1 0.0357 33 H5 0.2182 2.6121 4.7405 H 1 UNK1 0.0425 34 H6 2.8434 5.6935 5.1703 H 1 UNK1 0.0750 35 H7 3.5215 4.6526 6.3990 H 1 UNK1 0.0750 36 H8 0.3603 9.5313 9.7883 H 1 UNK1 0.0612 37 H9 1.0451 8.4948 11.0170 H 1 UNK1 0.0612 38 H10 -2.5019 8.4482 11.7121 H 1 UNK1 0.0524 39 H11 -1.6271 9.8622 11.1750 H 1 UNK1 0.0524 40 H12 -0.9423 8.8256 12.4037 H 1 UNK1 0.0524 41 H13 3.3869 2.0665 2.9483 H 1 UNK1 0.0235 42 H14 2.3766 2.5803 1.6185 H 1 UNK1 0.0235 43 H15 2.9689 0.9377 1.6818 H 1 UNK1 0.0235 44 H16 -0.6257 0.6157 2.8468 H 1 UNK1 0.0235 45 H17 0.4733 0.0354 1.6186 H 1 UNK1 0.0235 46 H18 -0.1190 1.6780 1.5554 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 2 26 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 6 1 8 5 23 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 18 ar 14 10 11 ar 15 11 12 ar 16 11 22 1 17 12 13 ar 18 12 21 1 19 13 14 1 20 13 17 ar 21 14 15 1 22 15 16 1 23 17 18 ar 24 17 20 1 25 18 19 1 26 23 24 1 27 23 25 1 28 26 27 3 29 1 28 1 30 1 29 1 31 1 30 1 32 3 31 1 33 4 32 1 34 5 33 1 35 9 34 1 36 9 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 @MOLECULE FDBD02281 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7824 -0.1401 -0.5657 C.3 1 UNK1 -0.0301 2 C1 2.4639 -1.4484 0.1111 C.2 1 UNK1 0.0227 3 C2 1.4612 -1.5197 0.9828 C.2 1 UNK1 -0.0665 4 C3 1.1427 -2.8279 1.6595 C.3 1 UNK1 -0.0024 5 C4 -0.1399 -2.8996 2.4906 C.3 1 UNK1 0.0689 6 C5 -0.8958 -4.2033 2.4927 C.2 1 UNK1 0.3116 7 O -0.4585 -5.1561 1.8920 O.2 1 UNK1 -0.2505 8 O1 -2.0548 -4.3060 3.1619 O.3 1 UNK1 -0.4595 9 C6 -2.7283 -5.5917 3.1203 C.3 1 UNK1 0.1230 10 C7 -4.0023 -5.5175 3.9217 C.ar 1 UNK1 0.0657 11 C8 -3.9894 -5.8224 5.2716 C.ar 1 UNK1 0.1680 12 C9 -5.1615 -5.7537 6.0090 C.ar 1 UNK1 0.1670 13 C10 -6.3443 -5.3803 5.3952 C.ar 1 UNK1 0.0540 14 C11 -7.6183 -5.3056 6.1967 C.3 1 UNK1 0.0779 15 O2 -7.7635 -3.9915 6.7391 O.3 1 UNK1 -0.3782 16 C12 -8.9462 -3.8129 7.5209 C.3 1 UNK1 0.0369 17 C13 -6.3571 -5.0750 4.0454 C.ar 1 UNK1 0.1670 18 C14 -5.1841 -5.1391 3.3091 C.ar 1 UNK1 0.1680 19 F -5.1966 -4.8407 1.9915 F 1 UNK1 -0.2020 20 F1 -7.5118 -4.7105 3.4462 F 1 UNK1 -0.2020 21 F2 -5.1490 -6.0517 7.3267 F 1 UNK1 -0.2020 22 F3 -2.8348 -6.1873 5.8707 F 1 UNK1 -0.2020 23 C15 1.2231 -2.8712 3.1868 C.3 1 UNK1 -0.0144 24 C16 1.7138 -4.1688 3.8320 C.3 1 UNK1 -0.0585 25 C17 1.6202 -1.5829 3.9102 C.3 1 UNK1 -0.0585 26 C18 3.2403 -2.6148 -0.1841 C.1 1 UNK1 0.0942 27 N 3.8563 -3.5402 -0.4183 N.1 1 UNK1 -0.1912 28 H 2.1031 0.6128 -0.2242 H 1 UNK1 0.0284 29 H1 2.6855 -0.2538 -1.6252 H 1 UNK1 0.0284 30 H2 3.7847 0.1496 -0.3282 H 1 UNK1 0.0284 31 H3 0.9016 -0.6791 1.1955 H 1 UNK1 0.0585 32 H4 1.5617 -3.4063 0.8627 H 1 UNK1 0.0357 33 H5 -1.0348 -2.3164 2.5540 H 1 UNK1 0.0425 34 H6 -2.0891 -6.3428 3.5353 H 1 UNK1 0.0750 35 H7 -2.9592 -5.8407 2.1056 H 1 UNK1 0.0750 36 H8 -7.5805 -6.0183 6.9939 H 1 UNK1 0.0612 37 H9 -8.4520 -5.5238 5.5625 H 1 UNK1 0.0612 38 H10 -8.9819 -2.8090 7.8895 H 1 UNK1 0.0524 39 H11 -8.9354 -4.4952 8.3450 H 1 UNK1 0.0524 40 H12 -9.8069 -4.0007 6.9136 H 1 UNK1 0.0524 41 H13 1.3832 -5.0037 3.2501 H 1 UNK1 0.0235 42 H14 1.3184 -4.2460 4.8233 H 1 UNK1 0.0235 43 H15 2.7830 -4.1642 3.8738 H 1 UNK1 0.0235 44 H16 1.2289 -0.7405 3.3791 H 1 UNK1 0.0235 45 H17 2.6870 -1.5127 3.9540 H 1 UNK1 0.0235 46 H18 1.2225 -1.5945 4.9035 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 2 26 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 6 1 8 5 23 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 18 ar 14 10 11 ar 15 11 12 ar 16 11 22 1 17 12 13 ar 18 12 21 1 19 13 14 1 20 13 17 ar 21 14 15 1 22 15 16 1 23 17 18 ar 24 17 20 1 25 18 19 1 26 23 24 1 27 23 25 1 28 26 27 3 29 1 28 1 30 1 29 1 31 1 30 1 32 3 31 1 33 4 32 1 34 5 33 1 35 9 34 1 36 9 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 @MOLECULE FDBD02282 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0227 1.4930 0.0307 C.3 1 UNK1 -0.0618 2 C1 0.0146 -0.0370 0.0207 C.3 1 UNK1 -0.0372 3 C2 -1.4089 -0.5317 0.0161 C.2 1 UNK1 -0.0808 4 C3 -1.8393 -1.2793 -0.9698 C.2 1 UNK1 -0.0225 5 C4 -0.9564 -1.5322 -2.1646 C.3 1 UNK1 -0.0393 6 C5 -3.2173 -1.8864 -0.9091 C.3 1 UNK1 0.2086 7 C6 -4.0525 -1.3155 -1.9783 C.1 1 UNK1 0.1119 8 N -4.6971 -0.8748 -2.8035 N.1 1 UNK1 -0.1923 9 O -3.1209 -3.3243 -1.0859 O.3 1 UNK1 -0.4415 10 C7 -4.0529 -4.0767 -0.4800 C.2 1 UNK1 0.3129 11 O1 -4.9205 -3.5511 0.1764 O.2 1 UNK1 -0.2504 12 C8 -4.0171 -5.5769 -0.6184 C.3 1 UNK1 0.0689 13 C9 -3.6728 -6.3934 0.6289 C.3 1 UNK1 -0.0011 14 C10 -3.3954 -5.6358 1.9018 C.2 1 UNK1 -0.0499 15 C11 -2.9319 -6.2689 2.9550 C.2 1 UNK1 0.1029 16 Cl -2.6386 -7.9783 2.8808 Cl 1 UNK1 -0.0708 17 Cl1 -2.6124 -5.3962 4.4213 Cl 1 UNK1 -0.0708 18 C12 -5.1070 -6.3784 0.0961 C.3 1 UNK1 -0.0143 19 C13 -6.1498 -5.5955 0.8965 C.3 1 UNK1 -0.0585 20 C14 -5.6181 -7.6456 -0.5923 C.3 1 UNK1 -0.0585 21 H 1.0334 1.8443 0.0340 H 1 UNK1 0.0233 22 H1 -0.4806 1.8466 0.9062 H 1 UNK1 0.0233 23 H2 -0.4790 1.8580 -0.8411 H 1 UNK1 0.0233 24 H3 0.5163 -0.4020 0.8925 H 1 UNK1 0.0305 25 H4 0.5180 -0.3907 -0.8548 H 1 UNK1 0.0305 26 H5 -2.0446 -0.2815 0.7896 H 1 UNK1 0.0573 27 H6 -0.0235 -1.0250 -2.0325 H 1 UNK1 0.0276 28 H7 -1.4384 -1.1680 -3.0477 H 1 UNK1 0.0276 29 H8 -0.7804 -2.5831 -2.2619 H 1 UNK1 0.0276 30 H9 -3.6596 -1.6728 0.0415 H 1 UNK1 0.0945 31 H10 -3.6444 -5.5317 -1.6204 H 1 UNK1 0.0425 32 H11 -2.9594 -7.1563 0.8614 H 1 UNK1 0.0357 33 H12 -3.5696 -4.6196 1.9459 H 1 UNK1 0.0598 34 H13 -5.6905 -4.7337 1.3338 H 1 UNK1 0.0235 35 H14 -6.5475 -6.2189 1.6699 H 1 UNK1 0.0235 36 H15 -6.9407 -5.2864 0.2455 H 1 UNK1 0.0235 37 H16 -4.8139 -8.1136 -1.1207 H 1 UNK1 0.0235 38 H17 -6.3956 -7.3885 -1.2810 H 1 UNK1 0.0235 39 H18 -6.0023 -8.3209 0.1434 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 6 7 1 7 6 9 1 8 7 8 3 9 9 10 1 10 10 11 2 11 10 12 1 12 12 18 1 13 12 13 1 14 13 14 1 15 13 18 1 16 14 15 2 17 15 16 1 18 15 17 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 12 31 1 32 13 32 1 33 14 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 37 1 38 20 38 1 39 20 39 1 @MOLECULE FDBD02283 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1973 -3.2465 -0.8443 C.3 1 UNK1 -0.0585 2 C1 0.7027 -4.5763 -0.2814 C.3 1 UNK1 -0.0143 3 C2 -0.1656 -5.7971 -0.5921 C.3 1 UNK1 -0.0585 4 C3 2.2170 -4.7848 -0.2133 C.3 1 UNK1 -0.0011 5 C4 3.0964 -3.6645 -0.7059 C.2 1 UNK1 -0.0499 6 C5 3.9286 -3.8718 -1.7004 C.2 1 UNK1 0.1029 7 Cl 4.0156 -5.4363 -2.4477 Cl 1 UNK1 -0.0708 8 Cl1 4.9417 -2.5813 -2.2679 Cl 1 UNK1 -0.0708 9 C6 1.4193 -4.5447 1.0701 C.3 1 UNK1 0.0689 10 C7 1.5733 -3.2060 1.7448 C.2 1 UNK1 0.3116 11 O 1.1383 -2.2099 1.2171 O.2 1 UNK1 -0.2505 12 O1 2.1936 -3.1203 2.9321 O.3 1 UNK1 -0.4596 13 C8 2.3056 -1.7989 3.5234 C.3 1 UNK1 0.1176 14 C9 3.0254 -1.8987 4.8436 C.ar 1 UNK1 -0.0068 15 C10 2.3085 -2.1114 6.0070 C.ar 1 UNK1 -0.0551 16 C11 2.9658 -2.2039 7.2197 C.ar 1 UNK1 -0.0579 17 C12 4.3411 -2.0835 7.2723 C.ar 1 UNK1 -0.0193 18 C13 5.0627 -1.8701 6.1067 C.ar 1 UNK1 0.1288 19 C14 4.4009 -1.7833 4.8900 C.ar 1 UNK1 -0.0129 20 O2 6.4154 -1.7513 6.1558 O.3 1 UNK1 -0.4560 21 C15 7.0702 -1.4357 5.0077 C.ar 1 UNK1 0.1284 22 C16 7.2702 -0.1061 4.6647 C.ar 1 UNK1 -0.0193 23 C17 7.9361 0.2120 3.4970 C.ar 1 UNK1 -0.0583 24 C18 8.4027 -0.7931 2.6699 C.ar 1 UNK1 -0.0615 25 C19 8.2042 -2.1188 3.0091 C.ar 1 UNK1 -0.0583 26 C20 7.5448 -2.4424 4.1791 C.ar 1 UNK1 -0.0193 27 H -0.8726 -3.2380 -0.8329 H 1 UNK1 0.0235 28 H1 0.5442 -3.1299 -1.8498 H 1 UNK1 0.0235 29 H2 0.5668 -2.4416 -0.2439 H 1 UNK1 0.0235 30 H3 -1.1955 -5.5074 -0.6084 H 1 UNK1 0.0235 31 H4 -0.0165 -6.5419 0.1615 H 1 UNK1 0.0235 32 H5 0.1080 -6.1957 -1.5466 H 1 UNK1 0.0235 33 H6 2.8933 -5.5407 -0.5541 H 1 UNK1 0.0357 34 H7 3.0446 -2.7344 -0.2617 H 1 UNK1 0.0598 35 H8 1.3061 -5.0630 1.9993 H 1 UNK1 0.0425 36 H9 1.3276 -1.3942 3.6801 H 1 UNK1 0.0749 37 H10 2.8551 -1.1590 2.8650 H 1 UNK1 0.0749 38 H11 1.2811 -2.2012 5.9698 H 1 UNK1 0.0621 39 H12 2.4287 -2.3630 8.0864 H 1 UNK1 0.0619 40 H13 4.8313 -2.1522 8.1779 H 1 UNK1 0.0654 41 H14 4.9361 -1.6326 4.0206 H 1 UNK1 0.0658 42 H15 6.9218 0.6444 5.2814 H 1 UNK1 0.0654 43 H16 8.0855 1.2007 3.2417 H 1 UNK1 0.0619 44 H17 8.8999 -0.5534 1.7979 H 1 UNK1 0.0618 45 H18 8.5489 -2.8671 2.3877 H 1 UNK1 0.0619 46 H19 7.4053 -3.4320 4.4366 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 20 1 22 20 21 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 9 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @MOLECULE FDBD02284 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1958 -3.2468 -0.8449 C.3 1 UNK1 -0.0585 2 C1 0.7012 -4.5766 -0.2820 C.3 1 UNK1 -0.0143 3 C2 -0.1672 -5.7974 -0.5926 C.3 1 UNK1 -0.0585 4 C3 2.2154 -4.7851 -0.2140 C.3 1 UNK1 -0.0011 5 C4 2.7378 -6.1773 -0.4589 C.2 1 UNK1 -0.0499 6 C5 3.5675 -6.4021 -1.4518 C.2 1 UNK1 0.1029 7 Cl 4.0624 -5.0955 -2.4822 Cl 1 UNK1 -0.0708 8 Cl1 4.1693 -8.0058 -1.7339 Cl 1 UNK1 -0.0708 9 C6 1.4179 -4.5449 1.0694 C.3 1 UNK1 0.0689 10 C7 1.5723 -3.2064 1.7444 C.2 1 UNK1 0.3116 11 O 1.1378 -2.2101 1.2169 O.2 1 UNK1 -0.2505 12 O1 2.1927 -3.1211 2.9317 O.3 1 UNK1 -0.4596 13 C8 2.3052 -1.7999 3.5232 C.3 1 UNK1 0.1176 14 C9 3.0250 -1.9002 4.8434 C.ar 1 UNK1 -0.0068 15 C10 2.3080 -2.1128 6.0067 C.ar 1 UNK1 -0.0551 16 C11 2.9653 -2.2058 7.2194 C.ar 1 UNK1 -0.0579 17 C12 4.3407 -2.0859 7.2721 C.ar 1 UNK1 -0.0193 18 C13 5.0623 -1.8726 6.1065 C.ar 1 UNK1 0.1288 19 C14 4.4006 -1.7853 4.8898 C.ar 1 UNK1 -0.0129 20 O2 6.4151 -1.7543 6.1556 O.3 1 UNK1 -0.4560 21 C15 7.0699 -1.4387 5.0075 C.ar 1 UNK1 0.1284 22 C16 7.2705 -0.1092 4.6648 C.ar 1 UNK1 -0.0193 23 C17 7.9364 0.2089 3.4971 C.ar 1 UNK1 -0.0583 24 C18 8.4026 -0.7962 2.6699 C.ar 1 UNK1 -0.0615 25 C19 8.2037 -2.1219 3.0089 C.ar 1 UNK1 -0.0583 26 C20 7.5442 -2.4454 4.1787 C.ar 1 UNK1 -0.0193 27 H -0.8741 -3.2382 -0.8335 H 1 UNK1 0.0235 28 H1 0.5427 -3.1302 -1.8504 H 1 UNK1 0.0235 29 H2 0.5654 -2.4419 -0.2445 H 1 UNK1 0.0235 30 H3 -1.1971 -5.5077 -0.6089 H 1 UNK1 0.0235 31 H4 -0.0181 -6.5422 0.1610 H 1 UNK1 0.0235 32 H5 0.1063 -6.1961 -1.5471 H 1 UNK1 0.0235 33 H6 3.0645 -4.3252 -0.6749 H 1 UNK1 0.0357 34 H7 2.4436 -6.9540 0.1536 H 1 UNK1 0.0598 35 H8 1.3047 -5.0631 1.9987 H 1 UNK1 0.0425 36 H9 1.3273 -1.3949 3.6800 H 1 UNK1 0.0749 37 H10 2.8549 -1.1601 2.8649 H 1 UNK1 0.0749 38 H11 1.2806 -2.2022 5.9695 H 1 UNK1 0.0621 39 H12 2.4281 -2.3649 8.0861 H 1 UNK1 0.0619 40 H13 4.8308 -2.1549 8.1777 H 1 UNK1 0.0654 41 H14 4.9359 -1.6347 4.0204 H 1 UNK1 0.0658 42 H15 6.9225 0.6413 5.2818 H 1 UNK1 0.0654 43 H16 8.0861 1.1976 3.2419 H 1 UNK1 0.0619 44 H17 8.8999 -0.5565 1.7980 H 1 UNK1 0.0618 45 H18 8.5483 -2.8703 2.3874 H 1 UNK1 0.0619 46 H19 7.4044 -3.4350 4.4360 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 20 1 22 20 21 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 9 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @MOLECULE FDBD02285 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1958 -3.2468 -0.8449 C.3 1 UNK1 -0.0585 2 C1 0.7012 -4.5766 -0.2820 C.3 1 UNK1 -0.0143 3 C2 -0.1672 -5.7974 -0.5926 C.3 1 UNK1 -0.0585 4 C3 2.2154 -4.7851 -0.2140 C.3 1 UNK1 -0.0011 5 C4 2.7378 -6.1773 -0.4589 C.2 1 UNK1 -0.0499 6 C5 3.5675 -6.4021 -1.4518 C.2 1 UNK1 0.1029 7 Cl 4.0624 -5.0955 -2.4822 Cl 1 UNK1 -0.0708 8 Cl1 4.1693 -8.0058 -1.7339 Cl 1 UNK1 -0.0708 9 C6 1.4179 -4.5449 1.0694 C.3 1 UNK1 0.0689 10 C7 1.5723 -3.2064 1.7444 C.2 1 UNK1 0.3116 11 O 1.1378 -2.2101 1.2169 O.2 1 UNK1 -0.2505 12 O1 2.1927 -3.1211 2.9317 O.3 1 UNK1 -0.4596 13 C8 2.3052 -1.7999 3.5232 C.3 1 UNK1 0.1176 14 C9 3.0250 -1.9002 4.8434 C.ar 1 UNK1 -0.0068 15 C10 2.3080 -2.1128 6.0067 C.ar 1 UNK1 -0.0551 16 C11 2.9653 -2.2058 7.2194 C.ar 1 UNK1 -0.0579 17 C12 4.3407 -2.0859 7.2721 C.ar 1 UNK1 -0.0193 18 C13 5.0623 -1.8726 6.1065 C.ar 1 UNK1 0.1288 19 C14 4.4006 -1.7853 4.8898 C.ar 1 UNK1 -0.0129 20 O2 6.4151 -1.7543 6.1556 O.3 1 UNK1 -0.4560 21 C15 7.0699 -1.4387 5.0075 C.ar 1 UNK1 0.1284 22 C16 7.2705 -0.1092 4.6648 C.ar 1 UNK1 -0.0193 23 C17 7.9364 0.2089 3.4971 C.ar 1 UNK1 -0.0583 24 C18 8.4026 -0.7962 2.6699 C.ar 1 UNK1 -0.0615 25 C19 8.2037 -2.1219 3.0089 C.ar 1 UNK1 -0.0583 26 C20 7.5442 -2.4454 4.1787 C.ar 1 UNK1 -0.0193 27 H -0.8741 -3.2382 -0.8335 H 1 UNK1 0.0235 28 H1 0.5427 -3.1302 -1.8504 H 1 UNK1 0.0235 29 H2 0.5654 -2.4419 -0.2445 H 1 UNK1 0.0235 30 H3 -1.1971 -5.5077 -0.6089 H 1 UNK1 0.0235 31 H4 -0.0181 -6.5422 0.1610 H 1 UNK1 0.0235 32 H5 0.1063 -6.1961 -1.5471 H 1 UNK1 0.0235 33 H6 3.0645 -4.3252 -0.6749 H 1 UNK1 0.0357 34 H7 2.4436 -6.9540 0.1536 H 1 UNK1 0.0598 35 H8 1.3047 -5.0631 1.9987 H 1 UNK1 0.0425 36 H9 1.3273 -1.3949 3.6800 H 1 UNK1 0.0749 37 H10 2.8549 -1.1601 2.8649 H 1 UNK1 0.0749 38 H11 1.2806 -2.2022 5.9695 H 1 UNK1 0.0621 39 H12 2.4281 -2.3649 8.0861 H 1 UNK1 0.0619 40 H13 4.8308 -2.1549 8.1777 H 1 UNK1 0.0654 41 H14 4.9359 -1.6347 4.0204 H 1 UNK1 0.0658 42 H15 6.9225 0.6413 5.2818 H 1 UNK1 0.0654 43 H16 8.0861 1.1976 3.2419 H 1 UNK1 0.0619 44 H17 8.8999 -0.5565 1.7980 H 1 UNK1 0.0618 45 H18 8.5483 -2.8703 2.3874 H 1 UNK1 0.0619 46 H19 7.4044 -3.4350 4.4360 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 20 1 22 20 21 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 9 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @MOLECULE FDBD02286 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.1717 -0.6887 4.0655 C.3 1 UNK1 -0.0440 2 C1 -4.1949 -1.7246 3.5717 C.2 1 UNK1 -0.0793 3 C2 -2.9102 -1.4682 3.5759 C.2 1 UNK1 -0.0809 4 C3 -2.4092 -0.1373 4.0745 C.3 1 UNK1 -0.0033 5 C4 -0.8980 0.0298 4.2451 C.3 1 UNK1 0.0688 6 C5 -0.0244 -1.1491 3.9016 C.2 1 UNK1 0.3116 7 O 0.7246 -1.0907 2.9554 O.2 1 UNK1 -0.2505 8 O1 -0.0784 -2.2642 4.6469 O.3 1 UNK1 -0.4596 9 C6 0.7911 -3.3600 4.2577 C.3 1 UNK1 0.1176 10 C7 0.5942 -4.5175 5.2024 C.ar 1 UNK1 -0.0068 11 C8 1.3628 -4.6125 6.3482 C.ar 1 UNK1 -0.0551 12 C9 1.1844 -5.6728 7.2172 C.ar 1 UNK1 -0.0579 13 C10 0.2376 -6.6407 6.9427 C.ar 1 UNK1 -0.0193 14 C11 -0.5348 -6.5478 5.7940 C.ar 1 UNK1 0.1288 15 C12 -0.3577 -5.4794 4.9262 C.ar 1 UNK1 -0.0129 16 O2 -1.4667 -7.4985 5.5216 O.3 1 UNK1 -0.4560 17 C13 -1.1666 -8.4362 4.5850 C.ar 1 UNK1 0.1284 18 C14 0.1012 -8.4758 4.0226 C.ar 1 UNK1 -0.0193 19 C15 0.4037 -9.4299 3.0706 C.ar 1 UNK1 -0.0583 20 C16 -0.5558 -10.3447 2.6777 C.ar 1 UNK1 -0.0615 21 C17 -1.8201 -10.3072 3.2363 C.ar 1 UNK1 -0.0583 22 C18 -2.1258 -9.3592 4.1935 C.ar 1 UNK1 -0.0193 23 C19 -1.6203 0.7330 3.0942 C.3 1 UNK1 -0.0144 24 C20 -1.4004 0.1854 1.6825 C.3 1 UNK1 -0.0585 25 C21 -1.7991 2.2492 3.1936 C.3 1 UNK1 -0.0585 26 C22 -4.6959 -3.0556 3.0730 C.3 1 UNK1 -0.0440 27 H -4.6381 0.1849 4.3770 H 1 UNK1 0.0274 28 H1 -5.7228 -1.0840 4.8931 H 1 UNK1 0.0274 29 H2 -5.8478 -0.4315 3.2770 H 1 UNK1 0.0274 30 H3 -2.2413 -2.1776 3.2378 H 1 UNK1 0.0575 31 H4 -3.2631 0.0123 4.7017 H 1 UNK1 0.0356 32 H5 -0.2562 0.3448 5.0412 H 1 UNK1 0.0425 33 H6 1.8106 -3.0374 4.2965 H 1 UNK1 0.0749 34 H7 0.5522 -3.6683 3.2613 H 1 UNK1 0.0749 35 H8 2.0708 -3.8906 6.5549 H 1 UNK1 0.0621 36 H9 1.7590 -5.7413 8.0717 H 1 UNK1 0.0619 37 H10 0.1050 -7.4322 7.5916 H 1 UNK1 0.0654 38 H11 -0.9367 -5.4037 4.0753 H 1 UNK1 0.0658 39 H12 0.8176 -7.7930 4.3153 H 1 UNK1 0.0654 40 H13 1.3466 -9.4600 2.6523 H 1 UNK1 0.0619 41 H14 -0.3279 -11.0567 1.9663 H 1 UNK1 0.0618 42 H15 -2.5360 -10.9880 2.9379 H 1 UNK1 0.0619 43 H16 -3.0667 -9.3375 4.6170 H 1 UNK1 0.0654 44 H17 -1.2878 -0.8778 1.7259 H 1 UNK1 0.0235 45 H18 -0.5169 0.6209 1.2646 H 1 UNK1 0.0235 46 H19 -2.2428 0.4301 1.0698 H 1 UNK1 0.0235 47 H20 -1.9451 2.5248 4.2171 H 1 UNK1 0.0235 48 H21 -2.6516 2.5462 2.6192 H 1 UNK1 0.0235 49 H22 -0.9257 2.7370 2.8140 H 1 UNK1 0.0235 50 H23 -5.7632 -3.0843 3.1439 H 1 UNK1 0.0274 51 H24 -4.2776 -3.8400 3.6685 H 1 UNK1 0.0274 52 H25 -4.4026 -3.1875 2.0525 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 26 1 4 3 4 1 5 4 23 1 6 4 5 1 7 5 6 1 8 5 23 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 16 1 20 16 17 1 21 17 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 23 24 1 28 23 25 1 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 9 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 15 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @MOLECULE FDBD02287 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.6763 4.4584 4.6562 C.1 1 UNK1 -0.1188 2 C1 6.5940 4.0568 4.4424 C.1 1 UNK1 -0.1008 3 C2 5.2370 3.5534 4.1744 C.3 1 UNK1 0.0373 4 C3 5.0414 3.4034 2.6877 C.2 1 UNK1 0.0093 5 C4 5.2224 2.2672 2.0300 C.2 1 UNK1 -0.0249 6 C5 5.6464 0.9668 2.6627 C.3 1 UNK1 -0.0396 7 C6 4.9444 2.4573 0.5599 C.3 1 UNK1 0.1315 8 C7 4.5497 3.9364 0.4024 C.3 1 UNK1 0.0512 9 C8 4.6251 4.4908 1.8089 C.2 1 UNK1 0.1640 10 O 4.3897 5.6331 2.1432 O.2 1 UNK1 -0.2922 11 O1 6.1364 2.1701 -0.2178 O.3 1 UNK1 -0.4562 12 C9 5.9540 1.6913 -1.4584 C.2 1 UNK1 0.3119 13 O2 4.8352 1.5178 -1.8806 O.2 1 UNK1 -0.2505 14 C10 7.1445 1.3700 -2.3248 C.3 1 UNK1 0.0688 15 C11 7.0992 1.8253 -3.7847 C.3 1 UNK1 -0.0033 16 C12 5.8675 2.5607 -4.2464 C.2 1 UNK1 -0.0809 17 C13 5.0779 2.0193 -5.1406 C.2 1 UNK1 -0.0793 18 C14 5.3226 0.6068 -5.6052 C.3 1 UNK1 -0.0440 19 C15 3.9250 2.8090 -5.7046 C.3 1 UNK1 -0.0440 20 C16 8.0162 2.5385 -2.7891 C.3 1 UNK1 -0.0144 21 C17 7.6125 3.9438 -2.3383 C.3 1 UNK1 -0.0585 22 C18 9.5211 2.2917 -2.9127 C.3 1 UNK1 -0.0585 23 H 8.5926 4.7984 4.8372 H 1 UNK1 0.1228 24 H1 4.5174 4.2446 4.5609 H 1 UNK1 0.0447 25 H2 5.1091 2.6028 4.6487 H 1 UNK1 0.0447 26 H3 5.7762 1.1080 3.7154 H 1 UNK1 0.0276 27 H4 6.5700 0.6439 2.2296 H 1 UNK1 0.0276 28 H5 4.8940 0.2253 2.4924 H 1 UNK1 0.0276 29 H6 4.1735 1.8012 0.2132 H 1 UNK1 0.0786 30 H7 3.5575 4.0252 0.0119 H 1 UNK1 0.0385 31 H8 5.1856 4.4605 -0.2801 H 1 UNK1 0.0385 32 H9 7.3267 0.4406 -1.8269 H 1 UNK1 0.0425 33 H10 7.2365 1.3465 -4.7317 H 1 UNK1 0.0356 34 H11 5.6460 3.4909 -3.8581 H 1 UNK1 0.0575 35 H12 6.1771 0.2080 -5.0996 H 1 UNK1 0.0274 36 H13 5.4991 0.6040 -6.6605 H 1 UNK1 0.0274 37 H14 4.4653 0.0055 -5.3854 H 1 UNK1 0.0274 38 H15 3.9086 3.7825 -5.2609 H 1 UNK1 0.0274 39 H16 3.0070 2.3033 -5.4891 H 1 UNK1 0.0274 40 H17 4.0408 2.9019 -6.7643 H 1 UNK1 0.0274 41 H18 6.5458 4.0086 -2.2850 H 1 UNK1 0.0235 42 H19 7.9789 4.6628 -3.0410 H 1 UNK1 0.0235 43 H20 8.0305 4.1428 -1.3736 H 1 UNK1 0.0235 44 H21 9.6924 1.2849 -3.2320 H 1 UNK1 0.0235 45 H22 9.9875 2.4488 -1.9626 H 1 UNK1 0.0235 46 H23 9.9359 2.9688 -3.6299 H 1 UNK1 0.0235 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 20 1 16 14 15 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @MOLECULE FDBD02288 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4279 -7.1223 5.2137 C.3 1 UNK1 -0.0468 2 C1 1.3982 -6.0130 4.1941 C.2 1 UNK1 -0.0907 3 C2 0.6928 -6.1489 3.0986 C.2 1 UNK1 -0.0838 4 C3 0.6631 -5.0396 2.0790 C.3 1 UNK1 -0.0036 5 C4 -0.0089 -5.3323 0.7360 C.3 1 UNK1 0.0688 6 C5 -0.5903 -6.7079 0.5340 C.2 1 UNK1 0.3116 7 O -1.3785 -7.1540 1.3338 O.2 1 UNK1 -0.2505 8 O1 -0.2326 -7.4375 -0.5344 O.3 1 UNK1 -0.4595 9 C6 -0.8324 -8.7534 -0.6648 C.3 1 UNK1 0.1230 10 C7 -0.3158 -9.4193 -1.9141 C.ar 1 UNK1 0.0657 11 C8 -0.9800 -9.2460 -3.1157 C.ar 1 UNK1 0.1680 12 C9 -0.5046 -9.8582 -4.2652 C.ar 1 UNK1 0.1646 13 C10 0.6342 -10.6427 -4.2109 C.ar 1 UNK1 0.0256 14 C11 1.1510 -11.3082 -5.4603 C.3 1 UNK1 -0.0341 15 C12 1.2987 -10.8157 -3.0093 C.ar 1 UNK1 0.1646 16 C13 0.8259 -10.1995 -1.8608 C.ar 1 UNK1 0.1680 17 F 1.4748 -10.3680 -0.6879 F 1 UNK1 -0.2020 18 F1 2.4104 -11.5815 -2.9563 F 1 UNK1 -0.2021 19 F2 -1.1532 -9.6894 -5.4382 F 1 UNK1 -0.2021 20 F3 -2.0920 -8.4805 -3.1687 F 1 UNK1 -0.2020 21 C14 -0.6957 -4.4172 1.7517 C.3 1 UNK1 -0.0144 22 C15 -1.9203 -4.9686 2.4846 C.3 1 UNK1 -0.0585 23 C16 -0.7305 -2.9191 1.4426 C.3 1 UNK1 -0.0585 24 H 2.0507 -6.8352 6.0350 H 1 UNK1 0.0272 25 H1 1.8188 -8.0106 4.7631 H 1 UNK1 0.0272 26 H2 0.4352 -7.3088 5.5669 H 1 UNK1 0.0272 27 H3 1.9336 -5.1463 4.3589 H 1 UNK1 0.0566 28 H4 0.1574 -7.0156 2.9338 H 1 UNK1 0.0572 29 H5 1.6166 -4.6600 2.3817 H 1 UNK1 0.0356 30 H6 0.2795 -5.2423 -0.2905 H 1 UNK1 0.0425 31 H7 -1.8962 -8.6560 -0.7264 H 1 UNK1 0.0750 32 H8 -0.5774 -9.3477 0.1877 H 1 UNK1 0.0750 33 H9 0.5143 -11.0629 -6.2845 H 1 UNK1 0.0279 34 H10 1.1615 -12.3691 -5.3211 H 1 UNK1 0.0279 35 H11 2.1442 -10.9652 -5.6624 H 1 UNK1 0.0279 36 H12 -1.7942 -6.0182 2.6502 H 1 UNK1 0.0235 37 H13 -2.7953 -4.8038 1.8912 H 1 UNK1 0.0235 38 H14 -2.0279 -4.4695 3.4249 H 1 UNK1 0.0235 39 H15 0.1674 -2.6393 0.9323 H 1 UNK1 0.0235 40 H16 -0.8079 -2.3681 2.3565 H 1 UNK1 0.0235 41 H17 -1.5753 -2.7023 0.8228 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 21 1 5 4 5 1 6 5 6 1 7 5 21 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 10 16 ar 13 10 11 ar 14 11 12 ar 15 11 20 1 16 12 13 ar 17 12 19 1 18 13 14 1 19 13 15 ar 20 15 16 ar 21 15 18 1 22 16 17 1 23 21 22 1 24 21 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 9 31 1 33 9 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 22 36 1 38 22 37 1 39 22 38 1 40 23 39 1 41 23 40 1 42 23 41 1 @MOLECULE FDBD02289 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.5779 1.1393 -2.9081 C.1 1 UNK1 -0.1187 2 C1 11.6428 0.5019 -2.5955 C.1 1 UNK1 -0.0978 3 C2 10.4704 -0.2973 -2.2036 C.3 1 UNK1 0.0669 4 C3 9.3897 0.6167 -1.6862 C.ar 1 UNK1 0.1173 5 C4 8.4197 1.1850 -2.4249 C.ar 1 UNK1 -0.0131 6 C5 7.6315 1.9576 -1.5414 C.ar 1 UNK1 0.0306 7 C6 6.4230 2.7820 -1.9033 C.3 1 UNK1 0.1207 8 O 6.1711 2.6715 -3.3290 O.3 1 UNK1 -0.4595 9 C7 5.1215 3.3512 -3.8169 C.2 1 UNK1 0.3116 10 O1 4.4360 4.0166 -3.0771 O.2 1 UNK1 -0.2505 11 C8 4.7981 3.2845 -5.2873 C.3 1 UNK1 0.0688 12 C9 4.5325 4.6051 -6.0128 C.3 1 UNK1 -0.0033 13 C10 4.6144 5.8730 -5.2024 C.2 1 UNK1 -0.0809 14 C11 4.2336 7.0114 -5.7269 C.2 1 UNK1 -0.0793 15 C12 3.7136 7.0531 -7.1408 C.3 1 UNK1 -0.0440 16 C13 4.3155 8.2793 -4.9165 C.3 1 UNK1 -0.0440 17 C14 5.8347 3.8423 -6.2646 C.3 1 UNK1 -0.0144 18 C15 7.1203 4.4251 -5.6743 C.3 1 UNK1 -0.0585 19 C16 5.9889 3.1332 -7.6116 C.3 1 UNK1 -0.0585 20 C17 8.1669 1.8152 -0.3156 C.ar 1 UNK1 0.1086 21 C18 7.6578 2.4585 0.9486 C.3 1 UNK1 -0.0060 22 O2 9.2281 0.9973 -0.4084 O.2 1 UNK1 -0.4635 23 H 13.3696 1.6789 -3.1728 H 1 UNK1 0.1228 24 H1 10.7503 -0.9887 -1.4364 H 1 UNK1 0.0477 25 H2 10.1056 -0.8358 -3.0532 H 1 UNK1 0.0477 26 H3 8.2781 1.0776 -3.4415 H 1 UNK1 0.0656 27 H4 6.6015 3.8064 -1.6510 H 1 UNK1 0.0750 28 H5 5.5721 2.4244 -1.3620 H 1 UNK1 0.0750 29 H6 4.2741 2.3570 -5.1872 H 1 UNK1 0.0425 30 H7 3.7457 4.9845 -6.6307 H 1 UNK1 0.0356 31 H8 4.9705 5.8444 -4.2342 H 1 UNK1 0.0575 32 H9 3.7282 6.0668 -7.5554 H 1 UNK1 0.0274 33 H10 4.3330 7.6968 -7.7298 H 1 UNK1 0.0274 34 H11 2.7104 7.4253 -7.1410 H 1 UNK1 0.0274 35 H12 4.7052 8.0571 -3.9451 H 1 UNK1 0.0274 36 H13 3.3385 8.7048 -4.8202 H 1 UNK1 0.0274 37 H14 4.9610 8.9762 -5.4089 H 1 UNK1 0.0274 38 H15 6.9018 4.8954 -4.7384 H 1 UNK1 0.0235 39 H16 7.5275 5.1478 -6.3502 H 1 UNK1 0.0235 40 H17 7.8307 3.6397 -5.5215 H 1 UNK1 0.0235 41 H18 5.0366 2.7656 -7.9322 H 1 UNK1 0.0235 42 H19 6.6706 2.3150 -7.5080 H 1 UNK1 0.0235 43 H20 6.3674 3.8231 -8.3366 H 1 UNK1 0.0235 44 H21 6.8003 3.0577 0.7236 H 1 UNK1 0.0308 45 H22 8.4243 3.0760 1.3682 H 1 UNK1 0.0308 46 H23 7.3874 1.6985 1.6516 H 1 UNK1 0.0308 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 22 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 20 ar 9 7 8 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 17 1 14 11 12 1 15 12 13 1 16 12 17 1 17 13 14 2 18 14 15 1 19 14 16 1 20 17 18 1 21 17 19 1 22 20 21 1 23 20 22 ar 24 1 23 1 25 3 24 1 26 3 25 1 27 5 26 1 28 7 27 1 29 7 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE FDBD02290 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2401 1.4331 2.3162 C.3 1 UNK1 -0.0332 2 C1 -2.4340 0.5725 1.3778 C.2 1 UNK1 0.0299 3 C2 -1.4079 -0.1370 1.8414 C.2 1 UNK1 -0.0699 4 C3 -1.0521 -0.0797 3.3047 C.3 1 UNK1 -0.0028 5 C4 0.2526 -0.7491 3.7413 C.3 1 UNK1 0.0688 6 C5 1.0280 -0.0997 4.8585 C.2 1 UNK1 0.3116 7 O 0.5898 0.8846 5.4053 O.2 1 UNK1 -0.2505 8 O1 2.2054 -0.6148 5.2460 O.3 1 UNK1 -0.4595 9 C6 2.8970 0.0627 6.3282 C.3 1 UNK1 0.1204 10 C7 4.1901 -0.6526 6.6235 C.ar 1 UNK1 0.0277 11 C8 4.3759 -1.7141 7.5387 C.ar 1 UNK1 -0.0140 12 C9 5.6772 -2.0508 7.4860 C.ar 1 UNK1 0.1095 13 C10 6.3395 -3.1380 8.2925 C.3 1 UNK1 0.0307 14 C11 6.2761 -4.4373 7.5317 C.ar 1 UNK1 -0.0401 15 C12 5.1959 -5.2838 7.6983 C.ar 1 UNK1 -0.0582 16 C13 5.1377 -6.4756 7.0004 C.ar 1 UNK1 -0.0615 17 C14 6.1595 -6.8208 6.1357 C.ar 1 UNK1 -0.0617 18 C15 7.2392 -5.9740 5.9685 C.ar 1 UNK1 -0.0615 19 C16 7.2953 -4.7801 6.6631 C.ar 1 UNK1 -0.0582 20 O2 6.2859 -1.2542 6.5924 O.2 1 UNK1 -0.4671 21 C17 5.3879 -0.4076 6.0625 C.ar 1 UNK1 0.0985 22 C18 -1.0921 -1.3902 4.0933 C.3 1 UNK1 -0.0144 23 C19 -1.5462 -1.3229 5.5528 C.3 1 UNK1 -0.0585 24 C20 -1.4898 -2.6587 3.3359 C.3 1 UNK1 -0.0585 25 C21 -2.7809 0.5166 -0.0490 C.2 1 UNK1 0.3343 26 O3 -2.1307 -0.1775 -0.8058 O.2 1 UNK1 -0.2453 27 O4 -3.8202 1.2352 -0.5186 O.3 1 UNK1 -0.4647 28 C22 -4.1052 1.1316 -1.9386 C.3 1 UNK1 0.0820 29 H -2.8443 1.3484 3.3067 H 1 UNK1 0.0280 30 H1 -4.2597 1.1087 2.3106 H 1 UNK1 0.0280 31 H2 -3.1887 2.4533 1.9976 H 1 UNK1 0.0280 32 H3 -0.8559 -0.7264 1.1988 H 1 UNK1 0.0580 33 H4 -1.4828 0.8919 3.4288 H 1 UNK1 0.0357 34 H5 1.1398 -1.0770 3.2411 H 1 UNK1 0.0425 35 H6 2.2802 0.0601 7.2026 H 1 UNK1 0.0750 36 H7 3.1052 1.0724 6.0416 H 1 UNK1 0.0750 37 H8 3.6521 -2.1475 8.1331 H 1 UNK1 0.0656 38 H9 5.8321 -3.2474 9.2281 H 1 UNK1 0.0392 39 H10 7.3622 -2.8780 8.4697 H 1 UNK1 0.0392 40 H11 4.4330 -5.0260 8.3437 H 1 UNK1 0.0620 41 H12 4.3314 -7.1076 7.1249 H 1 UNK1 0.0618 42 H13 6.1162 -7.7107 5.6150 H 1 UNK1 0.0618 43 H14 8.0034 -6.2331 5.3251 H 1 UNK1 0.0618 44 H15 8.0981 -4.1448 6.5332 H 1 UNK1 0.0620 45 H16 5.5836 0.3093 5.3464 H 1 UNK1 0.1033 46 H17 -1.2181 -0.4013 5.9863 H 1 UNK1 0.0235 47 H18 -1.1242 -2.1426 6.0958 H 1 UNK1 0.0235 48 H19 -2.6139 -1.3777 5.5970 H 1 UNK1 0.0235 49 H20 -1.1252 -2.6035 2.3315 H 1 UNK1 0.0235 50 H21 -2.5560 -2.7474 3.3239 H 1 UNK1 0.0235 51 H22 -1.0663 -3.5123 3.8227 H 1 UNK1 0.0235 52 H23 -4.9473 1.7464 -2.1792 H 1 UNK1 0.0661 53 H24 -4.3247 0.1138 -2.1850 H 1 UNK1 0.0661 54 H25 -3.2536 1.4583 -2.4981 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 3 2 3 2 25 1 4 3 4 1 5 4 22 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 21 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 20 ar 18 13 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 20 21 ar 26 22 23 1 27 22 24 1 28 25 26 2 29 25 27 1 30 27 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 9 35 1 38 9 36 1 39 11 37 1 40 13 38 1 41 13 39 1 42 15 40 1 43 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C13 5.0312 -2.6093 8.4530 C.3 1 UNK1 0.0779 19 O2 4.8910 -4.0017 8.1639 O.3 1 UNK1 -0.3782 20 C14 5.4822 -4.8606 9.1410 C.3 1 UNK1 0.0369 21 C15 5.1071 -1.4090 6.2563 C.ar 1 UNK1 0.1670 22 C16 4.5020 -0.6698 5.2515 C.ar 1 UNK1 0.1680 23 F 5.2166 -0.2871 4.1707 F 1 UNK1 -0.2020 24 F1 6.4102 -1.7499 6.1529 F 1 UNK1 -0.2020 25 F2 2.3253 -1.8352 8.5497 F 1 UNK1 -0.2020 26 F3 1.1331 -0.3677 6.5702 F 1 UNK1 -0.2020 27 H -1.0194 1.8680 0.1730 H 1 UNK1 0.0235 28 H1 0.3352 1.8925 -0.9305 H 1 UNK1 0.0235 29 H2 0.6136 1.8868 0.7945 H 1 UNK1 0.0235 30 H3 -2.1048 -0.0924 -0.3591 H 1 UNK1 0.0235 31 H4 -1.3477 -1.6554 -0.1672 H 1 UNK1 0.0235 32 H5 -1.1313 -0.7559 -1.6495 H 1 UNK1 0.0235 33 H6 1.7202 -1.4375 -0.8901 H 1 UNK1 0.0357 34 H7 2.8368 0.8527 0.3313 H 1 UNK1 0.0598 35 H8 0.4270 -1.4701 1.8656 H 1 UNK1 0.0425 36 H9 1.7363 1.0957 4.6917 H 1 UNK1 0.0750 37 H10 3.2411 1.1208 3.8040 H 1 UNK1 0.0750 38 H11 4.5632 -2.3907 9.3901 H 1 UNK1 0.0612 39 H12 6.0701 -2.3589 8.5062 H 1 UNK1 0.0612 40 H13 5.3356 -5.8810 8.8543 H 1 UNK1 0.0524 41 H14 5.0234 -4.6879 10.0921 H 1 UNK1 0.0524 42 H15 6.5303 -4.6561 9.2082 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 22 ar 16 14 15 ar 17 15 16 ar 18 15 26 1 19 16 17 ar 20 16 25 1 21 17 18 1 22 17 21 ar 23 18 19 1 24 19 20 1 25 21 22 ar 26 21 24 1 27 22 23 1 28 1 27 1 29 1 28 1 30 1 29 1 31 3 30 1 32 3 31 1 33 3 32 1 34 4 33 1 35 5 34 1 36 9 35 1 37 13 36 1 38 13 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @MOLECULE FDBD02292 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK1 -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK1 -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK1 -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK1 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK1 -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK1 -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK1 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK1 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK1 -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK1 -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK1 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK1 0.0657 15 C10 2.4362 -0.7105 6.4666 C.ar 1 UNK1 0.1680 16 C11 3.0397 -1.4541 7.4690 C.ar 1 UNK1 0.1670 17 C12 4.3745 -1.8038 7.3630 C.ar 1 UNK1 0.0540 18 C13 5.0305 -2.6121 8.4527 C.3 1 UNK1 0.0779 19 O2 4.8898 -4.0044 8.1633 O.3 1 UNK1 -0.3782 20 C14 5.4807 -4.8638 9.1402 C.3 1 UNK1 0.0369 21 C15 5.1068 -1.4115 6.2562 C.ar 1 UNK1 0.1670 22 C16 4.5020 -0.6719 5.2515 C.ar 1 UNK1 0.1680 23 F 5.2168 -0.2893 4.1708 F 1 UNK1 -0.2020 24 F1 6.4099 -1.7528 6.1527 F 1 UNK1 -0.2020 25 F2 2.3249 -1.8371 8.5495 F 1 UNK1 -0.2020 26 F3 1.1333 -0.3688 6.5703 F 1 UNK1 -0.2020 27 H -1.0194 1.8680 0.1730 H 1 UNK1 0.0235 28 H1 0.3352 1.8925 -0.9305 H 1 UNK1 0.0235 29 H2 0.6136 1.8868 0.7945 H 1 UNK1 0.0235 30 H3 -2.1048 -0.0924 -0.3591 H 1 UNK1 0.0235 31 H4 -1.3477 -1.6554 -0.1672 H 1 UNK1 0.0235 32 H5 -1.1313 -0.7559 -1.6495 H 1 UNK1 0.0235 33 H6 2.3016 -0.3873 -0.6047 H 1 UNK1 0.0357 34 H7 0.8194 -2.7919 -0.6595 H 1 UNK1 0.0598 35 H8 0.4269 -1.4700 1.8656 H 1 UNK1 0.0425 36 H9 1.7371 1.0948 4.6920 H 1 UNK1 0.0750 37 H10 3.2419 1.1193 3.8043 H 1 UNK1 0.0750 38 H11 4.5626 -2.3935 9.3898 H 1 UNK1 0.0612 39 H12 6.0695 -2.3621 8.5060 H 1 UNK1 0.0612 40 H13 5.3337 -5.8841 8.8533 H 1 UNK1 0.0524 41 H14 5.0220 -4.6911 10.0913 H 1 UNK1 0.0524 42 H15 6.5289 -4.6597 9.2075 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 22 ar 16 14 15 ar 17 15 16 ar 18 15 26 1 19 16 17 ar 20 16 25 1 21 17 18 1 22 17 21 ar 23 18 19 1 24 19 20 1 25 21 22 ar 26 21 24 1 27 22 23 1 28 1 27 1 29 1 28 1 30 1 29 1 31 3 30 1 32 3 31 1 33 3 32 1 34 4 33 1 35 5 34 1 36 9 35 1 37 13 36 1 38 13 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @MOLECULE FDBD02293 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5538 -1.9264 4.8616 C.3 1 UNK1 -0.0440 2 C1 3.4622 -0.7393 5.0528 C.2 1 UNK1 -0.0793 3 C2 3.0146 0.4710 4.8274 C.2 1 UNK1 -0.0809 4 C3 1.5913 0.6763 4.3767 C.3 1 UNK1 -0.0033 5 C4 1.0670 2.1127 4.3245 C.3 1 UNK1 0.0688 6 C5 2.0134 3.2140 4.7277 C.2 1 UNK1 0.3116 7 O 3.0973 3.3020 4.2010 O.2 1 UNK1 -0.2505 8 O1 1.6523 4.0970 5.6719 O.3 1 UNK1 -0.4595 9 C6 2.6141 5.1310 6.0098 C.3 1 UNK1 0.1204 10 C7 2.0384 6.0223 7.0799 C.ar 1 UNK1 0.0277 11 C8 1.2685 7.1909 6.8789 C.ar 1 UNK1 -0.0140 12 C9 0.9633 7.6711 8.0978 C.ar 1 UNK1 0.1095 13 C10 0.1515 8.9090 8.3795 C.3 1 UNK1 0.0307 14 C11 -1.3061 8.5409 8.4837 C.ar 1 UNK1 -0.0401 15 C12 -2.1035 8.5489 7.3546 C.ar 1 UNK1 -0.0582 16 C13 -3.4405 8.2112 7.4502 C.ar 1 UNK1 -0.0615 17 C14 -3.9801 7.8652 8.6749 C.ar 1 UNK1 -0.0617 18 C15 -3.1826 7.8563 9.8039 C.ar 1 UNK1 -0.0615 19 C16 -1.8445 8.1899 9.7076 C.ar 1 UNK1 -0.0582 20 O2 1.5045 6.8597 9.0212 O.2 1 UNK1 -0.4671 21 C17 2.1534 5.8553 8.4097 C.ar 1 UNK1 0.0985 22 C18 1.3695 1.3611 3.0267 C.3 1 UNK1 -0.0144 23 C19 2.6098 1.7851 2.2374 C.3 1 UNK1 -0.0585 24 C20 0.1790 0.8960 2.1857 C.3 1 UNK1 -0.0585 25 C21 4.8856 -0.9446 5.5035 C.3 1 UNK1 -0.0440 26 H 1.5897 -1.5899 4.5419 H 1 UNK1 0.0274 27 H1 2.4583 -2.4551 5.7869 H 1 UNK1 0.0274 28 H2 2.9684 -2.5770 4.1202 H 1 UNK1 0.0274 29 H3 3.6367 1.2839 4.9585 H 1 UNK1 0.0575 30 H4 1.2582 -0.2354 4.8270 H 1 UNK1 0.0356 31 H5 0.2150 2.6227 4.7231 H 1 UNK1 0.0425 32 H6 2.8318 5.7138 5.1393 H 1 UNK1 0.0750 33 H7 3.5139 4.6773 6.3695 H 1 UNK1 0.0750 34 H8 0.9934 7.5975 5.9712 H 1 UNK1 0.0656 35 H9 0.2858 9.6122 7.5843 H 1 UNK1 0.0392 36 H10 0.4757 9.3461 9.3007 H 1 UNK1 0.0392 37 H11 -1.7006 8.8070 6.4402 H 1 UNK1 0.0620 38 H12 -4.0358 8.2174 6.6072 H 1 UNK1 0.0618 39 H13 -4.9784 7.6135 8.7463 H 1 UNK1 0.0618 40 H14 -3.5861 7.6006 10.7187 H 1 UNK1 0.0618 41 H15 -1.2476 8.1769 10.5493 H 1 UNK1 0.0620 42 H16 2.6551 5.0859 8.8802 H 1 UNK1 0.1033 43 H17 3.3779 2.0902 2.9169 H 1 UNK1 0.0235 44 H18 2.3600 2.6010 1.5918 H 1 UNK1 0.0235 45 H19 2.9588 0.9606 1.6515 H 1 UNK1 0.0235 46 H20 -0.6296 0.6244 2.8317 H 1 UNK1 0.0235 47 H21 0.4664 0.0490 1.5985 H 1 UNK1 0.0235 48 H22 -0.1324 1.6894 1.5388 H 1 UNK1 0.0235 49 H23 5.0704 -1.9901 5.6364 H 1 UNK1 0.0274 50 H24 5.0434 -0.4339 6.4304 H 1 UNK1 0.0274 51 H25 5.5536 -0.5556 4.7637 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 25 1 4 3 4 1 5 4 22 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 21 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 20 ar 18 13 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 20 21 ar 26 22 23 1 27 22 24 1 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @MOLECULE FDBD02294 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2244 1.4325 2.3054 C.3 1 UNK1 -0.0440 2 C1 -2.4182 0.5719 1.3671 C.2 1 UNK1 -0.0793 3 C2 -1.4082 -0.1264 1.8234 C.2 1 UNK1 -0.0809 4 C3 -1.0524 -0.0691 3.2867 C.3 1 UNK1 -0.0033 5 C4 0.2523 -0.7386 3.7233 C.3 1 UNK1 0.0688 6 C5 1.0277 -0.0892 4.8405 C.2 1 UNK1 0.3116 7 O 0.5895 0.8951 5.3874 O.2 1 UNK1 -0.2505 8 O1 2.2050 -0.6043 5.2281 O.3 1 UNK1 -0.4595 9 C6 2.8967 0.0731 6.3102 C.3 1 UNK1 0.1204 10 C7 4.1898 -0.6421 6.6055 C.ar 1 UNK1 0.0277 11 C8 4.3756 -1.7036 7.5208 C.ar 1 UNK1 -0.0140 12 C9 5.6768 -2.0404 7.4681 C.ar 1 UNK1 0.1095 13 C10 6.3392 -3.1275 8.2746 C.3 1 UNK1 0.0307 14 C11 6.2757 -4.4269 7.5138 C.ar 1 UNK1 -0.0401 15 C12 5.1956 -5.2733 7.6803 C.ar 1 UNK1 -0.0582 16 C13 5.1374 -6.4651 6.9825 C.ar 1 UNK1 -0.0615 17 C14 6.1591 -6.8103 6.1177 C.ar 1 UNK1 -0.0617 18 C15 7.2389 -5.9635 5.9505 C.ar 1 UNK1 -0.0615 19 C16 7.2950 -4.7696 6.6451 C.ar 1 UNK1 -0.0582 20 O2 6.2855 -1.2437 6.5745 O.2 1 UNK1 -0.4671 21 C17 5.3876 -0.3971 6.0445 C.ar 1 UNK1 0.0985 22 C18 -1.0924 -1.3796 4.0753 C.3 1 UNK1 -0.0144 23 C19 -1.5466 -1.3124 5.5348 C.3 1 UNK1 -0.0585 24 C20 -1.4901 -2.6482 3.3179 C.3 1 UNK1 -0.0585 25 C21 -2.7740 0.5146 -0.0962 C.3 1 UNK1 -0.0440 26 H -2.8286 1.3479 3.2959 H 1 UNK1 0.0274 27 H1 -4.2440 1.1080 2.2998 H 1 UNK1 0.0274 28 H2 -3.1730 2.4526 1.9867 H 1 UNK1 0.0274 29 H3 -0.8561 -0.7158 1.1808 H 1 UNK1 0.0575 30 H4 -1.4831 0.9025 3.4108 H 1 UNK1 0.0356 31 H5 1.1395 -1.0665 3.2231 H 1 UNK1 0.0425 32 H6 2.2800 0.0705 7.1846 H 1 UNK1 0.0750 33 H7 3.1050 1.0827 6.0235 H 1 UNK1 0.0750 34 H8 3.6518 -2.1369 8.1153 H 1 UNK1 0.0656 35 H9 5.8319 -3.2369 9.2103 H 1 UNK1 0.0392 36 H10 7.3619 -2.8674 8.4517 H 1 UNK1 0.0392 37 H11 4.4326 -5.0154 8.3256 H 1 UNK1 0.0620 38 H12 4.3312 -7.0972 7.1071 H 1 UNK1 0.0618 39 H13 6.1157 -7.7002 5.5969 H 1 UNK1 0.0618 40 H14 8.0031 -6.2226 5.3072 H 1 UNK1 0.0618 41 H15 8.0977 -4.1342 6.5151 H 1 UNK1 0.0620 42 H16 5.5834 0.3197 5.3284 H 1 UNK1 0.1033 43 H17 -1.2186 -0.3908 5.9683 H 1 UNK1 0.0235 44 H18 -1.1246 -2.1321 6.0778 H 1 UNK1 0.0235 45 H19 -2.6143 -1.3673 5.5790 H 1 UNK1 0.0235 46 H20 -1.1254 -2.5930 2.3135 H 1 UNK1 0.0235 47 H21 -2.5563 -2.7369 3.3059 H 1 UNK1 0.0235 48 H22 -1.0666 -3.5018 3.8047 H 1 UNK1 0.0235 49 H23 -3.6188 1.1442 -0.2827 H 1 UNK1 0.0274 50 H24 -3.0134 -0.4928 -0.3659 H 1 UNK1 0.0274 51 H25 -1.9424 0.8518 -0.6789 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 25 1 4 3 4 1 5 4 22 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 21 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 20 ar 18 13 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 20 21 ar 26 22 23 1 27 22 24 1 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @MOLECULE FDBD02295 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5837 -1.8735 6.5922 C.3 1 UNK1 -0.0440 2 C1 -0.9117 -1.7358 6.7183 C.2 1 UNK1 -0.0793 3 C2 -1.5565 -0.8795 5.9652 C.2 1 UNK1 -0.0809 4 C3 -0.8028 -0.0320 4.9729 C.3 1 UNK1 -0.0033 5 C4 -1.6247 0.7966 3.9835 C.3 1 UNK1 0.0688 6 C5 -3.1259 0.7022 4.0755 C.2 1 UNK1 0.3116 7 O -3.7683 1.6503 4.4607 O.2 1 UNK1 -0.2505 8 O1 -3.7494 -0.4350 3.7296 O.3 1 UNK1 -0.4595 9 C6 -5.1968 -0.4542 3.8434 C.3 1 UNK1 0.1204 10 C7 -5.7166 -1.8023 3.4151 C.ar 1 UNK1 0.0277 11 C8 -6.0908 -2.1840 2.1062 C.ar 1 UNK1 -0.0140 12 C9 -6.4933 -3.4657 2.1742 C.ar 1 UNK1 0.1095 13 C10 -6.9839 -4.2979 1.0175 C.3 1 UNK1 0.0307 14 C11 -5.8176 -5.0063 0.3780 C.ar 1 UNK1 -0.0401 15 C12 -5.1186 -4.3991 -0.6485 C.ar 1 UNK1 -0.0582 16 C13 -4.0488 -5.0489 -1.2351 C.ar 1 UNK1 -0.0615 17 C14 -3.6777 -6.3057 -0.7950 C.ar 1 UNK1 -0.0617 18 C15 -4.3761 -6.9125 0.2321 C.ar 1 UNK1 -0.0615 19 C16 -5.4433 -6.2609 0.8216 C.ar 1 UNK1 -0.0582 20 O2 -6.3833 -3.8782 3.4475 O.2 1 UNK1 -0.4671 21 C17 -5.9080 -2.8751 4.2037 C.ar 1 UNK1 0.0985 22 C18 -0.8873 1.4872 5.1334 C.3 1 UNK1 -0.0144 23 C19 -1.7308 2.0299 6.2888 C.3 1 UNK1 -0.0585 24 C20 0.3579 2.3049 4.7842 C.3 1 UNK1 -0.0585 25 C21 -1.6654 -2.5833 7.7106 C.3 1 UNK1 -0.0440 26 H 0.9423 -1.1978 5.8441 H 1 UNK1 0.0274 27 H1 0.8271 -2.8772 6.3124 H 1 UNK1 0.0274 28 H2 1.0435 -1.6433 7.5306 H 1 UNK1 0.0274 29 H3 -2.5806 -0.7853 6.0515 H 1 UNK1 0.0575 30 H4 -0.0060 -0.7410 4.8878 H 1 UNK1 0.0356 31 H5 -1.6413 0.9082 2.9195 H 1 UNK1 0.0425 32 H6 -5.6140 0.3049 3.2153 H 1 UNK1 0.0750 33 H7 -5.4771 -0.2703 4.8595 H 1 UNK1 0.0750 34 H8 -6.0609 -1.5928 1.2609 H 1 UNK1 0.0656 35 H9 -7.4549 -3.6634 0.2961 H 1 UNK1 0.0392 36 H10 -7.6893 -5.0203 1.3717 H 1 UNK1 0.0392 37 H11 -5.3954 -3.4607 -0.9769 H 1 UNK1 0.0620 38 H12 -3.5271 -4.5957 -2.0016 H 1 UNK1 0.0618 39 H13 -2.8793 -6.7910 -1.2332 H 1 UNK1 0.0618 40 H14 -4.1008 -7.8519 0.5588 H 1 UNK1 0.0618 41 H15 -5.9606 -6.7111 1.5928 H 1 UNK1 0.0620 42 H16 -5.7213 -2.9198 5.2177 H 1 UNK1 0.1033 43 H17 -2.5715 1.3877 6.4490 H 1 UNK1 0.0235 44 H18 -2.0746 3.0141 6.0478 H 1 UNK1 0.0235 45 H19 -1.1362 2.0675 7.1776 H 1 UNK1 0.0235 46 H20 0.8720 1.8410 3.9685 H 1 UNK1 0.0235 47 H21 1.0055 2.3494 5.6348 H 1 UNK1 0.0235 48 H22 0.0670 3.2961 4.5051 H 1 UNK1 0.0235 49 H23 -0.9792 -3.2178 8.2316 H 1 UNK1 0.0274 50 H24 -2.3841 -3.1839 7.1934 H 1 UNK1 0.0274 51 H25 -2.1680 -1.9500 8.4114 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 25 1 4 3 4 1 5 4 22 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 10 21 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 20 ar 18 13 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 20 21 ar 26 22 23 1 27 22 24 1 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @MOLECULE FDBD02296 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5951 -7.7126 -5.5946 C.3 1 UNK1 -0.0341 2 C1 -2.8008 -7.2257 -4.4100 C.ar 1 UNK1 0.0256 3 C2 -2.8161 -7.9410 -3.2254 C.ar 1 UNK1 0.1646 4 C3 -2.0850 -7.4934 -2.1358 C.ar 1 UNK1 0.1680 5 C4 -1.3398 -6.3312 -2.2328 C.ar 1 UNK1 0.0657 6 C5 -0.5451 -5.8446 -1.0485 C.3 1 UNK1 0.1230 7 O 0.7891 -6.4157 -1.0933 O.3 1 UNK1 -0.4595 8 C6 1.6295 -6.0794 -0.1021 C.2 1 UNK1 0.3116 9 O1 1.2624 -5.3327 0.7739 O.2 1 UNK1 -0.2505 10 C7 3.0309 -6.6333 -0.0820 C.3 1 UNK1 0.0689 11 C8 3.5371 -7.2267 1.2343 C.3 1 UNK1 -0.0019 12 C9 2.5964 -7.2120 2.4115 C.2 1 UNK1 -0.0567 13 C10 3.0306 -7.5499 3.6021 C.2 1 UNK1 0.1170 14 C11 2.0899 -7.5352 4.7794 C.3 1 UNK1 0.4275 15 F 0.8192 -7.1310 4.3560 F 1 UNK1 -0.1651 16 F1 2.0115 -8.8191 5.3297 F 1 UNK1 -0.1651 17 F2 2.5656 -6.6421 5.7454 F 1 UNK1 -0.1651 18 Cl 4.6889 -8.0140 3.8219 Cl 1 UNK1 -0.0794 19 C12 3.1897 -8.1482 0.0624 C.3 1 UNK1 -0.0144 20 C13 1.9138 -8.9848 0.1757 C.3 1 UNK1 -0.0585 21 C14 4.3498 -8.8112 -0.6830 C.3 1 UNK1 -0.0585 22 C15 -1.3242 -5.6162 -3.4176 C.ar 1 UNK1 0.1680 23 C16 -2.0515 -6.0664 -4.5087 C.ar 1 UNK1 0.1646 24 F3 -2.0358 -5.3686 -5.6654 F 1 UNK1 -0.2021 25 F4 -0.5967 -4.4817 -3.5123 F 1 UNK1 -0.2020 26 F5 -2.1003 -8.1914 -0.9792 F 1 UNK1 -0.2020 27 F6 -3.5439 -9.0753 -3.1306 F 1 UNK1 -0.2021 28 H -3.4632 -7.0376 -6.4142 H 1 UNK1 0.0279 29 H1 -4.6319 -7.7591 -5.3341 H 1 UNK1 0.0279 30 H2 -3.2542 -8.6869 -5.8765 H 1 UNK1 0.0279 31 H3 -1.0318 -6.1457 -0.1444 H 1 UNK1 0.0750 32 H4 -0.4774 -4.7772 -1.0787 H 1 UNK1 0.0750 33 H5 3.3921 -5.8964 -0.7686 H 1 UNK1 0.0425 34 H6 4.3992 -7.0776 1.8504 H 1 UNK1 0.0357 35 H7 1.6106 -6.9361 2.2809 H 1 UNK1 0.0589 36 H8 1.1708 -8.4314 0.7112 H 1 UNK1 0.0235 37 H9 2.1282 -9.8931 0.6991 H 1 UNK1 0.0235 38 H10 1.5500 -9.2149 -0.8039 H 1 UNK1 0.0235 39 H11 5.1870 -8.1452 -0.7045 H 1 UNK1 0.0235 40 H12 4.0478 -9.0369 -1.6844 H 1 UNK1 0.0235 41 H13 4.6259 -9.7151 -0.1814 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 23 ar 3 2 3 ar 4 3 4 ar 5 3 27 1 6 4 5 ar 7 4 26 1 8 5 6 1 9 5 22 ar 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 10 19 1 15 10 11 1 16 11 12 1 17 11 19 1 18 12 13 2 19 13 14 1 20 13 18 1 21 14 15 1 22 14 16 1 23 14 17 1 24 19 20 1 25 19 21 1 26 22 23 ar 27 22 25 1 28 23 24 1 29 1 28 1 30 1 29 1 31 1 30 1 32 6 31 1 33 6 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @MOLECULE FDBD02297 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6038 -7.7376 6.7091 C.3 1 UNK1 -0.0341 2 C1 -2.0087 -7.2446 5.4153 C.ar 1 UNK1 0.0256 3 C2 -1.2557 -6.0836 5.3980 C.ar 1 UNK1 0.1646 4 C3 -0.7078 -5.6304 4.2078 C.ar 1 UNK1 0.1680 5 C4 -0.9139 -6.3389 3.0371 C.ar 1 UNK1 0.0657 6 C5 -0.3184 -5.8462 1.7434 C.3 1 UNK1 0.1230 7 O 1.0049 -6.4185 1.5707 O.3 1 UNK1 -0.4595 8 C6 1.6762 -6.0774 0.4596 C.2 1 UNK1 0.3116 9 O1 1.1747 -5.3254 -0.3423 O.2 1 UNK1 -0.2505 10 C7 3.0553 -6.6322 0.2121 C.3 1 UNK1 0.0689 11 C8 3.3363 -7.2388 -1.1641 C.3 1 UNK1 -0.0019 12 C9 2.2129 -7.2352 -2.1686 C.2 1 UNK1 -0.0567 13 C10 2.4435 -7.5850 -3.4115 C.2 1 UNK1 0.1170 14 C11 1.3201 -7.5815 -4.4160 C.3 1 UNK1 0.4275 15 F 0.1371 -7.1723 -3.7912 F 1 UNK1 -0.1651 16 F1 1.6276 -6.6981 -5.4564 F 1 UNK1 -0.1651 17 F2 1.1527 -8.8706 -4.9330 F 1 UNK1 -0.1651 18 Cl 4.0427 -8.0522 -3.8994 Cl 1 UNK1 -0.0794 19 C12 3.1896 -8.1485 0.0583 C.3 1 UNK1 -0.0144 20 C13 4.4582 -8.8048 0.6068 C.3 1 UNK1 -0.0585 21 C14 1.9134 -8.9855 0.1669 C.3 1 UNK1 -0.0585 22 C15 -1.6665 -7.5001 3.0544 C.ar 1 UNK1 0.1680 23 C16 -2.2104 -7.9560 4.2455 C.ar 1 UNK1 0.1646 24 F3 -2.9448 -9.0898 4.2625 F 1 UNK1 -0.2021 25 F4 -1.8677 -8.1918 1.9115 F 1 UNK1 -0.2020 26 F5 0.0269 -4.4967 4.1909 F 1 UNK1 -0.2020 27 F6 -1.0548 -5.3917 6.5408 F 1 UNK1 -0.2021 28 H -3.1485 -8.6410 6.5298 H 1 UNK1 0.0279 29 H1 -3.2652 -6.9947 7.1034 H 1 UNK1 0.0279 30 H2 -1.8203 -7.9272 7.4127 H 1 UNK1 0.0279 31 H3 -0.2450 -4.7790 1.7682 H 1 UNK1 0.0750 32 H4 -0.9441 -6.1418 0.9273 H 1 UNK1 0.0750 33 H5 3.5248 -5.8887 0.8217 H 1 UNK1 0.0425 34 H6 4.0838 -7.0963 -1.9163 H 1 UNK1 0.0357 35 H7 1.2622 -6.9575 -1.8786 H 1 UNK1 0.0589 36 H8 5.2866 -8.1391 0.4823 H 1 UNK1 0.0235 37 H9 4.6480 -9.7137 0.0751 H 1 UNK1 0.0235 38 H10 4.3272 -9.0206 1.6466 H 1 UNK1 0.0235 39 H11 1.0912 -8.4370 -0.2429 H 1 UNK1 0.0235 40 H12 1.7178 -9.2059 1.1955 H 1 UNK1 0.0235 41 H13 2.0387 -9.8990 -0.3760 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 23 ar 3 2 3 ar 4 3 4 ar 5 3 27 1 6 4 5 ar 7 4 26 1 8 5 6 1 9 5 22 ar 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 10 19 1 15 10 11 1 16 11 12 1 17 11 19 1 18 12 13 2 19 13 14 1 20 13 18 1 21 14 15 1 22 14 16 1 23 14 17 1 24 19 20 1 25 19 21 1 26 22 23 ar 27 22 25 1 28 23 24 1 29 1 28 1 30 1 29 1 31 1 30 1 32 6 31 1 33 6 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @MOLECULE FDBD02298 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0530 1.6319 0.5848 C.2 1 UNK1 -0.1023 2 C1 -0.0765 0.3283 0.4575 C.2 1 UNK1 -0.0867 3 C2 1.2119 -0.4360 0.2930 C.3 1 UNK1 -0.0064 4 C3 1.3020 -1.5028 1.3536 C.2 1 UNK1 0.0013 5 C4 0.9310 -2.7615 1.1682 C.2 1 UNK1 -0.0255 6 C5 0.3692 -3.3108 -0.1178 C.3 1 UNK1 -0.0397 7 C6 1.1501 -3.5676 2.4239 C.3 1 UNK1 0.1315 8 C7 1.7338 -2.5813 3.4509 C.3 1 UNK1 0.0512 9 C8 1.8134 -1.2696 2.6996 C.2 1 UNK1 0.1634 10 O 2.2209 -0.2147 3.1393 O.2 1 UNK1 -0.2922 11 O1 -0.1115 -4.1034 2.9031 O.3 1 UNK1 -0.4562 12 C9 -0.0657 -5.2690 3.5672 C.2 1 UNK1 0.3118 13 O2 0.9936 -5.8232 3.7423 O.2 1 UNK1 -0.2505 14 C10 -1.3353 -5.8863 4.0945 C.3 1 UNK1 0.0677 15 C11 -1.3668 -6.2849 5.5713 C.3 1 UNK1 -0.0156 16 C12 -2.1587 -7.5386 5.9479 C.3 1 UNK1 -0.0585 17 C13 -0.1066 -6.0267 6.3997 C.3 1 UNK1 -0.0585 18 C14 -2.1585 -5.0671 5.0905 C.3 1 UNK1 -0.0156 19 C15 -1.6297 -3.6839 5.4751 C.3 1 UNK1 -0.0585 20 C16 -3.6816 -5.1963 5.0232 C.3 1 UNK1 -0.0585 21 H -0.9352 2.1553 0.6975 H 1 UNK1 0.0532 22 H1 0.8478 2.1354 0.5724 H 1 UNK1 0.0532 23 H2 -0.9772 -0.1752 0.4699 H 1 UNK1 0.0570 24 H3 2.0396 0.2350 0.3908 H 1 UNK1 0.0356 25 H4 1.2350 -0.8922 -0.6746 H 1 UNK1 0.0356 26 H5 0.3187 -2.5297 -0.8473 H 1 UNK1 0.0276 27 H6 -0.6125 -3.6982 0.0586 H 1 UNK1 0.0276 28 H7 1.0025 -4.0945 -0.4777 H 1 UNK1 0.0276 29 H8 1.8036 -4.3977 2.2543 H 1 UNK1 0.0786 30 H9 2.7055 -2.8959 3.7698 H 1 UNK1 0.0385 31 H10 1.1385 -2.5113 4.3372 H 1 UNK1 0.0385 32 H11 -1.5423 -6.3855 3.1710 H 1 UNK1 0.0424 33 H12 -1.4830 -8.3058 6.2638 H 1 UNK1 0.0235 34 H13 -2.7128 -7.8791 5.0982 H 1 UNK1 0.0235 35 H14 -2.8341 -7.3078 6.7450 H 1 UNK1 0.0235 36 H15 0.3429 -6.9606 6.6657 H 1 UNK1 0.0235 37 H16 -0.3675 -5.4905 7.2882 H 1 UNK1 0.0235 38 H17 0.5860 -5.4485 5.8246 H 1 UNK1 0.0235 39 H18 -0.5600 -3.7032 5.4927 H 1 UNK1 0.0235 40 H19 -1.9976 -3.4182 6.4441 H 1 UNK1 0.0235 41 H20 -1.9617 -2.9629 4.7575 H 1 UNK1 0.0235 42 H21 -3.9429 -6.1967 4.7476 H 1 UNK1 0.0235 43 H22 -4.0656 -4.5137 4.2942 H 1 UNK1 0.0235 44 H23 -4.1015 -4.9689 5.9807 H 1 UNK1 0.0235 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 18 1 16 14 15 1 17 15 16 1 18 15 17 1 19 15 18 1 20 18 19 1 21 18 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 @MOLECULE FDBD02299 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0196 -1.8386 -2.4858 C.3 1 UNK1 -0.0585 2 C1 1.0617 -1.7532 -1.2958 C.3 1 UNK1 -0.0156 3 C2 0.3772 -3.0643 -0.9042 C.3 1 UNK1 -0.0585 4 C3 1.4170 -0.7780 -0.1716 C.3 1 UNK1 0.0677 5 C4 2.6835 0.0249 -0.3212 C.2 1 UNK1 0.3116 6 O 2.6363 1.2322 -0.3270 O.2 1 UNK1 -0.2505 7 O1 3.8640 -0.6012 -0.4481 O.3 1 UNK1 -0.4595 8 C5 5.0423 0.2356 -0.5881 C.3 1 UNK1 0.1230 9 C6 6.2649 -0.6359 -0.7175 C.ar 1 UNK1 0.0657 10 C7 6.9567 -1.0299 0.4144 C.ar 1 UNK1 0.1680 11 C8 8.0812 -1.8321 0.2954 C.ar 1 UNK1 0.1670 12 C9 8.5118 -2.2389 -0.9553 C.ar 1 UNK1 0.0540 13 C10 9.7341 -3.1108 -1.0846 C.3 1 UNK1 0.0779 14 O2 9.3462 -4.4853 -1.0347 O.3 1 UNK1 -0.3782 15 C11 10.4368 -5.4015 -1.1494 C.3 1 UNK1 0.0369 16 C12 7.8197 -1.8453 -2.0872 C.ar 1 UNK1 0.1670 17 C13 6.6924 -1.0470 -1.9679 C.ar 1 UNK1 0.1680 18 F 6.0166 -0.6631 -3.0729 F 1 UNK1 -0.2020 19 F1 8.2401 -2.2423 -3.3082 F 1 UNK1 -0.2020 20 F2 8.7569 -2.2164 1.4005 F 1 UNK1 -0.2020 21 F3 6.5366 -0.6325 1.6354 F 1 UNK1 -0.2020 22 C14 0.2623 -0.4600 -1.1237 C.3 1 UNK1 -0.0156 23 C15 0.4819 0.6487 -2.1549 C.3 1 UNK1 -0.0585 24 C16 -1.1603 -0.5769 -0.5728 C.3 1 UNK1 -0.0585 25 H 1.6501 -2.5540 -3.1904 H 1 UNK1 0.0235 26 H1 2.9871 -2.1417 -2.1438 H 1 UNK1 0.0235 27 H2 2.0915 -0.8798 -2.9553 H 1 UNK1 0.0235 28 H3 0.1886 -3.6446 -1.7832 H 1 UNK1 0.0235 29 H4 -0.5488 -2.8503 -0.4127 H 1 UNK1 0.0235 30 H5 1.0131 -3.6150 -0.2429 H 1 UNK1 0.0235 31 H6 1.5238 -0.8533 0.8904 H 1 UNK1 0.0424 32 H7 5.1400 0.8613 0.2744 H 1 UNK1 0.0750 33 H8 4.9449 0.8454 -1.4619 H 1 UNK1 0.0750 34 H9 10.4085 -2.9011 -0.2807 H 1 UNK1 0.0612 35 H10 10.2181 -2.9104 -2.0176 H 1 UNK1 0.0612 36 H11 10.0665 -6.4043 -1.1034 H 1 UNK1 0.0524 37 H12 11.1255 -5.2385 -0.3469 H 1 UNK1 0.0524 38 H13 10.9350 -5.2478 -2.0838 H 1 UNK1 0.0524 39 H14 1.5036 0.6429 -2.4727 H 1 UNK1 0.0235 40 H15 0.2507 1.5961 -1.7147 H 1 UNK1 0.0235 41 H16 -0.1550 0.4824 -2.9985 H 1 UNK1 0.0235 42 H17 -1.2038 -1.3776 0.1356 H 1 UNK1 0.0235 43 H18 -1.8388 -0.7743 -1.3763 H 1 UNK1 0.0235 44 H19 -1.4332 0.3395 -0.0925 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 22 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 22 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 9 17 ar 12 9 10 ar 13 10 11 ar 14 10 21 1 15 11 12 ar 16 11 20 1 17 12 13 1 18 12 16 ar 19 13 14 1 20 14 15 1 21 16 17 ar 22 16 19 1 23 17 18 1 24 22 23 1 25 22 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 3 29 1 31 3 30 1 32 4 31 1 33 8 32 1 34 8 33 1 35 13 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 23 39 1 41 23 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 @MOLECULE FDBD02300 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3034 -0.2770 -0.2220 C.3 1 UNK1 -0.0587 2 C1 -0.0715 -1.2875 -1.3471 C.3 1 UNK1 -0.0170 3 C2 -0.7047 -2.6646 -1.1381 C.3 1 UNK1 -0.0587 4 C3 -0.0062 -0.7493 -2.7778 C.3 1 UNK1 -0.0057 5 C4 1.2689 -1.2307 -2.0826 C.3 1 UNK1 0.0663 6 C5 2.2597 -0.1835 -1.6434 C.2 1 UNK1 0.3126 7 O 2.0013 0.9886 -1.7822 O.2 1 UNK1 -0.2505 8 O1 3.4293 -0.5530 -1.0980 O.3 1 UNK1 -0.4412 9 C6 4.3350 0.5092 -0.6983 C.3 1 UNK1 0.2129 10 C7 4.0601 0.8892 0.6969 C.1 1 UNK1 0.1123 11 N 3.8480 1.1826 1.7737 N.1 1 UNK1 -0.1923 12 C8 5.7579 0.0271 -0.8166 C.ar 1 UNK1 0.0103 13 C9 6.0652 -1.2929 -0.5414 C.ar 1 UNK1 -0.0538 14 C10 7.3695 -1.7385 -0.6494 C.ar 1 UNK1 -0.0579 15 C11 8.3695 -0.8655 -1.0324 C.ar 1 UNK1 -0.0193 16 C12 8.0639 0.4591 -1.3091 C.ar 1 UNK1 0.1288 17 C13 6.7529 0.9025 -1.2054 C.ar 1 UNK1 -0.0116 18 O2 9.0456 1.3197 -1.6860 O.3 1 UNK1 -0.4560 19 C14 8.7001 2.6084 -1.9435 C.ar 1 UNK1 0.1284 20 C15 8.7011 3.5460 -0.9206 C.ar 1 UNK1 -0.0193 21 C16 8.3493 4.8554 -1.1851 C.ar 1 UNK1 -0.0583 22 C17 7.9960 5.2320 -2.4677 C.ar 1 UNK1 -0.0615 23 C18 7.9937 4.2996 -3.4888 C.ar 1 UNK1 -0.0583 24 C19 8.3511 2.9904 -3.2310 C.ar 1 UNK1 -0.0193 25 C20 -0.5794 -1.6292 -3.8905 C.3 1 UNK1 0.0616 26 C21 -0.4197 -0.9186 -5.2360 C.3 1 UNK1 0.1846 27 Br -1.1563 -2.0492 -6.6657 Br 1 UNK1 -0.0485 28 Cl -1.3051 0.6516 -5.1951 Cl 1 UNK1 -0.0872 29 Cl1 1.3293 -0.6143 -5.5511 Cl 1 UNK1 -0.0872 30 Br1 0.3860 -3.3413 -3.9350 Br 1 UNK1 -0.0838 31 H -0.3264 -0.7884 0.7176 H 1 UNK1 0.0235 32 H1 -1.2361 0.2234 -0.3786 H 1 UNK1 0.0235 33 H2 0.4901 0.4408 -0.2181 H 1 UNK1 0.0235 34 H3 -0.6834 -2.9128 -0.0975 H 1 UNK1 0.0235 35 H4 -0.1550 -3.3975 -1.6909 H 1 UNK1 0.0235 36 H5 -1.7185 -2.6466 -1.4798 H 1 UNK1 0.0235 37 H6 -0.3096 0.1560 -3.2607 H 1 UNK1 0.0326 38 H7 2.0360 -1.9397 -2.3143 H 1 UNK1 0.0422 39 H8 4.1920 1.3580 -1.3340 H 1 UNK1 0.0948 40 H9 5.3196 -1.9464 -0.2549 H 1 UNK1 0.0622 41 H10 7.5963 -2.7240 -0.4438 H 1 UNK1 0.0619 42 H11 9.3430 -1.1985 -1.1126 H 1 UNK1 0.0654 43 H12 6.5217 1.8854 -1.4186 H 1 UNK1 0.0658 44 H13 8.9644 3.2653 0.0370 H 1 UNK1 0.0654 45 H14 8.3502 5.5531 -0.4247 H 1 UNK1 0.0619 46 H15 7.7335 6.2107 -2.6633 H 1 UNK1 0.0618 47 H16 7.7248 4.5820 -4.4443 H 1 UNK1 0.0619 48 H17 8.3585 2.2970 -3.9953 H 1 UNK1 0.0654 49 H18 -1.6173 -1.8097 -3.7035 H 1 UNK1 0.0459 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 25 1 7 5 6 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 3 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 18 1 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 25 26 1 29 25 30 1 30 26 27 1 31 26 28 1 32 26 29 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 5 38 1 41 9 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 17 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE FDBD02301 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9239 1.1315 -1.6582 C.3 1 UNK1 -0.0587 2 C1 0.8155 0.0834 -0.5488 C.3 1 UNK1 -0.0170 3 C2 -0.4853 0.1070 0.2564 C.3 1 UNK1 -0.0587 4 C3 1.4690 -1.2776 -0.7964 C.3 1 UNK1 -0.0064 5 C4 2.0988 -0.2953 0.1932 C.3 1 UNK1 0.0663 6 C5 3.3732 0.3922 -0.2245 C.2 1 UNK1 0.3126 7 O 3.3753 1.5808 -0.4416 O.2 1 UNK1 -0.2505 8 O1 4.5060 -0.3160 -0.3552 O.3 1 UNK1 -0.4412 9 C6 5.7184 0.4278 -0.6472 C.3 1 UNK1 0.2129 10 C7 5.8906 0.5324 -2.1054 C.1 1 UNK1 0.1123 11 N 6.0236 0.6131 -3.2307 N.1 1 UNK1 -0.1923 12 C8 6.9029 -0.2885 -0.0516 C.ar 1 UNK1 0.0103 13 C9 6.9971 -1.6650 -0.1463 C.ar 1 UNK1 -0.0538 14 C10 8.0826 -2.3251 0.3987 C.ar 1 UNK1 -0.0579 15 C11 9.0763 -1.6109 1.0400 C.ar 1 UNK1 -0.0193 16 C12 8.9843 -0.2300 1.1364 C.ar 1 UNK1 0.1288 17 C13 7.8963 0.4308 0.5834 C.ar 1 UNK1 -0.0116 18 O2 9.9602 0.4749 1.7666 O.3 1 UNK1 -0.4560 19 C14 9.7653 1.8064 1.9548 C.ar 1 UNK1 0.1284 20 C15 8.9187 2.2495 2.9610 C.ar 1 UNK1 -0.0193 21 C16 8.7222 3.6037 3.1502 C.ar 1 UNK1 -0.0583 22 C17 9.3679 4.5173 2.3377 C.ar 1 UNK1 -0.0615 23 C18 10.2117 4.0785 1.3340 C.ar 1 UNK1 -0.0583 24 C19 10.4168 2.7255 1.1449 C.ar 1 UNK1 -0.0193 25 C20 2.1805 -1.4866 -2.1347 C.3 1 UNK1 0.0537 26 C21 2.8596 -2.8576 -2.1426 C.3 1 UNK1 0.1474 27 Br 1.4904 -4.2667 -2.2107 Br 1 UNK1 -0.0585 28 Br1 4.0270 -3.0016 -3.7179 Br 1 UNK1 -0.0585 29 Br2 3.9340 -3.0662 -0.5095 Br 1 UNK1 -0.0585 30 Br3 0.8680 -1.3969 -3.5957 Br 1 UNK1 -0.0846 31 H 0.4262 2.0278 -1.3519 H 1 UNK1 0.0235 32 H1 0.4662 0.7561 -2.5495 H 1 UNK1 0.0235 33 H2 1.9552 1.3436 -1.8490 H 1 UNK1 0.0235 34 H3 -0.8276 1.1163 0.3516 H 1 UNK1 0.0235 35 H4 -0.3103 -0.3035 1.2289 H 1 UNK1 0.0235 36 H5 -1.2277 -0.4753 -0.2482 H 1 UNK1 0.0235 37 H6 1.1412 -2.2950 -0.7482 H 1 UNK1 0.0326 38 H7 2.3940 -0.3403 1.2207 H 1 UNK1 0.0422 39 H8 5.6456 1.4084 -0.2254 H 1 UNK1 0.0948 40 H9 6.2557 -2.2003 -0.6247 H 1 UNK1 0.0622 41 H10 8.1508 -3.3523 0.3265 H 1 UNK1 0.0619 42 H11 9.8863 -2.1042 1.4470 H 1 UNK1 0.0654 43 H12 7.8296 1.4587 0.6466 H 1 UNK1 0.0658 44 H13 8.4363 1.5680 3.5675 H 1 UNK1 0.0654 45 H14 8.0929 3.9338 3.8986 H 1 UNK1 0.0619 46 H15 9.2198 5.5286 2.4806 H 1 UNK1 0.0618 47 H16 10.6886 4.7623 0.7257 H 1 UNK1 0.0619 48 H17 11.0541 2.3987 0.4019 H 1 UNK1 0.0654 49 H18 2.9175 -0.7228 -2.2700 H 1 UNK1 0.0451 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 25 1 7 5 6 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 3 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 18 1 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 25 26 1 29 25 30 1 30 26 27 1 31 26 28 1 32 26 29 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 5 38 1 41 9 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 17 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE FDBD02302 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK1 -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK1 -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK1 -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK1 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK1 -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK1 -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK1 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK1 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK1 -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK1 -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK1 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK1 0.0657 15 C10 2.4362 -0.7105 6.4666 C.ar 1 UNK1 0.1677 16 C11 3.0397 -1.4541 7.4690 C.ar 1 UNK1 0.1617 17 C12 4.3745 -1.8038 7.3630 C.ar 1 UNK1 0.0145 18 C13 5.1068 -1.4115 6.2562 C.ar 1 UNK1 0.1617 19 C14 4.5020 -0.6719 5.2515 C.ar 1 UNK1 0.1677 20 F 5.2168 -0.2893 4.1708 F 1 UNK1 -0.2020 21 F1 6.4099 -1.7528 6.1527 F 1 UNK1 -0.2024 22 F2 2.3249 -1.8371 8.5495 F 1 UNK1 -0.2024 23 F3 1.1333 -0.3688 6.5703 F 1 UNK1 -0.2020 24 H -1.0194 1.8680 0.1730 H 1 UNK1 0.0235 25 H1 0.3352 1.8925 -0.9305 H 1 UNK1 0.0235 26 H2 0.6136 1.8868 0.7945 H 1 UNK1 0.0235 27 H3 -2.1048 -0.0924 -0.3591 H 1 UNK1 0.0235 28 H4 -1.3477 -1.6554 -0.1672 H 1 UNK1 0.0235 29 H5 -1.1313 -0.7559 -1.6495 H 1 UNK1 0.0235 30 H6 2.3016 -0.3873 -0.6047 H 1 UNK1 0.0357 31 H7 0.8194 -2.7919 -0.6595 H 1 UNK1 0.0598 32 H8 0.4269 -1.4700 1.8656 H 1 UNK1 0.0425 33 H9 1.7371 1.0948 4.6920 H 1 UNK1 0.0750 34 H10 3.2419 1.1193 3.8043 H 1 UNK1 0.0750 35 H11 4.8238 -2.3571 8.1093 H 1 UNK1 0.0677 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 15 23 1 19 16 17 ar 20 16 22 1 21 17 18 ar 22 18 19 ar 23 18 21 1 24 19 20 1 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 5 31 1 33 9 32 1 34 13 33 1 35 13 34 1 36 17 35 1 @MOLECULE FDBD02303 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3689 3.0222 4.1606 C.3 1 UNK1 -0.0616 2 C1 1.1837 1.6924 3.4270 C.3 1 UNK1 -0.0297 3 C2 1.7551 0.5566 4.2781 C.3 1 UNK1 -0.0616 4 C3 -0.3069 1.4473 3.1839 C.3 1 UNK1 0.0837 5 C4 -0.8697 2.5661 2.3457 C.ar 1 UNK1 -0.0334 6 C5 -0.3643 2.8035 1.0811 C.ar 1 UNK1 -0.0564 7 C6 -0.8801 3.8294 0.3118 C.ar 1 UNK1 -0.0431 8 C7 -1.9024 4.6188 0.8076 C.ar 1 UNK1 0.0410 9 C8 -2.4078 4.3807 2.0733 C.ar 1 UNK1 -0.0431 10 C9 -1.8951 3.3509 2.8394 C.ar 1 UNK1 -0.0564 11 Cl -2.5504 5.9079 -0.1578 Cl 1 UNK1 -0.0835 12 C10 -0.4893 0.1375 2.4614 C.2 1 UNK1 0.3151 13 O -1.0217 0.1148 1.3770 O.2 1 UNK1 -0.2501 14 O1 -0.0603 -1.0039 3.0224 O.3 1 UNK1 -0.4594 15 C11 -0.2692 -2.2277 2.2695 C.3 1 UNK1 0.1176 16 C12 0.2724 -3.3970 3.0510 C.ar 1 UNK1 -0.0068 17 C13 1.5889 -3.7874 2.8868 C.ar 1 UNK1 -0.0551 18 C14 2.0889 -4.8593 3.6025 C.ar 1 UNK1 -0.0579 19 C15 1.2740 -5.5437 4.4836 C.ar 1 UNK1 -0.0193 20 C16 -0.0470 -5.1540 4.6502 C.ar 1 UNK1 0.1288 21 C17 -0.5449 -4.0741 3.9348 C.ar 1 UNK1 -0.0129 22 O2 -0.8506 -5.8255 5.5161 O.3 1 UNK1 -0.4560 23 C18 -2.1636 -5.4790 5.5675 C.ar 1 UNK1 0.1284 24 C19 -3.0773 -6.0904 4.7210 C.ar 1 UNK1 -0.0193 25 C20 -4.4114 -5.7363 4.7751 C.ar 1 UNK1 -0.0583 26 C21 -4.8365 -4.7732 5.6716 C.ar 1 UNK1 -0.0615 27 C22 -3.9279 -4.1620 6.5160 C.ar 1 UNK1 -0.0583 28 C23 -2.5938 -4.5172 6.4704 C.ar 1 UNK1 -0.0193 29 H 2.4113 3.1936 4.3306 H 1 UNK1 0.0233 30 H1 0.8557 2.9865 5.0988 H 1 UNK1 0.0233 31 H2 0.9692 3.8165 3.5655 H 1 UNK1 0.0233 32 H3 1.6969 1.7281 2.4888 H 1 UNK1 0.0306 33 H4 1.2418 0.5209 5.2163 H 1 UNK1 0.0233 34 H5 2.7975 0.7280 4.4481 H 1 UNK1 0.0233 35 H6 1.6256 -0.3734 3.7651 H 1 UNK1 0.0233 36 H7 -0.8202 1.4115 4.1221 H 1 UNK1 0.0465 37 H8 0.3983 2.2146 0.7114 H 1 UNK1 0.0621 38 H9 -0.5027 4.0065 -0.6323 H 1 UNK1 0.0632 39 H10 -3.1675 4.9719 2.4453 H 1 UNK1 0.0632 40 H11 -2.2778 3.1678 3.7802 H 1 UNK1 0.0621 41 H12 0.2394 -2.1600 1.3305 H 1 UNK1 0.0749 42 H13 -1.3163 -2.3671 2.0988 H 1 UNK1 0.0749 43 H14 2.1991 -3.2777 2.2289 H 1 UNK1 0.0621 44 H15 3.0718 -5.1485 3.4785 H 1 UNK1 0.0619 45 H16 1.6476 -6.3441 5.0173 H 1 UNK1 0.0654 46 H17 -1.5249 -3.7773 4.0631 H 1 UNK1 0.0658 47 H18 -2.7605 -6.8091 4.0516 H 1 UNK1 0.0654 48 H19 -5.0914 -6.1909 4.1459 H 1 UNK1 0.0619 49 H20 -5.8336 -4.5101 5.7106 H 1 UNK1 0.0618 50 H21 -4.2468 -3.4399 7.1808 H 1 UNK1 0.0619 51 H22 -1.9176 -4.0676 7.1073 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 2 32 1 35 3 33 1 36 3 34 1 37 3 35 1 38 4 36 1 39 6 37 1 40 7 38 1 41 9 39 1 42 10 40 1 43 15 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 21 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 27 50 1 53 28 51 1 @MOLECULE FDBD02304 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.0226 -2.9300 4.9119 C.3 1 UNK1 -0.0307 2 C1 -3.6033 -4.2632 4.2893 C.3 1 UNK1 0.0868 3 O -2.7601 -4.0182 3.1619 O.3 1 UNK1 -0.4922 4 C2 -2.2966 -5.1049 2.4902 C.ar 1 UNK1 0.1205 5 C3 -2.6509 -6.3808 2.9042 C.ar 1 UNK1 -0.0197 6 C4 -2.1789 -7.4838 2.2195 C.ar 1 UNK1 -0.0545 7 C5 -1.3536 -7.3171 1.1227 C.ar 1 UNK1 -0.0393 8 C6 -0.9987 -6.0467 0.7084 C.ar 1 UNK1 -0.0545 9 C7 -1.4731 -4.9402 1.3860 C.ar 1 UNK1 -0.0197 10 C8 -0.8398 -8.5222 0.3779 C.3 1 UNK1 0.0135 11 C9 -0.0206 -9.3979 1.3282 C.3 1 UNK1 -0.0537 12 C10 -2.0214 -9.3274 -0.1665 C.3 1 UNK1 -0.0537 13 C11 0.0444 -8.0649 -0.7840 C.3 1 UNK1 0.0572 14 O1 0.5317 -9.2076 -1.4902 O.3 1 UNK1 -0.3743 15 C12 1.3726 -8.8894 -2.6009 C.3 1 UNK1 0.0728 16 C13 1.8263 -10.1621 -3.2683 C.ar 1 UNK1 -0.0185 17 C14 2.9907 -10.7825 -2.8537 C.ar 1 UNK1 -0.0562 18 C15 3.4095 -11.9504 -3.4635 C.ar 1 UNK1 -0.0580 19 C16 2.6655 -12.5006 -4.4895 C.ar 1 UNK1 -0.0193 20 C17 1.4971 -11.8802 -4.9073 C.ar 1 UNK1 0.1288 21 C18 1.0759 -10.7110 -4.2896 C.ar 1 UNK1 -0.0140 22 O2 0.7636 -12.4192 -5.9163 O.3 1 UNK1 -0.4560 23 C19 -0.3132 -11.7223 -6.3649 C.ar 1 UNK1 0.1284 24 C20 -0.1630 -10.7892 -7.3808 C.ar 1 UNK1 -0.0193 25 C21 -1.2593 -10.0820 -7.8351 C.ar 1 UNK1 -0.0583 26 C22 -2.5054 -10.3031 -7.2781 C.ar 1 UNK1 -0.0615 27 C23 -2.6577 -11.2321 -6.2653 C.ar 1 UNK1 -0.0583 28 C24 -1.5659 -11.9467 -5.8120 C.ar 1 UNK1 -0.0193 29 H -4.6540 -3.1135 5.7561 H 1 UNK1 0.0262 30 H1 -4.5552 -2.3499 4.1875 H 1 UNK1 0.0262 31 H2 -3.1518 -2.3942 5.2275 H 1 UNK1 0.0262 32 H3 -4.4741 -4.7990 3.9737 H 1 UNK1 0.0694 33 H4 -3.0707 -4.8433 5.0137 H 1 UNK1 0.0694 34 H5 -3.2665 -6.5057 3.7230 H 1 UNK1 0.0654 35 H6 -2.4425 -8.4331 2.5268 H 1 UNK1 0.0622 36 H7 -0.3789 -5.9249 -0.1077 H 1 UNK1 0.0622 37 H8 -1.2151 -3.9919 1.0710 H 1 UNK1 0.0654 38 H9 -0.6389 -9.7177 2.1408 H 1 UNK1 0.0239 39 H10 0.8057 -8.8348 1.7090 H 1 UNK1 0.0239 40 H11 0.3443 -10.2536 0.7994 H 1 UNK1 0.0239 41 H12 -2.6397 -9.6472 0.6461 H 1 UNK1 0.0239 42 H13 -1.6565 -10.1831 -0.6952 H 1 UNK1 0.0239 43 H14 -2.5943 -8.7151 -0.8311 H 1 UNK1 0.0239 44 H15 0.8707 -7.5018 -0.4032 H 1 UNK1 0.0568 45 H16 -0.5285 -7.4525 -1.4486 H 1 UNK1 0.0568 46 H17 2.2260 -8.3431 -2.2572 H 1 UNK1 0.0610 47 H18 0.8267 -8.2938 -3.3024 H 1 UNK1 0.0610 48 H19 3.5480 -10.3729 -2.0877 H 1 UNK1 0.0621 49 H20 4.2786 -12.4116 -3.1521 H 1 UNK1 0.0619 50 H21 2.9786 -13.3723 -4.9446 H 1 UNK1 0.0654 51 H22 0.2028 -10.2521 -4.5931 H 1 UNK1 0.0658 52 H23 0.7669 -10.6237 -7.7966 H 1 UNK1 0.0654 53 H24 -1.1482 -9.3881 -8.5908 H 1 UNK1 0.0619 54 H25 -3.3232 -9.7738 -7.6189 H 1 UNK1 0.0618 55 H26 -3.5878 -11.3917 -5.8477 H 1 UNK1 0.0619 56 H27 -1.6818 -12.6469 -5.0628 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 11 1 12 10 12 1 13 10 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 22 23 1 25 23 28 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 1 29 1 32 1 30 1 33 1 31 1 34 2 32 1 35 2 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 15 46 1 49 15 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 21 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 58 28 56 1 @MOLECULE FDBD02305 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1194 -2.0963 -5.0097 C.3 1 UNK1 -0.0307 2 C1 3.7119 -3.4447 -4.4124 C.3 1 UNK1 0.0868 3 O 2.2882 -3.5654 -4.4359 O.3 1 UNK1 -0.4922 4 C2 1.7580 -4.7132 -3.9375 C.ar 1 UNK1 0.1205 5 C3 2.5906 -5.7005 -3.4310 C.ar 1 UNK1 -0.0197 6 C4 2.0491 -6.8662 -2.9245 C.ar 1 UNK1 -0.0545 7 C5 0.6787 -7.0494 -2.9226 C.ar 1 UNK1 -0.0334 8 C6 -0.1532 -6.0671 -3.4273 C.ar 1 UNK1 -0.0545 9 C7 0.3829 -4.8971 -3.9293 C.ar 1 UNK1 -0.0197 10 C8 0.0907 -8.3222 -2.3700 C.3 1 UNK1 0.1026 11 C9 -0.8396 -7.9891 -1.2019 C.3 1 UNK1 0.0631 12 O1 -1.3058 -9.2004 -0.6039 O.3 1 UNK1 -0.3743 13 C10 -2.1868 -9.0004 0.5033 C.3 1 UNK1 0.0728 14 C11 -2.6139 -10.3369 1.0532 C.ar 1 UNK1 -0.0185 15 C12 -3.7446 -10.9590 0.5561 C.ar 1 UNK1 -0.0562 16 C13 -4.1392 -12.1851 1.0583 C.ar 1 UNK1 -0.0580 17 C14 -3.4042 -12.7923 2.0583 C.ar 1 UNK1 -0.0193 18 C15 -2.2693 -12.1706 2.5584 C.ar 1 UNK1 0.1288 19 C16 -1.8727 -10.9420 2.0491 C.ar 1 UNK1 -0.0140 20 O2 -1.5446 -12.7657 3.5418 O.3 1 UNK1 -0.4560 21 C17 -0.5046 -12.0730 4.0762 C.ar 1 UNK1 0.1285 22 C18 -0.7139 -11.2307 5.1587 C.ar 1 UNK1 -0.0180 23 C19 0.3445 -10.5275 5.7003 C.ar 1 UNK1 -0.0399 24 C20 1.6128 -10.6624 5.1638 C.ar 1 UNK1 0.0412 25 C21 1.8236 -11.5016 4.0839 C.ar 1 UNK1 -0.0399 26 C22 0.7691 -12.2116 3.5436 C.ar 1 UNK1 -0.0180 27 Cl 2.9412 -9.7771 5.8459 Cl 1 UNK1 -0.0835 28 C23 -0.7027 -9.0356 -3.4665 C.3 1 UNK1 0.3988 29 F 0.1479 -9.3402 -4.5346 F 1 UNK1 -0.1700 30 F1 -1.2486 -10.2172 -2.9535 F 1 UNK1 -0.1700 31 F2 -1.7331 -8.2018 -3.9141 F 1 UNK1 -0.1700 32 H 5.1854 -2.0060 -4.9921 H 1 UNK1 0.0262 33 H1 3.6849 -1.3055 -4.4346 H 1 UNK1 0.0262 34 H2 3.7729 -2.0344 -6.0201 H 1 UNK1 0.0262 35 H3 4.0585 -3.5065 -3.4020 H 1 UNK1 0.0694 36 H4 4.1464 -4.2355 -4.9875 H 1 UNK1 0.0694 37 H5 3.6136 -5.5643 -3.4326 H 1 UNK1 0.0654 38 H6 2.6680 -7.6008 -2.5473 H 1 UNK1 0.0622 39 H7 -1.1755 -6.2081 -3.4290 H 1 UNK1 0.0622 40 H8 -0.2389 -4.1605 -4.2979 H 1 UNK1 0.0654 41 H9 0.8787 -8.9599 -2.0277 H 1 UNK1 0.0459 42 H10 -1.6744 -7.4241 -1.5607 H 1 UNK1 0.0569 43 H11 -0.3063 -7.4142 -0.4739 H 1 UNK1 0.0569 44 H12 -3.0491 -8.4560 0.1792 H 1 UNK1 0.0610 45 H13 -1.6809 -8.4461 1.2660 H 1 UNK1 0.0610 46 H14 -4.2947 -10.5072 -0.1910 H 1 UNK1 0.0621 47 H15 -4.9835 -12.6472 0.6859 H 1 UNK1 0.0619 48 H16 -3.6992 -13.7075 2.4329 H 1 UNK1 0.0654 49 H17 -1.0247 -10.4810 2.4143 H 1 UNK1 0.0658 50 H18 -1.6597 -11.1296 5.5590 H 1 UNK1 0.0655 51 H19 0.1892 -9.9011 6.5056 H 1 UNK1 0.0633 52 H20 2.7693 -11.5971 3.6819 H 1 UNK1 0.0633 53 H21 0.9285 -12.8447 2.7444 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 11 1 12 10 28 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 20 1 23 20 21 1 24 21 26 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 24 27 1 30 25 26 ar 31 28 29 1 32 28 30 1 33 28 31 1 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 2 36 1 39 5 37 1 40 6 38 1 41 8 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 13 44 1 47 13 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 19 49 1 52 22 50 1 53 23 51 1 54 25 52 1 55 26 53 1 @MOLECULE FDBD02306 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9645 4.1194 2.3479 C.3 1 UNK1 -0.0537 2 C1 1.5348 2.7008 2.2925 C.3 1 UNK1 0.0135 3 C2 1.9588 2.2664 3.6970 C.3 1 UNK1 -0.0537 4 C3 0.4666 1.7420 1.7629 C.3 1 UNK1 0.0572 5 O -0.6678 1.7658 2.6317 O.3 1 UNK1 -0.3743 6 C4 -1.7295 0.9000 2.2251 C.3 1 UNK1 0.0728 7 C5 -2.8673 1.0048 3.2077 C.ar 1 UNK1 -0.0185 8 C6 -2.9091 0.1683 4.3081 C.ar 1 UNK1 -0.0562 9 C7 -3.9512 0.2621 5.2117 C.ar 1 UNK1 -0.0580 10 C8 -4.9542 1.1922 5.0171 C.ar 1 UNK1 -0.0193 11 C9 -4.9146 2.0326 3.9140 C.ar 1 UNK1 0.1288 12 C10 -3.8644 1.9402 3.0116 C.ar 1 UNK1 -0.0140 13 O1 -5.8999 2.9482 3.7203 O.3 1 UNK1 -0.4560 14 C11 -5.8785 3.6752 2.5724 C.ar 1 UNK1 0.1284 15 C12 -6.5159 3.1985 1.4358 C.ar 1 UNK1 -0.0193 16 C13 -6.4926 3.9394 0.2703 C.ar 1 UNK1 -0.0583 17 C14 -5.8344 5.1550 0.2354 C.ar 1 UNK1 -0.0615 18 C15 -5.1981 5.6321 1.3664 C.ar 1 UNK1 -0.0583 19 C16 -5.2240 4.8982 2.5364 C.ar 1 UNK1 -0.0193 20 C17 2.7311 2.6757 1.3763 C.ar 1 UNK1 -0.0393 21 C18 2.7256 1.8650 0.2563 C.ar 1 UNK1 -0.0545 22 C19 3.8212 1.8398 -0.5849 C.ar 1 UNK1 -0.0194 23 C20 4.9272 2.6292 -0.3053 C.ar 1 UNK1 0.1281 24 C21 4.9300 3.4421 0.8189 C.ar 1 UNK1 -0.0194 25 C22 3.8299 3.4676 1.6542 C.ar 1 UNK1 -0.0545 26 O2 6.0063 2.6059 -1.1310 O.3 1 UNK1 -0.4236 27 C23 7.1092 3.4445 -0.7810 C.3 1 UNK1 0.4611 28 Br 8.5380 3.2391 -2.1158 Br 1 UNK1 0.0416 29 F 6.6891 4.7785 -0.7491 F 1 UNK1 -0.1530 30 F1 7.5925 3.0775 0.4795 F 1 UNK1 -0.1530 31 H 0.1151 4.1372 2.9984 H 1 UNK1 0.0239 32 H1 0.6680 4.4232 1.3657 H 1 UNK1 0.0239 33 H2 1.7116 4.7899 2.7183 H 1 UNK1 0.0239 34 H3 1.1094 2.2842 4.3475 H 1 UNK1 0.0239 35 H4 2.7059 2.9369 4.0674 H 1 UNK1 0.0239 36 H5 2.3576 1.2743 3.6583 H 1 UNK1 0.0239 37 H6 0.8655 0.7499 1.7242 H 1 UNK1 0.0568 38 H7 0.1701 2.0458 0.7807 H 1 UNK1 0.0568 39 H8 -1.3753 -0.1093 2.1958 H 1 UNK1 0.0610 40 H9 -2.0708 1.1866 1.2523 H 1 UNK1 0.0610 41 H10 -2.1610 -0.5273 4.4550 H 1 UNK1 0.0621 42 H11 -3.9800 -0.3631 6.0322 H 1 UNK1 0.0619 43 H12 -5.7321 1.2617 5.6917 H 1 UNK1 0.0654 44 H13 -3.8285 2.5698 2.1947 H 1 UNK1 0.0658 45 H14 -7.0070 2.2912 1.4612 H 1 UNK1 0.0654 46 H15 -6.9668 3.5854 -0.5752 H 1 UNK1 0.0619 47 H16 -5.8181 5.7071 -0.6364 H 1 UNK1 0.0618 48 H17 -4.7034 6.5373 1.3365 H 1 UNK1 0.0619 49 H18 -4.7570 5.2592 3.3829 H 1 UNK1 0.0654 50 H19 1.9024 1.2783 0.0485 H 1 UNK1 0.0622 51 H20 3.8169 1.2343 -1.4206 H 1 UNK1 0.0654 52 H21 5.7532 4.0273 1.0310 H 1 UNK1 0.0654 53 H22 3.8283 4.0782 2.4862 H 1 UNK1 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 20 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 13 1 15 13 14 1 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 20 25 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 23 26 1 28 24 25 ar 29 26 27 1 30 27 28 1 31 27 29 1 32 27 30 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 4 38 1 41 6 39 1 42 6 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 12 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 21 50 1 53 22 51 1 54 24 52 1 55 25 53 1 @MOLECULE FDBD02307 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1955 1.7064 -0.3246 C.ar 1 UNK1 -0.0615 2 C1 0.8030 1.3322 0.8598 C.ar 1 UNK1 -0.0583 3 C2 1.9590 0.5764 0.8359 C.ar 1 UNK1 -0.0193 4 C3 2.5105 0.1926 -0.3782 C.ar 1 UNK1 0.1286 5 C4 1.8989 0.5694 -1.5653 C.ar 1 UNK1 -0.0193 6 C5 0.7431 1.3253 -1.5357 C.ar 1 UNK1 -0.0583 7 O 3.6478 -0.5505 -0.4045 O.3 1 UNK1 -0.4531 8 C6 3.5513 -1.8754 -0.1158 C.ar 1 UNK1 0.1637 9 C7 2.3069 -2.4541 0.0839 C.ar 1 UNK1 -0.0133 10 C8 2.2111 -3.8010 0.3768 C.ar 1 UNK1 -0.0437 11 C9 0.8587 -4.4295 0.5937 C.3 1 UNK1 -0.0275 12 C10 0.3146 -4.9423 -0.7412 C.3 1 UNK1 -0.0485 13 C11 -1.0585 -5.5804 -0.5209 C.3 1 UNK1 -0.0457 14 C12 -1.6286 -6.0400 -1.8642 C.3 1 UNK1 -0.0130 15 C13 -2.9548 -6.7673 -1.6334 C.3 1 UNK1 -0.0342 16 C14 -3.1719 -8.0911 -2.3692 C.3 1 UNK1 -0.0494 17 C15 -2.9114 -8.0876 -0.8615 C.3 1 UNK1 -0.0494 18 C16 -1.8602 -4.8416 -2.7482 C.ar 1 UNK1 -0.0439 19 C17 -2.7196 -3.8384 -2.3408 C.ar 1 UNK1 -0.0569 20 C18 -2.9324 -2.7390 -3.1510 C.ar 1 UNK1 -0.0431 21 C19 -2.2851 -2.6428 -4.3700 C.ar 1 UNK1 0.0410 22 C20 -1.4251 -3.6471 -4.7771 C.ar 1 UNK1 -0.0431 23 C21 -1.2088 -4.7433 -3.9635 C.ar 1 UNK1 -0.0569 24 Cl -2.5522 -1.2625 -5.3885 Cl 1 UNK1 -0.0835 25 C22 3.3542 -4.5732 0.4707 C.ar 1 UNK1 -0.0556 26 C23 4.5969 -4.0004 0.2723 C.ar 1 UNK1 -0.0225 27 C24 4.6988 -2.6535 -0.0259 C.ar 1 UNK1 0.1654 28 F 5.9128 -2.0935 -0.2197 F 1 UNK1 -0.2016 29 H -0.6681 2.2711 -0.3046 H 1 UNK1 0.0618 30 H1 0.3924 1.6178 1.7625 H 1 UNK1 0.0619 31 H2 2.4121 0.2974 1.7202 H 1 UNK1 0.0654 32 H3 2.3071 0.2852 -2.4695 H 1 UNK1 0.0654 33 H4 0.2879 1.6059 -2.4184 H 1 UNK1 0.0619 34 H5 1.4529 -1.8790 0.0138 H 1 UNK1 0.0658 35 H6 0.1870 -3.7003 0.9962 H 1 UNK1 0.0313 36 H7 0.9507 -5.2463 1.2788 H 1 UNK1 0.0313 37 H8 0.9863 -5.6715 -1.1437 H 1 UNK1 0.0269 38 H9 0.2226 -4.1255 -1.4263 H 1 UNK1 0.0269 39 H10 -1.7186 -4.8630 -0.0800 H 1 UNK1 0.0271 40 H11 -0.9599 -6.4226 0.1317 H 1 UNK1 0.0271 41 H12 -0.9354 -6.7037 -2.3374 H 1 UNK1 0.0351 42 H13 -3.5041 -5.8537 -1.5406 H 1 UNK1 0.0307 43 H14 -2.4242 -8.4590 -3.0405 H 1 UNK1 0.0268 44 H15 -3.9367 -8.4873 -3.0040 H 1 UNK1 0.0268 45 H16 -3.6995 -8.3361 -0.1818 H 1 UNK1 0.0268 46 H17 -2.2038 -8.5630 -0.2148 H 1 UNK1 0.0268 47 H18 -3.2024 -3.9104 -1.4315 H 1 UNK1 0.0621 48 H19 -3.5739 -1.9901 -2.8468 H 1 UNK1 0.0632 49 H20 -0.9452 -3.5778 -5.6881 H 1 UNK1 0.0632 50 H21 -0.5609 -5.4885 -4.2633 H 1 UNK1 0.0621 51 H22 3.2797 -5.5790 0.6893 H 1 UNK1 0.0621 52 H23 5.4489 -4.5780 0.3467 H 1 UNK1 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 27 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 10 25 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 14 18 1 19 15 17 1 20 15 16 1 21 16 17 1 22 18 23 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 21 24 1 28 22 23 ar 29 25 26 ar 30 26 27 ar 31 27 28 1 32 1 29 1 33 2 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 9 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 19 47 1 51 20 48 1 52 22 49 1 53 23 50 1 54 25 51 1 55 26 52 1 @MOLECULE FDBD02308 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.1624 -3.2458 -3.8573 C.3 1 UNK1 0.0000 2 C1 -4.5069 -4.5750 -3.4772 C.3 1 UNK1 0.0000 3 O -3.8645 -4.4434 -2.2075 O.3 1 UNK1 0.0000 4 C2 -3.2293 -5.5417 -1.7206 C.ar 1 UNK1 0.0000 5 C3 -3.2197 -6.7203 -2.4524 C.ar 1 UNK1 0.0000 6 C4 -2.5730 -7.8353 -1.9555 C.ar 1 UNK1 0.0000 7 C5 -1.9361 -7.7775 -0.7296 C.ar 1 UNK1 0.0000 8 C6 -1.9446 -6.6042 0.0019 C.ar 1 UNK1 0.0000 9 C7 -2.5846 -5.4846 -0.4935 C.ar 1 UNK1 0.0000 10 Si -1.0631 -9.2872 -0.0603 Si 1 UNK1 0.0000 11 C8 -2.2557 -10.2944 0.9565 C.3 1 UNK1 0.0000 12 C9 -0.4306 -10.3181 -1.4774 C.3 1 UNK1 0.0000 13 C10 0.3677 -8.7549 1.0074 C.3 1 UNK1 0.0000 14 C11 1.0828 -9.9914 1.5556 C.3 1 UNK1 0.0000 15 C12 2.2579 -9.5542 2.4325 C.3 1 UNK1 0.0000 16 C13 2.9621 -10.7722 2.9725 C.ar 1 UNK1 0.0000 17 C14 2.5623 -11.3242 4.1755 C.ar 1 UNK1 0.0000 18 C15 3.2055 -12.4419 4.6741 C.ar 1 UNK1 0.0000 19 C16 4.2517 -13.0104 3.9700 C.ar 1 UNK1 0.0000 20 C17 4.6546 -12.4568 2.7610 C.ar 1 UNK1 0.0000 21 C18 4.0027 -11.3390 2.2619 C.ar 1 UNK1 0.0000 22 O1 5.6826 -13.0125 2.0665 O.3 1 UNK1 0.0000 23 C19 6.1100 -12.3785 0.9433 C.ar 1 UNK1 0.0000 24 C20 7.0947 -11.4045 1.0270 C.ar 1 UNK1 0.0000 25 C21 7.5274 -10.7614 -0.1165 C.ar 1 UNK1 0.0000 26 C22 6.9801 -11.0876 -1.3436 C.ar 1 UNK1 0.0000 27 C23 5.9983 -12.0575 -1.4298 C.ar 1 UNK1 0.0000 28 C24 5.5665 -12.7079 -0.2902 C.ar 1 UNK1 0.0000 29 F 4.8810 -14.1020 4.4573 F 1 UNK1 0.0000 30 H -5.6434 -3.3443 -4.8080 H 1 UNK1 0.0000 31 H1 -4.4146 -2.4825 -3.9133 H 1 UNK1 0.0000 32 H2 -5.8876 -2.9810 -3.1164 H 1 UNK1 0.0000 33 H3 -3.7817 -4.8398 -4.2181 H 1 UNK1 0.0000 34 H4 -5.2547 -5.3383 -3.4212 H 1 UNK1 0.0000 35 H5 -3.6953 -6.7640 -3.3672 H 1 UNK1 0.0000 36 H6 -2.5652 -8.7121 -2.4997 H 1 UNK1 0.0000 37 H7 -1.4725 -6.5648 0.9187 H 1 UNK1 0.0000 38 H8 -2.5831 -4.6065 0.0488 H 1 UNK1 0.0000 39 H9 -3.0775 -10.6001 0.3432 H 1 UNK1 0.0000 40 H10 -2.6189 -9.7024 1.7704 H 1 UNK1 0.0000 41 H11 -1.7556 -11.1592 1.3399 H 1 UNK1 0.0000 42 H12 -1.2524 -10.6238 -2.0907 H 1 UNK1 0.0000 43 H13 0.0694 -11.1829 -1.0940 H 1 UNK1 0.0000 44 H14 0.2544 -9.7396 -2.0614 H 1 UNK1 0.0000 45 H15 0.0045 -8.1628 1.8213 H 1 UNK1 0.0000 46 H16 1.0527 -8.1764 0.4233 H 1 UNK1 0.0000 47 H17 1.4461 -10.5835 0.7417 H 1 UNK1 0.0000 48 H18 0.3978 -10.5699 2.1396 H 1 UNK1 0.0000 49 H19 1.8947 -8.9621 3.2464 H 1 UNK1 0.0000 50 H20 2.9429 -8.9758 1.8485 H 1 UNK1 0.0000 51 H21 1.7822 -10.9011 4.7023 H 1 UNK1 0.0000 52 H22 2.9049 -12.8523 5.5720 H 1 UNK1 0.0000 53 H23 4.2947 -10.9308 1.3602 H 1 UNK1 0.0000 54 H24 7.5035 -11.1607 1.9427 H 1 UNK1 0.0000 55 H25 8.2597 -10.0369 -0.0548 H 1 UNK1 0.0000 56 H26 7.3049 -10.6063 -2.1968 H 1 UNK1 0.0000 57 H27 5.5878 -12.2956 -2.3462 H 1 UNK1 0.0000 58 H28 4.8403 -13.4382 -0.3562 H 1 UNK1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 11 1 12 10 12 1 13 10 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 29 1 23 20 21 ar 24 20 22 1 25 22 23 1 26 23 28 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 2 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 9 38 1 41 11 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 12 44 1 47 13 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 15 49 1 52 15 50 1 53 17 51 1 54 18 52 1 55 21 53 1 56 24 54 1 57 25 55 1 58 26 56 1 59 27 57 1 60 28 58 1 @MOLECULE FDBD02309 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2386 -1.0146 -1.8268 C.3 1 UNK1 -0.0477 2 C1 -0.3215 0.0161 -0.6992 C.3 1 UNK1 0.0480 3 C2 0.4481 -0.4839 0.4961 C.2 1 UNK1 0.0997 4 N -0.1525 -0.6467 1.6301 N.2 1 UNK1 -0.0876 5 O -1.5043 -0.2523 1.7784 O.2 1 UNK1 -0.3887 6 C3 -2.0395 -0.4901 3.0818 C.3 1 UNK1 0.1430 7 C4 -3.4755 -0.0352 3.1259 C.ar 1 UNK1 -0.0044 8 C5 -3.7775 1.2655 3.4857 C.ar 1 UNK1 -0.0550 9 C6 -5.0938 1.6862 3.5267 C.ar 1 UNK1 -0.0579 10 C7 -6.1113 0.8074 3.2085 C.ar 1 UNK1 -0.0193 11 C8 -5.8111 -0.4980 2.8472 C.ar 1 UNK1 0.1288 12 C9 -4.4886 -0.9161 2.8014 C.ar 1 UNK1 -0.0129 13 O1 -6.8101 -1.3643 2.5339 O.3 1 UNK1 -0.4560 14 C10 -6.4813 -2.6641 2.3127 C.ar 1 UNK1 0.1284 15 C11 -6.0668 -3.4652 3.3671 C.ar 1 UNK1 -0.0193 16 C12 -5.7331 -4.7862 3.1395 C.ar 1 UNK1 -0.0583 17 C13 -5.8114 -5.3102 1.8623 C.ar 1 UNK1 -0.0615 18 C14 -6.2237 -4.5139 0.8098 C.ar 1 UNK1 -0.0583 19 C15 -6.5649 -3.1940 1.0331 C.ar 1 UNK1 -0.0193 20 C16 1.8873 -0.7879 0.3728 C.ar 1 UNK1 0.0006 21 C17 2.5743 -0.4641 -0.7989 C.ar 1 UNK1 -0.0514 22 C18 3.9190 -0.7503 -0.9079 C.ar 1 UNK1 -0.0428 23 C19 4.5879 -1.3579 0.1415 C.ar 1 UNK1 0.0410 24 C20 3.9120 -1.6819 1.3060 C.ar 1 UNK1 -0.0428 25 C21 2.5686 -1.3952 1.4295 C.ar 1 UNK1 -0.0514 26 Cl 6.2805 -1.7154 -0.0035 Cl 1 UNK1 -0.0835 27 S 0.3897 1.5870 -1.2623 S.3 1 UNK1 -0.1547 28 C22 0.0660 2.7039 0.1299 C.3 1 UNK1 -0.0175 29 H -0.6581 -1.9412 -1.4946 H 1 UNK1 0.0244 30 H1 0.7854 -1.1639 -2.0990 H 1 UNK1 0.0244 31 H2 -0.7851 -0.6596 -2.6754 H 1 UNK1 0.0244 32 H3 -1.3455 0.1654 -0.4271 H 1 UNK1 0.0475 33 H4 -1.4704 0.0546 3.8059 H 1 UNK1 0.0775 34 H5 -1.9897 -1.5359 3.3024 H 1 UNK1 0.0775 35 H6 -3.0189 1.9233 3.7240 H 1 UNK1 0.0621 36 H7 -5.3165 2.6574 3.7952 H 1 UNK1 0.0619 37 H8 -7.0938 1.1217 3.2396 H 1 UNK1 0.0654 38 H9 -4.2623 -1.8843 2.5251 H 1 UNK1 0.0658 39 H10 -6.0079 -3.0745 4.3205 H 1 UNK1 0.0654 40 H11 -5.4251 -5.3825 3.9234 H 1 UNK1 0.0619 41 H12 -5.5617 -6.2973 1.6943 H 1 UNK1 0.0618 42 H13 -6.2766 -4.9059 -0.1434 H 1 UNK1 0.0619 43 H14 -6.8817 -2.6027 0.2489 H 1 UNK1 0.0654 44 H15 2.0769 -0.0116 -1.5817 H 1 UNK1 0.0624 45 H16 4.4278 -0.5112 -1.7733 H 1 UNK1 0.0632 46 H17 4.4146 -2.1388 2.0830 H 1 UNK1 0.0632 47 H18 2.0680 -1.6290 2.3011 H 1 UNK1 0.0624 48 H19 0.4498 3.6767 -0.0965 H 1 UNK1 0.0341 49 H20 0.5459 2.3268 1.0087 H 1 UNK1 0.0341 50 H21 -0.9887 2.7671 0.2987 H 1 UNK1 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 27 1 4 3 4 2 5 3 20 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 20 25 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 23 26 1 29 24 25 ar 30 27 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 2 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @MOLECULE FDBD02310 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6793 1.2717 0.0390 C.3 1 UNK1 -0.0388 2 C1 -0.9996 -0.1954 -0.0884 C.ar 1 UNK1 -0.0363 3 C2 -0.9129 -0.8179 -1.3174 C.ar 1 UNK1 -0.0044 4 C3 -1.2065 -2.1642 -1.4357 C.ar 1 UNK1 -0.0550 5 C4 -1.5880 -2.8944 -0.3244 C.ar 1 UNK1 -0.0608 6 C5 -1.6776 -2.2823 0.9092 C.ar 1 UNK1 -0.0538 7 C6 -1.3782 -0.9271 1.0350 C.ar 1 UNK1 -0.0146 8 C7 -1.4727 -0.2634 2.3589 C.ar 1 UNK1 -0.0176 9 C8 -0.4155 0.5132 2.8287 C.ar 1 UNK1 -0.0540 10 C9 -0.5089 1.1286 4.0606 C.ar 1 UNK1 -0.0612 11 C10 -1.6493 0.9755 4.8283 C.ar 1 UNK1 -0.0617 12 C11 -2.7015 0.2053 4.3670 C.ar 1 UNK1 -0.0612 13 C12 -2.6211 -0.4099 3.1341 C.ar 1 UNK1 -0.0540 14 C13 -0.4980 -0.0290 -2.5325 C.3 1 UNK1 0.1432 15 O -0.3361 -0.9141 -3.6427 O.2 1 UNK1 -0.3887 16 N -0.0882 -0.2567 -4.8720 N.2 1 UNK1 -0.0879 17 C14 0.1877 -0.9470 -5.9305 C.2 1 UNK1 0.0970 18 C15 0.4230 -2.4316 -5.8217 C.3 1 UNK1 0.0394 19 S 1.1047 -2.8174 -4.1855 S.3 1 UNK1 -0.1578 20 C16 1.3161 -4.6180 -4.2457 C.3 1 UNK1 -0.0177 21 C17 0.2719 -0.2808 -7.2451 C.ar 1 UNK1 0.0030 22 C18 0.5638 -1.0246 -8.3904 C.ar 1 UNK1 -0.0512 23 C19 0.6410 -0.3977 -9.6164 C.ar 1 UNK1 -0.0400 24 C20 0.4298 0.9672 -9.7144 C.ar 1 UNK1 0.0761 25 C21 0.1394 1.7124 -8.5814 C.ar 1 UNK1 0.1422 26 C22 0.0544 1.0942 -7.3489 C.ar 1 UNK1 -0.0160 27 F -0.0656 3.0438 -8.6839 F 1 UNK1 -0.2039 28 Cl 0.5293 1.7487 -11.2613 Cl 1 UNK1 -0.0806 29 H -0.8008 1.5762 1.0576 H 1 UNK1 0.0278 30 H1 -1.3413 1.8367 -0.5835 H 1 UNK1 0.0278 31 H2 0.3316 1.4439 -0.2666 H 1 UNK1 0.0278 32 H3 -1.1407 -2.6258 -2.3564 H 1 UNK1 0.0621 33 H4 -1.8060 -3.8988 -0.4180 H 1 UNK1 0.0618 34 H5 -1.9658 -2.8271 1.7370 H 1 UNK1 0.0624 35 H6 0.4357 0.6280 2.2566 H 1 UNK1 0.0624 36 H7 0.2735 1.7040 4.4096 H 1 UNK1 0.0618 37 H8 -1.7153 1.4377 5.7487 H 1 UNK1 0.0618 38 H9 -3.5482 0.0904 4.9457 H 1 UNK1 0.0618 39 H10 -3.4101 -0.9774 2.7871 H 1 UNK1 0.0624 40 H11 0.4283 0.4689 -2.3353 H 1 UNK1 0.0775 41 H12 -1.2510 0.6960 -2.7612 H 1 UNK1 0.0775 42 H13 1.1146 -2.7395 -6.5779 H 1 UNK1 0.0441 43 H14 -0.5036 -2.9502 -5.9534 H 1 UNK1 0.0441 44 H15 1.7196 -4.9610 -3.3160 H 1 UNK1 0.0341 45 H16 1.9858 -4.8721 -5.0406 H 1 UNK1 0.0341 46 H17 0.3676 -5.0830 -4.4161 H 1 UNK1 0.0341 47 H18 0.7215 -2.0420 -8.3195 H 1 UNK1 0.0624 48 H19 0.8567 -0.9473 -10.4628 H 1 UNK1 0.0633 49 H20 -0.1693 1.6475 -6.5070 H 1 UNK1 0.0653 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 17 21 1 21 18 19 1 22 19 20 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 28 1 29 25 26 ar 30 25 27 1 31 1 29 1 32 1 30 1 33 1 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 22 47 1 50 23 48 1 51 26 49 1 @MOLECULE FDBD02311 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0230 1.5459 0.0502 C.3 1 UNK1 -0.0281 2 C1 0.0085 0.0167 0.0090 C.3 1 UNK1 0.1395 3 C2 0.7299 -0.5038 1.2255 C.3 1 UNK1 0.0808 4 C3 1.9944 -0.9818 1.1065 C.3 1 UNK1 0.1544 5 C4 2.6505 -1.4657 2.2702 C.2 1 UNK1 0.3203 6 N 3.8758 -1.9386 2.2077 N.2 1 UNK1 -0.2229 7 C5 4.5817 -2.3087 3.4369 C.3 1 UNK1 0.0500 8 C6 4.8285 -3.8186 3.4483 C.3 1 UNK1 -0.0079 9 C7 5.5546 -4.1993 4.7128 C.3 1 UNK1 -0.0454 10 C8 6.9370 -4.2009 4.7409 C.3 1 UNK1 -0.0551 11 C9 7.6051 -4.5499 5.8986 C.3 1 UNK1 -0.0194 12 C10 6.8877 -4.8987 7.0337 C.3 1 UNK1 0.1300 13 C11 5.5007 -4.8959 7.0030 C.3 1 UNK1 -0.0194 14 C12 4.8374 -4.5410 5.8444 C.3 1 UNK1 -0.0551 15 O 7.5426 -5.2428 8.1737 O.3 1 UNK1 -0.4057 16 C13 6.7396 -5.5903 9.3035 C.3 1 UNK1 0.5752 17 F 5.9368 -6.6907 8.9843 F 1 UNK1 -0.1328 18 F1 7.5685 -5.9152 10.3826 F 1 UNK1 -0.1328 19 F2 5.9272 -4.5052 9.6497 F 1 UNK1 -0.1328 20 N1 1.9663 -1.4252 3.4680 N.pl3 1 UNK1 -0.1787 21 C14 0.7029 -0.9303 3.4967 C.3 1 UNK1 0.2455 22 N2 0.1217 -0.4867 2.4173 N.4 1 UNK1 -0.3079 23 Cl 2.7931 -1.0021 -0.4347 Cl 1 UNK1 -0.0730 24 F3 -1.3006 -0.4765 -0.0034 F 1 UNK1 -0.2392 25 H 0.9783 1.9231 0.0597 H 1 UNK1 0.0261 26 H1 -0.5341 1.8685 0.9332 H 1 UNK1 0.0261 27 H2 -0.5352 1.9155 -0.8135 H 1 UNK1 0.0261 28 H3 0.5196 -0.3059 -0.8740 H 1 UNK1 0.0714 29 H4 3.9876 -2.0380 4.2847 H 1 UNK1 0.0513 30 H5 5.5187 -1.7938 3.4789 H 1 UNK1 0.0513 31 H6 5.4226 -4.0893 2.6006 H 1 UNK1 0.0331 32 H7 3.8915 -4.3335 3.4062 H 1 UNK1 0.0331 33 H8 7.4701 -3.9412 3.8963 H 1 UNK1 0.0621 34 H9 8.6369 -4.5512 5.9191 H 1 UNK1 0.0654 35 H10 4.9650 -5.1587 7.8450 H 1 UNK1 0.0654 36 H11 3.8057 -4.5309 5.8235 H 1 UNK1 0.0621 37 H12 2.3907 -1.7522 4.2939 H 1 UNK1 0.4560 38 H13 0.1911 -0.9046 4.3925 H 1 UNK1 0.1598 39 H14 -0.7929 -0.1281 2.4810 H 1 UNK1 0.1707 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 22 1 5 3 4 1 6 4 5 1 7 4 23 1 8 5 6 2 9 5 20 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 14 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 12 15 1 19 13 14 1 20 15 16 1 21 16 17 1 22 16 18 1 23 16 19 1 24 20 21 1 25 21 22 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 10 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 20 37 1 39 21 38 1 40 22 39 1 @MOLECULE FDBD02312 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0518 1.5456 -0.0207 C.3 1 UNK1 -0.0599 2 C1 -0.0076 0.0164 -0.0014 C.3 1 UNK1 -0.0135 3 C2 -1.4132 -0.5267 0.0106 C.3 1 UNK1 0.0470 4 C3 -2.0400 -0.7495 1.1934 C.3 1 UNK1 0.1516 5 C4 -3.3653 -1.2615 1.1746 C.2 1 UNK1 0.3203 6 N -4.0157 -1.4940 2.2934 N.2 1 UNK1 -0.2198 7 C5 -5.4241 -1.8950 2.2521 C.3 1 UNK1 0.0801 8 C6 -5.5634 -3.3235 2.7821 C.3 1 UNK1 0.1092 9 O -5.2013 -3.3562 4.1641 O.3 1 UNK1 -0.4899 10 C7 -5.2703 -4.5597 4.7917 C.3 1 UNK1 0.1237 11 C8 -5.6727 -5.6872 4.0902 C.3 1 UNK1 -0.0194 12 C9 -5.7416 -6.9092 4.7301 C.3 1 UNK1 -0.0548 13 C10 -5.4100 -7.0097 6.0689 C.3 1 UNK1 -0.0418 14 C11 -5.4860 -8.3443 6.7646 C.3 1 UNK1 -0.0039 15 C12 -6.8395 -8.4777 7.4654 C.3 1 UNK1 0.0516 16 O1 -6.9116 -9.7432 8.1252 O.3 1 UNK1 -0.3797 17 C13 -8.1426 -9.9700 8.8146 C.3 1 UNK1 0.0449 18 C14 -8.1084 -11.3474 9.4798 C.3 1 UNK1 -0.0416 19 C15 -5.0083 -5.8879 6.7699 C.3 1 UNK1 -0.0408 20 C16 -4.6472 -6.0010 8.2287 C.3 1 UNK1 -0.0391 21 C17 -4.9332 -4.6640 6.1331 C.3 1 UNK1 -0.0056 22 C18 -4.4953 -3.4416 6.8980 C.3 1 UNK1 -0.0360 23 N1 -3.9511 -1.5076 -0.0505 N.pl3 1 UNK1 -0.1787 24 C19 -3.2513 -1.2558 -1.1857 C.3 1 UNK1 0.2454 25 N2 -2.0378 -0.7811 -1.1452 N.4 1 UNK1 -0.3107 26 Cl -1.2395 -0.4166 2.6974 Cl 1 UNK1 -0.0731 27 H 0.9463 1.9312 -0.0292 H 1 UNK1 0.0233 28 H1 -0.5631 1.8987 0.8504 H 1 UNK1 0.0233 29 H2 -0.5695 1.8764 -0.8968 H 1 UNK1 0.0233 30 H3 0.5101 -0.3144 0.8747 H 1 UNK1 0.0325 31 H4 0.5037 -0.3366 -0.8725 H 1 UNK1 0.0325 32 H5 -5.7775 -1.8529 1.2430 H 1 UNK1 0.0544 33 H6 -6.0020 -1.2310 2.8604 H 1 UNK1 0.0544 34 H7 -4.9183 -3.9737 2.2289 H 1 UNK1 0.0715 35 H8 -6.5770 -3.6478 2.6712 H 1 UNK1 0.0715 36 H9 -5.9203 -5.6127 3.0911 H 1 UNK1 0.0654 37 H10 -6.0408 -7.7480 4.2087 H 1 UNK1 0.0622 38 H11 -4.7011 -8.4144 7.4884 H 1 UNK1 0.0335 39 H12 -5.3783 -9.1285 6.0446 H 1 UNK1 0.0335 40 H13 -7.6244 -8.4076 6.7415 H 1 UNK1 0.0563 41 H14 -6.9472 -7.6935 8.1853 H 1 UNK1 0.0563 42 H15 -8.9540 -9.9303 8.1182 H 1 UNK1 0.0557 43 H16 -8.2769 -9.2162 9.5620 H 1 UNK1 0.0557 44 H17 -7.9741 -12.1012 8.7324 H 1 UNK1 0.0252 45 H18 -9.0301 -11.5172 9.9960 H 1 UNK1 0.0252 46 H19 -7.2970 -11.3871 10.1762 H 1 UNK1 0.0252 47 H20 -4.7644 -7.0156 8.5475 H 1 UNK1 0.0278 48 H21 -5.2902 -5.3694 8.8053 H 1 UNK1 0.0278 49 H22 -3.6306 -5.6983 8.3690 H 1 UNK1 0.0278 50 H23 -4.4977 -2.5931 6.2461 H 1 UNK1 0.0279 51 H24 -3.5077 -3.5949 7.2803 H 1 UNK1 0.0279 52 H25 -5.1695 -3.2689 7.7107 H 1 UNK1 0.0279 53 H26 -4.8680 -1.8625 -0.1005 H 1 UNK1 0.4560 54 H27 -3.6893 -1.4442 -2.1009 H 1 UNK1 0.1598 55 H28 -1.5663 -0.6043 -1.9912 H 1 UNK1 0.1706 @BOND 1 1 2 1 2 2 3 1 3 3 25 1 4 3 4 1 5 4 5 1 6 4 26 1 7 5 6 2 8 5 23 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 21 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 19 20 1 24 19 21 1 25 21 22 1 26 23 24 1 27 24 25 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 2 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 11 36 1 38 12 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 18 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 22 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 25 55 1 @MOLECULE FDBD02313 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0414 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0502 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3405 4 C2 0.7457 -1.8880 -1.2798 C.3 1 UNK1 0.0756 5 N 1.4468 -2.2495 -2.5143 N.4 1 UNK1 0.2676 6 C3 0.8580 -2.4496 -3.7292 C.3 1 UNK1 0.0021 7 C4 -0.5832 -2.3409 -4.0288 C.3 1 UNK1 0.0035 8 C5 -1.5236 -2.9107 -3.1673 C.3 1 UNK1 -0.0437 9 C6 -2.8686 -2.8057 -3.4529 C.3 1 UNK1 -0.0362 10 C7 -3.2878 -2.1370 -4.5911 C.3 1 UNK1 0.0340 11 C8 -2.3604 -1.5702 -5.4496 C.3 1 UNK1 -0.0362 12 C9 -1.0128 -1.6628 -5.1721 C.3 1 UNK1 -0.0437 13 Cl -4.9828 -2.0092 -4.9435 Cl 1 UNK1 -0.1218 14 C10 1.8638 -2.7739 -4.6339 C.3 1 UNK1 0.1068 15 C11 1.7004 -3.0653 -6.0264 C.1 1 UNK1 0.0728 16 N1 1.5707 -3.2964 -7.1310 N.1 1 UNK1 -0.1960 17 C12 3.0841 -2.7597 -3.9078 C.3 1 UNK1 0.0868 18 C13 2.7950 -2.4344 -2.6346 C.3 1 UNK1 0.0929 19 C14 3.7977 -2.3038 -1.5172 C.3 1 UNK1 0.4340 20 F 3.9501 -3.5402 -0.8805 F 1 UNK1 -0.1652 21 F1 5.0286 -1.8940 -2.0407 F 1 UNK1 -0.1652 22 F2 3.3452 -1.3560 -0.5930 F 1 UNK1 -0.1652 23 Br 4.8036 -3.1242 -4.6052 Br 1 UNK1 -0.0804 24 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 25 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 26 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 27 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0559 28 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0559 29 H5 -0.2430 -2.2967 -1.2984 H 1 UNK1 0.1148 30 H6 1.2783 -2.2808 -0.4390 H 1 UNK1 0.1148 31 H7 0.9559 -2.0248 -1.6489 H 1 UNK1 0.2069 32 H8 -0.1872 -2.3741 -3.9456 H 1 UNK1 0.0868 33 H9 0.1978 -3.0336 -4.2634 H 1 UNK1 0.0356 34 H10 -1.3752 -2.4627 -2.2070 H 1 UNK1 0.0270 35 H11 -1.3336 -3.9602 -3.2529 H 1 UNK1 0.0270 36 H12 -3.3229 -2.3110 -2.6199 H 1 UNK1 0.0279 37 H13 -3.1577 -3.8181 -3.6438 H 1 UNK1 0.0279 38 H14 -2.2512 -2.1499 -4.3263 H 1 UNK1 0.0465 39 H15 -2.5920 -0.5272 -5.5085 H 1 UNK1 0.0279 40 H16 -2.4667 -2.1508 -6.3421 H 1 UNK1 0.0279 41 H17 -0.5569 -2.1483 -6.0096 H 1 UNK1 0.0270 42 H18 -0.7295 -0.6491 -4.9797 H 1 UNK1 0.0270 43 H19 1.7416 -2.9918 -5.6743 H 1 UNK1 0.0523 44 H20 4.0541 -2.9892 -4.2968 H 1 UNK1 0.0491 45 H21 3.5112 -2.3017 -1.8508 H 1 UNK1 0.0953 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 18 1 6 5 6 1 7 6 7 1 8 6 14 1 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 11 12 1 16 14 15 1 17 14 17 1 18 15 16 3 19 17 18 1 20 17 23 1 21 18 19 1 22 19 20 1 23 19 21 1 24 19 22 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 11 40 1 42 12 41 1 43 12 42 1 44 14 43 1 45 17 44 1 46 18 45 1 @MOLECULE FDBD02314 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3797 1.3422 -0.3291 C.3 1 UNK1 -0.0460 2 C1 0.0977 -0.1312 -0.0283 C.3 1 UNK1 0.0673 3 C2 0.7812 -0.9938 -1.0578 C.ar 1 UNK1 -0.0133 4 C3 2.1415 -0.8624 -1.2925 C.ar 1 UNK1 -0.0540 5 C4 2.7278 -1.6770 -2.2489 C.ar 1 UNK1 -0.0314 6 C5 1.9424 -2.5866 -2.9319 C.ar 1 UNK1 0.1435 7 C6 2.5690 -3.4771 -3.9737 C.3 1 UNK1 0.4342 8 F 3.0100 -4.6604 -3.3716 F 1 UNK1 -0.1644 9 F1 1.6227 -3.7797 -4.9587 F 1 UNK1 -0.1644 10 F2 3.6559 -2.8180 -4.5581 F 1 UNK1 -0.1644 11 N 0.6514 -2.6843 -2.6822 N.ar 1 UNK1 -0.2507 12 C7 0.0613 -1.9296 -1.7758 C.ar 1 UNK1 0.0325 13 S 0.7295 -0.5432 1.6214 S.3 1 UNK1 0.0674 14 N1 -0.0852 0.2152 2.6173 N.2 1 UNK1 -0.1209 15 C8 0.1759 0.0916 3.9411 C.1 1 UNK1 0.2138 16 N2 0.3948 -0.0120 5.0510 N.1 1 UNK1 -0.1689 17 O 0.6139 -1.9220 1.9454 O.2 1 UNK1 -0.2461 18 C9 2.4292 0.0832 1.7157 C.3 1 UNK1 0.0217 19 H 0.0070 1.5852 -1.3022 H 1 UNK1 0.0245 20 H1 1.4348 1.5171 -0.2973 H 1 UNK1 0.0245 21 H2 -0.1055 1.9547 0.4019 H 1 UNK1 0.0245 22 H3 -0.9574 -0.3061 -0.0601 H 1 UNK1 0.0492 23 H4 2.7041 -0.1746 -0.7677 H 1 UNK1 0.0622 24 H5 3.7378 -1.6052 -2.4484 H 1 UNK1 0.0638 25 H6 -0.9498 -2.0392 -1.6007 H 1 UNK1 0.0833 26 H7 2.4411 1.1223 1.4605 H 1 UNK1 0.0374 27 H8 3.0477 -0.4592 1.0315 H 1 UNK1 0.0374 28 H9 2.8015 -0.0439 2.7108 H 1 UNK1 0.0374 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 3 12 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 11 ar 10 7 8 1 11 7 9 1 12 7 10 1 13 11 12 ar 14 13 14 2 15 13 17 2 16 13 18 1 17 14 15 1 18 15 16 3 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 4 23 1 24 5 24 1 25 12 25 1 26 18 26 1 27 18 27 1 28 18 28 1 @MOLECULE FDBD02315 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6668 1.9847 1.2445 C.3 1 UNK1 -0.0305 2 C1 -3.5180 0.5193 1.6583 C.3 1 UNK1 0.0931 3 O -3.2283 -0.2876 0.4864 O.3 1 UNK1 -0.4338 4 C2 -3.0673 -1.6093 0.6794 C.2 1 UNK1 0.5154 5 O1 -3.1659 -2.0763 1.7959 O.2 1 UNK1 -0.2025 6 O2 -2.7968 -2.4143 -0.3657 O.3 1 UNK1 -0.3960 7 C3 -2.7668 -3.7433 -0.1245 C.2 1 UNK1 0.1524 8 C4 -1.6726 -4.5397 -0.0692 C.2 1 UNK1 0.0840 9 C5 -0.2728 -4.0938 -0.2674 C.ar 1 UNK1 -0.0063 10 C6 0.4147 -3.4645 0.7697 C.ar 1 UNK1 -0.0506 11 C7 1.7176 -3.0521 0.5796 C.ar 1 UNK1 -0.0499 12 C8 2.4622 -2.3723 1.6997 C.3 1 UNK1 -0.0397 13 C9 2.3420 -3.2618 -0.6371 C.ar 1 UNK1 -0.0586 14 C10 1.6650 -3.8855 -1.6695 C.ar 1 UNK1 -0.0580 15 C11 0.3632 -4.3071 -1.4893 C.ar 1 UNK1 -0.0425 16 C12 -0.3729 -4.9869 -2.6150 C.3 1 UNK1 -0.0391 17 C13 -2.0963 -5.9164 0.2191 C.2 1 UNK1 0.2200 18 N -3.3884 -5.9889 0.3401 N.2 1 UNK1 -0.2357 19 C14 -3.9457 -4.6476 0.1459 C.3 1 UNK1 0.1238 20 C15 -4.6848 -4.1961 1.4039 C.3 1 UNK1 -0.0181 21 C16 -5.8637 -5.1357 1.6680 C.3 1 UNK1 -0.0240 22 C17 -6.8137 -5.1102 0.4689 C.3 1 UNK1 0.0585 23 C18 -6.0690 -5.5757 -0.7839 C.3 1 UNK1 -0.0240 24 C19 -4.8904 -4.6374 -1.0542 C.3 1 UNK1 -0.0181 25 O3 -7.9179 -5.9826 0.7177 O.3 1 UNK1 -0.3798 26 C20 -9.1320 -5.5795 0.0809 C.3 1 UNK1 0.0368 27 O4 -1.2542 -6.9682 0.3419 O.2 1 UNK1 -0.4921 28 H -3.8803 2.5793 2.1081 H 1 UNK1 0.0262 29 H1 -4.4677 2.0771 0.5410 H 1 UNK1 0.0262 30 H2 -2.7565 2.3226 0.7950 H 1 UNK1 0.0262 31 H3 -4.4283 0.1814 2.1078 H 1 UNK1 0.0696 32 H4 -2.7171 0.4269 2.3618 H 1 UNK1 0.0696 33 H5 -0.0500 -3.3075 1.6777 H 1 UNK1 0.0626 34 H6 1.8261 -2.2970 2.5568 H 1 UNK1 0.0278 35 H7 2.7583 -1.3924 1.3881 H 1 UNK1 0.0278 36 H8 3.3309 -2.9448 1.9495 H 1 UNK1 0.0278 37 H9 3.3166 -2.9517 -0.7749 H 1 UNK1 0.0620 38 H10 2.1342 -4.0359 -2.5763 H 1 UNK1 0.0620 39 H11 -1.3613 -5.2404 -2.2930 H 1 UNK1 0.0278 40 H12 0.1498 -5.8770 -2.8967 H 1 UNK1 0.0278 41 H13 -0.4298 -4.3259 -3.4545 H 1 UNK1 0.0278 42 H14 -5.0475 -3.1989 1.2659 H 1 UNK1 0.0294 43 H15 -4.0157 -4.2201 2.2386 H 1 UNK1 0.0294 44 H16 -6.3867 -4.8144 2.5444 H 1 UNK1 0.0291 45 H17 -5.5007 -6.1315 1.8147 H 1 UNK1 0.0291 46 H18 -7.1723 -4.1131 0.3201 H 1 UNK1 0.0596 47 H19 -6.7354 -5.5617 -1.6209 H 1 UNK1 0.0291 48 H20 -5.7058 -6.5710 -0.6341 H 1 UNK1 0.0291 49 H21 -4.3640 -4.9677 -1.9252 H 1 UNK1 0.0294 50 H22 -5.2546 -3.6439 -1.2129 H 1 UNK1 0.0294 51 H23 -9.9067 -6.2797 0.3143 H 1 UNK1 0.0524 52 H24 -8.9860 -5.5492 -0.9787 H 1 UNK1 0.0524 53 H25 -9.4124 -4.6078 0.4302 H 1 UNK1 0.0524 54 H26 -0.3309 -6.8433 0.2420 H 1 UNK1 0.2937 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 19 1 8 7 8 2 9 8 9 1 10 8 17 1 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 11 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 1 19 17 18 2 20 17 27 1 21 18 19 1 22 19 24 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 22 25 1 28 23 24 1 29 25 26 1 30 1 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 2 32 1 35 10 33 1 36 12 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 27 54 1 @MOLECULE FDBD02316 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9741 0.4126 -2.7922 C.3 1 UNK1 -0.0397 2 C1 -0.7116 -0.9230 -2.1454 C.ar 1 UNK1 -0.0499 3 C2 -0.5731 -2.0534 -2.9306 C.ar 1 UNK1 -0.0553 4 C3 -0.3322 -3.2791 -2.3439 C.ar 1 UNK1 -0.0421 5 C4 -0.1811 -4.5096 -3.2007 C.3 1 UNK1 -0.0391 6 C5 -0.2284 -3.3766 -0.9574 C.ar 1 UNK1 -0.0068 7 C6 -0.3688 -2.2342 -0.1712 C.ar 1 UNK1 -0.0421 8 C7 -0.2574 -2.3315 1.3285 C.3 1 UNK1 -0.0391 9 C8 -0.6043 -1.0130 -0.7692 C.ar 1 UNK1 -0.0553 10 C9 0.0300 -4.6910 -0.3209 C.2 1 UNK1 0.0463 11 C10 1.2549 -5.1919 -0.0168 C.2 1 UNK1 0.1616 12 C11 1.0167 -6.5406 0.6094 C.3 1 UNK1 0.1659 13 C12 1.7122 -7.6439 -0.2048 C.3 1 UNK1 -0.0057 14 C13 3.0463 -7.8830 0.5475 C.3 1 UNK1 -0.0489 15 C14 2.6337 -7.7361 2.0337 C.3 1 UNK1 -0.0489 16 C15 1.5971 -6.5917 2.0280 C.3 1 UNK1 -0.0057 17 O -0.4175 -6.7443 0.6285 O.2 1 UNK1 -0.4976 18 C16 -0.9955 -5.6543 0.0862 C.2 1 UNK1 0.0295 19 O1 -2.1932 -5.4968 -0.0519 O.3 1 UNK1 -0.8003 20 O2 2.4475 -4.5997 -0.2330 O.3 1 UNK1 -0.4255 21 C17 3.1220 -4.9703 -1.3350 C.2 1 UNK1 0.3127 22 O3 2.6153 -5.7294 -2.1267 O.2 1 UNK1 -0.2504 23 C18 4.5103 -4.4391 -1.5831 C.3 1 UNK1 0.0502 24 C19 5.0487 -5.0121 -2.8955 C.3 1 UNK1 -0.0277 25 C20 4.1308 -4.5980 -4.0474 C.3 1 UNK1 -0.0596 26 C21 6.4581 -4.4727 -3.1474 C.3 1 UNK1 -0.0596 27 C22 5.0956 -6.5387 -2.8043 C.3 1 UNK1 -0.0596 28 H -1.0518 1.1659 -2.0362 H 1 UNK1 0.0278 29 H1 -1.8886 0.3672 -3.3458 H 1 UNK1 0.0278 30 H2 -0.1683 0.6530 -3.4538 H 1 UNK1 0.0278 31 H3 -0.6501 -1.9800 -3.9571 H 1 UNK1 0.0623 32 H4 -0.2907 -4.2425 -4.2310 H 1 UNK1 0.0278 33 H5 -0.9327 -5.2234 -2.9354 H 1 UNK1 0.0278 34 H6 0.7874 -4.9366 -3.0440 H 1 UNK1 0.0278 35 H7 -0.0753 -3.3483 1.6074 H 1 UNK1 0.0278 36 H8 -1.1697 -1.9967 1.7764 H 1 UNK1 0.0278 37 H9 0.5518 -1.7185 1.6666 H 1 UNK1 0.0278 38 H10 -0.7005 -0.1653 -0.1886 H 1 UNK1 0.0623 39 H11 1.8944 -7.3185 -1.2077 H 1 UNK1 0.0308 40 H12 1.1201 -8.5316 -0.2842 H 1 UNK1 0.0308 41 H13 3.7781 -7.1509 0.2765 H 1 UNK1 0.0267 42 H14 3.4950 -8.8283 0.3240 H 1 UNK1 0.0267 43 H15 3.4784 -7.4799 2.6385 H 1 UNK1 0.0267 44 H16 2.2398 -8.6437 2.4412 H 1 UNK1 0.0267 45 H17 0.8219 -6.7910 2.7381 H 1 UNK1 0.0308 46 H18 2.0474 -5.6590 2.2968 H 1 UNK1 0.0308 47 H19 5.1522 -4.7287 -0.7775 H 1 UNK1 0.0383 48 H20 4.4775 -3.3715 -1.6469 H 1 UNK1 0.0383 49 H21 4.0980 -3.5304 -4.1112 H 1 UNK1 0.0235 50 H22 3.1451 -4.9752 -3.8713 H 1 UNK1 0.0235 51 H23 4.5074 -4.9987 -4.9653 H 1 UNK1 0.0235 52 H24 6.4253 -3.4051 -3.2112 H 1 UNK1 0.0235 53 H25 6.8346 -4.8734 -4.0653 H 1 UNK1 0.0235 54 H26 7.1001 -4.7623 -2.3419 H 1 UNK1 0.0235 55 H27 4.1099 -6.9159 -2.6281 H 1 UNK1 0.0235 56 H28 5.7376 -6.8283 -1.9988 H 1 UNK1 0.0235 57 H29 5.4721 -6.9394 -3.7222 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 9 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 6 10 1 9 7 8 1 10 7 9 ar 11 10 18 2 12 10 11 0 13 11 12 1 14 11 20 2 15 12 16 1 16 12 13 1 17 12 17 1 18 13 14 1 19 14 15 1 20 15 16 1 21 17 18 1 22 18 19 0 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 24 27 1 30 1 28 1 31 1 29 1 32 1 30 1 33 3 31 1 34 5 32 1 35 5 33 1 36 5 34 1 37 8 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 16 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 27 57 1 @MOLECULE FDBD02317 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0486 1.3540 0.1480 C.ar 1 UNK1 -0.0617 2 C1 1.1280 2.0747 0.0457 C.ar 1 UNK1 -0.0610 3 C2 2.3383 1.4172 -0.0346 C.ar 1 UNK1 -0.0483 4 C3 2.3740 0.0225 -0.0121 C.ar 1 UNK1 0.0467 5 C4 1.1838 -0.6984 0.0917 C.ar 1 UNK1 -0.0483 6 C5 -0.0200 -0.0290 0.1708 C.ar 1 UNK1 -0.0610 7 C6 3.6682 -0.6889 -0.0983 C.ar 1 UNK1 0.2209 8 C7 4.8338 -0.0292 -0.1939 C.ar 1 UNK1 0.0536 9 S 6.0811 -1.2856 -0.2692 S.2 1 UNK1 -0.0209 10 C8 4.9758 -2.6016 -0.1690 C.ar 1 UNK1 0.2671 11 C9 5.2914 -3.9743 -0.1731 C.2 1 UNK1 0.1770 12 C10 6.6569 -4.3947 -0.2688 C.1 1 UNK1 0.1103 13 N 7.7402 -4.7282 -0.3447 N.1 1 UNK1 -0.1905 14 C11 4.2609 -4.9362 -0.0829 C.2 1 UNK1 0.2117 15 O 3.1094 -4.5805 0.1001 O.2 1 UNK1 -0.2856 16 C12 4.5791 -6.3750 -0.2106 C.ar 1 UNK1 0.0415 17 C13 4.6054 -7.1905 0.9220 C.ar 1 UNK1 -0.0495 18 C14 4.9028 -8.5313 0.7963 C.ar 1 UNK1 -0.0610 19 C15 5.1755 -9.0696 -0.4494 C.ar 1 UNK1 -0.0603 20 C16 5.1515 -8.2685 -1.5763 C.ar 1 UNK1 -0.0427 21 C17 4.8490 -6.9251 -1.4657 C.ar 1 UNK1 0.0518 22 Cl 4.8192 -5.9203 -2.8810 Cl 1 UNK1 -0.0828 23 N1 3.7431 -2.0510 -0.0793 N.ar 1 UNK1 -0.1969 24 H -0.9515 1.8502 0.2076 H 1 UNK1 0.0618 25 H1 1.1003 3.1062 0.0294 H 1 UNK1 0.0618 26 H2 3.2153 1.9558 -0.1111 H 1 UNK1 0.0626 27 H3 1.2039 -1.7301 0.1093 H 1 UNK1 0.0626 28 H4 -0.9010 -0.5610 0.2471 H 1 UNK1 0.0618 29 H5 4.9736 0.9930 -0.2183 H 1 UNK1 0.0762 30 H6 4.4027 -6.7909 1.8516 H 1 UNK1 0.0625 31 H7 4.9221 -9.1348 1.6332 H 1 UNK1 0.0618 32 H8 5.3978 -10.0735 -0.5376 H 1 UNK1 0.0618 33 H9 5.3600 -8.6750 -2.5017 H 1 UNK1 0.0632 34 H10 2.9355 -2.6089 -0.0036 H 1 UNK1 0.4541 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 23 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 2 13 10 23 ar 14 11 12 1 15 11 14 1 16 12 13 3 17 14 15 2 18 14 16 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 1 26 1 24 1 27 2 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 8 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 23 34 1 @MOLECULE FDBD02318 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1785 1.7045 -0.3347 C.3 1 UNK1 -0.0586 2 C1 0.0939 0.1778 -0.3905 C.3 1 UNK1 -0.0193 3 C2 0.7628 -0.4157 0.8510 C.3 1 UNK1 -0.0586 4 C3 -1.3523 -0.2439 -0.4319 C.ar 1 UNK1 -0.0116 5 C4 -2.2029 0.1038 0.5967 C.ar 1 UNK1 -0.0137 6 C5 -3.5351 -0.2841 0.5595 C.ar 1 UNK1 0.1291 7 C6 -4.0174 -1.0226 -0.5123 C.ar 1 UNK1 -0.0137 8 C7 -3.1736 -1.3745 -1.5451 C.ar 1 UNK1 -0.0116 9 C8 -3.6982 -2.1768 -2.7080 C.3 1 UNK1 -0.0193 10 C9 -4.2395 -3.5152 -2.2014 C.3 1 UNK1 -0.0586 11 C10 -4.8218 -1.4004 -3.3977 C.3 1 UNK1 -0.0586 12 C11 -1.8344 -0.9820 -1.5143 C.ar 1 UNK1 0.1205 13 N -0.9924 -1.3296 -2.5387 N.2 1 UNK1 -0.0378 14 C12 -0.8580 -0.5358 -3.5763 C.2 1 UNK1 0.3899 15 N1 -0.0140 -0.8843 -4.6032 N.pl3 1 UNK1 -0.1720 16 C13 0.8277 -2.0777 -4.4867 C.3 1 UNK1 0.0636 17 C14 -0.0598 -3.3205 -4.3935 C.3 1 UNK1 -0.0408 18 C15 1.7307 -2.1870 -5.7169 C.3 1 UNK1 -0.0408 19 C16 1.6911 -1.9720 -3.2280 C.3 1 UNK1 -0.0408 20 S -1.7598 0.9760 -3.6516 S.3 1 UNK1 0.1116 21 O -4.3700 0.0600 1.5761 O.3 1 UNK1 -0.4560 22 C17 -4.8501 -0.9321 2.3708 C.ar 1 UNK1 0.1284 23 C18 -4.3843 -2.2304 2.2198 C.ar 1 UNK1 -0.0193 24 C19 -4.8736 -3.2370 3.0294 C.ar 1 UNK1 -0.0583 25 C20 -5.8267 -2.9518 3.9897 C.ar 1 UNK1 -0.0615 26 C21 -6.2925 -1.6589 4.1423 C.ar 1 UNK1 -0.0583 27 C22 -5.8027 -0.6476 3.3389 C.ar 1 UNK1 -0.0193 28 H 1.2053 2.0040 -0.3053 H 1 UNK1 0.0235 29 H1 -0.3213 2.0576 0.5431 H 1 UNK1 0.0235 30 H2 -0.2894 2.1196 -1.2028 H 1 UNK1 0.0235 31 H3 0.5937 -0.1753 -1.2682 H 1 UNK1 0.0344 32 H4 0.2630 -0.0625 1.7287 H 1 UNK1 0.0235 33 H5 1.7896 -0.1163 0.8805 H 1 UNK1 0.0235 34 H6 0.7036 -1.4834 0.8121 H 1 UNK1 0.0235 35 H7 -1.8483 0.6532 1.3951 H 1 UNK1 0.0658 36 H8 -5.0086 -1.3088 -0.5365 H 1 UNK1 0.0658 37 H9 -2.9063 -2.3534 -3.4056 H 1 UNK1 0.0344 38 H10 -5.0314 -3.3386 -1.5038 H 1 UNK1 0.0235 39 H11 -3.4537 -4.0582 -1.7191 H 1 UNK1 0.0235 40 H12 -4.6120 -4.0848 -3.0271 H 1 UNK1 0.0235 41 H13 -5.6137 -1.2238 -2.7001 H 1 UNK1 0.0235 42 H14 -5.1943 -1.9700 -4.2234 H 1 UNK1 0.0235 43 H15 -4.4432 -0.4644 -3.7520 H 1 UNK1 0.0235 44 H16 0.0250 -0.3320 -5.4172 H 1 UNK1 0.1977 45 H17 -0.6636 -3.3944 -5.2738 H 1 UNK1 0.0251 46 H18 -0.6914 -3.2441 -3.5332 H 1 UNK1 0.0251 47 H19 0.5549 -4.1922 -4.3084 H 1 UNK1 0.0251 48 H20 1.1269 -2.2609 -6.5971 H 1 UNK1 0.0251 49 H21 2.3454 -3.0587 -5.6318 H 1 UNK1 0.0251 50 H22 2.3514 -1.3179 -5.7821 H 1 UNK1 0.0251 51 H23 1.0595 -1.8956 -2.3677 H 1 UNK1 0.0251 52 H24 2.3118 -1.1029 -3.2932 H 1 UNK1 0.0251 53 H25 2.3058 -2.8437 -3.1429 H 1 UNK1 0.0251 54 H26 -2.5223 1.1052 -2.5329 H 1 UNK1 0.1622 55 H27 -3.6729 -2.4438 1.5033 H 1 UNK1 0.0654 56 H28 -4.5275 -4.2028 2.9174 H 1 UNK1 0.0619 57 H29 -6.1910 -3.7052 4.5936 H 1 UNK1 0.0618 58 H30 -7.0068 -1.4493 4.8571 H 1 UNK1 0.0619 59 H31 -6.1449 0.3186 3.4585 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 12 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 21 1 9 7 8 ar 10 8 9 1 11 8 12 ar 12 9 10 1 13 9 11 1 14 12 13 1 15 13 14 2 16 14 15 1 17 14 20 1 18 15 16 1 19 16 17 1 20 16 18 1 21 16 19 1 22 21 22 1 23 22 27 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 1 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 3 32 1 34 3 33 1 35 3 34 1 36 5 35 1 37 7 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 11 43 1 45 15 44 1 46 17 45 1 47 17 46 1 48 17 47 1 49 18 48 1 50 18 49 1 51 18 50 1 52 19 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 23 55 1 57 24 56 1 58 25 57 1 59 26 58 1 60 27 59 1 @MOLECULE FDBD02319 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1396 1.1129 0.8284 C.ar 1 UNK1 -0.0390 2 C1 1.3274 1.8176 0.8360 C.ar 1 UNK1 -0.0411 3 C2 2.3807 1.4091 0.0369 C.ar 1 UNK1 0.0527 4 C3 2.2471 0.2940 -0.7715 C.ar 1 UNK1 0.0748 5 C4 1.0613 -0.4140 -0.7831 C.ar 1 UNK1 -0.0274 6 C5 0.0029 -0.0064 0.0181 C.ar 1 UNK1 0.0354 7 N -1.1999 -0.7225 0.0086 N.am 1 UNK1 -0.2692 8 C6 -2.3731 -0.0709 0.1335 C.2 1 UNK1 0.3081 9 O -2.3841 1.1278 0.3370 O.2 1 UNK1 -0.2522 10 N1 -3.5340 -0.7481 0.0328 N.am 1 UNK1 -0.2692 11 C7 -4.7494 -0.0909 0.2579 C.ar 1 UNK1 0.0354 12 C8 -4.9082 1.2315 -0.1347 C.ar 1 UNK1 -0.0390 13 C9 -6.1082 1.8776 0.0886 C.ar 1 UNK1 -0.0411 14 C10 -7.1519 1.2083 0.7030 C.ar 1 UNK1 0.0527 15 C11 -6.9961 -0.1095 1.0957 C.ar 1 UNK1 0.0748 16 C12 -5.8002 -0.7621 0.8692 C.ar 1 UNK1 -0.0274 17 C13 -8.1347 -0.8352 1.7651 C.3 1 UNK1 0.4188 18 F -7.7410 -2.1434 2.0664 F 1 UNK1 -0.1658 19 F1 -8.4826 -0.1693 2.9453 F 1 UNK1 -0.1658 20 F2 -9.2376 -0.8666 0.9049 F 1 UNK1 -0.1658 21 Cl -8.6591 2.0232 0.9822 Cl 1 UNK1 -0.0830 22 C14 3.3964 -0.1480 -1.6404 C.3 1 UNK1 0.4188 23 F3 3.0249 -1.2887 -2.3602 F 1 UNK1 -0.1658 24 F4 3.7288 0.8780 -2.5314 F 1 UNK1 -0.1658 25 F5 4.5022 -0.4437 -0.8361 F 1 UNK1 -0.1658 26 Cl1 3.8722 2.2975 0.0483 Cl 1 UNK1 -0.0830 27 H -0.6807 1.4295 1.4556 H 1 UNK1 0.0636 28 H1 1.4340 2.6885 1.4658 H 1 UNK1 0.0633 29 H2 0.9573 -1.2838 -1.4147 H 1 UNK1 0.0642 30 H3 -1.1890 -1.6877 -0.0878 H 1 UNK1 0.1564 31 H4 -3.5274 -1.6908 -0.1956 H 1 UNK1 0.1564 32 H5 -4.0938 1.7545 -0.6140 H 1 UNK1 0.0636 33 H6 -6.2321 2.9063 -0.2163 H 1 UNK1 0.0633 34 H7 -5.6791 -1.7905 1.1758 H 1 UNK1 0.0642 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 am 14 7 30 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 31 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 32 1 23 13 14 ar 24 13 33 1 25 14 15 ar 26 14 21 1 27 15 16 ar 28 15 17 1 29 16 34 1 30 17 18 1 31 17 19 1 32 17 20 1 33 22 23 1 34 22 24 1 35 22 25 1 @MOLECULE FDBD02320 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0255 1.5130 0.0873 C.ar 1 UNK1 -0.0398 2 C1 1.2579 2.1359 0.0153 C.ar 1 UNK1 -0.0161 3 C2 2.4155 1.3774 -0.0438 C.ar 1 UNK1 0.1497 4 C3 2.3349 -0.0137 -0.0306 C.ar 1 UNK1 0.0788 5 C4 1.0959 -0.6322 0.0417 C.ar 1 UNK1 -0.0185 6 C5 -0.0558 0.1320 0.1004 C.ar 1 UNK1 0.0430 7 Cl -1.6062 -0.6436 0.1914 Cl 1 UNK1 -0.0835 8 N 3.5029 -0.7856 -0.0906 N.am 1 UNK1 -0.2661 9 C6 3.4577 -2.0390 -0.5839 C.2 1 UNK1 0.3082 10 O 2.3922 -2.5262 -0.9095 O.2 1 UNK1 -0.2521 11 N1 4.5934 -2.7526 -0.7161 N.am 1 UNK1 -0.2692 12 C7 4.5629 -4.0088 -1.3330 C.ar 1 UNK1 0.0362 13 C8 5.4031 -5.0219 -0.8896 C.ar 1 UNK1 -0.0390 14 C9 5.3716 -6.2606 -1.4994 C.ar 1 UNK1 -0.0402 15 C10 4.5042 -6.4933 -2.5521 C.ar 1 UNK1 0.0594 16 C11 3.6652 -5.4853 -2.9966 C.ar 1 UNK1 0.0610 17 C12 3.6888 -4.2456 -2.3851 C.ar 1 UNK1 -0.0207 18 Cl1 2.5782 -5.7806 -4.3175 Cl 1 UNK1 -0.0820 19 Cl2 4.4680 -8.0512 -3.3171 Cl 1 UNK1 -0.0820 20 O1 3.6279 1.9890 -0.1150 O.3 1 UNK1 -0.4522 21 C13 4.2214 2.0891 -1.3334 C.ar 1 UNK1 0.1558 22 C14 3.6406 1.4872 -2.4408 C.ar 1 UNK1 -0.0160 23 C15 4.2451 1.5906 -3.6782 C.ar 1 UNK1 -0.0398 24 C16 5.4292 2.2938 -3.8144 C.ar 1 UNK1 0.0431 25 C17 6.0099 2.8946 -2.7117 C.ar 1 UNK1 -0.0124 26 C18 5.4057 2.7980 -1.4730 C.ar 1 UNK1 0.1602 27 S 6.1455 3.5639 -0.0692 S.O2 1 UNK1 0.1132 28 O2 5.7318 4.9233 -0.0892 O.2 1 UNK1 -0.1420 29 O3 5.9109 2.6963 1.0314 O.2 1 UNK1 -0.1420 30 O4 7.6499 3.5691 -0.2993 O.3 1 UNK1 -0.2497 31 Cl3 6.1873 2.4217 -5.3709 Cl 1 UNK1 -0.0835 32 H -0.8757 2.1060 0.1378 H 1 UNK1 0.0633 33 H1 1.3179 3.2142 0.0048 H 1 UNK1 0.0655 34 H2 1.0301 -1.7102 0.0518 H 1 UNK1 0.0652 35 H3 4.3440 -0.4178 0.2228 H 1 UNK1 0.1565 36 H4 5.4319 -2.3956 -0.3839 H 1 UNK1 0.1564 37 H5 6.0810 -4.8410 -0.0685 H 1 UNK1 0.0636 38 H6 6.0250 -7.0484 -1.1546 H 1 UNK1 0.0633 39 H7 3.0343 -3.4595 -2.7315 H 1 UNK1 0.0651 40 H8 2.7167 0.9380 -2.3349 H 1 UNK1 0.0655 41 H9 3.7936 1.1220 -4.5402 H 1 UNK1 0.0633 42 H10 6.9340 3.4430 -2.8201 H 1 UNK1 0.0653 43 H11 8.1564 3.9715 0.4195 H 1 UNK1 0.2449 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 8 9 am 14 8 35 1 15 9 10 2 16 9 11 am 17 11 12 1 18 11 36 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 37 1 23 14 15 ar 24 14 38 1 25 15 16 ar 26 15 19 1 27 16 17 ar 28 16 18 1 29 17 39 1 30 20 21 1 31 21 26 ar 32 21 22 ar 33 22 23 ar 34 22 40 1 35 23 24 ar 36 23 41 1 37 24 25 ar 38 24 31 1 39 25 26 ar 40 25 42 1 41 26 27 1 42 27 28 2 43 27 29 2 44 27 30 1 45 30 43 1 @MOLECULE FDBD02321 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0211 1.5235 0.0171 C.3 1 UNK1 -0.0270 2 C1 0.0018 0.0166 -0.0044 C.ar 1 UNK1 0.0920 3 C2 -0.0743 -0.5807 -1.2581 C.ar 1 UNK1 -0.0406 4 C3 -0.0854 -1.9650 -1.3534 C.ar 1 UNK1 0.0034 5 C4 -0.0812 -2.7012 -0.2077 C.ar 1 UNK1 0.1870 6 N -0.0815 -2.1106 0.9878 N.ar 1 UNK1 -0.0681 7 C5 0.1250 -0.7852 1.1222 C.ar 1 UNK1 0.4526 8 N1 0.4691 -0.3131 2.3665 N.2 1 UNK1 -0.1209 9 C6 1.3347 0.8393 2.6109 C.3 1 UNK1 0.1819 10 C7 2.7487 0.3674 2.8323 C.ar 1 UNK1 0.0747 11 C8 3.6490 0.1099 1.8798 C.ar 1 UNK1 0.0457 12 N2 4.8217 -0.2918 2.3297 N.ar 1 UNK1 -0.2356 13 C9 4.9588 -0.3870 3.6102 C.ar 1 UNK1 0.1675 14 Cl 6.4088 -0.8932 4.4195 Cl 1 UNK1 -0.0543 15 S 3.5079 0.0656 4.3933 S.2 1 UNK1 -0.0545 16 C10 0.0236 -0.9658 3.4725 C.2 1 UNK1 0.1294 17 O -0.0237 -0.4008 4.5462 O.3 1 UNK1 -0.7759 18 C11 -0.3327 -2.3310 3.3438 C.2 1 UNK1 0.1479 19 C12 -0.7042 -3.1382 4.5289 C.ar 1 UNK1 -0.0006 20 C13 -1.9976 -3.6448 4.6531 C.ar 1 UNK1 -0.0351 21 C14 -2.3384 -4.3972 5.7599 C.ar 1 UNK1 0.0429 22 C15 -1.3990 -4.6484 6.7453 C.ar 1 UNK1 -0.0250 23 C16 -0.1137 -4.1479 6.6272 C.ar 1 UNK1 0.0429 24 C17 0.2397 -3.3992 5.5218 C.ar 1 UNK1 -0.0351 25 Cl1 1.0580 -4.4678 7.8676 Cl 1 UNK1 -0.0835 26 Cl2 -3.9480 -5.0286 5.9162 Cl 1 UNK1 -0.0835 27 C18 -0.3392 -2.8862 2.0767 C.2 1 UNK1 0.4373 28 O1 -0.6052 -4.2034 1.9270 O.2 1 UNK1 -0.2124 29 H 0.0425 1.8668 1.0285 H 1 UNK1 0.0282 30 H1 -0.9325 1.8727 -0.4214 H 1 UNK1 0.0282 31 H2 0.8105 1.9008 -0.5406 H 1 UNK1 0.0282 32 H3 -0.1221 0.0003 -2.1097 H 1 UNK1 0.0626 33 H4 -0.0966 -2.4281 -2.2756 H 1 UNK1 0.0677 34 H5 -0.0777 -3.7316 -0.2656 H 1 UNK1 0.1384 35 H6 0.9937 1.3638 3.4789 H 1 UNK1 0.1086 36 H7 1.3053 1.4933 1.7646 H 1 UNK1 0.1086 37 H8 3.4437 0.2166 0.8741 H 1 UNK1 0.0840 38 H9 -2.6987 -3.4578 3.9193 H 1 UNK1 0.0638 39 H10 -1.6578 -5.2108 7.5709 H 1 UNK1 0.0647 40 H11 1.2004 -3.0336 5.4307 H 1 UNK1 0.0638 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 27 am 8 6 7 ar 9 7 8 2 10 8 9 1 11 8 16 1 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 18 13 15 ar 19 16 17 0 20 16 18 2 21 18 19 1 22 18 27 1 23 19 24 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 21 26 1 28 22 23 ar 29 23 24 ar 30 23 25 1 31 27 28 2 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 9 35 1 39 9 36 1 40 11 37 1 41 20 38 1 42 22 39 1 43 24 40 1 @MOLECULE FDBD02322 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0132 1.3664 -0.2886 C.ar 1 UNK1 -0.0435 2 C1 1.2006 2.0502 -0.2916 C.ar 1 UNK1 0.0032 3 C2 2.3661 1.3507 -0.2058 C.ar 1 UNK1 0.1869 4 N 2.3710 0.0171 -0.1185 N.ar 1 UNK1 -0.0684 5 C3 1.2284 -0.6750 -0.1120 C.ar 1 UNK1 0.4496 6 C4 0.0045 -0.0104 -0.1980 C.ar 1 UNK1 0.0813 7 N1 1.2317 -2.0525 -0.0205 N.2 1 UNK1 -0.1216 8 C5 -0.0377 -2.7837 -0.0150 C.3 1 UNK1 0.1772 9 C6 -0.4250 -3.1285 -1.4300 C.ar 1 UNK1 0.0528 10 C7 -1.1954 -2.2597 -2.1867 C.ar 1 UNK1 0.0399 11 N2 -1.5160 -2.5962 -3.4257 N.ar 1 UNK1 -0.2432 12 C8 -1.1122 -3.7402 -3.9406 C.ar 1 UNK1 0.1159 13 N3 -0.3786 -4.5907 -3.2510 N.ar 1 UNK1 -0.2432 14 C9 -0.0145 -4.3194 -2.0080 C.ar 1 UNK1 0.0399 15 C10 2.3938 -2.7297 0.0633 C.2 1 UNK1 0.1293 16 O 2.3973 -3.9458 0.1434 O.3 1 UNK1 -0.7759 17 C11 3.6135 -2.0042 0.0565 C.2 1 UNK1 0.1478 18 C12 4.9116 -2.7118 0.1465 C.ar 1 UNK1 -0.0028 19 C13 5.8092 -2.6666 -0.9202 C.ar 1 UNK1 -0.0535 20 C14 7.0170 -3.3274 -0.8303 C.ar 1 UNK1 -0.0606 21 C15 7.3384 -4.0343 0.3150 C.ar 1 UNK1 -0.0501 22 C16 6.4525 -4.0828 1.3761 C.ar 1 UNK1 0.0554 23 C17 5.2437 -3.4212 1.3003 C.ar 1 UNK1 -0.0419 24 C18 6.8101 -4.8554 2.6196 C.3 1 UNK1 0.4174 25 F 8.0759 -5.4304 2.4634 F 1 UNK1 -0.1659 26 F1 6.8235 -3.9899 3.7187 F 1 UNK1 -0.1659 27 F2 5.8630 -5.8631 2.8311 F 1 UNK1 -0.1659 28 C19 3.5691 -0.6240 -0.0353 C.2 1 UNK1 0.4373 29 O1 4.7176 0.0888 -0.0442 O.2 1 UNK1 -0.2124 30 H -0.9067 1.8788 -0.3528 H 1 UNK1 0.0624 31 H1 1.2165 3.0799 -0.3584 H 1 UNK1 0.0677 32 H2 3.2633 1.8606 -0.2082 H 1 UNK1 0.1384 33 H3 -0.8791 -0.5435 -0.1939 H 1 UNK1 0.0751 34 H4 -0.7989 -2.1735 0.4245 H 1 UNK1 0.1081 35 H5 0.0713 -3.6832 0.5542 H 1 UNK1 0.1081 36 H6 -1.5147 -1.3624 -1.7892 H 1 UNK1 0.0835 37 H7 -1.3775 -3.9763 -4.9096 H 1 UNK1 0.1047 38 H8 0.5672 -4.9856 -1.4762 H 1 UNK1 0.0835 39 H9 5.5704 -2.1399 -1.7750 H 1 UNK1 0.0624 40 H10 7.6820 -3.2944 -1.6188 H 1 UNK1 0.0618 41 H11 8.2428 -4.5274 0.3777 H 1 UNK1 0.0623 42 H12 4.5869 -3.4514 2.0958 H 1 UNK1 0.0629 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 28 am 6 4 5 ar 7 5 6 ar 8 5 7 2 9 7 8 1 10 7 15 1 11 8 9 1 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 0 19 15 17 2 20 17 18 1 21 17 28 1 22 18 23 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 22 24 1 29 24 25 1 30 24 26 1 31 24 27 1 32 28 29 2 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 14 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 23 42 1 @MOLECULE FDBD02323 83 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5854 1.3083 -0.8831 C.3 1 UNK1 -0.0588 2 C1 0.5292 -0.2033 -0.6993 C.3 1 UNK1 -0.0191 3 C2 -0.8905 -0.6842 -1.0358 C.3 1 UNK1 -0.0435 4 C3 -1.8882 -0.0771 -0.0537 C.3 1 UNK1 -0.0145 5 C4 -1.5849 -0.5529 1.3611 C.3 1 UNK1 0.1118 6 C5 -0.1549 -0.2162 1.7845 C.3 1 UNK1 0.0424 7 C6 -0.0640 1.2550 2.1878 C.3 1 UNK1 -0.0528 8 C7 0.1273 -1.0519 3.0586 C.3 1 UNK1 0.1015 9 O -0.8231 -0.6901 4.0951 O.3 1 UNK1 -0.4638 10 C8 -0.7141 -1.3277 5.2712 C.2 1 UNK1 0.3102 11 O1 0.1468 -2.1606 5.4295 O.2 1 UNK1 -0.2505 12 C9 -1.6656 -1.0047 6.3944 C.3 1 UNK1 0.0565 13 C10 -2.6756 -2.0814 6.7963 C.3 1 UNK1 -0.0394 14 C11 -1.4898 -1.7656 7.7100 C.3 1 UNK1 -0.0394 15 C12 0.8606 -0.6057 0.7367 C.3 1 UNK1 -0.0208 16 C13 2.2759 -0.1379 1.0743 C.3 1 UNK1 -0.0190 17 C14 3.2604 -0.9206 0.2000 C.3 1 UNK1 0.0952 18 C15 2.9772 -0.6995 -1.2887 C.3 1 UNK1 0.1394 19 C16 3.5124 0.6569 -1.7354 C.3 1 UNK1 -0.0221 20 C17 1.5103 -0.9318 -1.6131 C.3 1 UNK1 0.0372 21 C18 1.2177 -0.7593 -3.0939 C.3 1 UNK1 0.0975 22 C19 2.3094 -1.4142 -3.9080 C.3 1 UNK1 0.0980 23 C20 3.4815 -1.8445 -3.3215 C.2 1 UNK1 0.1427 24 C21 4.4620 -2.4360 -4.1468 C.3 1 UNK1 0.0769 25 C22 4.2273 -2.5651 -5.4789 C.3 1 UNK1 0.2758 26 C23 5.2651 -3.1777 -6.3326 C.ar 1 UNK1 0.0885 27 C24 5.0601 -3.3217 -7.7108 C.ar 1 UNK1 -0.0430 28 C25 6.0638 -3.9015 -8.4658 C.ar 1 UNK1 -0.0427 29 C26 7.2269 -4.3168 -7.8419 C.ar 1 UNK1 0.0276 30 N 7.3926 -4.1690 -6.5415 N.ar 1 UNK1 -0.2624 31 C27 6.4695 -3.6180 -5.7808 C.ar 1 UNK1 0.0434 32 O2 3.0821 -2.1544 -6.0424 O.3 1 UNK1 -0.5605 33 C28 2.1332 -1.5860 -5.2851 C.3 1 UNK1 0.1829 34 O3 1.0962 -1.2151 -5.8097 O.3 1 UNK1 -0.7555 35 O4 3.7197 -1.7203 -1.9996 O.2 1 UNK1 -0.4821 36 O5 1.1052 0.6004 -3.4982 O.3 1 UNK1 -0.3864 37 O6 4.5923 -0.4905 0.4944 O.3 1 UNK1 -0.3878 38 O7 -2.5153 0.0703 2.2905 O.3 1 UNK1 -0.4605 39 C29 -3.6623 -0.5829 2.5345 C.2 1 UNK1 0.3105 40 O8 -3.8833 -1.6393 1.9913 O.2 1 UNK1 -0.2505 41 C30 -4.6744 0.0014 3.4860 C.3 1 UNK1 0.0565 42 C31 -5.9964 0.4956 2.8952 C.3 1 UNK1 -0.0394 43 C32 -5.9617 -0.7911 3.7222 C.3 1 UNK1 -0.0394 44 H 1.5695 1.6593 -0.6522 H 1 UNK1 0.0235 45 H1 -0.1219 1.7737 -0.2289 H 1 UNK1 0.0235 46 H2 0.3481 1.5533 -1.8973 H 1 UNK1 0.0235 47 H3 -0.9295 -1.7513 -0.9677 H 1 UNK1 0.0272 48 H4 -1.1414 -0.3769 -2.0296 H 1 UNK1 0.0272 49 H5 -2.8788 -0.3784 -0.3238 H 1 UNK1 0.0301 50 H6 -1.8099 0.9894 -0.0890 H 1 UNK1 0.0301 51 H7 -1.6922 -1.6174 1.3758 H 1 UNK1 0.0740 52 H8 -0.8054 1.4680 2.9293 H 1 UNK1 0.0237 53 H9 -0.2310 1.8712 1.3291 H 1 UNK1 0.0237 54 H10 0.9080 1.4559 2.5874 H 1 UNK1 0.0237 55 H11 1.1214 -0.8546 3.4016 H 1 UNK1 0.0704 56 H12 0.0284 -2.0928 2.8316 H 1 UNK1 0.0704 57 H13 -1.7284 0.0274 6.1193 H 1 UNK1 0.0413 58 H14 -2.7088 -3.0091 6.2642 H 1 UNK1 0.0273 59 H15 -3.7380 -2.1140 6.9194 H 1 UNK1 0.0273 60 H16 -1.6511 -1.2663 8.6425 H 1 UNK1 0.0273 61 H17 -0.7024 -2.3388 8.1531 H 1 UNK1 0.0273 62 H18 0.8132 -1.6742 0.7694 H 1 UNK1 0.0314 63 H19 2.4820 -0.3241 2.1076 H 1 UNK1 0.0294 64 H20 2.3719 0.9117 0.8900 H 1 UNK1 0.0294 65 H21 3.1475 -1.9631 0.4131 H 1 UNK1 0.0633 66 H22 4.5458 0.7376 -1.4700 H 1 UNK1 0.0269 67 H23 2.9585 1.4352 -1.2533 H 1 UNK1 0.0269 68 H24 3.4083 0.7496 -2.7963 H 1 UNK1 0.0269 69 H25 1.3310 -1.9624 -1.3880 H 1 UNK1 0.0374 70 H26 0.2689 -1.2230 -3.2662 H 1 UNK1 0.0651 71 H27 5.3510 -2.7681 -3.7413 H 1 UNK1 0.0746 72 H28 4.1829 -3.0034 -8.1515 H 1 UNK1 0.0627 73 H29 5.9463 -4.0230 -9.4839 H 1 UNK1 0.0633 74 H30 7.9772 -4.7493 -8.4031 H 1 UNK1 0.0829 75 H31 6.6379 -3.5108 -4.7683 H 1 UNK1 0.0838 76 H32 2.9454 -2.2644 -6.9628 H 1 UNK1 0.5623 77 H33 1.9518 1.0515 -3.3546 H 1 UNK1 0.2103 78 H34 4.6780 0.4551 0.2961 H 1 UNK1 0.2099 79 H35 -3.9206 0.4263 4.1154 H 1 UNK1 0.0413 80 H36 -6.1612 0.4484 1.8390 H 1 UNK1 0.0273 81 H37 -6.5508 1.4096 2.9409 H 1 UNK1 0.0273 82 H38 -6.4052 -0.8135 4.6957 H 1 UNK1 0.0273 83 H39 -6.2675 -1.8035 3.5596 H 1 UNK1 0.0273 @BOND 1 1 2 1 2 2 15 1 3 2 20 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 38 1 9 6 7 1 10 6 8 1 11 6 15 1 12 8 9 1 13 9 10 1 14 10 11 2 15 10 12 1 16 12 14 1 17 12 13 1 18 13 14 1 19 15 16 1 20 16 17 1 21 17 18 1 22 17 37 1 23 18 35 1 24 18 19 1 25 18 20 1 26 20 21 1 27 21 22 1 28 21 36 1 29 22 33 1 30 22 23 1 31 23 24 1 32 23 35 2 33 24 25 1 34 25 26 1 35 25 32 1 36 26 31 ar 37 26 27 ar 38 27 28 ar 39 28 29 ar 40 29 30 ar 41 30 31 ar 42 32 33 1 43 33 34 0 44 38 39 1 45 39 40 2 46 39 41 1 47 41 43 1 48 41 42 1 49 42 43 1 50 1 44 1 51 1 45 1 52 1 46 1 53 3 47 1 54 3 48 1 55 4 49 1 56 4 50 1 57 5 51 1 58 7 52 1 59 7 53 1 60 7 54 1 61 8 55 1 62 8 56 1 63 12 57 1 64 13 58 1 65 13 59 1 66 14 60 1 67 14 61 1 68 15 62 1 69 16 63 1 70 16 64 1 71 17 65 1 72 19 66 1 73 19 67 1 74 19 68 1 75 20 69 1 76 21 70 1 77 24 71 1 78 27 72 1 79 28 73 1 80 29 74 1 81 31 75 1 82 32 76 1 83 36 77 1 84 37 78 1 85 41 79 1 86 42 80 1 87 42 81 1 88 43 82 1 89 43 83 1 @MOLECULE FDBD02324 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0310 1.2468 -0.6840 C.ar 1 UNK1 -0.0611 2 C1 1.1929 1.9880 -0.4858 C.ar 1 UNK1 -0.0611 3 C2 2.4105 1.3782 -0.4210 C.ar 1 UNK1 -0.0533 4 C3 2.4952 -0.0134 -0.5552 C.ar 1 UNK1 -0.0052 5 C4 1.3142 -0.7669 -0.7561 C.ar 1 UNK1 -0.0082 6 C5 0.0791 -0.1090 -0.8183 C.ar 1 UNK1 -0.0534 7 C6 1.4147 -2.2175 -0.8941 C.ar 1 UNK1 0.0073 8 C7 2.6600 -2.8274 -0.8260 C.ar 1 UNK1 -0.0515 9 C8 3.8143 -2.0909 -0.6296 C.ar 1 UNK1 -0.0484 10 C9 3.7774 -0.7100 -0.4921 C.ar 1 UNK1 0.0444 11 C10 5.0244 0.0486 -0.2847 C.2 1 UNK1 0.2451 12 O 5.0018 1.2644 -0.2731 O.2 1 UNK1 -0.2702 13 N 6.1895 -0.6054 -0.1079 N.am 1 UNK1 -0.3026 14 C11 7.4287 0.1483 0.0982 C.3 1 UNK1 0.0875 15 C12 8.5780 -0.8114 0.2687 C.2 1 UNK1 0.2005 16 N1 8.3688 -2.0838 0.2197 N.2 1 UNK1 -0.2445 17 C13 9.5017 -3.0126 0.2125 C.3 1 UNK1 0.1380 18 C14 9.4967 -3.8330 1.5040 C.3 1 UNK1 0.4090 19 F 8.3019 -4.5553 1.5931 F 1 UNK1 -0.1687 20 F1 10.5785 -4.7200 1.4972 F 1 UNK1 -0.1687 21 F2 9.6051 -2.9737 2.6027 F 1 UNK1 -0.1687 22 O1 9.8257 -0.3403 0.4726 O.2 1 UNK1 -0.4946 23 C15 0.2028 -3.0279 -1.1037 C.2 1 UNK1 0.0923 24 N2 -1.0050 -2.5762 -1.1893 N.2 1 UNK1 -0.0876 25 O2 -1.9596 -3.5979 -1.3992 O.2 1 UNK1 -0.3726 26 C16 -1.3423 -4.8514 -1.0428 C.3 1 UNK1 0.2625 27 C17 0.1583 -4.5358 -1.2627 C.3 1 UNK1 0.0489 28 C18 -1.6208 -5.1996 0.3967 C.ar 1 UNK1 0.0094 29 C19 -2.8090 -4.8079 0.9852 C.ar 1 UNK1 -0.0427 30 C20 -3.0651 -5.1269 2.3054 C.ar 1 UNK1 0.0566 31 C21 -2.1331 -5.8375 3.0384 C.ar 1 UNK1 -0.0317 32 C22 -0.9441 -6.2297 2.4502 C.ar 1 UNK1 0.0419 33 C23 -0.6909 -5.9153 1.1266 C.ar 1 UNK1 -0.0360 34 Cl 0.2268 -7.1221 3.3701 Cl 1 UNK1 -0.0835 35 C24 -4.3605 -4.6996 2.9461 C.3 1 UNK1 0.4175 36 F3 -5.3233 -5.6978 2.7621 F 1 UNK1 -0.1659 37 F4 -4.1581 -4.4935 4.3149 F 1 UNK1 -0.1659 38 F5 -4.8027 -3.5107 2.3559 F 1 UNK1 -0.1659 39 C25 -1.8041 -5.9736 -1.9747 C.3 1 UNK1 0.4366 40 F6 -1.4836 -5.6441 -3.2960 F 1 UNK1 -0.1661 41 F7 -1.1624 -7.1658 -1.6225 F 1 UNK1 -0.1661 42 F8 -3.1886 -6.1370 -1.8575 F 1 UNK1 -0.1661 43 H -0.8794 1.7306 -0.7299 H 1 UNK1 0.0618 44 H1 1.1315 3.0134 -0.3866 H 1 UNK1 0.0618 45 H2 3.2646 1.9385 -0.2740 H 1 UNK1 0.0624 46 H3 -0.7891 -0.6473 -0.9649 H 1 UNK1 0.0624 47 H4 2.7260 -3.8526 -0.9240 H 1 UNK1 0.0624 48 H5 4.7227 -2.5786 -0.5843 H 1 UNK1 0.0625 49 H6 6.2078 -1.5897 -0.1173 H 1 UNK1 0.1495 50 H7 7.3363 0.7535 0.9757 H 1 UNK1 0.0559 51 H8 7.6102 0.7750 -0.7499 H 1 UNK1 0.0559 52 H9 10.4155 -2.4601 0.1444 H 1 UNK1 0.0599 53 H10 9.4189 -3.6697 -0.6279 H 1 UNK1 0.0599 54 H11 9.9776 0.5836 0.5082 H 1 UNK1 0.2934 55 H12 0.7671 -5.0203 -0.5282 H 1 UNK1 0.0376 56 H13 0.5324 -4.8768 -2.2054 H 1 UNK1 0.0376 57 H14 -3.5050 -4.2771 0.4385 H 1 UNK1 0.0627 58 H15 -2.3243 -6.0754 4.0242 H 1 UNK1 0.0638 59 H16 0.1921 -6.2152 0.6847 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 7 23 1 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 2 15 11 13 am 16 13 14 1 17 14 15 1 18 15 16 2 19 15 22 1 20 16 17 1 21 17 18 1 22 18 19 1 23 18 20 1 24 18 21 1 25 23 27 1 26 23 24 2 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 26 39 1 32 28 33 ar 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 30 35 1 37 31 32 ar 38 32 33 ar 39 32 34 1 40 35 36 1 41 35 37 1 42 35 38 1 43 39 40 1 44 39 41 1 45 39 42 1 46 1 43 1 47 2 44 1 48 3 45 1 49 6 46 1 50 8 47 1 51 9 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 17 52 1 56 17 53 1 57 22 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 31 58 1 62 33 59 1 @MOLECULE FDBD02325 85 88 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1530 0.8281 -2.2893 C.3 1 UNK1 0.0122 2 C1 -0.0702 -0.1753 -1.1680 C.2 1 UNK1 0.2104 3 O -0.3671 0.1517 -0.0385 O.2 1 UNK1 -0.2761 4 N 0.3340 -1.4360 -1.4204 N.am 1 UNK1 -0.3053 5 C2 0.4145 -2.4115 -0.3303 C.3 1 UNK1 0.1023 6 H 0.7283 -1.9097 0.5850 H 1 UNK1 0.0575 7 C3 1.4301 -3.4999 -0.6914 C.3 1 UNK1 0.1065 8 H1 2.4208 -3.0561 -0.7895 H 1 UNK1 0.0640 9 C4 1.4486 -4.5543 0.4195 C.3 1 UNK1 0.1112 10 H2 1.7827 -4.0966 1.3506 H 1 UNK1 0.0646 11 C5 0.0362 -5.1155 0.6033 C.3 1 UNK1 0.1130 12 H3 -0.2815 -5.6086 -0.3154 H 1 UNK1 0.0647 13 C6 0.0342 -6.1264 1.7518 C.3 1 UNK1 0.0730 14 O1 -1.2549 -6.7355 1.8480 O.3 1 UNK1 -0.3924 15 O2 -0.8636 -4.0475 0.9066 O.3 1 UNK1 -0.3412 16 C7 -0.9583 -3.0543 -0.1165 C.3 1 UNK1 0.1808 17 H4 -1.2889 -3.5195 -1.0452 H 1 UNK1 0.0930 18 O3 -1.8996 -2.0535 0.2766 O.3 1 UNK1 -0.3408 19 C8 -3.2526 -2.5115 0.3158 C.3 1 UNK1 0.1177 20 H5 -3.3682 -3.3638 -0.3538 H 1 UNK1 0.0650 21 C9 -4.1878 -1.3829 -0.1263 C.3 1 UNK1 0.1133 22 H6 -4.0416 -0.5162 0.5183 H 1 UNK1 0.0647 23 C10 -3.8763 -1.0000 -1.5745 C.3 1 UNK1 0.0730 24 O4 -4.6633 0.1329 -1.9474 O.3 1 UNK1 -0.3924 25 O5 -5.5435 -1.8246 -0.0309 O.3 1 UNK1 -0.3412 26 C11 -5.9484 -2.1840 1.2916 C.3 1 UNK1 0.1807 27 H7 -5.8253 -1.3277 1.9548 H 1 UNK1 0.0930 28 C12 -5.0839 -3.3447 1.7907 C.3 1 UNK1 0.1023 29 H8 -5.2374 -4.2142 1.1516 H 1 UNK1 0.0575 30 C13 -3.6096 -2.9313 1.7451 C.3 1 UNK1 0.1069 31 H9 -2.9855 -3.7727 2.0462 H 1 UNK1 0.0640 32 O6 -3.3933 -1.8334 2.6338 O.3 1 UNK1 -0.3871 33 N1 -5.4581 -3.6771 3.1676 N.am 1 UNK1 -0.3053 34 C14 -6.4883 -4.5137 3.4027 C.2 1 UNK1 0.2104 35 O7 -7.1055 -4.9915 2.4744 O.2 1 UNK1 -0.2761 36 C15 -6.8732 -4.8556 4.8190 C.3 1 UNK1 0.0122 37 O8 -7.3205 -2.5828 1.2781 O.3 1 UNK1 -0.3430 38 C16 -8.2274 -1.5338 0.9330 C.3 1 UNK1 0.0980 39 H10 -7.8165 -0.5723 1.2409 H 1 UNK1 0.0628 40 C17 -9.5811 -1.7670 1.6185 C.3 1 UNK1 0.0502 41 H11 -9.6651 -2.8057 1.9380 H 1 UNK1 0.0386 42 C18 -9.7285 -0.8338 2.8220 C.3 1 UNK1 0.0529 43 O9 -10.9383 -1.1411 3.5177 O.3 1 UNK1 -0.3945 44 C19 -10.6589 -1.4486 0.5654 C.3 1 UNK1 0.1351 45 H12 -11.0578 -0.4371 0.6419 H 1 UNK1 0.0761 46 C20 -9.9794 -1.7567 -0.7989 C.3 1 UNK1 0.1212 47 H13 -10.3818 -1.1556 -1.6143 H 1 UNK1 0.0610 48 C21 -8.4750 -1.5348 -0.5816 C.3 1 UNK1 0.1076 49 H14 -7.9107 -2.3425 -1.0479 H 1 UNK1 0.0642 50 O10 -8.0831 -0.2814 -1.1451 O.3 1 UNK1 -0.3870 51 N2 -10.2640 -3.1929 -0.9625 N.2 1 UNK1 -0.2270 52 C22 -11.2098 -3.5194 -0.1355 C.2 1 UNK1 0.2807 53 N3 -11.7082 -4.7950 -0.0318 N.pl3 1 UNK1 -0.2918 54 C23 -11.1710 -5.8625 -0.8792 C.3 1 UNK1 0.0044 55 C24 -12.7769 -5.0882 0.9264 C.3 1 UNK1 0.0044 56 O11 -11.6700 -2.4783 0.6279 O.2 1 UNK1 -0.4596 57 O12 2.3407 -5.6112 0.0599 O.3 1 UNK1 -0.3865 58 O13 1.0559 -4.1117 -1.9274 O.3 1 UNK1 -0.3871 59 H15 0.8009 1.3470 -2.3838 H 1 UNK1 0.0322 60 H16 -0.3801 0.3124 -3.2223 H 1 UNK1 0.0322 61 H17 -0.9399 1.5507 -2.0728 H 1 UNK1 0.0322 62 H18 0.5715 -1.6975 -2.3238 H 1 UNK1 0.1492 63 H19 0.7852 -6.8933 1.5621 H 1 UNK1 0.0584 64 H20 0.2651 -5.6150 2.6863 H 1 UNK1 0.0584 65 H21 -1.3291 -7.3891 2.5568 H 1 UNK1 0.2095 66 H22 -2.8185 -0.7535 -1.6657 H 1 UNK1 0.0584 67 H23 -4.1120 -1.8380 -2.2306 H 1 UNK1 0.0584 68 H24 -4.5172 0.4316 -2.8555 H 1 UNK1 0.2095 69 H25 -3.6062 -2.0269 3.5571 H 1 UNK1 0.2100 70 H26 -4.9645 -3.2950 3.9100 H 1 UNK1 0.1492 71 H27 -6.2105 -4.3360 5.5111 H 1 UNK1 0.0322 72 H28 -7.9026 -4.5466 5.0004 H 1 UNK1 0.0322 73 H29 -6.7848 -5.9315 4.9699 H 1 UNK1 0.0322 74 H30 -8.8796 -0.9685 3.4923 H 1 UNK1 0.0562 75 H31 -9.7596 0.2002 2.4784 H 1 UNK1 0.0562 76 H32 -11.0971 -0.5870 4.2942 H 1 UNK1 0.2094 77 H33 -8.2237 -0.2182 -2.0997 H 1 UNK1 0.2100 78 H34 -10.3349 -6.3435 -0.3715 H 1 UNK1 0.0429 79 H35 -11.9506 -6.5992 -1.0734 H 1 UNK1 0.0429 80 H36 -10.8279 -5.4391 -1.8232 H 1 UNK1 0.0429 81 H37 -13.7448 -4.9446 0.4462 H 1 UNK1 0.0429 82 H38 -12.6886 -6.1206 1.2645 H 1 UNK1 0.0429 83 H39 -12.6925 -4.4173 1.7814 H 1 UNK1 0.0429 84 H40 2.4020 -6.3156 0.7196 H 1 UNK1 0.2100 85 H41 1.6565 -4.8119 -2.2173 H 1 UNK1 0.2100 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 62 1 9 5 6 1 10 5 16 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 58 1 15 9 10 1 16 9 11 1 17 9 57 1 18 11 12 1 19 11 13 1 20 11 15 1 21 13 14 1 22 13 63 1 23 13 64 1 24 14 65 1 25 15 16 1 26 16 17 1 27 16 18 1 28 18 19 1 29 19 20 1 30 19 30 1 31 19 21 1 32 21 22 1 33 21 23 1 34 21 25 1 35 23 24 1 36 23 66 1 37 23 67 1 38 24 68 1 39 25 26 1 40 26 27 1 41 26 28 1 42 26 37 1 43 28 29 1 44 28 30 1 45 28 33 1 46 30 31 1 47 30 32 1 48 32 69 1 49 33 34 am 50 33 70 1 51 34 35 2 52 34 36 1 53 36 71 1 54 36 72 1 55 36 73 1 56 37 38 1 57 38 39 1 58 38 48 1 59 38 40 1 60 40 41 1 61 40 42 1 62 40 44 1 63 42 43 1 64 42 74 1 65 42 75 1 66 43 76 1 67 44 45 1 68 44 56 1 69 44 46 1 70 46 47 1 71 46 48 1 72 46 51 1 73 48 49 1 74 48 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-1.2363 1.4683 C.ar 1 UNK1 0.0380 18 N1 0.5754 -0.6111 2.7038 N.am 1 UNK1 -0.2811 19 C15 0.0524 -1.1505 3.8227 C.2 1 UNK1 0.2519 20 O -0.5143 -2.2252 3.7720 O.2 1 UNK1 -0.2697 21 C16 0.1675 -0.4372 5.1087 C.ar 1 UNK1 0.0803 22 C17 0.8129 0.8005 5.1703 C.ar 1 UNK1 -0.0329 23 C18 0.9172 1.4621 6.3750 C.ar 1 UNK1 0.0153 24 C19 0.3845 0.9050 7.5269 C.ar 1 UNK1 -0.0319 25 C20 -0.2554 -0.3178 7.4799 C.ar 1 UNK1 0.0565 26 C21 -0.3749 -0.9945 6.2744 C.ar 1 UNK1 0.1421 27 O1 -1.0037 -2.1957 6.2267 O.3 1 UNK1 -0.5050 28 I -1.0546 -1.1483 9.2294 I 1 UNK1 -0.0400 29 I1 1.8858 3.3175 6.4655 I 1 UNK1 -0.0438 30 Cl1 0.0526 -4.9680 0.0701 Cl 1 UNK1 -0.0831 31 H 0.4497 1.3280 1.4137 H 1 UNK1 0.0278 32 H1 -0.6244 1.4445 0.0405 H 1 UNK1 0.0278 33 H2 1.1046 1.3878 -0.2051 H 1 UNK1 0.0278 34 H3 -0.0616 -0.5254 -1.7579 H 1 UNK1 0.0624 35 H4 -0.2446 -4.2059 -2.1734 H 1 UNK1 0.0553 36 H5 0.2193 -0.8204 -3.5735 H 1 UNK1 0.0621 37 H6 2.0218 -0.2306 -5.0671 H 1 UNK1 0.0632 38 H7 3.6418 -4.0624 -4.6221 H 1 UNK1 0.0632 39 H8 1.8486 -4.6442 -3.1142 H 1 UNK1 0.0621 40 H9 0.4158 -3.1915 2.2463 H 1 UNK1 0.0651 41 H10 1.0957 0.2230 2.7562 H 1 UNK1 0.1551 42 H11 1.2110 1.2188 4.3150 H 1 UNK1 0.0637 43 H12 0.4665 1.4069 8.4249 H 1 UNK1 0.0639 44 H13 -1.0832 -2.6508 5.4115 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 17 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 15 ar 7 5 6 1 8 5 8 1 9 6 7 3 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 16 ar 18 15 30 1 19 16 17 ar 20 17 18 1 21 18 19 am 22 19 20 2 23 19 21 1 24 21 26 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 23 29 1 29 24 25 ar 30 25 26 ar 31 25 28 1 32 26 27 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 5 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 13 39 1 42 16 40 1 43 18 41 1 44 22 42 1 45 24 43 1 46 27 44 1 @MOLECULE FDBD02327 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0464 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0822 3 C2 -1.1407 -0.6848 0.0093 C.2 1 UNK1 -0.0035 4 C3 -1.1208 -2.1552 0.0012 C.2 1 UNK1 0.2433 5 O -0.0593 -2.7490 -0.0121 O.2 1 UNK1 -0.2703 6 N -2.2787 -2.8449 0.0085 N.am 1 UNK1 -0.2680 7 C4 -3.5571 -2.1298 0.0246 C.3 1 UNK1 0.0173 8 C5 -4.0160 -1.8731 -1.4122 C.3 1 UNK1 -0.0489 9 C6 -2.2597 -4.2431 0.0008 C.ar 1 UNK1 0.0394 10 C7 -2.2445 -4.9457 1.1992 C.ar 1 UNK1 -0.0400 11 C8 -2.2258 -6.3263 1.1881 C.ar 1 UNK1 -0.0600 12 C9 -2.2216 -7.0098 -0.0144 C.ar 1 UNK1 -0.0614 13 C10 -2.2362 -6.3135 -1.2088 C.ar 1 UNK1 -0.0571 14 C11 -2.2617 -4.9325 -1.2047 C.ar 1 UNK1 -0.0290 15 C12 -2.2782 -4.1744 -2.5071 C.3 1 UNK1 -0.0379 16 H 0.9854 1.8732 0.0027 H 1 UNK1 0.0272 17 H1 -0.5192 1.8478 0.8907 H 1 UNK1 0.0272 18 H2 -0.5360 1.8572 -0.8565 H 1 UNK1 0.0272 19 H3 0.9027 -0.5079 -0.0093 H 1 UNK1 0.0571 20 H4 -2.0413 -0.1810 0.0206 H 1 UNK1 0.0666 21 H5 -3.4370 -1.1959 0.5329 H 1 UNK1 0.0466 22 H6 -4.2900 -2.7209 0.5329 H 1 UNK1 0.0466 23 H7 -3.2831 -1.2820 -1.9205 H 1 UNK1 0.0245 24 H8 -4.9498 -1.3508 -1.4004 H 1 UNK1 0.0245 25 H9 -4.1361 -2.8070 -1.9205 H 1 UNK1 0.0245 26 H10 -2.2472 -4.4363 2.0967 H 1 UNK1 0.0636 27 H11 -2.2149 -6.8488 2.0780 H 1 UNK1 0.0618 28 H12 -2.2075 -8.0417 -0.0201 H 1 UNK1 0.0618 29 H13 -2.2280 -6.8262 -2.1044 H 1 UNK1 0.0621 30 H14 -2.2972 -3.1233 -2.3077 H 1 UNK1 0.0278 31 H15 -3.1480 -4.4470 -3.0674 H 1 UNK1 0.0278 32 H16 -1.4010 -4.4147 -3.0708 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 6 9 1 8 7 8 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 3 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD02328 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0880 3 O -1.3601 -0.5067 0.0123 O.3 1 UNK1 -0.4796 4 C2 -1.5187 -1.8462 0.0066 C.2 1 UNK1 0.2115 5 S -0.1471 -2.8705 -0.0120 S.2 1 UNK1 -0.0033 6 S1 -3.0916 -2.5221 0.0180 S.3 1 UNK1 -0.0033 7 S2 -2.6196 -4.5272 0.0028 S.3 1 UNK1 -0.0033 8 C3 -2.3924 -4.7919 1.6788 C.2 1 UNK1 0.2115 9 S3 -2.5891 -3.4993 2.7840 S.2 1 UNK1 -0.0033 10 O1 -2.0584 -6.0190 2.1287 O.3 1 UNK1 -0.4796 11 C4 -1.8819 -6.1701 3.5620 C.3 1 UNK1 0.0880 12 C5 -1.5083 -7.6194 3.8798 C.3 1 UNK1 -0.0306 13 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0262 14 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0262 15 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0262 16 H3 0.5196 -0.3585 0.8689 H 1 UNK1 0.0694 17 H4 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0694 18 H5 -2.7939 -5.9190 4.0621 H 1 UNK1 0.0694 19 H6 -1.1011 -5.5191 3.8958 H 1 UNK1 0.0694 20 H7 -2.2891 -8.2704 3.5459 H 1 UNK1 0.0262 21 H8 -1.3782 -7.7308 4.9360 H 1 UNK1 0.0262 22 H9 -0.5963 -7.8705 3.3797 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 11 18 1 18 11 19 1 19 12 20 1 20 12 21 1 21 12 22 1 @MOLECULE FDBD02329 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0757 1.4233 0.6540 C.ar 1 UNK1 -0.0615 2 C1 0.7947 0.9084 1.7169 C.ar 1 UNK1 -0.0583 3 C2 1.9702 0.2198 1.4882 C.ar 1 UNK1 -0.0191 4 C3 2.4290 0.0447 0.1908 C.ar 1 UNK1 0.1354 5 C4 1.7057 0.5619 -0.8740 C.ar 1 UNK1 -0.0191 6 C5 0.5309 1.2502 -0.6400 C.ar 1 UNK1 -0.0583 7 O 3.5857 -0.6321 -0.0368 O.3 1 UNK1 -0.3929 8 C6 3.5381 -1.9737 0.0611 C.2 1 UNK1 0.5116 9 O1 2.4758 -2.5315 0.2490 O.2 1 UNK1 -0.2002 10 N 4.6693 -2.6980 -0.0494 N.am 1 UNK1 -0.0768 11 C7 5.5133 -3.0705 0.9857 C.ar 1 UNK1 0.1846 12 C8 5.5078 -2.8599 2.3562 C.ar 1 UNK1 0.0078 13 C9 6.5232 -3.3775 3.1346 C.ar 1 UNK1 0.0634 14 C10 7.5514 -4.1088 2.5530 C.ar 1 UNK1 0.0636 15 C11 7.5713 -4.3262 1.1930 C.ar 1 UNK1 0.0130 16 C12 6.5499 -3.8087 0.3925 C.ar 1 UNK1 0.2227 17 N1 6.2962 -3.8515 -0.9426 N.2 1 UNK1 -0.0323 18 C13 5.1976 -3.2090 -1.2032 C.2 1 UNK1 0.4099 19 C14 4.5979 -3.0437 -2.5758 C.3 1 UNK1 0.4983 20 F 5.1945 -3.9511 -3.4578 F 1 UNK1 -0.1599 21 F1 3.2217 -3.2876 -2.5159 F 1 UNK1 -0.1599 22 F2 4.8210 -1.7387 -3.0280 F 1 UNK1 -0.1599 23 Cl 8.8206 -4.7525 3.5473 Cl 1 UNK1 -0.0819 24 Cl1 6.5158 -3.1129 4.8503 Cl 1 UNK1 -0.0819 25 H -0.8021 1.9376 0.8268 H 1 UNK1 0.0618 26 H1 0.4529 1.0386 2.6819 H 1 UNK1 0.0619 27 H2 2.5066 -0.1641 2.2819 H 1 UNK1 0.0654 28 H3 2.0449 0.4326 -1.8401 H 1 UNK1 0.0654 29 H4 -0.0074 1.6355 -1.4317 H 1 UNK1 0.0619 30 H5 4.7463 -2.3174 2.7931 H 1 UNK1 0.0675 31 H6 8.3382 -4.8696 0.7668 H 1 UNK1 0.0677 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 9 2 10 8 10 am 11 10 18 1 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 24 1 18 14 15 ar 19 14 23 1 20 15 16 ar 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 1 25 19 21 1 26 19 22 1 27 1 25 1 28 2 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 12 30 1 33 15 31 1 @MOLECULE FDBD02330 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0219 1.2276 -1.7279 C.3 1 UNK1 0.1479 2 N -0.0334 -0.1060 -1.1217 N.am 1 UNK1 -0.0321 3 C1 -1.1827 -0.8411 -1.1453 C.2 1 UNK1 0.4591 4 C2 -1.1872 -2.1119 -0.5656 C.1 1 UNK1 0.0083 5 C3 -2.3976 -2.9383 -0.5671 C.2 1 UNK1 -0.0297 6 O -3.4470 -2.4800 -0.9796 O.3 1 UNK1 -0.8116 7 N1 -2.3488 -4.2059 -0.1116 N.pl3 1 UNK1 -0.3253 8 C4 -3.5245 -4.9569 -0.0055 C.ar 1 UNK1 0.0321 9 C5 -4.7237 -4.3309 0.3097 C.ar 1 UNK1 -0.0391 10 C6 -5.8832 -5.0739 0.4136 C.ar 1 UNK1 -0.0402 11 C7 -5.8515 -6.4414 0.2045 C.ar 1 UNK1 0.0594 12 C8 -4.6575 -7.0685 -0.1099 C.ar 1 UNK1 0.0610 13 C9 -3.4954 -6.3282 -0.2206 C.ar 1 UNK1 -0.0208 14 Cl -4.6215 -8.7843 -0.3716 Cl 1 UNK1 -0.0820 15 Cl1 -7.3107 -7.3724 0.3370 Cl 1 UNK1 -0.0820 16 C10 0.0567 -2.5944 0.0444 C.2 1 UNK1 0.1619 17 O1 0.1082 -3.6945 0.5632 O.3 1 UNK1 -0.7698 18 N2 1.1425 -1.7941 0.0183 N.am 1 UNK1 -0.0842 19 C11 2.3962 -2.2542 0.6206 C.3 1 UNK1 0.1431 20 C12 1.0883 -0.5824 -0.5590 C.2 1 UNK1 0.6657 21 O2 2.0869 0.1108 -0.5632 O.2 1 UNK1 -0.1527 22 O3 -2.2963 -0.3486 -1.7186 O.2 1 UNK1 -0.2063 23 H 0.9511 1.6596 -1.6209 H 1 UNK1 0.0991 24 H1 -0.7434 1.8480 -1.2386 H 1 UNK1 0.0991 25 H2 -0.2650 1.1492 -2.7670 H 1 UNK1 0.0991 26 H3 -1.4859 -4.6033 0.1465 H 1 UNK1 0.1512 27 H4 -4.7482 -3.3111 0.4662 H 1 UNK1 0.0636 28 H5 -6.7742 -4.6087 0.6474 H 1 UNK1 0.0633 29 H6 -2.6071 -6.7943 -0.4629 H 1 UNK1 0.0651 30 H7 2.2571 -3.2329 1.0301 H 1 UNK1 0.0989 31 H8 2.6865 -1.5799 1.3990 H 1 UNK1 0.0989 32 H9 3.1607 -2.2859 -0.1274 H 1 UNK1 0.0989 @BOND 1 1 2 1 2 2 20 am 3 2 3 am 4 3 4 0 5 3 22 2 6 4 5 2 7 4 16 2 8 5 6 0 9 5 7 1 10 7 8 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 15 1 17 12 13 ar 18 12 14 1 19 16 17 0 20 16 18 1 21 18 19 1 22 18 20 am 23 20 21 2 24 1 23 1 25 1 24 1 26 1 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 13 29 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE FDBD02331 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0682 -1.6832 -0.0953 C.3 1 UNK1 -0.0598 2 C1 0.5407 -3.0279 -0.5999 C.3 1 UNK1 -0.0129 3 C2 -0.9622 -3.0511 -0.4902 C.ar 1 UNK1 0.0481 4 C3 -1.5472 -3.5123 0.6838 C.ar 1 UNK1 0.0139 5 C4 -0.6834 -3.9806 1.8264 C.3 1 UNK1 -0.0345 6 C5 -2.9243 -3.5392 0.7984 C.ar 1 UNK1 0.1489 7 C6 -3.6896 -3.0889 -0.3015 C.ar 1 UNK1 0.0466 8 C7 -5.0910 -3.0851 -0.2612 C.ar 1 UNK1 -0.0064 9 C8 -5.7962 -2.6417 -1.3450 C.ar 1 UNK1 0.1321 10 C9 -5.1348 -2.1925 -2.4917 C.ar 1 UNK1 -0.0061 11 C10 -5.9391 -1.7090 -3.6709 C.3 1 UNK1 -0.0362 12 C11 -3.7765 -2.1849 -2.5589 C.ar 1 UNK1 -0.0292 13 C12 -3.0191 -2.6341 -1.4625 C.ar 1 UNK1 0.0753 14 N -1.6820 -2.6305 -1.5029 N.ar 1 UNK1 -0.2511 15 O -7.1546 -2.6379 -1.3074 O.3 1 UNK1 -0.4557 16 C13 -7.7618 -2.9784 -0.1396 C.ar 1 UNK1 0.1287 17 C14 -8.0371 -2.0041 0.8088 C.ar 1 UNK1 -0.0159 18 C15 -8.6539 -2.3500 1.9952 C.ar 1 UNK1 -0.0162 19 C16 -8.9977 -3.6716 2.2386 C.ar 1 UNK1 0.1302 20 C17 -8.7220 -4.6459 1.2906 C.ar 1 UNK1 -0.0162 21 C18 -8.1112 -4.2991 0.1014 C.ar 1 UNK1 -0.0159 22 O1 -9.6045 -4.0122 3.4069 O.3 1 UNK1 -0.4057 23 C19 -9.9303 -5.3913 3.5907 C.3 1 UNK1 0.5752 24 F -8.7612 -6.1578 3.5370 F 1 UNK1 -0.1328 25 F1 -10.5440 -5.5635 4.8361 F 1 UNK1 -0.1328 26 F2 -10.8046 -5.8028 2.5791 F 1 UNK1 -0.1328 27 O2 -3.5232 -3.9845 1.9317 O.3 1 UNK1 -0.3939 28 C20 -3.7776 -3.0716 2.8877 C.2 1 UNK1 0.5154 29 O3 -3.4726 -1.9092 2.7138 O.2 1 UNK1 -0.2025 30 O4 -4.3697 -3.4472 4.0360 O.3 1 UNK1 -0.4368 31 C21 -4.6134 -2.4096 5.0220 C.3 1 UNK1 0.0851 32 H 2.1352 -1.6667 -0.1732 H 1 UNK1 0.0233 33 H1 0.7831 -1.5493 0.9273 H 1 UNK1 0.0233 34 H2 0.6551 -0.8932 -0.6871 H 1 UNK1 0.0233 35 H3 0.9538 -3.8179 -0.0081 H 1 UNK1 0.0326 36 H4 0.8258 -3.1618 -1.6225 H 1 UNK1 0.0326 37 H5 0.3476 -3.8867 1.5559 H 1 UNK1 0.0279 38 H6 -0.9033 -5.0051 2.0432 H 1 UNK1 0.0279 39 H7 -0.8811 -3.3826 2.6914 H 1 UNK1 0.0279 40 H8 -5.5871 -3.4150 0.5815 H 1 UNK1 0.0662 41 H9 -6.9825 -1.7842 -3.4459 H 1 UNK1 0.0279 42 H10 -5.7145 -2.3107 -4.5267 H 1 UNK1 0.0279 43 H11 -5.6914 -0.6887 -3.8773 H 1 UNK1 0.0279 44 H12 -3.3027 -1.8503 -3.4125 H 1 UNK1 0.0643 45 H13 -7.7810 -1.0209 0.6279 H 1 UNK1 0.0655 46 H14 -8.8590 -1.6252 2.7006 H 1 UNK1 0.0655 47 H15 -8.9733 -5.6299 1.4739 H 1 UNK1 0.0655 48 H16 -7.9147 -5.0225 -0.6079 H 1 UNK1 0.0655 49 H17 -5.0852 -2.8381 5.8815 H 1 UNK1 0.0662 50 H18 -5.2512 -1.6605 4.6013 H 1 UNK1 0.0662 51 H19 -3.6834 -1.9656 5.3099 H 1 UNK1 0.0662 @BOND 1 1 2 1 2 2 3 1 3 3 14 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 6 27 1 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 11 1 15 10 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar 26 22 23 1 27 23 24 1 28 23 25 1 29 23 26 1 30 27 28 1 31 28 29 2 32 28 30 1 33 30 31 1 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 2 36 1 39 5 37 1 40 5 38 1 41 5 39 1 42 8 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 17 45 1 48 18 46 1 49 20 47 1 50 21 48 1 51 31 49 1 52 31 50 1 53 31 51 1 @MOLECULE FDBD02332 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3793 0.0096 C.ar 1 UNK1 -0.0312 2 C1 1.1805 2.0728 0.0019 C.ar 1 UNK1 0.0281 3 N 2.3360 1.4365 -0.0125 N.ar 1 UNK1 -0.2625 4 C2 2.4059 0.1215 -0.0203 C.ar 1 UNK1 0.0402 5 C3 1.2439 -0.6508 -0.0133 C.ar 1 UNK1 0.0664 6 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0698 7 C5 -1.2810 -0.7945 0.0105 C.3 1 UNK1 0.4182 8 F -2.3697 0.0839 0.0255 F 1 UNK1 -0.1659 9 F1 -1.3432 -1.5948 -1.1353 F 1 UNK1 -0.1659 10 F2 -1.3210 -1.6063 1.1492 F 1 UNK1 -0.1659 11 C6 1.3225 -2.1271 -0.0225 C.2 1 UNK1 0.2468 12 O 0.3037 -2.7900 -0.0163 O.2 1 UNK1 -0.2701 13 N1 2.5238 -2.7379 -0.0377 N.am 1 UNK1 -0.2984 14 C7 2.6017 -4.2008 -0.0468 C.3 1 UNK1 0.0993 15 C8 4.0136 -4.6169 -0.0629 C.1 1 UNK1 0.0815 16 N2 5.1031 -4.9380 -0.0754 N.1 1 UNK1 -0.1949 17 H -0.9559 1.9122 0.0259 H 1 UNK1 0.0638 18 H1 1.1688 3.1528 0.0075 H 1 UNK1 0.0829 19 H2 3.3709 -0.3633 -0.0324 H 1 UNK1 0.0837 20 H3 3.3368 -2.2089 -0.0426 H 1 UNK1 0.1500 21 H4 2.1166 -4.5960 0.8458 H 1 UNK1 0.0620 22 H5 2.0992 -4.5859 -0.9341 H 1 UNK1 0.0620 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 4 5 ar 8 4 19 1 9 5 6 ar 10 5 11 1 11 6 7 1 12 7 8 1 13 7 9 1 14 7 10 1 15 11 12 2 16 11 13 am 17 13 14 1 18 13 20 1 19 14 15 1 20 14 21 1 21 14 22 1 22 15 16 3 @MOLECULE FDBD02333 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.1072 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.3971 3 N 0.6459 -0.5651 -1.1275 N.2 1 UNK1 -0.0943 4 C1 0.7289 -1.8360 -1.2509 C.2 1 UNK1 0.0576 5 C2 0.1405 -2.7570 -0.2051 C.3 1 UNK1 -0.0108 6 C3 1.2154 -3.7641 0.2173 C.3 1 UNK1 -0.0423 7 C4 1.7554 -4.4806 -1.0215 C.3 1 UNK1 -0.0049 8 C5 2.4460 -3.4738 -1.9430 C.3 1 UNK1 -0.0423 9 C6 1.4124 -2.4559 -2.4496 C.3 1 UNK1 -0.0108 10 C7 2.7614 -5.5504 -0.5921 C.3 1 UNK1 0.1652 11 C8 2.0959 -6.5247 0.2880 C.1 1 UNK1 0.0890 12 N1 1.5823 -7.2766 0.9672 N.1 1 UNK1 -0.1946 13 S 3.4029 -6.4011 -2.0602 S.O2 1 UNK1 -0.0147 14 O1 2.3161 -7.0169 -2.7376 O.2 1 UNK1 -0.1731 15 O2 4.2452 -5.5044 -2.7713 O.2 1 UNK1 -0.1731 16 C9 4.4330 -7.6986 -1.3212 C.3 1 UNK1 0.0753 17 C10 5.0710 -8.5370 -2.4307 C.3 1 UNK1 0.0621 18 C11 5.9399 -9.6313 -1.8074 C.3 1 UNK1 0.3916 19 F 5.1466 -10.4530 -0.9996 F 1 UNK1 -0.1707 20 F1 6.5233 -10.3979 -2.8219 F 1 UNK1 -0.1707 21 F2 6.9442 -9.0436 -1.0309 F 1 UNK1 -0.1707 22 H -0.5181 1.7698 0.8903 H 1 UNK1 0.0687 23 H1 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0687 24 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0687 25 H3 -0.7003 -3.2771 -0.6143 H 1 UNK1 0.0326 26 H4 -0.1830 -2.1895 0.6424 H 1 UNK1 0.0326 27 H5 0.7890 -4.4814 0.8871 H 1 UNK1 0.0272 28 H6 2.0142 -3.2491 0.7088 H 1 UNK1 0.0272 29 H7 0.9434 -4.9397 -1.5458 H 1 UNK1 0.0329 30 H8 2.8778 -3.9890 -2.7755 H 1 UNK1 0.0272 31 H9 3.2161 -2.9637 -1.4030 H 1 UNK1 0.0272 32 H10 1.9033 -1.6950 -3.0197 H 1 UNK1 0.0326 33 H11 0.6921 -2.9417 -3.0742 H 1 UNK1 0.0326 34 H12 3.5703 -5.0885 -0.0656 H 1 UNK1 0.0697 35 H13 3.8262 -8.3271 -0.7033 H 1 UNK1 0.0503 36 H14 5.2012 -7.2491 -0.7273 H 1 UNK1 0.0503 37 H15 5.6777 -7.9085 -3.0486 H 1 UNK1 0.0368 38 H16 4.3028 -8.9865 -3.0246 H 1 UNK1 0.0368 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 11 10 11 1 12 10 13 1 13 11 12 3 14 13 14 2 15 13 15 2 16 13 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 18 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 @MOLECULE FDBD02334 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3825 0.0096 C.ar 1 UNK1 -0.0528 2 C1 1.1930 2.0590 0.0017 C.ar 1 UNK1 -0.0245 3 C2 2.3709 1.3334 -0.0134 C.ar 1 UNK1 0.1292 4 Cl 3.8931 2.1680 -0.0229 Cl 1 UNK1 -0.0620 5 N 2.3501 0.0138 -0.0203 N.ar 1 UNK1 -0.2432 6 C3 1.2174 -0.6616 -0.0131 C.ar 1 UNK1 0.0339 7 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0120 8 C5 -1.2871 -0.7844 0.0111 C.3 1 UNK1 0.0387 9 N1 -1.6912 -1.0437 1.3952 N.pl3 1 UNK1 -0.3206 10 C6 -2.5501 -0.0880 2.0989 C.3 1 UNK1 0.0729 11 C7 -4.0173 -0.4572 1.8712 C.3 1 UNK1 0.2546 12 F -4.3009 -0.4186 0.5018 F 1 UNK1 -0.2076 13 F1 -4.2552 -1.7461 2.3606 F 1 UNK1 -0.2076 14 C8 -1.2672 -2.1765 2.0296 C.2 1 UNK1 0.0516 15 C9 -0.4728 -3.1435 1.5202 C.2 1 UNK1 0.0427 16 C10 -0.2651 -4.1432 2.4872 C.2 1 UNK1 0.3339 17 O 0.4103 -5.1407 2.3137 O.2 1 UNK1 -0.2456 18 O1 -0.9125 -3.8497 3.6306 O.3 1 UNK1 -0.4555 19 C11 -1.5867 -2.5987 3.4466 C.3 1 UNK1 0.1306 20 H -0.9103 1.8985 0.0209 H 1 UNK1 0.0622 21 H1 1.2148 3.0908 0.0070 H 1 UNK1 0.0648 22 H2 1.2389 -1.6934 -0.0188 H 1 UNK1 0.0833 23 H3 -1.1449 -1.7141 -0.4991 H 1 UNK1 0.0513 24 H4 -2.0495 -0.2193 -0.4832 H 1 UNK1 0.0513 25 H5 -2.3682 0.8978 1.7247 H 1 UNK1 0.0519 26 H6 -2.3333 -0.1176 3.1463 H 1 UNK1 0.0519 27 H7 -4.6446 0.2409 2.3851 H 1 UNK1 0.1034 28 H8 -0.0784 -3.1478 0.5665 H 1 UNK1 0.0705 29 H9 -2.6423 -2.7200 3.5723 H 1 UNK1 0.0761 30 H10 -1.2714 -1.8672 4.1610 H 1 UNK1 0.0761 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 9 14 1 12 10 11 1 13 11 12 1 14 11 13 1 15 14 19 1 16 14 15 2 17 15 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 1 20 1 22 2 21 1 23 6 22 1 24 8 23 1 25 8 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 15 28 1 30 19 29 1 31 19 30 1 @MOLECULE FDBD02335 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3084 1.8122 0.1984 C.3 1 UNK1 -0.0390 2 C1 0.4776 0.3178 0.1025 C.ar 1 UNK1 -0.0377 3 C2 0.5699 -0.2868 -1.1310 C.ar 1 UNK1 -0.0491 4 C3 0.7273 -1.6720 -1.2198 C.ar 1 UNK1 -0.0002 5 C4 0.7910 -2.4439 -0.0567 C.ar 1 UNK1 -0.0520 6 C5 0.6986 -1.8392 1.1763 C.ar 1 UNK1 -0.0488 7 C6 0.5466 -0.4532 1.2651 C.ar 1 UNK1 0.0396 8 C7 0.4475 0.1960 2.5891 C.2 1 UNK1 0.2447 9 O 0.4271 1.4086 2.6715 O.2 1 UNK1 -0.2702 10 N 0.3797 -0.5565 3.7052 N.am 1 UNK1 -0.3026 11 C8 0.2814 0.0869 5.0177 C.3 1 UNK1 0.0875 12 C9 0.2203 -0.9688 6.0914 C.2 1 UNK1 0.2005 13 N1 0.2576 -2.2181 5.7707 N.2 1 UNK1 -0.2445 14 C10 0.3732 -3.2392 6.8148 C.3 1 UNK1 0.1380 15 C11 -0.9103 -4.0708 6.8592 C.3 1 UNK1 0.4090 16 F -1.1075 -4.6906 5.6206 F 1 UNK1 -0.1687 17 F1 -0.8000 -5.0459 7.8563 F 1 UNK1 -0.1687 18 F2 -1.9972 -3.2363 7.1414 F 1 UNK1 -0.1687 19 O1 0.1265 -0.6076 7.3880 O.2 1 UNK1 -0.4946 20 C12 0.8258 -2.3204 -2.5422 C.2 1 UNK1 0.0917 21 N2 0.7861 -1.7195 -3.6840 N.2 1 UNK1 -0.0876 22 O2 0.9127 -2.6075 -4.7770 O.2 1 UNK1 -0.3726 23 C13 0.6344 -3.9371 -4.2930 C.3 1 UNK1 0.2625 24 C14 0.9976 -3.8066 -2.7928 C.3 1 UNK1 0.0489 25 C15 -0.8212 -4.2831 -4.4734 C.ar 1 UNK1 0.0102 26 C16 -1.4483 -5.1234 -3.5727 C.ar 1 UNK1 -0.0360 27 C17 -2.7845 -5.4418 -3.7381 C.ar 1 UNK1 0.0427 28 C18 -3.4931 -4.9186 -4.8047 C.ar 1 UNK1 -0.0250 29 C19 -2.8651 -4.0773 -5.7055 C.ar 1 UNK1 0.0427 30 C20 -1.5302 -3.7555 -5.5362 C.ar 1 UNK1 -0.0360 31 Cl -3.7534 -3.4208 -7.0447 Cl 1 UNK1 -0.0835 32 Cl1 -3.5716 -6.4982 -2.6074 Cl 1 UNK1 -0.0835 33 C21 1.5298 -4.9691 -4.9816 C.3 1 UNK1 0.4366 34 F3 2.8722 -4.6499 -4.7505 F 1 UNK1 -0.1661 35 F4 1.2574 -6.2408 -4.4660 F 1 UNK1 -0.1661 36 F5 1.2786 -4.9602 -6.3578 F 1 UNK1 -0.1661 37 H 0.2557 2.0998 1.2277 H 1 UNK1 0.0278 38 H1 -0.5934 2.1017 -0.2995 H 1 UNK1 0.0278 39 H2 1.1428 2.2961 -0.2649 H 1 UNK1 0.0278 40 H3 0.5228 0.2833 -1.9899 H 1 UNK1 0.0627 41 H4 0.9073 -3.4672 -0.1222 H 1 UNK1 0.0624 42 H5 0.7416 -2.4096 2.0352 H 1 UNK1 0.0625 43 H6 0.3962 -1.5386 3.6385 H 1 UNK1 0.1495 44 H7 -0.6043 0.6860 5.0558 H 1 UNK1 0.0559 45 H8 1.1387 0.7073 5.1759 H 1 UNK1 0.0559 46 H9 0.5240 -2.7652 7.7621 H 1 UNK1 0.0599 47 H10 1.2044 -3.8775 6.5990 H 1 UNK1 0.0599 48 H11 0.0994 0.2996 7.6208 H 1 UNK1 0.2934 49 H12 0.3326 -4.3812 -2.1824 H 1 UNK1 0.0376 50 H13 1.9766 -4.1687 -2.5576 H 1 UNK1 0.0376 51 H14 -0.9197 -5.5133 -2.7767 H 1 UNK1 0.0636 52 H15 -4.4898 -5.1558 -4.9284 H 1 UNK1 0.0647 53 H16 -1.0637 -3.1214 -6.2036 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 20 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 12 13 2 15 12 19 1 16 13 14 1 17 14 15 1 18 15 16 1 19 15 17 1 20 15 18 1 21 20 24 1 22 20 21 2 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 23 33 1 28 25 30 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 27 32 1 33 28 29 ar 34 29 30 ar 35 29 31 1 36 33 34 1 37 33 35 1 38 33 36 1 39 1 37 1 40 1 38 1 41 1 39 1 42 3 40 1 43 5 41 1 44 6 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 14 46 1 49 14 47 1 50 19 48 1 51 24 49 1 52 24 50 1 53 26 51 1 54 28 52 1 55 30 53 1 @MOLECULE FDBD02336 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0654 1.5016 0.0149 C.3 1 UNK1 -0.0390 2 C1 -0.0206 -0.0047 0.0043 C.ar 1 UNK1 -0.0377 3 C2 -0.1208 -0.6878 -1.1868 C.ar 1 UNK1 -0.0491 4 C3 -0.0792 -2.0843 -1.1966 C.ar 1 UNK1 -0.0002 5 C4 0.0642 -2.7871 0.0027 C.ar 1 UNK1 -0.0520 6 C5 0.1643 -2.1035 1.1931 C.ar 1 UNK1 -0.0487 7 C6 0.1284 -0.7071 1.2019 C.ar 1 UNK1 0.0418 8 C7 0.2367 0.0275 2.4817 C.2 1 UNK1 0.2722 9 O 0.3169 1.2421 2.4814 O.2 1 UNK1 -0.2679 10 N 0.2465 -0.6475 3.6465 N.am 1 UNK1 -0.1193 11 C8 0.3424 0.0038 4.7811 C.2 1 UNK1 0.2910 12 N1 0.3523 -0.6731 5.9495 N.4 1 UNK1 -0.0653 13 O1 0.4558 0.0299 7.1743 O.3 1 UNK1 -0.1256 14 C9 0.4542 -0.8115 8.3293 C.3 1 UNK1 0.1080 15 C10 -0.1872 -2.8170 -2.4733 C.2 1 UNK1 0.0917 16 N2 -0.3170 -2.2848 -3.6422 N.2 1 UNK1 -0.0876 17 O2 -0.3874 -3.2445 -4.6782 O.2 1 UNK1 -0.3726 18 C11 -0.7046 -4.5151 -4.0746 C.3 1 UNK1 0.2625 19 C12 -0.1580 -4.3247 -2.6379 C.3 1 UNK1 0.0489 20 C13 -2.1931 -4.7507 -4.0642 C.ar 1 UNK1 0.0102 21 C14 -2.7698 -5.4809 -3.0421 C.ar 1 UNK1 -0.0360 22 C15 -4.1362 -5.6980 -3.0323 C.ar 1 UNK1 0.0427 23 C16 -4.9253 -5.1837 -4.0455 C.ar 1 UNK1 -0.0250 24 C17 -4.3476 -4.4526 -5.0679 C.ar 1 UNK1 0.0427 25 C18 -2.9817 -4.2318 -5.0738 C.ar 1 UNK1 -0.0360 26 Cl -5.3369 -3.8073 -6.3401 Cl 1 UNK1 -0.0835 27 Cl1 -4.8603 -6.6160 -1.7491 Cl 1 UNK1 -0.0835 28 C19 0.0235 -5.6568 -4.7869 C.3 1 UNK1 0.4366 29 F 1.4038 -5.4355 -4.7323 F 1 UNK1 -0.1661 30 F1 -0.2799 -6.8684 -4.1567 F 1 UNK1 -0.1661 31 F2 -0.3877 -5.7103 -6.1230 F 1 UNK1 -0.1661 32 H 0.0261 1.8541 1.0210 H 1 UNK1 0.0278 33 H1 -0.9958 1.8337 -0.3961 H 1 UNK1 0.0278 34 H2 0.7417 1.8866 -0.5727 H 1 UNK1 0.0278 35 H3 -0.2266 -0.1684 -2.0723 H 1 UNK1 0.0627 36 H4 0.0950 -3.8186 -0.0042 H 1 UNK1 0.0624 37 H5 0.2659 -2.6226 2.0792 H 1 UNK1 0.0625 38 H6 0.4103 1.0336 4.7808 H 1 UNK1 0.1621 39 H7 0.2876 -1.6555 5.9498 H 1 UNK1 0.5013 40 H8 0.5350 -0.2088 9.2097 H 1 UNK1 0.0591 41 H9 1.2840 -1.4853 8.2809 H 1 UNK1 0.0591 42 H10 -0.4576 -1.3704 8.3621 H 1 UNK1 0.0591 43 H11 -0.7874 -4.8046 -1.9179 H 1 UNK1 0.0376 44 H12 0.8121 -4.7514 -2.4903 H 1 UNK1 0.0376 45 H13 -2.1811 -5.8642 -2.2861 H 1 UNK1 0.0636 46 H14 -5.9445 -5.3454 -4.0386 H 1 UNK1 0.0647 47 H15 -2.5516 -3.6796 -5.8322 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 15 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 8 10 1 12 10 11 2 13 11 12 1 14 12 13 1 15 13 14 1 16 15 19 1 17 15 16 2 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 28 1 23 20 25 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 22 27 1 28 23 24 ar 29 24 25 ar 30 24 26 1 31 28 29 1 32 28 30 1 33 28 31 1 34 1 32 1 35 1 33 1 36 1 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 11 38 1 41 12 39 1 42 14 40 1 43 14 41 1 44 14 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 23 46 1 49 25 47 1 @MOLECULE FDBD02337 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0535 1.5156 0.0166 C.3 1 UNK1 -0.0541 2 C1 -0.0298 -0.0142 0.0030 C.3 1 UNK1 0.0279 3 C2 -1.4626 -0.5505 -0.0132 C.3 1 UNK1 -0.0541 4 C3 0.7221 -0.5059 -1.2358 C.3 1 UNK1 0.1122 5 N 0.9815 -1.9381 -1.1436 N.2 1 UNK1 -0.1150 6 C4 0.9813 -2.5980 -0.0317 C.cat 1 UNK1 0.3875 7 N1 0.7130 -1.9996 1.1778 N.pl3 1 UNK1 -0.2362 8 C5 0.7006 -0.5304 1.2518 C.3 1 UNK1 0.0661 9 N2 1.2584 -3.9458 -0.0591 N.pl3 1 UNK1 -0.1179 10 N3 1.5345 -4.5796 -1.2776 N.2 1 UNK1 -0.1207 11 C6 1.8997 -5.8416 -1.2938 C.2 1 UNK1 0.0968 12 C7 2.0729 -6.5405 -2.5761 C.2 1 UNK1 -0.0330 13 C8 1.8575 -5.8880 -3.7321 C.2 1 UNK1 -0.0525 14 C9 2.0310 -6.5882 -5.0165 C.ar 1 UNK1 -0.0249 15 C10 2.4140 -7.9323 -5.0376 C.ar 1 UNK1 -0.0541 16 C11 2.5745 -8.5811 -6.2439 C.ar 1 UNK1 -0.0496 17 C12 2.3578 -7.9045 -7.4316 C.ar 1 UNK1 0.0548 18 C13 1.9790 -6.5735 -7.4187 C.ar 1 UNK1 -0.0496 19 C14 1.8080 -5.9132 -6.2201 C.ar 1 UNK1 -0.0541 20 C15 2.5359 -8.6206 -8.7456 C.3 1 UNK1 0.4174 21 F 1.3228 -9.2039 -9.1269 F 1 UNK1 -0.1659 22 F1 2.9416 -7.7064 -9.7237 F 1 UNK1 -0.1659 23 F2 3.5086 -9.6164 -8.6059 F 1 UNK1 -0.1659 24 C16 2.1353 -6.5551 -0.0296 C.2 1 UNK1 -0.0330 25 C17 2.4032 -7.8730 -0.0412 C.2 1 UNK1 -0.0525 26 C18 2.5269 -8.6106 1.2279 C.ar 1 UNK1 -0.0249 27 C19 2.3607 -7.9454 2.4460 C.ar 1 UNK1 -0.0541 28 C20 2.4780 -8.6427 3.6300 C.ar 1 UNK1 -0.0496 29 C21 2.7599 -9.9974 3.6142 C.ar 1 UNK1 0.0548 30 C22 2.9262 -10.6628 2.4122 C.ar 1 UNK1 -0.0496 31 C23 2.8053 -9.9804 1.2199 C.ar 1 UNK1 -0.0541 32 C24 2.8869 -10.7519 4.9126 C.3 1 UNK1 0.4174 33 F3 1.6352 -11.2537 5.2847 F 1 UNK1 -0.1659 34 F4 3.7848 -11.8124 4.7497 F 1 UNK1 -0.1659 35 F5 3.3588 -9.8901 5.9085 F 1 UNK1 -0.1659 36 H -0.5797 1.8565 0.8837 H 1 UNK1 0.0237 37 H1 -0.5468 1.8725 -0.8633 H 1 UNK1 0.0237 38 H2 0.9495 1.8877 0.0389 H 1 UNK1 0.0237 39 H3 -1.9831 -0.2036 0.8549 H 1 UNK1 0.0237 40 H4 -1.4430 -1.6203 -0.0136 H 1 UNK1 0.0237 41 H5 -1.9637 -0.2027 -0.8923 H 1 UNK1 0.0237 42 H6 1.6531 0.0159 -1.3123 H 1 UNK1 0.0699 43 H7 0.1210 -0.3191 -2.1011 H 1 UNK1 0.0699 44 H8 0.5328 -2.5440 1.9781 H 1 UNK1 0.2445 45 H9 0.1855 -0.2129 2.1343 H 1 UNK1 0.0639 46 H10 1.6982 -0.1455 1.2924 H 1 UNK1 0.0639 47 H11 1.2626 -4.4646 0.7776 H 1 UNK1 0.2779 48 H12 2.3598 -7.5317 -2.5888 H 1 UNK1 0.0640 49 H13 1.5707 -4.8967 -3.7194 H 1 UNK1 0.0624 50 H14 2.5763 -8.4379 -4.1527 H 1 UNK1 0.0624 51 H15 2.8569 -9.5736 -6.2610 H 1 UNK1 0.0623 52 H16 1.8241 -6.0738 -8.3083 H 1 UNK1 0.0623 53 H17 1.5162 -4.9234 -6.2118 H 1 UNK1 0.0624 54 H18 2.0951 -6.0445 0.8664 H 1 UNK1 0.0640 55 H19 2.5221 -8.3675 -0.9392 H 1 UNK1 0.0624 56 H20 2.1508 -6.9351 2.4593 H 1 UNK1 0.0624 57 H21 2.3552 -8.1530 4.5301 H 1 UNK1 0.0623 58 H22 3.1412 -11.6721 2.4081 H 1 UNK1 0.0623 59 H23 2.9201 -10.4798 0.3241 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 6 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 11 12 1 13 11 24 1 14 12 13 2 15 13 14 1 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 19 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 24 25 2 27 25 26 1 28 26 31 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 32 33 1 36 32 34 1 37 32 35 1 38 1 36 1 39 1 37 1 40 1 38 1 41 3 39 1 42 3 40 1 43 3 41 1 44 4 42 1 45 4 43 1 46 7 44 1 47 8 45 1 48 8 46 1 49 9 47 1 50 12 48 1 51 13 49 1 52 15 50 1 53 16 51 1 54 18 52 1 55 19 53 1 56 24 54 1 57 25 55 1 58 27 56 1 59 28 57 1 60 30 58 1 61 31 59 1 @MOLECULE FDBD02338 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0978 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0280 4 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4582 5 C3 -1.5587 -1.6843 -0.5933 C.2 1 UNK1 0.3480 6 O1 -0.6359 -2.2814 -1.1156 O.2 1 UNK1 -0.2446 7 C4 -2.8642 -2.2341 -0.6208 C.2 1 UNK1 0.1622 8 C5 -3.0930 -3.4666 -1.2502 C.2 1 UNK1 0.0619 9 S -1.8607 -4.4321 -2.0314 S.3 1 UNK1 -0.1166 10 C6 -2.7950 -5.8491 -2.6180 C.3 1 UNK1 0.0082 11 C7 -4.2583 -5.7560 -2.2682 C.3 1 UNK1 0.0082 12 S1 -4.6495 -4.2583 -1.3580 S.3 1 UNK1 -0.1166 13 C8 -3.9386 -1.5389 -0.0127 C.2 1 UNK1 0.3480 14 O2 -5.0599 -2.0112 -0.0364 O.2 1 UNK1 -0.2446 15 O3 -3.7184 -0.3533 0.5927 O.3 1 UNK1 -0.4582 16 C9 -4.8474 0.2921 1.1851 C.3 1 UNK1 0.0978 17 C10 -4.9888 -0.1609 2.6396 C.3 1 UNK1 -0.0280 18 C11 -4.6495 1.8086 1.1401 C.3 1 UNK1 -0.0280 19 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0265 20 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0265 21 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0265 22 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0728 23 H4 0.2413 -0.1658 2.1218 H 1 UNK1 0.0265 24 H5 1.7459 -0.1405 1.2339 H 1 UNK1 0.0265 25 H6 0.7566 -1.5808 1.2356 H 1 UNK1 0.0265 26 H7 -2.3911 -6.7349 -2.1741 H 1 UNK1 0.0388 27 H8 -2.7151 -5.8742 -3.6847 H 1 UNK1 0.0388 28 H9 -4.5229 -6.6017 -1.6685 H 1 UNK1 0.0388 29 H10 -4.8123 -5.7361 -3.1834 H 1 UNK1 0.0388 30 H11 -5.7323 0.0316 0.6429 H 1 UNK1 0.0728 31 H12 -4.1039 0.0996 3.1819 H 1 UNK1 0.0265 32 H13 -5.1272 -1.2214 2.6710 H 1 UNK1 0.0265 33 H14 -5.8342 0.3224 3.0831 H 1 UNK1 0.0265 34 H15 -3.7646 2.0691 1.6823 H 1 UNK1 0.0265 35 H16 -5.4948 2.2919 1.5837 H 1 UNK1 0.0265 36 H17 -4.5507 2.1254 0.1229 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 7 13 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE FDBD02339 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5919 -0.1609 -0.8481 C.3 1 UNK1 -0.0601 2 C1 0.9206 -1.4756 -0.4457 C.3 1 UNK1 -0.0157 3 C2 1.3822 -1.8741 0.9324 C.2 1 UNK1 0.0378 4 N 0.5355 -1.9136 1.9133 N.2 1 UNK1 -0.1583 5 N1 0.9306 -2.2547 3.0930 N.2 1 UNK1 -0.1487 6 C3 0.0713 -2.2949 4.0885 C.2 1 UNK1 0.1004 7 C4 -1.3678 -2.0775 3.8318 C.ar 1 UNK1 0.0028 8 C5 -2.1405 -1.3520 4.7411 C.ar 1 UNK1 -0.0511 9 C6 -3.4827 -1.1526 4.4960 C.ar 1 UNK1 -0.0428 10 C7 -4.0649 -1.6706 3.3508 C.ar 1 UNK1 0.0410 11 C8 -3.3040 -2.3914 2.4453 C.ar 1 UNK1 -0.0428 12 C9 -1.9593 -2.5918 2.6759 C.ar 1 UNK1 -0.0511 13 Cl -5.7555 -1.4158 3.0495 Cl 1 UNK1 -0.0835 14 C10 0.5448 -2.5571 5.4624 C.ar 1 UNK1 0.0029 15 C11 -0.3728 -2.8403 6.4777 C.ar 1 UNK1 -0.0489 16 C12 0.0732 -3.0848 7.7578 C.ar 1 UNK1 -0.0164 17 C13 1.4333 -3.0497 8.0404 C.ar 1 UNK1 0.1564 18 C14 2.3491 -2.7685 7.0338 C.ar 1 UNK1 -0.0164 19 C15 1.9121 -2.5285 5.7498 C.ar 1 UNK1 -0.0489 20 O 1.8687 -3.2904 9.3038 O.3 1 UNK1 -0.3463 21 S 2.1627 -4.7563 9.5885 S.O2 1 UNK1 0.1178 22 O1 2.3386 -4.8112 10.9975 O.2 1 UNK1 -0.1370 23 O2 1.1005 -5.4562 8.9551 O.2 1 UNK1 -0.1370 24 C16 3.7326 -5.0766 8.7380 C.3 1 UNK1 0.0920 25 C17 2.8279 -2.2266 1.1702 C.3 1 UNK1 -0.0245 26 H 1.2642 0.1220 -1.8266 H 1 UNK1 0.0233 27 H1 2.6542 -0.2891 -0.8510 H 1 UNK1 0.0233 28 H2 1.3268 0.6038 -0.1482 H 1 UNK1 0.0233 29 H3 1.1857 -2.2403 -1.1456 H 1 UNK1 0.0323 30 H4 -0.1417 -1.3474 -0.4428 H 1 UNK1 0.0323 31 H5 -1.7078 -0.9659 5.5948 H 1 UNK1 0.0625 32 H6 -4.0546 -0.6164 5.1671 H 1 UNK1 0.0632 33 H7 -3.7443 -2.7793 1.5963 H 1 UNK1 0.0632 34 H8 -1.3912 -3.1207 1.9958 H 1 UNK1 0.0625 35 H9 -1.3831 -2.8662 6.2687 H 1 UNK1 0.0625 36 H10 -0.6037 -3.2944 8.5081 H 1 UNK1 0.0655 37 H11 3.3581 -2.7394 7.2486 H 1 UNK1 0.0655 38 H12 2.5934 -2.3279 5.0011 H 1 UNK1 0.0625 39 H13 4.5193 -4.5422 9.2283 H 1 UNK1 0.0499 40 H14 3.6602 -4.7514 7.7212 H 1 UNK1 0.0499 41 H15 3.9443 -6.1252 8.7629 H 1 UNK1 0.0499 42 H16 3.3721 -2.1383 0.2531 H 1 UNK1 0.0290 43 H17 2.8954 -3.2322 1.5295 H 1 UNK1 0.0290 44 H18 3.2428 -1.5596 1.8968 H 1 UNK1 0.0290 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 25 1 5 4 5 1 6 5 6 2 7 6 7 1 8 6 14 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 19 ar 23 20 21 1 24 21 22 2 25 21 23 2 26 21 24 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 19 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE FDBD02340 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0151 1.9019 -0.8253 C.3 1 UNK1 -0.0559 2 C1 -1.0112 0.3787 -0.6807 C.3 1 UNK1 -0.0092 3 C2 -0.6166 0.0032 0.7490 C.3 1 UNK1 -0.0559 4 C3 -2.4085 -0.1659 -0.9839 C.3 1 UNK1 -0.0559 5 C4 -0.0198 -0.2152 -1.6479 C.ar 1 UNK1 0.0003 6 C5 0.7075 0.6046 -2.4717 C.ar 1 UNK1 -0.0474 7 C6 1.6294 0.0505 -3.3710 C.ar 1 UNK1 -0.0224 8 C7 2.4100 0.9210 -4.2537 C.2 1 UNK1 -0.0268 9 C8 2.7505 2.1906 -3.8433 C.2 1 UNK1 0.1287 10 C9 3.3790 3.0946 -4.7589 C.1 1 UNK1 0.1102 11 N 3.8776 3.8118 -5.4852 N.1 1 UNK1 -0.1901 12 C10 2.4761 2.6068 -2.5009 C.1 1 UNK1 0.1102 13 N1 2.2584 2.9369 -1.4359 N.1 1 UNK1 -0.1901 14 C11 1.8017 -1.3400 -3.4219 C.ar 1 UNK1 -0.0474 15 C12 1.0686 -2.1495 -2.5930 C.ar 1 UNK1 0.0003 16 C13 0.1596 -1.5935 -1.6990 C.ar 1 UNK1 0.1242 17 O -0.5632 -2.3998 -0.8811 O.3 1 UNK1 -0.5062 18 C14 1.2525 -3.6443 -2.6464 C.3 1 UNK1 -0.0092 19 C15 2.3061 -3.9912 -3.7002 C.3 1 UNK1 -0.0559 20 C16 1.7136 -4.1505 -1.2782 C.3 1 UNK1 -0.0559 21 C17 -0.0755 -4.3087 -3.0150 C.3 1 UNK1 -0.0559 22 H -1.7190 2.3236 -0.1386 H 1 UNK1 0.0238 23 H1 -1.2911 2.1645 -1.8252 H 1 UNK1 0.0238 24 H2 -0.0379 2.2828 -0.6133 H 1 UNK1 0.0238 25 H3 -1.3205 0.4249 1.4357 H 1 UNK1 0.0238 26 H4 0.3606 0.3841 0.9610 H 1 UNK1 0.0238 27 H5 -0.6139 -1.0620 0.8502 H 1 UNK1 0.0238 28 H6 -3.1124 0.2558 -0.2972 H 1 UNK1 0.0238 29 H7 -2.4058 -1.2311 -0.8828 H 1 UNK1 0.0238 30 H8 -2.6845 0.0968 -1.9838 H 1 UNK1 0.0238 31 H9 0.5766 1.6274 -2.4299 H 1 UNK1 0.0627 32 H10 2.7047 0.5827 -5.1831 H 1 UNK1 0.0643 33 H11 2.4789 -1.7533 -4.0819 H 1 UNK1 0.0627 34 H12 -1.1761 -2.0273 -0.2781 H 1 UNK1 0.2922 35 H13 3.2348 -3.5266 -3.4424 H 1 UNK1 0.0238 36 H14 1.9836 -3.6371 -4.6570 H 1 UNK1 0.0238 37 H15 2.4367 -5.0525 -3.7381 H 1 UNK1 0.0238 38 H16 2.6423 -3.6858 -1.0204 H 1 UNK1 0.0238 39 H17 1.8442 -5.2118 -1.3160 H 1 UNK1 0.0238 40 H18 0.9768 -3.9079 -0.5413 H 1 UNK1 0.0238 41 H19 -0.3979 -3.9547 -3.9719 H 1 UNK1 0.0238 42 H20 -0.8124 -4.0661 -2.2781 H 1 UNK1 0.0238 43 H21 0.0551 -5.3700 -3.0528 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 16 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 7 14 ar 10 8 9 2 11 9 10 1 12 9 12 1 13 10 11 3 14 12 13 3 15 14 15 ar 16 15 16 ar 17 15 18 1 18 16 17 1 19 18 19 1 20 18 20 1 21 18 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 3 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 4 30 1 31 6 31 1 32 8 32 1 33 14 33 1 34 17 34 1 35 19 35 1 36 19 36 1 37 19 37 1 38 20 38 1 39 20 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 @MOLECULE FDBD02341 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1724 1.1552 0.2469 C.ar 1 UNK1 -0.0606 2 C1 1.2996 1.9375 0.1033 C.ar 1 UNK1 -0.0528 3 C2 2.5653 1.3675 0.2569 C.ar 1 UNK1 -0.0014 4 C3 2.6801 0.0075 0.5552 C.ar 1 UNK1 -0.0412 5 C4 1.5446 -0.7624 0.6960 C.ar 1 UNK1 0.0554 6 C5 0.2937 -0.1909 0.5423 C.ar 1 UNK1 -0.0501 7 C6 1.6664 -2.2296 1.0178 C.3 1 UNK1 0.4174 8 F 1.6739 -2.4035 2.4059 F 1 UNK1 -0.1659 9 F1 0.5810 -2.9194 0.4672 F 1 UNK1 -0.1659 10 F2 2.8574 -2.7279 0.4789 F 1 UNK1 -0.1659 11 C7 3.7751 2.1973 0.1044 C.2 1 UNK1 0.0708 12 N 4.9433 1.6940 0.3592 N.2 1 UNK1 -0.1827 13 N1 6.0935 2.4784 0.2023 N.am 1 UNK1 -0.1903 14 C8 7.3119 1.9323 0.3860 C.2 1 UNK1 0.3234 15 O 8.3102 2.6132 0.2498 O.2 1 UNK1 -0.2507 16 N2 7.4238 0.6315 0.7206 N.am 1 UNK1 -0.2681 17 C9 8.6814 0.0909 1.0204 C.ar 1 UNK1 0.0350 18 C10 8.9656 -1.2286 0.6952 C.ar 1 UNK1 -0.0370 19 C11 10.2051 -1.7607 0.9910 C.ar 1 UNK1 -0.0179 20 C12 11.1661 -0.9772 1.6130 C.ar 1 UNK1 0.1301 21 C13 10.8828 0.3412 1.9382 C.ar 1 UNK1 -0.0179 22 C14 9.6456 0.8763 1.6378 C.ar 1 UNK1 -0.0370 23 O1 12.3862 -1.5019 1.9044 O.3 1 UNK1 -0.4057 24 C15 13.3275 -0.6385 2.5451 C.3 1 UNK1 0.5752 25 F3 12.8040 -0.2029 3.7672 F 1 UNK1 -0.1328 26 F4 14.5203 -1.3341 2.7701 F 1 UNK1 -0.1328 27 F5 13.5797 0.4667 1.7253 F 1 UNK1 -0.1328 28 C16 3.6542 3.6299 -0.3475 C.3 1 UNK1 0.0169 29 C17 3.7405 3.6914 -1.8508 C.ar 1 UNK1 -0.0414 30 C18 4.9771 3.7652 -2.4671 C.ar 1 UNK1 -0.0570 31 C19 5.0634 3.8218 -3.8427 C.ar 1 UNK1 -0.0441 32 C20 3.8991 3.8039 -4.6134 C.ar 1 UNK1 0.0518 33 C21 2.6545 3.7288 -3.9848 C.ar 1 UNK1 -0.0441 34 C22 2.5830 3.6680 -2.6085 C.ar 1 UNK1 -0.0570 35 C23 3.9811 3.8629 -6.0418 C.1 1 UNK1 0.0992 36 N3 4.0462 3.9096 -7.1750 N.1 1 UNK1 -0.1909 37 H -0.8071 1.5956 0.1329 H 1 UNK1 0.0618 38 H1 1.2035 2.9881 -0.1277 H 1 UNK1 0.0624 39 H2 3.6558 -0.4398 0.6750 H 1 UNK1 0.0629 40 H3 -0.5922 -0.7987 0.6533 H 1 UNK1 0.0623 41 H4 6.0129 3.4146 -0.0385 H 1 UNK1 0.1788 42 H5 6.6339 0.0696 0.7539 H 1 UNK1 0.1564 43 H6 8.2173 -1.8388 0.2113 H 1 UNK1 0.0637 44 H7 10.4262 -2.7872 0.7384 H 1 UNK1 0.0655 45 H8 11.6314 0.9506 2.4225 H 1 UNK1 0.0655 46 H9 9.4253 1.9029 1.8907 H 1 UNK1 0.0637 47 H10 2.6957 4.0339 -0.0218 H 1 UNK1 0.0377 48 H11 4.4628 4.2175 0.0872 H 1 UNK1 0.0377 49 H12 5.8768 3.7789 -1.8698 H 1 UNK1 0.0621 50 H13 6.0292 3.8801 -4.3225 H 1 UNK1 0.0630 51 H14 1.7501 3.7147 -4.5749 H 1 UNK1 0.0630 52 H15 1.6211 3.6095 -2.1211 H 1 UNK1 0.0621 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 7 1 12 6 40 1 13 7 8 1 14 7 9 1 15 7 10 1 16 11 12 2 17 11 28 1 18 12 13 1 19 13 14 am 20 13 41 1 21 14 15 2 22 14 16 am 23 16 17 1 24 16 42 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 43 1 29 19 20 ar 30 19 44 1 31 20 21 ar 32 20 23 1 33 21 22 ar 34 21 45 1 35 22 46 1 36 23 24 1 37 24 25 1 38 24 26 1 39 24 27 1 40 28 29 1 41 28 47 1 42 28 48 1 43 29 34 ar 44 29 30 ar 45 30 31 ar 46 30 49 1 47 31 32 ar 48 31 50 1 49 32 33 ar 50 32 35 1 51 33 34 ar 52 33 51 1 53 34 52 1 54 35 36 3 @MOLECULE FDBD02342 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0249 1.5103 0.1287 C.ar 1 UNK1 -0.0269 2 C1 1.2420 2.0432 -0.2545 C.ar 1 UNK1 0.0588 3 C2 2.3292 1.2151 -0.4623 C.ar 1 UNK1 -0.0179 4 C3 2.2062 -0.1510 -0.2878 C.ar 1 UNK1 0.1490 5 C4 0.9895 -0.6940 0.0967 C.ar 1 UNK1 0.0767 6 C5 -0.1076 0.1418 0.3059 C.ar 1 UNK1 0.0572 7 N -1.3401 -0.4003 0.6951 N.am 1 UNK1 -0.2788 8 C6 -2.2073 0.3428 1.4108 C.2 1 UNK1 0.2926 9 O -1.9423 1.4963 1.6763 O.2 1 UNK1 -0.2687 10 C7 -3.5062 -0.2595 1.8812 C.3 1 UNK1 0.3814 11 C8 -4.5371 0.8515 2.0909 C.3 1 UNK1 0.3101 12 F -5.7429 0.2924 2.5276 F 1 UNK1 -0.2022 13 F1 -4.0645 1.7507 3.0528 F 1 UNK1 -0.2022 14 F2 -3.9787 -1.1586 0.9193 F 1 UNK1 -0.1890 15 F3 -3.2968 -0.9352 3.0882 F 1 UNK1 -0.1890 16 N1 0.8625 -2.0759 0.2734 N.pl3 1 UNK1 -0.3548 17 N2 3.3730 -1.0338 -0.5120 N.pl3 1 UNK1 0.0583 18 O1 4.4850 -0.6716 -0.1719 O.2 1 UNK1 -0.1261 19 O2 3.2210 -2.1225 -1.0366 O.2 1 UNK1 -0.1261 20 C9 1.3835 3.5312 -0.4465 C.3 1 UNK1 0.4175 21 F4 1.7688 4.1228 0.7613 F 1 UNK1 -0.1659 22 F5 2.3546 3.7854 -1.4210 F 1 UNK1 -0.1659 23 F6 0.1584 4.0669 -0.8582 F 1 UNK1 -0.1659 24 H -0.8212 2.1607 0.2942 H 1 UNK1 0.0642 25 H1 3.2774 1.6364 -0.7622 H 1 UNK1 0.0646 26 H2 -1.5689 -1.3104 0.4495 H 1 UNK1 0.1550 27 H3 -4.7002 1.3780 1.1505 H 1 UNK1 0.1087 28 H4 1.6206 -2.6578 0.1073 H 1 UNK1 0.1424 29 H5 0.0163 -2.4522 0.5621 H 1 UNK1 0.1424 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 am 14 7 26 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 14 1 19 10 15 1 20 11 12 1 21 11 13 1 22 11 27 1 23 16 28 1 24 16 29 1 25 17 18 2 26 17 19 2 27 20 21 1 28 20 22 1 29 20 23 1 @MOLECULE FDBD02343 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 0.0333 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.3046 3 O 1.0565 -0.5939 -0.0112 O.2 1 UNK1 -0.2511 4 O1 -1.1511 -0.6910 0.0093 O.3 1 UNK1 -0.4524 5 C2 -1.0555 -2.1398 0.0006 C.3 1 UNK1 0.1743 6 C3 -2.2433 -2.7259 0.7193 C.ar 1 UNK1 -0.0017 7 C4 -3.4991 -2.1752 0.5417 C.ar 1 UNK1 -0.0535 8 C5 -4.5892 -2.7115 1.2006 C.ar 1 UNK1 -0.0416 9 C6 -4.4244 -3.8004 2.0379 C.ar 1 UNK1 0.0593 10 C7 -3.1671 -4.3521 2.2153 C.ar 1 UNK1 0.0596 11 C8 -2.0778 -3.8172 1.5510 C.ar 1 UNK1 -0.0352 12 Cl -2.9585 -5.7181 3.2662 Cl 1 UNK1 -0.0820 13 Cl1 -5.7933 -4.4741 2.8662 Cl 1 UNK1 -0.0820 14 C9 -1.0357 -2.6409 -1.4448 C.3 1 UNK1 0.2310 15 Cl2 0.3855 -1.9396 -2.3046 Cl 1 UNK1 -0.0790 16 Cl3 -0.9169 -4.4400 -1.4556 Cl 1 UNK1 -0.0790 17 Cl4 -2.5522 -2.1337 -2.2776 Cl 1 UNK1 -0.0790 18 H 0.9854 1.8732 0.0027 H 1 UNK1 0.0342 19 H1 -0.5193 1.8478 0.8906 H 1 UNK1 0.0342 20 H2 -0.5359 1.8572 -0.8566 H 1 UNK1 0.0342 21 H3 -0.1555 -2.4409 0.4948 H 1 UNK1 0.0829 22 H4 -3.6225 -1.3632 -0.0832 H 1 UNK1 0.0622 23 H5 -5.5261 -2.2997 1.0680 H 1 UNK1 0.0633 24 H6 -1.1417 -4.2331 1.6765 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 5 14 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 10 12 1 15 14 15 1 16 14 16 1 17 14 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 5 21 1 22 7 22 1 23 8 23 1 24 11 24 1 @MOLECULE FDBD02344 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0723 1.7012 -0.0188 C.3 1 UNK1 -0.0560 2 C1 0.1951 0.1779 0.0546 C.3 1 UNK1 -0.0127 3 C2 1.0137 -0.2090 1.2879 C.3 1 UNK1 -0.0560 4 C3 -1.2002 -0.4421 0.1535 C.3 1 UNK1 -0.0560 5 C4 0.8840 -0.3308 -1.1855 C.ar 1 UNK1 -0.0420 6 C5 0.2334 -1.2171 -2.0233 C.ar 1 UNK1 -0.0578 7 C6 0.8654 -1.6837 -3.1608 C.ar 1 UNK1 -0.0575 8 C7 2.1478 -1.2637 -3.4606 C.ar 1 UNK1 -0.0372 9 C8 2.7981 -0.3767 -2.6232 C.ar 1 UNK1 -0.0575 10 C9 2.1645 0.0933 -1.4880 C.ar 1 UNK1 -0.0578 11 C10 2.8371 -1.7731 -4.7001 C.3 1 UNK1 0.0235 12 S 2.4761 -0.6691 -6.0882 S.3 1 UNK1 -0.1171 13 C11 3.4993 -1.3913 -7.3276 C.2 1 UNK1 0.0602 14 C12 3.2271 -2.6906 -7.8082 C.2 1 UNK1 0.1087 15 N 3.9828 -3.2263 -8.7249 N.2 1 UNK1 -0.0081 16 N1 5.0761 -2.5330 -9.2542 N.am 1 UNK1 -0.0151 17 C13 5.3728 -1.2904 -8.8255 C.2 1 UNK1 0.4523 18 O 6.3292 -0.6910 -9.2929 O.2 1 UNK1 -0.2105 19 C14 4.5741 -0.6877 -7.8436 C.2 1 UNK1 0.1720 20 Cl 4.9346 0.9123 -7.2747 Cl 1 UNK1 -0.0717 21 C15 5.9064 -3.1635 -10.2835 C.3 1 UNK1 0.1845 22 C16 5.3636 -4.5604 -10.5915 C.3 1 UNK1 0.0020 23 C17 5.8762 -2.3128 -11.5548 C.3 1 UNK1 0.0020 24 C18 7.3465 -3.2757 -9.7790 C.3 1 UNK1 0.0020 25 H -0.4168 2.0624 0.8616 H 1 UNK1 0.0238 26 H1 -0.5002 1.9717 -0.8813 H 1 UNK1 0.0238 27 H2 1.0481 2.1348 -0.0881 H 1 UNK1 0.0238 28 H3 0.5246 0.1522 2.1683 H 1 UNK1 0.0238 29 H4 1.9895 0.2245 1.2187 H 1 UNK1 0.0238 30 H5 1.0996 -1.2743 1.3392 H 1 UNK1 0.0238 31 H6 -1.6894 -0.0810 1.0339 H 1 UNK1 0.0238 32 H7 -1.1143 -1.5074 0.2047 H 1 UNK1 0.0238 33 H8 -1.7727 -0.1715 -0.7090 H 1 UNK1 0.0238 34 H9 -0.7241 -1.5305 -1.7996 H 1 UNK1 0.0621 35 H10 0.3798 -2.3456 -3.7862 H 1 UNK1 0.0621 36 H11 3.7566 -0.0654 -2.8455 H 1 UNK1 0.0621 37 H12 2.6474 0.7607 -0.8664 H 1 UNK1 0.0621 38 H13 2.4834 -2.7574 -4.9259 H 1 UNK1 0.0428 39 H14 3.8937 -1.8032 -4.5338 H 1 UNK1 0.0428 40 H15 2.4249 -3.2193 -7.4313 H 1 UNK1 0.0901 41 H16 4.3565 -4.4819 -10.9443 H 1 UNK1 0.0297 42 H17 5.3847 -5.1553 -9.7024 H 1 UNK1 0.0297 43 H18 5.9700 -5.0209 -11.3432 H 1 UNK1 0.0297 44 H19 4.8691 -2.2343 -11.9076 H 1 UNK1 0.0297 45 H20 6.4826 -2.7733 -12.3066 H 1 UNK1 0.0297 46 H21 6.2558 -1.3359 -11.3393 H 1 UNK1 0.0297 47 H22 7.3676 -3.8706 -8.8899 H 1 UNK1 0.0297 48 H23 7.7261 -2.2988 -9.5635 H 1 UNK1 0.0297 49 H24 7.9529 -3.7362 -10.5308 H 1 UNK1 0.0297 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 11 12 1 13 12 13 1 14 13 19 2 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 am 19 16 21 1 20 17 18 2 21 17 19 1 22 19 20 1 23 21 22 1 24 21 23 1 25 21 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 3 29 1 31 3 30 1 32 4 31 1 33 4 32 1 34 4 33 1 35 6 34 1 36 7 35 1 37 9 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 14 40 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 @MOLECULE FDBD02345 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0157 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0943 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4762 4 C2 -1.4981 -1.8460 0.0064 C.ar 1 UNK1 0.2147 5 C3 -2.7774 -2.3874 0.0100 C.ar 1 UNK1 0.0005 6 C4 -2.9264 -3.7631 0.0036 C.ar 1 UNK1 -0.0436 7 C5 -1.7845 -4.5527 -0.0061 C.ar 1 UNK1 0.0731 8 C6 -0.5443 -3.9465 -0.0091 C.ar 1 UNK1 0.0430 9 N -0.4341 -2.6314 -0.0079 N.ar 1 UNK1 -0.2208 10 C7 -1.8978 -6.0554 -0.0128 C.3 1 UNK1 0.4188 11 F -1.9396 -6.5140 -1.3338 F 1 UNK1 -0.1658 12 F1 -0.7904 -6.6094 0.6383 F 1 UNK1 -0.1658 13 F2 -3.0684 -6.4378 0.6509 F 1 UNK1 -0.1658 14 C8 1.4167 2.0553 -0.0004 C.3 1 UNK1 0.0928 15 O1 1.3973 3.4842 0.0074 O.3 1 UNK1 -0.4889 16 C9 2.6008 4.1182 -0.0007 C.ar 1 UNK1 0.1572 17 C10 3.2289 4.4301 1.1967 C.ar 1 UNK1 0.0874 18 C11 4.4520 5.0745 1.1881 C.ar 1 UNK1 0.0021 19 C12 5.0513 5.4092 -0.0171 C.ar 1 UNK1 0.1240 20 C13 4.4235 5.0980 -1.2140 C.ar 1 UNK1 0.0021 21 C14 3.2033 4.4481 -1.2063 C.ar 1 UNK1 0.0874 22 Cl 2.4177 4.0586 -2.7045 Cl 1 UNK1 -0.0796 23 O2 6.2543 6.0430 -0.0252 O.3 1 UNK1 -0.4878 24 C15 6.8133 6.3576 -1.3021 C.3 1 UNK1 0.1102 25 C16 8.1374 7.0521 -1.1136 C.2 1 UNK1 -0.0174 26 C17 9.1729 6.6999 -1.8405 C.2 1 UNK1 0.1058 27 Cl1 9.0165 5.4345 -3.0186 Cl 1 UNK1 -0.0707 28 Cl2 10.6982 7.4999 -1.6233 Cl 1 UNK1 -0.0707 29 Cl3 2.4787 4.0118 2.7053 Cl 1 UNK1 -0.0796 30 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0331 31 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0331 32 H2 0.5196 -0.3585 0.8688 H 1 UNK1 0.0698 33 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0698 34 H4 -3.6057 -1.7718 0.0173 H 1 UNK1 0.0671 35 H5 -3.8649 -4.1923 0.0060 H 1 UNK1 0.0625 36 H6 0.3075 -4.5291 -0.0123 H 1 UNK1 0.0836 37 H7 1.9176 1.7102 -0.8807 H 1 UNK1 0.0697 38 H8 1.9342 1.7008 0.8665 H 1 UNK1 0.0697 39 H9 4.9192 5.3065 2.0786 H 1 UNK1 0.0670 40 H10 4.8673 5.3516 -2.1105 H 1 UNK1 0.0670 41 H11 6.1454 7.0017 -1.8349 H 1 UNK1 0.0742 42 H12 6.9597 5.4559 -1.8593 H 1 UNK1 0.0742 43 H13 8.2304 7.8044 -0.4133 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 1 13 10 12 1 14 10 13 1 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 17 29 1 21 18 19 ar 22 19 20 ar 23 19 23 1 24 20 21 ar 25 21 22 1 26 23 24 1 27 24 25 1 28 25 26 2 29 26 27 1 30 26 28 1 31 1 30 1 32 1 31 1 33 2 32 1 34 2 33 1 35 5 34 1 36 6 35 1 37 8 36 1 38 14 37 1 39 14 38 1 40 18 39 1 41 20 40 1 42 24 41 1 43 24 42 1 44 25 43 1 @MOLECULE FDBD02346 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1400 1.4269 -1.4493 C.3 1 UNK1 0.0131 2 C1 0.1297 -0.0535 -1.1678 C.2 1 UNK1 0.2243 3 O 1.1754 -0.6561 -1.0536 O.2 1 UNK1 -0.2751 4 N -1.0421 -0.7076 -1.0429 N.am 1 UNK1 -0.1930 5 C2 -1.0187 -2.0972 -0.8930 C.ar 1 UNK1 0.0502 6 C3 0.1851 -2.7883 -0.8731 C.ar 1 UNK1 -0.0391 7 C4 0.1869 -4.1615 -0.7236 C.ar 1 UNK1 -0.0532 8 C5 -1.0044 -4.8517 -0.5935 C.ar 1 UNK1 0.0073 9 C6 -2.2076 -4.1669 -0.6126 C.ar 1 UNK1 -0.0485 10 C7 -2.2116 -2.7990 -0.7615 C.ar 1 UNK1 -0.0063 11 C8 -3.5036 -2.0156 -0.7867 C.3 1 UNK1 0.0592 12 N1 -3.3953 -0.5559 -0.9503 N.am 1 UNK1 -0.2154 13 C9 -2.1769 0.0033 -1.0625 C.2 1 UNK1 0.3296 14 O1 -2.1030 1.2089 -1.1965 O.2 1 UNK1 -0.2503 15 N2 -4.5183 0.2211 -0.9832 N.3 1 UNK1 -0.2320 16 C10 -4.6892 0.9530 0.2790 C.3 1 UNK1 0.0404 17 C11 -5.9353 1.7973 0.2053 C.ar 1 UNK1 -0.0139 18 C12 -5.8753 3.0971 -0.2741 C.ar 1 UNK1 -0.0544 19 C13 -7.0468 3.8367 -0.3238 C.ar 1 UNK1 -0.0433 20 C14 -8.2273 3.2581 0.1032 C.ar 1 UNK1 0.0276 21 N3 -8.2467 2.0191 0.5537 N.ar 1 UNK1 -0.2629 22 C15 -7.1530 1.2841 0.6094 C.ar 1 UNK1 0.0320 23 C16 -0.9930 -6.3499 -0.4313 C.3 1 UNK1 0.3230 24 C17 -0.5199 -6.7066 0.9794 C.3 1 UNK1 0.4362 25 F -1.3145 -6.0421 1.9197 F 1 UNK1 -0.1666 26 F1 -0.6268 -8.0882 1.1717 F 1 UNK1 -0.1666 27 F2 0.8141 -6.3157 1.1366 F 1 UNK1 -0.1666 28 C18 -2.4051 -6.8972 -0.6492 C.3 1 UNK1 0.4362 29 F3 -2.8950 -6.4468 -1.8798 F 1 UNK1 -0.1666 30 F4 -2.3689 -8.2958 -0.6454 F 1 UNK1 -0.1666 31 F5 -3.2425 -6.4496 0.3782 F 1 UNK1 -0.1666 32 F6 -0.1239 -6.9142 -1.3712 F 1 UNK1 -0.2177 33 H 1.1512 1.7704 -1.5151 H 1 UNK1 0.0323 34 H1 -0.3616 1.9439 -0.6581 H 1 UNK1 0.0323 35 H2 -0.3623 1.6175 -2.3746 H 1 UNK1 0.0323 36 H3 1.0765 -2.2774 -0.9698 H 1 UNK1 0.0636 37 H4 1.0819 -4.6751 -0.7089 H 1 UNK1 0.0622 38 H5 -3.0976 -4.6802 -0.5156 H 1 UNK1 0.0625 39 H6 -4.0117 -2.2005 0.1367 H 1 UNK1 0.0530 40 H7 -4.0192 -2.3564 -1.6601 H 1 UNK1 0.0530 41 H8 -5.3319 -0.3748 -1.1360 H 1 UNK1 0.1449 42 H9 -3.8404 1.5834 0.4435 H 1 UNK1 0.0490 43 H10 -4.7777 0.2562 1.0862 H 1 UNK1 0.0490 44 H11 -4.9799 3.5042 -0.5864 H 1 UNK1 0.0622 45 H12 -7.0376 4.8070 -0.6752 H 1 UNK1 0.0633 46 H13 -9.1036 3.8022 0.0690 H 1 UNK1 0.0829 47 H14 -7.2073 0.3146 0.9588 H 1 UNK1 0.0833 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 13 am 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 23 1 12 9 10 ar 13 10 11 1 14 11 12 1 15 12 13 am 16 12 15 1 17 13 14 2 18 15 16 1 19 16 17 1 20 17 22 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 23 24 1 27 23 28 1 28 23 32 1 29 24 25 1 30 24 26 1 31 24 27 1 32 28 29 1 33 28 30 1 34 28 31 1 35 1 33 1 36 1 34 1 37 1 35 1 38 6 36 1 39 7 37 1 40 9 38 1 41 11 39 1 42 11 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 22 47 1 @MOLECULE FDBD02347 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8412 0.5216 1.8659 C.ar 1 UNK1 -0.0399 2 C1 2.0212 1.1857 1.5926 C.ar 1 UNK1 -0.0180 3 C2 2.3822 1.4443 0.2780 C.ar 1 UNK1 0.1286 4 C3 1.5567 1.0351 -0.7595 C.ar 1 UNK1 -0.0180 5 C4 0.3776 0.3712 -0.4818 C.ar 1 UNK1 -0.0399 6 C5 0.0194 0.1144 0.8298 C.ar 1 UNK1 0.0412 7 Cl -1.4630 -0.7201 1.1761 Cl 1 UNK1 -0.0835 8 O 3.5424 2.0979 0.0070 O.3 1 UNK1 -0.4546 9 C6 4.7045 1.3968 0.0899 C.ar 1 UNK1 0.1468 10 C7 4.6807 0.0535 0.4357 C.ar 1 UNK1 -0.0161 11 C8 5.8603 -0.6592 0.5202 C.ar 1 UNK1 -0.0369 12 C9 7.0713 -0.0314 0.2590 C.ar 1 UNK1 0.0353 13 C10 7.0955 1.3130 -0.0871 C.ar 1 UNK1 -0.0185 14 C11 5.9140 2.0241 -0.1770 C.ar 1 UNK1 0.0849 15 Cl1 5.9432 3.7050 -0.6096 Cl 1 UNK1 -0.0797 16 N 8.2676 -0.7540 0.3451 N.am 1 UNK1 -0.2814 17 C12 9.3982 -0.1403 0.7473 C.2 1 UNK1 0.2518 18 O1 9.3630 1.0180 1.1161 O.2 1 UNK1 -0.2697 19 C13 10.6781 -0.8736 0.7401 C.ar 1 UNK1 0.0803 20 C14 10.7239 -2.2028 0.3117 C.ar 1 UNK1 -0.0329 21 C15 11.9229 -2.8826 0.3073 C.ar 1 UNK1 0.0153 22 C16 13.0846 -2.2537 0.7267 C.ar 1 UNK1 -0.0319 23 C17 13.0532 -0.9404 1.1525 C.ar 1 UNK1 0.0565 24 C18 11.8558 -0.2393 1.1574 C.ar 1 UNK1 0.1421 25 O2 11.8235 1.0511 1.5751 O.3 1 UNK1 -0.5050 26 I 14.8171 -0.0029 1.7842 I 1 UNK1 -0.0400 27 I1 11.9895 -4.8755 -0.3354 I 1 UNK1 -0.0438 28 H 0.5621 0.3162 2.8888 H 1 UNK1 0.0633 29 H1 2.6622 1.5038 2.4015 H 1 UNK1 0.0655 30 H2 1.8357 1.2357 -1.7833 H 1 UNK1 0.0655 31 H3 -0.2654 0.0528 -1.2890 H 1 UNK1 0.0633 32 H4 3.7392 -0.4349 0.6393 H 1 UNK1 0.0655 33 H5 5.8412 -1.7048 0.7898 H 1 UNK1 0.0637 34 H6 8.0369 1.8018 -0.2900 H 1 UNK1 0.0652 35 H7 8.2827 -1.6963 0.1153 H 1 UNK1 0.1551 36 H8 9.8209 -2.6969 -0.0153 H 1 UNK1 0.0637 37 H9 14.0198 -2.7940 0.7207 H 1 UNK1 0.0639 38 H10 11.9696 1.6965 0.8699 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 31 1 12 6 7 1 13 8 9 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 32 1 18 11 12 ar 19 11 33 1 20 12 13 ar 21 12 16 1 22 13 14 ar 23 13 34 1 24 14 15 1 25 16 17 am 26 16 35 1 27 17 18 2 28 17 19 1 29 19 24 ar 30 19 20 ar 31 20 21 ar 32 20 36 1 33 21 22 ar 34 21 27 1 35 22 23 ar 36 22 37 1 37 23 24 ar 38 23 26 1 39 24 25 1 40 25 38 1 @MOLECULE FDBD02348 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8149 1.2040 -0.1565 C.3 1 UNK1 0.0730 2 C1 -0.4644 -0.2791 -0.0213 C.3 1 UNK1 0.1133 3 C2 -1.7330 -1.0771 0.2915 C.3 1 UNK1 0.1154 4 C3 -1.3648 -2.5513 0.4848 C.3 1 UNK1 0.1143 5 C4 -0.3184 -2.6631 1.5979 C.3 1 UNK1 0.1341 6 C5 0.8955 -1.8040 1.2347 C.3 1 UNK1 0.1887 7 O 0.4787 -0.4512 1.0385 O.3 1 UNK1 -0.3405 8 O1 1.4873 -2.2994 0.0321 O.3 1 UNK1 -0.3370 9 C6 2.8663 -1.9572 -0.1209 C.3 1 UNK1 0.1290 10 C7 3.6571 -2.4760 1.0817 C.3 1 UNK1 0.1157 11 C8 3.6740 -4.0058 1.0594 C.3 1 UNK1 0.1214 12 C9 4.3229 -4.5274 2.3430 C.3 1 UNK1 0.1230 13 C10 4.3396 -6.0342 2.3210 C.2 1 UNK1 0.0728 14 O2 5.3923 -6.6262 2.2852 O.co2 1 UNK1 -0.5471 15 O3 3.1851 -6.7185 2.3411 O.co2 1 UNK1 -0.5471 16 O4 5.6623 -4.0375 2.4328 O.3 1 UNK1 -0.3833 17 O5 2.3346 -4.4957 0.9696 O.3 1 UNK1 -0.3585 18 P 1.7892 -5.3306 -0.2943 P.3 1 UNK1 -0.0144 19 O6 1.9174 -4.5106 -1.5197 O.2 1 UNK1 -0.6377 20 O7 2.6519 -6.6800 -0.4589 O.3 1 UNK1 -0.5770 21 O8 0.2416 -5.7082 -0.0607 O.3 1 UNK1 -0.5770 22 O9 4.9971 -1.9839 1.0189 O.3 1 UNK1 -0.3862 23 C11 3.0056 -0.4590 -0.2052 C.2 1 UNK1 0.0731 24 O10 2.0196 0.2389 -0.2314 O.co2 1 UNK1 -0.5471 25 O11 4.2251 0.1001 -0.2511 O.co2 1 UNK1 -0.5471 26 O12 0.0851 -4.0267 1.7388 O.3 1 UNK1 -0.3841 27 O13 -2.5319 -3.2919 0.8474 O.3 1 UNK1 -0.3864 28 O14 -2.6552 -0.9522 -0.7929 O.3 1 UNK1 -0.3686 29 C12 -4.0230 -1.1204 -0.4149 C.3 1 UNK1 0.0772 30 C13 -4.9155 -0.9668 -1.6481 C.3 1 UNK1 0.1172 31 C14 -6.3923 -1.2302 -1.2793 C.3 1 UNK1 0.1183 32 C15 -7.1799 -0.2116 -2.1333 C.3 1 UNK1 0.1728 33 C16 -6.0858 0.5468 -2.9170 C.3 1 UNK1 0.2980 34 N -6.4409 1.9620 -3.0485 N.ar 1 UNK1 -0.1333 35 C17 -6.0298 2.9757 -2.2351 C.ar 1 UNK1 0.2499 36 N1 -6.5343 4.1043 -2.6419 N.ar 1 UNK1 -0.2989 37 C18 -7.2988 3.8872 -3.7389 C.ar 1 UNK1 0.1769 38 C19 -8.0688 4.7042 -4.5844 C.ar 1 UNK1 0.1499 39 N2 -8.1562 6.0676 -4.3644 N.pl3 1 UNK1 -0.3412 40 N3 -8.7107 4.1370 -5.6003 N.ar 1 UNK1 -0.2186 41 C20 -8.6328 2.8367 -5.8182 C.ar 1 UNK1 0.1247 42 N4 -7.9244 2.0333 -5.0532 N.ar 1 UNK1 -0.1731 43 C21 -7.2434 2.5111 -4.0165 C.ar 1 UNK1 0.3369 44 O15 -4.8885 0.3974 -2.1215 O.3 1 UNK1 -0.3093 45 O16 -8.0644 -0.8873 -3.0295 O.3 1 UNK1 -0.3803 46 O17 -6.7630 -2.5672 -1.6214 O.3 1 UNK1 -0.3862 47 O18 0.3463 1.9331 -0.5592 O.3 1 UNK1 -0.3924 48 H -1.1608 1.5760 0.7852 H 1 UNK1 0.0584 49 H1 -1.5835 1.3233 -0.8912 H 1 UNK1 0.0584 50 H2 -0.0390 -0.6296 -0.9384 H 1 UNK1 0.0647 51 H3 -2.1851 -0.6995 1.1848 H 1 UNK1 0.0649 52 H4 -0.9661 -2.9470 -0.4259 H 1 UNK1 0.0648 53 H5 -0.7370 -2.3215 2.5215 H 1 UNK1 0.0671 54 H6 1.6125 -1.8454 2.0278 H 1 UNK1 0.0938 55 H7 3.2469 -2.4019 -1.0166 H 1 UNK1 0.0686 56 H8 3.1949 -2.1375 1.9854 H 1 UNK1 0.0650 57 H9 4.2349 -4.3440 0.2133 H 1 UNK1 0.0656 58 H10 3.7620 -4.1892 3.1891 H 1 UNK1 0.0682 59 H11 6.1708 -4.3441 1.6658 H 1 UNK1 0.2104 60 H12 5.4162 -2.2907 0.1997 H 1 UNK1 0.2100 61 H13 0.4651 -4.3395 0.9029 H 1 UNK1 0.2101 62 H14 -2.8969 -2.9364 1.6728 H 1 UNK1 0.2100 63 H15 -4.2863 -0.3792 0.3105 H 1 UNK1 0.0587 64 H16 -4.1597 -2.0950 0.0052 H 1 UNK1 0.0587 65 H17 -4.5532 -1.6562 -2.3818 H 1 UNK1 0.0648 66 H18 -6.5821 -1.1226 -0.2318 H 1 UNK1 0.0649 67 H19 -7.7887 0.4401 -1.5421 H 1 UNK1 0.0716 68 H20 -5.9606 0.1659 -3.9090 H 1 UNK1 0.1445 69 H21 -5.4100 2.8646 -1.4174 H 1 UNK1 0.1600 70 H22 -6.3837 4.9800 -2.2181 H 1 UNK1 0.1712 71 H23 -7.6759 6.4760 -3.6082 H 1 UNK1 0.1438 72 H24 -8.6987 6.6292 -4.9640 H 1 UNK1 0.1438 73 H25 -9.1466 2.4355 -6.6183 H 1 UNK1 0.1050 74 H26 -7.5555 -1.4935 -3.5902 H 1 UNK1 0.2103 75 H27 -6.6079 -2.7137 -2.5677 H 1 UNK1 0.2100 76 H28 1.0431 1.8249 0.1069 H 1 UNK1 0.2095 @BOND 1 1 2 1 2 1 47 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 28 1 7 4 5 1 8 4 27 1 9 5 6 1 10 5 26 1 11 6 7 1 12 6 8 1 13 8 9 1 14 9 10 1 15 9 23 1 16 10 11 1 17 10 22 1 18 11 12 1 19 11 17 1 20 12 13 1 21 12 16 1 22 13 14 ar 23 13 15 ar 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 23 24 ar 29 23 25 ar 30 28 29 1 31 29 30 1 32 30 44 1 33 30 31 1 34 31 32 1 35 31 46 1 36 32 33 1 37 32 45 1 38 33 34 1 39 33 44 1 40 34 43 ar 41 34 35 ar 42 35 36 ar 43 36 37 ar 44 37 43 ar 45 37 38 ar 46 38 39 1 47 38 40 ar 48 40 41 ar 49 41 42 ar 50 42 43 ar 51 1 48 1 52 1 49 1 53 2 50 1 54 3 51 1 55 4 52 1 56 5 53 1 57 6 54 1 58 9 55 1 59 10 56 1 60 11 57 1 61 12 58 1 62 16 59 1 63 22 60 1 64 26 61 1 65 27 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 33 68 1 72 35 69 1 73 36 70 1 74 39 71 1 75 39 72 1 76 41 73 1 77 45 74 1 78 46 75 1 79 47 76 1 @MOLECULE FDBD02349 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0488 1.4902 0.1014 C.ar 1 UNK1 -0.0617 2 C1 1.2510 2.1746 0.1182 C.ar 1 UNK1 -0.0612 3 C2 2.4434 1.4812 0.0795 C.ar 1 UNK1 -0.0540 4 C3 2.4349 0.0879 0.0240 C.ar 1 UNK1 -0.0168 5 C4 1.2200 -0.5964 0.0078 C.ar 1 UNK1 -0.0540 6 C5 0.0341 0.1080 0.0464 C.ar 1 UNK1 -0.0612 7 C6 3.7121 -0.6627 -0.0182 C.ar 1 UNK1 -0.0025 8 C7 4.6838 -0.4426 -0.9811 C.ar 1 UNK1 -0.0386 9 C8 5.7806 -1.2142 -0.8670 C.ar 1 UNK1 0.0205 10 C9 6.9483 -1.1638 -1.7714 C.ar 1 UNK1 -0.0112 11 C10 6.9705 -0.2628 -2.8376 C.ar 1 UNK1 -0.0522 12 C11 8.0634 -0.2201 -3.6780 C.ar 1 UNK1 -0.0428 13 C12 9.1369 -1.0688 -3.4661 C.ar 1 UNK1 0.0410 14 C13 9.1207 -1.9647 -2.4103 C.ar 1 UNK1 -0.0428 15 C14 8.0360 -2.0129 -1.5596 C.ar 1 UNK1 -0.0522 16 Cl 10.5084 -1.0099 -4.5288 Cl 1 UNK1 -0.0835 17 S 5.6232 -2.2902 0.5138 S.2 1 UNK1 -0.0876 18 C15 4.0382 -1.6325 0.8967 C.ar 1 UNK1 0.0276 19 C16 3.1872 -2.0619 2.0229 C.ar 1 UNK1 -0.0107 20 C17 2.9685 -3.4215 2.2588 C.ar 1 UNK1 -0.0535 21 C18 2.1718 -3.8155 3.3134 C.ar 1 UNK1 -0.0612 22 C19 1.5896 -2.8679 4.1368 C.ar 1 UNK1 -0.0617 23 C20 1.8017 -1.5195 3.9091 C.ar 1 UNK1 -0.0612 24 C21 2.6007 -1.1110 2.8618 C.ar 1 UNK1 -0.0535 25 H -0.8406 2.0129 0.1300 H 1 UNK1 0.0618 26 H1 1.2560 3.2058 0.1598 H 1 UNK1 0.0618 27 H2 3.3396 1.9927 0.0916 H 1 UNK1 0.0624 28 H3 1.2078 -1.6275 -0.0330 H 1 UNK1 0.0624 29 H4 -0.8656 -0.3973 0.0342 H 1 UNK1 0.0618 30 H5 4.5748 0.2599 -1.7292 H 1 UNK1 0.0635 31 H6 6.1709 0.3699 -2.9966 H 1 UNK1 0.0624 32 H7 8.0811 0.4457 -4.4663 H 1 UNK1 0.0632 33 H8 9.9218 -2.5976 -2.2596 H 1 UNK1 0.0632 34 H9 8.0285 -2.6752 -0.7682 H 1 UNK1 0.0624 35 H10 3.4020 -4.1292 1.6454 H 1 UNK1 0.0624 36 H11 2.0095 -4.8194 3.4889 H 1 UNK1 0.0618 37 H12 0.9943 -3.1682 4.9245 H 1 UNK1 0.0618 38 H13 1.3610 -0.8180 4.5244 H 1 UNK1 0.0618 39 H14 2.7649 -0.1054 2.6982 H 1 UNK1 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 18 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 9 17 ar 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 16 1 19 14 15 ar 20 17 18 ar 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 1 25 1 29 2 26 1 30 3 27 1 31 5 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 @MOLECULE FDBD02350 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0439 1.5370 -0.0711 C.3 1 UNK1 -0.0306 2 C1 -0.0190 0.0073 -0.0570 C.3 1 UNK1 0.0897 3 O -1.3799 -0.4990 -0.0571 O.3 1 UNK1 -0.4642 4 C2 -1.5341 -1.8323 -0.0453 C.2 1 UNK1 0.3215 5 O1 -0.5640 -2.5526 -0.0353 O.2 1 UNK1 -0.2498 6 C3 -2.9171 -2.4310 -0.0447 C.3 1 UNK1 0.1468 7 S -2.7929 -4.2366 -0.0276 S.3 1 UNK1 0.2198 8 C4 -4.5031 -4.6609 -0.0297 C.2 1 UNK1 0.7049 9 N -5.5132 -3.8176 -0.0468 N.2 1 UNK1 0.2436 10 C5 -6.6642 -4.4920 -0.0430 C.2 1 UNK1 0.4807 11 C6 -8.0372 -3.8710 -0.0595 C.3 1 UNK1 0.0832 12 C7 -7.9072 -2.3467 -0.0807 C.3 1 UNK1 -0.0483 13 C8 -8.7922 -4.3358 -1.3065 C.3 1 UNK1 -0.0483 14 C9 -8.8061 -4.3000 1.1917 C.3 1 UNK1 -0.0483 15 N1 -6.4164 -5.7732 -0.0236 N.2 1 UNK1 0.2869 16 N2 -5.0201 -5.9233 -0.0199 N.am 1 UNK1 0.3441 17 C10 -4.3300 -7.0809 -0.0026 C.2 1 UNK1 0.5834 18 O2 -3.1187 -7.0676 -0.0969 O.2 1 UNK1 -0.1906 19 N3 -4.9836 -8.2532 0.1194 N.am 1 UNK1 -0.2416 20 C11 -4.2486 -9.5161 0.0137 C.3 1 UNK1 0.0089 21 C12 -6.4291 -8.2647 0.3578 C.3 1 UNK1 0.0089 22 H 0.9590 1.9101 -0.0710 H 1 UNK1 0.0262 23 H1 -0.5571 1.8934 0.7975 H 1 UNK1 0.0262 24 H2 -0.5510 1.8774 -0.9497 H 1 UNK1 0.0262 25 H3 0.4881 -0.3331 0.8216 H 1 UNK1 0.0694 26 H4 0.4942 -0.3491 -0.9257 H 1 UNK1 0.0694 27 H5 -3.4417 -2.1179 -0.9232 H 1 UNK1 0.0536 28 H6 -3.4479 -2.1018 0.8241 H 1 UNK1 0.0536 29 H7 -7.3694 -2.0467 -0.9558 H 1 UNK1 0.0241 30 H8 -7.3792 -2.0216 0.7913 H 1 UNK1 0.0241 31 H9 -8.8820 -1.9057 -0.0925 H 1 UNK1 0.0241 32 H10 -8.2544 -4.0358 -2.1815 H 1 UNK1 0.0241 33 H11 -9.7670 -3.8948 -1.3183 H 1 UNK1 0.0241 34 H12 -8.8831 -5.4018 -1.2917 H 1 UNK1 0.0241 35 H13 -8.2781 -3.9749 2.0637 H 1 UNK1 0.0241 36 H14 -8.8970 -5.3660 1.2065 H 1 UNK1 0.0241 37 H15 -9.7809 -3.8591 1.1799 H 1 UNK1 0.0241 38 H16 -3.2126 -9.3124 -0.1596 H 1 UNK1 0.0430 39 H17 -4.6403 -10.0897 -0.8002 H 1 UNK1 0.0430 40 H18 -4.3561 -10.0686 0.9237 H 1 UNK1 0.0430 41 H19 -6.7908 -7.2588 0.4051 H 1 UNK1 0.0430 42 H20 -6.6340 -8.7613 1.2832 H 1 UNK1 0.0430 43 H21 -6.9182 -8.7824 -0.4408 H 1 UNK1 0.0430 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 16 1 9 8 9 2 10 9 10 1 11 10 11 1 12 10 15 2 13 11 12 1 14 11 13 1 15 11 14 1 16 15 16 1 17 16 17 am 18 17 18 2 19 17 19 am 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 6 27 1 28 6 28 1 29 12 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 14 37 1 38 20 38 1 39 20 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 @MOLECULE FDBD02351 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2939 1.3999 -0.1749 C.2 1 UNK1 -0.1012 2 C1 3.4021 0.0872 0.0833 C.2 1 UNK1 -0.0739 3 C2 4.1799 -0.9577 -0.6693 C.3 1 UNK1 0.0329 4 N 5.1903 -0.4054 -1.5780 N.am 1 UNK1 -0.2930 5 C3 6.4964 0.0288 -1.0648 C.3 1 UNK1 0.0329 6 C4 6.5578 0.4119 0.3812 C.2 1 UNK1 -0.0739 7 C5 7.5058 -0.0170 1.2249 C.2 1 UNK1 -0.1012 8 C6 5.2016 -0.6666 -2.9575 C.2 1 UNK1 0.2308 9 O 6.1684 -0.3505 -3.6616 O.2 1 UNK1 -0.2743 10 C7 4.0166 -1.3487 -3.6142 C.3 1 UNK1 0.0991 11 Cl 4.1238 -3.1043 -3.3604 Cl 1 UNK1 -0.1156 12 H 2.7182 2.0002 0.4360 H 1 UNK1 0.0532 13 H1 3.7864 1.8089 -0.9843 H 1 UNK1 0.0532 14 H2 2.8822 -0.2504 0.9084 H 1 UNK1 0.0582 15 H3 3.4917 -1.5408 -1.2448 H 1 UNK1 0.0508 16 H4 4.7027 -1.5412 0.0594 H 1 UNK1 0.0508 17 H5 6.8040 0.8781 -1.6384 H 1 UNK1 0.0508 18 H6 7.1326 -0.8267 -1.1560 H 1 UNK1 0.0508 19 H7 5.8282 1.0423 0.7489 H 1 UNK1 0.0582 20 H8 8.2493 -0.6483 0.8878 H 1 UNK1 0.0532 21 H9 7.4926 0.2839 2.2120 H 1 UNK1 0.0532 22 H10 4.0219 -1.1396 -4.6636 H 1 UNK1 0.0525 23 H11 3.1100 -0.9816 -3.1805 H 1 UNK1 0.0525 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 8 am 5 8 10 1 6 10 11 1 7 8 9 2 8 4 5 1 9 5 6 1 10 6 7 2 11 1 12 1 12 1 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 10 22 1 22 10 23 1 @MOLECULE FDBD02352 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0290 0.8631 0.7944 C.3 1 UNK1 -0.0514 2 C1 1.0261 0.1116 -0.0778 C.3 1 UNK1 0.0660 3 C2 1.0200 0.6799 -1.4950 C.3 1 UNK1 -0.0514 4 C3 1.3401 -1.3659 -0.1311 C.2 1 UNK1 0.3990 5 N 2.5243 -1.8644 0.0807 N.2 1 UNK1 0.2807 6 N1 2.3898 -3.2320 -0.0790 N.am 1 UNK1 0.3819 7 C4 3.4210 -4.1428 0.1119 C.2 1 UNK1 0.7574 8 N2 4.6213 -3.9823 0.5022 N.2 1 UNK1 0.0093 9 C5 5.3633 -2.8009 0.9200 C.3 1 UNK1 0.1075 10 C6 4.6910 -2.0556 2.0795 C.3 1 UNK1 -0.0361 11 C7 6.7042 -3.3531 1.4570 C.3 1 UNK1 -0.0361 12 C8 5.6815 -1.8983 -0.2751 C.3 1 UNK1 -0.0361 13 O 3.0812 -5.4306 -0.1578 O.2 1 UNK1 -0.2636 14 C9 1.0486 -3.5152 -0.4313 C.2 1 UNK1 0.6963 15 O1 0.5574 -4.6165 -0.6453 O.2 1 UNK1 -0.1681 16 N3 0.4157 -2.2885 -0.4639 N.am 1 UNK1 -0.0038 17 N4 -0.9500 -2.0892 -0.6694 N.3 1 UNK1 -0.1669 18 H 2.0203 0.4526 1.7825 H 1 UNK1 0.0238 19 H1 1.7605 1.8980 0.8358 H 1 UNK1 0.0238 20 H2 3.0090 0.7653 0.3762 H 1 UNK1 0.0238 21 H3 0.0593 0.2387 0.3628 H 1 UNK1 0.0420 22 H4 1.9871 0.5523 -1.9346 H 1 UNK1 0.0238 23 H5 0.7786 1.7217 -1.4605 H 1 UNK1 0.0238 24 H6 0.2900 0.1639 -2.0830 H 1 UNK1 0.0238 25 H7 3.7549 -1.6549 1.7509 H 1 UNK1 0.0254 26 H8 5.3252 -1.2582 2.4064 H 1 UNK1 0.0254 27 H9 4.5239 -2.7337 2.8902 H 1 UNK1 0.0254 28 H10 7.2095 -3.8833 0.6770 H 1 UNK1 0.0254 29 H11 6.5148 -4.0168 2.2747 H 1 UNK1 0.0254 30 H12 7.3161 -2.5413 1.7909 H 1 UNK1 0.0254 31 H13 6.1469 -2.4772 -1.0453 H 1 UNK1 0.0254 32 H14 6.3445 -1.1175 0.0342 H 1 UNK1 0.0254 33 H15 4.7755 -1.4694 -0.6494 H 1 UNK1 0.0254 34 H16 2.2150 -5.6350 -0.4508 H 1 UNK1 0.3696 35 H17 -1.1550 -1.0903 -0.6467 H 1 UNK1 0.1662 36 H18 -1.4768 -2.5612 0.0655 H 1 UNK1 0.1662 @BOND 1 4 16 1 2 4 5 2 3 14 16 am 4 6 14 am 5 5 6 1 6 1 2 1 7 2 4 1 8 14 15 2 9 6 7 1 10 7 13 1 11 7 8 2 12 8 9 1 13 9 12 1 14 9 11 1 15 9 10 1 16 16 17 1 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 17 35 1 36 17 36 1 @MOLECULE FDBD02353 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3828 -0.2892 -3.1907 C.3 1 UNK1 -0.0614 2 C1 3.3970 -0.6981 -2.1296 C.3 1 UNK1 -0.0098 3 C2 2.7285 -1.2796 -0.8697 C.3 1 UNK1 0.1742 4 C3 2.2831 -2.7178 -1.1609 C.2 1 UNK1 0.2249 5 N 2.9052 -3.8392 -1.1313 N.2 1 UNK1 -0.2469 6 C4 4.3096 -3.8713 -0.7191 C.3 1 UNK1 0.0682 7 C5 5.0775 -5.0507 -1.2800 C.ar 1 UNK1 -0.0261 8 C6 4.5691 -5.8674 -2.2986 C.ar 1 UNK1 -0.0568 9 C7 5.3342 -6.9115 -2.8241 C.ar 1 UNK1 -0.0614 10 C8 6.6202 -7.1476 -2.3430 C.ar 1 UNK1 -0.0617 11 C9 7.1397 -6.3454 -1.3303 C.ar 1 UNK1 -0.0614 12 C10 6.3744 -5.3034 -0.8027 C.ar 1 UNK1 -0.0568 13 O 1.0064 -2.7828 -1.5782 O.2 1 UNK1 -0.4931 14 O1 3.6242 -1.2914 0.2440 O.3 1 UNK1 -0.4795 15 C11 3.8728 -0.1364 0.9288 C.ar 1 UNK1 0.1223 16 C12 4.7504 -0.2833 2.0064 C.ar 1 UNK1 -0.0172 17 C13 5.1331 0.8219 2.7661 C.ar 1 UNK1 -0.0224 18 C14 4.6429 2.0826 2.4435 C.ar 1 UNK1 0.1353 19 C15 3.7594 2.2587 1.3834 C.ar 1 UNK1 0.0933 20 C16 3.3675 1.1314 0.6323 C.ar 1 UNK1 -0.0055 21 C17 3.2580 3.6203 1.0064 C.3 1 UNK1 0.4202 22 F 3.7286 4.0145 -0.2120 F 1 UNK1 -0.1658 23 F1 1.8984 3.6513 0.8975 F 1 UNK1 -0.1658 24 F2 3.5788 4.6192 1.8700 F 1 UNK1 -0.1658 25 F3 5.0486 3.1290 3.1733 F 1 UNK1 -0.2049 26 H 2.8968 0.1067 -4.0416 H 1 UNK1 0.0231 27 H1 1.7287 0.4569 -2.7902 H 1 UNK1 0.0231 28 H2 1.8107 -1.1440 -3.4855 H 1 UNK1 0.0231 29 H3 3.9670 0.1630 -1.8495 H 1 UNK1 0.0303 30 H4 4.0186 -1.4608 -2.5500 H 1 UNK1 0.0303 31 H5 1.8912 -0.6615 -0.6211 H 1 UNK1 0.0832 32 H6 4.3480 -3.9194 0.3491 H 1 UNK1 0.0559 33 H7 4.7703 -2.9849 -1.1024 H 1 UNK1 0.0559 34 H8 3.6195 -5.6959 -2.6645 H 1 UNK1 0.0621 35 H9 4.9459 -7.5093 -3.5704 H 1 UNK1 0.0618 36 H10 7.1866 -7.9154 -2.7363 H 1 UNK1 0.0618 37 H11 8.0905 -6.5210 -0.9696 H 1 UNK1 0.0618 38 H12 6.7661 -4.7119 -0.0532 H 1 UNK1 0.0621 39 H13 0.4888 -2.0032 -1.6259 H 1 UNK1 0.2935 40 H14 5.1186 -1.2181 2.2422 H 1 UNK1 0.0655 41 H15 5.7771 0.7046 3.5640 H 1 UNK1 0.0647 42 H16 2.6992 1.2446 -0.1459 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 16 17 ar 8 17 18 ar 9 15 16 ar 10 15 20 ar 11 19 20 ar 12 18 19 ar 13 1 2 1 14 2 3 1 15 3 14 1 16 14 15 1 17 18 25 1 18 19 21 1 19 21 24 1 20 21 23 1 21 21 22 1 22 3 4 1 23 4 13 1 24 4 5 2 25 5 6 1 26 6 7 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 6 32 1 34 6 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 16 40 1 42 17 41 1 43 20 42 1 @MOLECULE FDBD02354 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1308 -8.0157 0.0531 C.ar 1 UNK1 -0.0617 2 C1 0.5675 -7.8914 1.2527 C.ar 1 UNK1 -0.0610 3 C2 0.9722 -6.6296 1.6955 C.ar 1 UNK1 -0.0494 4 C3 0.6829 -5.4860 0.9372 C.ar 1 UNK1 0.0393 5 C4 -0.0096 -5.6192 -0.2715 C.ar 1 UNK1 -0.0494 6 C5 -0.4211 -6.8828 -0.7070 C.ar 1 UNK1 -0.0610 7 C6 1.1695 -4.1672 1.3926 C.2 1 UNK1 0.2559 8 N 0.6796 -2.9757 1.3079 N.2 1 UNK1 -0.0451 9 O -0.6064 -2.9328 0.7573 O.2 1 UNK1 -0.3850 10 C7 -0.9840 -1.5594 0.6282 C.3 1 UNK1 0.1570 11 C8 -2.4723 -1.4426 0.3632 C.2 1 UNK1 0.0816 12 O1 -3.0496 -0.3816 0.1756 O.co2 1 UNK1 -0.5462 13 O2 -3.1243 -2.6305 0.3605 O.co2 1 UNK1 -0.5462 14 O3 2.3754 -4.2789 1.9802 O.2 1 UNK1 -0.4901 15 H -0.4334 -8.9468 -0.2732 H 1 UNK1 0.0618 16 H1 0.7854 -8.7301 1.8131 H 1 UNK1 0.0618 17 H2 1.4868 -6.5387 2.5854 H 1 UNK1 0.0625 18 H3 -0.2168 -4.7844 -0.8418 H 1 UNK1 0.0625 19 H4 -0.9411 -6.9773 -1.5934 H 1 UNK1 0.0618 20 H5 -0.4456 -1.1208 -0.1858 H 1 UNK1 0.0787 21 H6 -0.7528 -1.0489 1.5397 H 1 UNK1 0.0787 22 H7 2.7776 -5.1206 2.0681 H 1 UNK1 0.2938 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 4 7 1 8 7 14 1 9 7 8 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 13 ar 14 11 12 ar 15 1 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 10 20 1 21 10 21 1 22 14 22 1 @MOLECULE FDBD02355 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9044 -0.5847 2.1627 C.3 1 UNK1 -0.0467 2 C1 3.3716 -0.0774 0.8193 C.3 1 UNK1 0.0210 3 C2 3.5631 1.4312 0.6627 C.3 1 UNK1 -0.0467 4 N 3.8961 -0.8507 -0.3315 N.am 1 UNK1 -0.2907 5 C3 2.9524 -1.8170 -0.9109 C.3 1 UNK1 0.0403 6 C4 1.7523 -1.1675 -1.5775 C.ar 1 UNK1 -0.0301 7 C5 1.8990 -0.2232 -2.6047 C.ar 1 UNK1 -0.0571 8 C6 0.7846 0.3208 -3.2472 C.ar 1 UNK1 -0.0615 9 C7 -0.4961 -0.0480 -2.8510 C.ar 1 UNK1 -0.0617 10 C8 -0.6625 -0.9604 -1.8122 C.ar 1 UNK1 -0.0615 11 C9 0.4527 -1.5238 -1.1863 C.ar 1 UNK1 -0.0571 12 C10 5.2789 -0.8358 -0.5808 C.2 1 UNK1 0.2471 13 O 6.0671 -0.1645 0.0879 O.2 1 UNK1 -0.2700 14 C11 5.8952 -1.6623 -1.6575 C.ar 1 UNK1 0.0374 15 C12 7.1003 -2.3239 -1.3812 C.ar 1 UNK1 -0.0467 16 C13 7.7454 -3.0827 -2.3691 C.ar 1 UNK1 -0.0495 17 C14 9.0725 -3.7266 -2.0952 C.3 1 UNK1 -0.0397 18 C15 7.1736 -3.1704 -3.6449 C.ar 1 UNK1 -0.0559 19 C16 5.9818 -2.5008 -3.9420 C.ar 1 UNK1 -0.0495 20 C17 5.3823 -2.5945 -5.3144 C.3 1 UNK1 -0.0397 21 C18 5.3764 -1.7163 -2.9528 C.ar 1 UNK1 -0.0467 22 H 3.7511 -1.6415 2.2311 H 1 UNK1 0.0247 23 H1 3.3841 -0.0965 2.9601 H 1 UNK1 0.0247 24 H2 4.9502 -0.3705 2.2354 H 1 UNK1 0.0247 25 H3 2.3154 -0.2485 0.8214 H 1 UNK1 0.0495 26 H4 4.6085 1.6591 0.6544 H 1 UNK1 0.0247 27 H5 3.0943 1.9371 1.4808 H 1 UNK1 0.0247 28 H6 3.1205 1.7534 -0.2567 H 1 UNK1 0.0247 29 H7 2.6002 -2.4569 -0.1290 H 1 UNK1 0.0514 30 H8 3.4803 -2.3558 -1.6698 H 1 UNK1 0.0514 31 H9 2.8452 0.0741 -2.8900 H 1 UNK1 0.0621 32 H10 0.9118 0.9969 -4.0165 H 1 UNK1 0.0618 33 H11 -1.3204 0.3530 -3.3251 H 1 UNK1 0.0618 34 H12 -1.6121 -1.2212 -1.5037 H 1 UNK1 0.0618 35 H13 0.3189 -2.2101 -0.4273 H 1 UNK1 0.0621 36 H14 7.5175 -2.2517 -0.4401 H 1 UNK1 0.0628 37 H15 9.3979 -4.2573 -2.9655 H 1 UNK1 0.0278 38 H16 8.9757 -4.4090 -1.2768 H 1 UNK1 0.0278 39 H17 9.7905 -2.9727 -1.8480 H 1 UNK1 0.0278 40 H18 7.6368 -3.7353 -4.3738 H 1 UNK1 0.0623 41 H19 4.4799 -2.0206 -5.3494 H 1 UNK1 0.0278 42 H20 5.1633 -3.6175 -5.5389 H 1 UNK1 0.0278 43 H21 6.0762 -2.2122 -6.0336 H 1 UNK1 0.0278 44 H22 4.5328 -1.1690 -3.1848 H 1 UNK1 0.0628 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 14 21 ar 8 14 15 ar 9 19 21 ar 10 18 19 ar 11 16 18 ar 12 15 16 ar 13 1 2 1 14 2 4 1 15 4 12 am 16 12 14 1 17 19 20 1 18 16 17 1 19 12 13 2 20 4 5 1 21 5 6 1 22 2 3 1 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 3 28 1 30 5 29 1 31 5 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 15 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 @MOLECULE FDBD02356 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1114 1.2036 0.1950 C.3 1 UNK1 -0.0586 2 C1 -0.2938 -0.2700 0.1228 C.3 1 UNK1 -0.0169 3 C2 0.2962 -1.0204 1.3184 C.3 1 UNK1 -0.0586 4 C3 -1.8195 -0.3814 0.1531 C.3 1 UNK1 -0.0586 5 C4 0.2365 -0.8817 -1.1755 C.3 1 UNK1 0.0957 6 C5 1.7212 -0.6424 -1.2737 C.2 1 UNK1 0.2277 7 O 2.4334 -0.8486 -0.3140 O.2 1 UNK1 -0.2746 8 N 2.2574 -0.1993 -2.4280 N.am 1 UNK1 -0.3054 9 C6 3.7007 0.0333 -2.5235 C.3 1 UNK1 0.0541 10 C7 4.1051 1.1379 -1.5452 C.3 1 UNK1 -0.0398 11 C8 4.4490 -1.2551 -2.1758 C.3 1 UNK1 -0.0398 12 C9 4.0499 0.4536 -3.9280 C.ar 1 UNK1 -0.0247 13 C10 5.1782 1.2178 -4.1604 C.ar 1 UNK1 -0.0566 14 C11 5.4985 1.6033 -5.4486 C.ar 1 UNK1 -0.0614 15 C12 4.6909 1.2242 -6.5045 C.ar 1 UNK1 -0.0617 16 C13 3.5632 0.4593 -6.2723 C.ar 1 UNK1 -0.0614 17 C14 3.2452 0.0702 -4.9845 C.ar 1 UNK1 -0.0566 18 Br -0.1174 -2.8156 -1.1812 Br 1 UNK1 -0.0777 19 H 1.1983 1.2830 0.1735 H 1 UNK1 0.0235 20 H1 -0.3089 1.7382 -0.6568 H 1 UNK1 0.0235 21 H2 -0.2664 1.6394 1.1199 H 1 UNK1 0.0235 22 H3 -0.1815 -0.6756 2.2355 H 1 UNK1 0.0235 23 H4 0.1223 -2.0897 1.1981 H 1 UNK1 0.0235 24 H5 1.3681 -0.8306 1.3736 H 1 UNK1 0.0235 25 H6 -2.2398 0.1532 -0.6988 H 1 UNK1 0.0235 26 H7 -2.1082 -1.4312 0.1016 H 1 UNK1 0.0235 27 H8 -2.1973 0.0544 1.0779 H 1 UNK1 0.0235 28 H9 -0.2632 -0.4183 -2.0261 H 1 UNK1 0.0518 29 H10 1.6878 -0.0344 -3.1956 H 1 UNK1 0.1496 30 H11 3.8525 0.8339 -0.5293 H 1 UNK1 0.0253 31 H12 5.1789 1.3110 -1.6162 H 1 UNK1 0.0253 32 H13 3.5720 2.0558 -1.7929 H 1 UNK1 0.0253 33 H14 4.1609 -2.0420 -2.8728 H 1 UNK1 0.0253 34 H15 5.5228 -1.0820 -2.2468 H 1 UNK1 0.0253 35 H16 4.1964 -1.5591 -1.1599 H 1 UNK1 0.0253 36 H17 5.8091 1.5139 -3.3354 H 1 UNK1 0.0621 37 H18 6.3796 2.2009 -5.6301 H 1 UNK1 0.0618 38 H19 4.9408 1.5260 -7.5110 H 1 UNK1 0.0618 39 H20 2.9320 0.1634 -7.0972 H 1 UNK1 0.0618 40 H21 2.3641 -0.5275 -4.8030 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 18 1 16 5 28 1 17 6 7 2 18 6 8 am 19 8 9 1 20 8 29 1 21 9 10 1 22 9 11 1 23 9 12 1 24 10 30 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 11 35 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 36 1 34 14 15 ar 35 14 37 1 36 15 16 ar 37 15 38 1 38 16 17 ar 39 16 39 1 40 17 40 1 @MOLECULE FDBD02357 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2250 1.6949 2.9833 C.3 1 UNK1 -0.0491 2 C1 5.4858 1.0226 1.6432 C.3 1 UNK1 0.0177 3 N 4.2917 1.0342 0.7831 N.am 1 UNK1 -0.2409 4 C2 3.5298 -0.2170 0.7486 C.3 1 UNK1 0.0177 5 C3 4.0907 -1.1817 -0.2856 C.3 1 UNK1 -0.0491 6 C4 3.7327 2.1294 0.1051 C.2 1 UNK1 0.5182 7 O 2.6297 2.1150 -0.4418 O.2 1 UNK1 -0.1952 8 N1 4.4615 3.3411 0.0328 N.am 1 UNK1 0.0907 9 C5 3.9735 4.5331 -0.4565 C.2 1 UNK1 0.3445 10 N2 4.9006 5.4602 -0.4479 N.2 1 UNK1 0.0499 11 C6 5.9955 4.8003 0.0717 C.2 1 UNK1 0.5913 12 N3 5.7700 3.5021 0.3522 N.2 1 UNK1 0.2475 13 S 7.5640 5.5914 0.2794 S.O2 1 UNK1 0.1949 14 O1 7.2636 6.9534 0.6811 O.2 1 UNK1 -0.1215 15 O2 8.3244 4.7331 1.1709 O.2 1 UNK1 -0.1215 16 C7 8.2855 5.5680 -1.3718 C.ar 1 UNK1 0.1442 17 C8 9.1099 4.4855 -1.7742 C.ar 1 UNK1 -0.0208 18 C9 9.3983 3.2721 -0.9288 C.3 1 UNK1 -0.0377 19 C10 9.7282 4.5304 -3.0390 C.ar 1 UNK1 -0.0540 20 C11 9.5399 5.6049 -3.9084 C.ar 1 UNK1 -0.0498 21 C12 10.2019 5.6114 -5.2549 C.3 1 UNK1 -0.0397 22 C13 8.6962 6.6446 -3.5192 C.ar 1 UNK1 -0.0540 23 C14 8.0573 6.6472 -2.2637 C.ar 1 UNK1 -0.0208 24 C15 7.1805 7.8343 -1.9590 C.3 1 UNK1 -0.0377 25 H 6.1151 1.6652 3.5764 H 1 UNK1 0.0245 26 H1 4.4387 1.1793 3.4940 H 1 UNK1 0.0245 27 H2 4.9378 2.7129 2.8217 H 1 UNK1 0.0245 28 H3 5.7780 0.0079 1.8161 H 1 UNK1 0.0464 29 H4 6.2601 1.5667 1.1438 H 1 UNK1 0.0464 30 H5 2.5116 0.0023 0.5036 H 1 UNK1 0.0464 31 H6 3.5983 -0.6790 1.7113 H 1 UNK1 0.0464 32 H7 4.0311 -0.7373 -1.2571 H 1 UNK1 0.0245 33 H8 3.5227 -2.0884 -0.2726 H 1 UNK1 0.0245 34 H9 5.1128 -1.3978 -0.0544 H 1 UNK1 0.0245 35 H10 3.0062 4.6771 -0.7861 H 1 UNK1 0.1682 36 H11 8.8759 3.3532 0.0015 H 1 UNK1 0.0278 37 H12 10.4501 3.2088 -0.7428 H 1 UNK1 0.0278 38 H13 9.0737 2.3927 -1.4447 H 1 UNK1 0.0278 39 H14 10.3359 3.7486 -3.3298 H 1 UNK1 0.0623 40 H15 9.9426 6.5095 -5.7755 H 1 UNK1 0.0278 41 H16 9.8715 4.7642 -5.8189 H 1 UNK1 0.0278 42 H17 11.2636 5.5651 -5.1306 H 1 UNK1 0.0278 43 H18 8.5358 7.4318 -4.1670 H 1 UNK1 0.0623 44 H19 6.7540 7.7218 -0.9841 H 1 UNK1 0.0278 45 H20 6.3977 7.8954 -2.6859 H 1 UNK1 0.0278 46 H21 7.7672 8.7285 -1.9907 H 1 UNK1 0.0278 @BOND 1 8 9 1 2 9 10 2 3 8 12 1 4 11 12 2 5 10 11 1 6 16 23 ar 7 16 17 ar 8 22 23 ar 9 20 22 ar 10 19 20 ar 11 17 19 ar 12 1 2 1 13 2 3 1 14 3 6 am 15 6 8 am 16 11 13 1 17 13 16 1 18 20 21 1 19 17 18 1 20 23 24 1 21 13 15 2 22 13 14 2 23 6 7 2 24 3 4 1 25 4 5 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 4 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 5 34 1 36 9 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 24 44 1 46 24 45 1 47 24 46 1 @MOLECULE FDBD02358 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8853 -1.6622 0.1818 C.3 1 UNK1 -0.0493 2 C1 2.1813 -0.1711 0.2362 C.3 1 UNK1 0.0119 3 N 2.9899 0.1786 1.4065 N.am 1 UNK1 -0.3010 4 C2 2.2695 0.4768 2.6459 C.3 1 UNK1 0.0119 5 C3 1.9086 1.9491 2.7525 C.3 1 UNK1 -0.0493 6 C4 4.3792 0.3001 1.4107 C.2 1 UNK1 0.2302 7 O 4.9941 0.6649 2.4175 O.2 1 UNK1 -0.2743 8 C5 5.1481 -0.0402 0.1469 C.3 1 UNK1 0.0991 9 Cl 5.2730 1.4019 -0.8776 Cl 1 UNK1 -0.1156 10 H 1.2947 -1.8772 -0.6841 H 1 UNK1 0.0245 11 H1 1.3481 -1.9515 1.0608 H 1 UNK1 0.0245 12 H2 2.8049 -2.2067 0.1305 H 1 UNK1 0.0245 13 H3 1.2562 0.3646 0.2813 H 1 UNK1 0.0462 14 H4 2.7341 0.0914 -0.6416 H 1 UNK1 0.0462 15 H5 2.8880 0.2113 3.4777 H 1 UNK1 0.0462 16 H6 1.3606 -0.0878 2.6447 H 1 UNK1 0.0462 17 H7 2.8031 2.5363 2.7557 H 1 UNK1 0.0245 18 H8 1.3673 2.1189 3.6597 H 1 UNK1 0.0245 19 H9 1.3013 2.2289 1.9171 H 1 UNK1 0.0245 20 H10 4.6339 -0.8125 -0.3860 H 1 UNK1 0.0525 21 H11 6.1294 -0.3780 0.4073 H 1 UNK1 0.0525 @BOND 1 1 2 1 2 2 3 1 3 3 6 am 4 6 8 1 5 8 9 1 6 6 7 2 7 3 4 1 8 4 5 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBD02359 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7755 1.8309 -0.9645 C.3 1 UNK1 -0.0527 2 C1 3.4132 1.2764 -0.4970 C.3 1 UNK1 0.0289 3 C2 2.7797 2.2481 0.5211 C.3 1 UNK1 -0.0527 4 C3 2.4673 1.0994 -1.7192 C.3 1 UNK1 0.0337 5 Cl 2.1085 2.6110 -2.6045 Cl 1 UNK1 -0.1245 6 C4 3.6110 -0.0969 0.1472 C.ar 1 UNK1 0.1107 7 N 3.1109 -1.2182 -0.3301 N.ar 1 UNK1 -0.1438 8 N1 3.4497 -2.3150 0.4321 N.ar 1 UNK1 -0.1212 9 C5 4.1720 -2.0151 1.4922 C.ar 1 UNK1 0.2179 10 N2 4.7067 -2.8311 2.4344 N.2 1 UNK1 -0.1892 11 C6 4.0554 -3.8843 2.7830 C.2 1 UNK1 0.1926 12 C7 2.7252 -4.3403 2.3329 C.3 1 UNK1 0.0351 13 C8 1.8050 -5.1120 3.2526 C.3 1 UNK1 -0.0411 14 C9 1.4799 -3.6935 2.8956 C.3 1 UNK1 -0.0411 15 O 4.6302 -4.6977 3.6900 O.2 1 UNK1 -0.4952 16 S 4.5299 -0.3260 1.5865 S.2 1 UNK1 -0.0305 17 H 5.2124 1.1555 -1.6701 H 1 UNK1 0.0239 18 H1 5.4260 1.9361 -0.1215 H 1 UNK1 0.0239 19 H2 4.6326 2.7856 -1.4260 H 1 UNK1 0.0239 20 H3 3.4355 2.3648 1.3584 H 1 UNK1 0.0239 21 H4 1.8423 1.8542 0.8544 H 1 UNK1 0.0239 22 H5 2.6220 3.1989 0.0563 H 1 UNK1 0.0239 23 H6 1.5428 0.6894 -1.3697 H 1 UNK1 0.0439 24 H7 2.9763 0.4573 -2.4073 H 1 UNK1 0.0439 25 H8 3.1286 -4.5123 1.3569 H 1 UNK1 0.0395 26 H9 2.1220 -5.3538 4.2456 H 1 UNK1 0.0273 27 H10 1.2840 -6.0446 3.1907 H 1 UNK1 0.0273 28 H11 0.6514 -3.4810 2.2527 H 1 UNK1 0.0273 29 H12 1.2781 -2.8024 3.4524 H 1 UNK1 0.0273 30 H13 5.4764 -4.4908 4.0350 H 1 UNK1 0.2934 @BOND 1 6 16 ar 2 6 7 ar 3 9 16 ar 4 8 9 ar 5 7 8 ar 6 12 14 1 7 12 13 1 8 13 14 1 9 1 2 1 10 2 6 1 11 9 10 1 12 10 11 2 13 11 15 1 14 11 12 1 15 2 4 1 16 4 5 1 17 2 3 1 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 @MOLECULE FDBD02360 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5210 -0.7984 2.2866 C.3 1 UNK1 -0.0374 2 C1 5.3647 -0.0281 1.0179 C.ar 1 UNK1 -0.0218 3 C2 6.1522 1.0647 0.7040 C.ar 1 UNK1 -0.0193 4 S 5.7261 1.7944 -0.7741 S.2 1 UNK1 -0.0997 5 C3 4.4639 0.6705 -1.0349 C.ar 1 UNK1 0.0083 6 C4 3.6053 0.8203 -2.2492 C.3 1 UNK1 -0.0316 7 C5 4.4114 -0.2852 -0.0313 C.ar 1 UNK1 0.0495 8 N 3.4807 -1.3364 -0.0525 N.am 1 UNK1 -0.2644 9 C6 3.8324 -2.6694 -0.6125 C.3 1 UNK1 0.0516 10 C7 4.6650 -2.5924 -1.8974 C.3 1 UNK1 -0.0439 11 C8 4.5493 -3.5763 0.4121 C.3 1 UNK1 0.0660 12 O 3.7300 -3.7882 1.5612 O.3 1 UNK1 -0.3811 13 C9 4.3318 -4.6722 2.4954 C.3 1 UNK1 0.0365 14 C10 2.2110 -1.1814 0.5360 C.2 1 UNK1 0.2348 15 O1 1.3566 -2.0736 0.4773 O.2 1 UNK1 -0.2740 16 C11 1.9323 0.1229 1.2819 C.3 1 UNK1 0.0994 17 Cl 0.1993 0.5332 1.2118 Cl 1 UNK1 -0.1156 18 H 6.3114 -0.3715 2.8680 H 1 UNK1 0.0278 19 H1 5.7560 -1.8171 2.0587 H 1 UNK1 0.0278 20 H2 4.6077 -0.7588 2.8427 H 1 UNK1 0.0278 21 H3 6.9200 1.4034 1.3046 H 1 UNK1 0.0697 22 H4 2.8694 0.0437 -2.2637 H 1 UNK1 0.0283 23 H5 4.2136 0.7517 -3.1268 H 1 UNK1 0.0283 24 H6 3.1183 1.7728 -2.2264 H 1 UNK1 0.0283 25 H7 2.8885 -3.1089 -0.8592 H 1 UNK1 0.0524 26 H8 5.6172 -2.1555 -1.6798 H 1 UNK1 0.0248 27 H9 4.1529 -1.9905 -2.6187 H 1 UNK1 0.0248 28 H10 4.8061 -3.5775 -2.2905 H 1 UNK1 0.0248 29 H11 5.4636 -3.1098 0.7143 H 1 UNK1 0.0578 30 H12 4.7480 -4.5222 -0.0468 H 1 UNK1 0.0578 31 H13 3.6821 -4.7990 3.3361 H 1 UNK1 0.0523 32 H14 5.2644 -4.2632 2.8238 H 1 UNK1 0.0523 33 H15 4.5024 -5.6206 2.0302 H 1 UNK1 0.0523 34 H16 2.4982 0.9120 0.8325 H 1 UNK1 0.0525 35 H17 2.2147 -0.0006 2.3066 H 1 UNK1 0.0525 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 5 7 ar 5 4 5 ar 6 1 2 1 7 5 6 1 8 7 8 1 9 8 14 am 10 14 16 1 11 16 17 1 12 14 15 2 13 8 9 1 14 9 11 1 15 11 12 1 16 12 13 1 17 9 10 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 6 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD02361 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6051 -0.7477 2.1762 C.3 1 UNK1 -0.0374 2 C1 5.3075 -0.1074 0.8602 C.ar 1 UNK1 -0.0218 3 C2 6.0272 0.9689 0.3747 C.ar 1 UNK1 -0.0193 4 S 5.4533 1.5325 -1.1251 S.2 1 UNK1 -0.0997 5 C3 4.2157 0.3509 -1.1670 C.ar 1 UNK1 0.0083 6 C4 3.2770 0.3377 -2.3287 C.3 1 UNK1 -0.0316 7 C5 4.2643 -0.4812 -0.0600 C.ar 1 UNK1 0.0495 8 N 3.3921 -1.5691 0.1169 N.am 1 UNK1 -0.2644 9 C6 3.8323 -2.9158 -0.3403 C.3 1 UNK1 0.0516 10 C7 3.9990 -3.8991 0.8236 C.3 1 UNK1 -0.0439 11 C8 2.9185 -3.5336 -1.4236 C.3 1 UNK1 0.0660 12 O 3.0039 -2.7731 -2.6334 O.3 1 UNK1 -0.3811 13 C9 2.2001 -3.3383 -3.6618 C.3 1 UNK1 0.0365 14 C10 2.1400 -1.3918 0.7123 C.2 1 UNK1 0.2348 15 O1 1.3557 -2.3353 0.8782 O.2 1 UNK1 -0.2740 16 C11 1.7368 -0.0051 1.1888 C.3 1 UNK1 0.0994 17 Cl 2.1279 0.1550 2.9140 Cl 1 UNK1 -0.1156 18 H 6.4368 -0.2536 2.6333 H 1 UNK1 0.0278 19 H1 5.8426 -1.7800 2.0250 H 1 UNK1 0.0278 20 H2 4.7490 -0.6683 2.8132 H 1 UNK1 0.0278 21 H3 6.8297 1.3873 0.8707 H 1 UNK1 0.0697 22 H4 2.5681 -0.4542 -2.2054 H 1 UNK1 0.0283 23 H5 3.8296 0.1843 -3.2320 H 1 UNK1 0.0283 24 H6 2.7609 1.2735 -2.3808 H 1 UNK1 0.0283 25 H7 4.7886 -2.7479 -0.7899 H 1 UNK1 0.0524 26 H8 3.0479 -4.0746 1.2813 H 1 UNK1 0.0248 27 H9 4.6716 -3.4860 1.5460 H 1 UNK1 0.0248 28 H10 4.3939 -4.8232 0.4561 H 1 UNK1 0.0248 29 H11 1.9067 -3.5321 -1.0756 H 1 UNK1 0.0578 30 H12 3.2359 -4.5368 -1.6181 H 1 UNK1 0.0578 31 H13 2.2876 -2.7463 -4.5488 H 1 UNK1 0.0523 32 H14 1.1781 -3.3580 -3.3455 H 1 UNK1 0.0523 33 H15 2.5299 -4.3358 -3.8647 H 1 UNK1 0.0523 34 H16 0.6851 0.1308 1.0460 H 1 UNK1 0.0525 35 H17 2.2678 0.7363 0.6291 H 1 UNK1 0.0525 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 5 7 ar 5 4 5 ar 6 1 2 1 7 5 6 1 8 7 8 1 9 8 14 am 10 14 16 1 11 16 17 1 12 14 15 2 13 8 9 1 14 9 11 1 15 11 12 1 16 12 13 1 17 9 10 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 6 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD02362 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1709 -1.9390 1.5132 C.3 1 UNK1 0.0029 2 N 2.5932 -1.2580 2.6627 N.am 1 UNK1 -0.3068 3 C1 1.3814 -0.4976 2.3981 C.3 1 UNK1 0.0029 4 C2 3.1999 -1.1238 3.9165 C.2 1 UNK1 0.2269 5 O 2.6235 -0.5093 4.8224 O.2 1 UNK1 -0.2746 6 C3 4.5929 -1.7719 4.1371 C.3 1 UNK1 0.0857 7 C4 5.4220 -1.0676 5.2181 C.ar 1 UNK1 -0.0312 8 C5 5.0161 -1.0509 6.5625 C.ar 1 UNK1 -0.0575 9 C6 5.7889 -0.4125 7.5346 C.ar 1 UNK1 -0.0615 10 C7 6.9830 0.2100 7.1799 C.ar 1 UNK1 -0.0617 11 C8 7.4052 0.1966 5.8529 C.ar 1 UNK1 -0.0615 12 C9 6.6313 -0.4366 4.8779 C.ar 1 UNK1 -0.0575 13 C10 4.5404 -3.2854 4.3605 C.ar 1 UNK1 -0.0312 14 C11 3.4275 -3.9230 4.9305 C.ar 1 UNK1 -0.0575 15 C12 3.4197 -5.3073 5.1180 C.ar 1 UNK1 -0.0615 16 C13 4.5257 -6.0709 4.7513 C.ar 1 UNK1 -0.0617 17 C14 5.6452 -5.4521 4.2014 C.ar 1 UNK1 -0.0615 18 C15 5.6545 -4.0697 4.0101 C.ar 1 UNK1 -0.0575 19 H 4.0524 -2.4646 1.8159 H 1 UNK1 0.0428 20 H1 3.4246 -1.2196 0.7629 H 1 UNK1 0.0428 21 H2 2.4604 -2.6334 1.1158 H 1 UNK1 0.0428 22 H3 1.0399 -0.7049 1.4055 H 1 UNK1 0.0428 23 H4 1.5885 0.5479 2.4930 H 1 UNK1 0.0428 24 H5 0.6246 -0.7766 3.1012 H 1 UNK1 0.0428 25 H6 5.1051 -1.6254 3.2091 H 1 UNK1 0.0492 26 H7 4.1361 -1.5160 6.8352 H 1 UNK1 0.0621 27 H8 5.4746 -0.4020 8.5175 H 1 UNK1 0.0618 28 H9 7.5541 0.6805 7.8993 H 1 UNK1 0.0618 29 H10 8.2914 0.6553 5.5896 H 1 UNK1 0.0618 30 H11 6.9508 -0.4413 3.8966 H 1 UNK1 0.0621 31 H12 2.6075 -3.3641 5.2137 H 1 UNK1 0.0621 32 H13 2.5918 -5.7658 5.5296 H 1 UNK1 0.0618 33 H14 4.5152 -7.0939 4.8871 H 1 UNK1 0.0618 34 H15 6.4679 -6.0155 3.9353 H 1 UNK1 0.0618 35 H16 6.4894 -3.6170 3.6064 H 1 UNK1 0.0621 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 13 14 ar 8 14 15 ar 9 13 18 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 1 2 1 14 2 4 am 15 4 6 1 16 6 13 1 17 6 7 1 18 4 5 2 19 2 3 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 6 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 18 35 1 @MOLECULE FDBD02363 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5954 -0.8975 -1.8265 C.3 1 UNK1 -0.0639 2 C1 5.4901 -1.0316 -0.6063 C.3 1 UNK1 -0.0398 3 C2 4.8066 -1.8100 0.5220 C.3 1 UNK1 0.0203 4 N 5.5850 -1.7496 1.7708 N.am 1 UNK1 -0.2407 5 C3 6.8652 -2.4813 1.7434 C.3 1 UNK1 0.0177 6 C4 7.2398 -3.2687 2.9941 C.3 1 UNK1 -0.0491 7 C5 5.2389 -1.0602 2.9452 C.2 1 UNK1 0.5183 8 O 5.8735 -1.0833 3.9950 O.2 1 UNK1 -0.1952 9 N1 4.0426 -0.3147 2.9311 N.am 1 UNK1 0.0907 10 C6 3.5786 0.6144 2.0325 C.2 1 UNK1 0.3445 11 N2 2.4482 1.1401 2.4460 N.2 1 UNK1 0.0495 12 C7 2.2891 0.5845 3.7027 C.2 1 UNK1 0.5862 13 N3 3.2067 -0.3482 4.0048 N.2 1 UNK1 0.2470 14 S 1.0015 1.0707 4.8045 S.O2 1 UNK1 0.1652 15 O1 1.3861 0.5605 6.1065 O.2 1 UNK1 -0.1269 16 O2 0.8100 2.4918 4.5629 O.2 1 UNK1 -0.1269 17 C8 -0.4159 0.1780 4.2095 C.3 1 UNK1 0.1128 18 C9 -1.7020 0.5356 4.9543 C.3 1 UNK1 -0.0322 19 C10 -1.7047 0.1134 6.4168 C.3 1 UNK1 -0.0637 20 H 5.1101 -0.3492 -2.5876 H 1 UNK1 0.0230 21 H1 3.6997 -0.3781 -1.5566 H 1 UNK1 0.0230 22 H2 4.3462 -1.8707 -2.1947 H 1 UNK1 0.0230 23 H3 5.7383 -0.0535 -0.2505 H 1 UNK1 0.0278 24 H4 6.3672 -1.5712 -0.8966 H 1 UNK1 0.0278 25 H5 4.7043 -2.8330 0.2257 H 1 UNK1 0.0466 26 H6 3.8495 -1.3670 0.7023 H 1 UNK1 0.0466 27 H7 7.6417 -1.7665 1.5674 H 1 UNK1 0.0464 28 H8 6.7476 -3.2180 0.9763 H 1 UNK1 0.0464 29 H9 7.3756 -2.5937 3.8132 H 1 UNK1 0.0245 30 H10 8.1492 -3.8047 2.8191 H 1 UNK1 0.0245 31 H11 6.4575 -3.9603 3.2278 H 1 UNK1 0.0245 32 H12 4.0538 0.8656 1.1515 H 1 UNK1 0.1682 33 H13 -0.2334 -0.8697 4.3276 H 1 UNK1 0.0545 34 H14 -0.5553 0.4456 3.1829 H 1 UNK1 0.0545 35 H15 -2.5212 0.0536 4.4629 H 1 UNK1 0.0280 36 H16 -1.7841 1.6023 4.9385 H 1 UNK1 0.0280 37 H17 -1.6239 -0.9516 6.4807 H 1 UNK1 0.0230 38 H18 -2.6168 0.4302 6.8778 H 1 UNK1 0.0230 39 H19 -0.8752 0.5648 6.9199 H 1 UNK1 0.0230 @BOND 1 9 10 1 2 10 11 2 3 9 13 1 4 12 13 2 5 11 12 1 6 1 2 1 7 2 3 1 8 3 4 1 9 4 7 am 10 7 9 am 11 12 14 1 12 14 17 1 13 17 18 1 14 18 19 1 15 14 16 2 16 14 15 2 17 7 8 2 18 4 5 1 19 5 6 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 3 25 1 26 3 26 1 27 5 27 1 28 5 28 1 29 6 29 1 30 6 30 1 31 6 31 1 32 10 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 @MOLECULE FDBD02364 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4924 -11.0970 2.7017 C.3 1 UNK1 -0.0454 2 C1 1.4517 -9.9227 2.7701 C.3 1 UNK1 0.0403 3 N 0.6787 -8.6890 2.7902 N.2 1 UNK1 -0.2519 4 C2 0.9864 -7.7271 3.5755 C.2 1 UNK1 0.2243 5 C3 2.0856 -7.5649 4.6260 C.3 1 UNK1 0.1718 6 C4 1.5618 -8.1434 5.9402 C.3 1 UNK1 -0.0190 7 O 3.3319 -8.1950 4.3566 O.3 1 UNK1 -0.4774 8 C5 4.0678 -7.7828 3.2829 C.ar 1 UNK1 0.1552 9 C6 3.8836 -6.5746 2.6091 C.ar 1 UNK1 0.0247 10 C7 4.6708 -6.2503 1.4938 C.ar 1 UNK1 0.1321 11 C8 5.6877 -7.1095 1.0659 C.ar 1 UNK1 -0.0169 12 C9 5.8852 -8.3238 1.7222 C.ar 1 UNK1 -0.0244 13 C10 5.0784 -8.6372 2.8238 C.ar 1 UNK1 0.1678 14 N1 5.2919 -9.9138 3.4749 N.pl3 1 UNK1 0.0600 15 O1 5.0058 -10.9267 2.8212 O.2 1 UNK1 -0.1260 16 O2 5.7846 -9.8994 4.6108 O.2 1 UNK1 -0.1260 17 O3 4.4205 -5.0141 0.9456 O.3 1 UNK1 -0.4544 18 C11 4.5286 -4.8129 -0.4114 C.ar 1 UNK1 0.1467 19 C12 4.1537 -5.7712 -1.3612 C.ar 1 UNK1 -0.0165 20 C13 4.2470 -5.4778 -2.7251 C.ar 1 UNK1 -0.0398 21 C14 4.6790 -4.2179 -3.1388 C.ar 1 UNK1 0.0426 22 C15 5.0167 -3.2432 -2.2043 C.ar 1 UNK1 -0.0215 23 C16 4.9374 -3.5414 -0.8430 C.ar 1 UNK1 0.0845 24 Cl 5.3487 -2.3013 0.2884 Cl 1 UNK1 -0.0797 25 Cl1 4.7800 -3.8600 -4.8182 Cl 1 UNK1 -0.0835 26 O4 0.1757 -6.6545 3.5104 O.2 1 UNK1 -0.4931 27 H 1.0482 -12.0112 2.6863 H 1 UNK1 0.0247 28 H1 -0.0983 -11.0237 1.8125 H 1 UNK1 0.0247 29 H2 -0.1490 -11.0839 3.5580 H 1 UNK1 0.0247 30 H3 2.0934 -9.9316 1.9139 H 1 UNK1 0.0506 31 H4 2.0505 -9.9922 3.6541 H 1 UNK1 0.0506 32 H5 2.2952 -6.5158 4.6448 H 1 UNK1 0.0830 33 H6 1.3830 -9.1917 5.8223 H 1 UNK1 0.0270 34 H7 0.6486 -7.6536 6.2067 H 1 UNK1 0.0270 35 H8 2.2872 -7.9899 6.7117 H 1 UNK1 0.0270 36 H9 3.1613 -5.9132 2.9344 H 1 UNK1 0.0692 37 H10 6.2884 -6.8464 0.2691 H 1 UNK1 0.0655 38 H11 6.6137 -8.9808 1.4017 H 1 UNK1 0.0643 39 H12 3.8085 -6.6941 -1.0544 H 1 UNK1 0.0655 40 H13 3.9963 -6.1932 -3.4254 H 1 UNK1 0.0633 41 H14 5.3231 -2.3081 -2.5152 H 1 UNK1 0.0648 42 H15 -0.5358 -6.6413 2.9008 H 1 UNK1 0.2935 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 18 19 ar 8 19 20 ar 9 18 23 ar 10 22 23 ar 11 21 22 ar 12 20 21 ar 13 1 2 1 14 2 3 1 15 3 4 2 16 4 26 1 17 4 5 1 18 5 7 1 19 7 8 1 20 10 17 1 21 17 18 1 22 21 25 1 23 23 24 1 24 13 14 1 25 14 16 2 26 14 15 2 27 5 6 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 2 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 6 35 1 37 9 36 1 38 11 37 1 39 12 38 1 40 19 39 1 41 20 40 1 42 22 41 1 43 26 42 1 @MOLECULE FDBD02365 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3777 1.2110 -0.8791 C.3 1 UNK1 -0.0491 2 C1 2.9910 0.4077 0.3563 C.3 1 UNK1 0.0180 3 N 2.8252 -1.0270 0.0833 N.am 1 UNK1 -0.2381 4 C2 1.4553 -1.5560 -0.1842 C.3 1 UNK1 0.0318 5 C3 0.8250 -2.1527 1.0900 C.3 1 UNK1 -0.0341 6 C4 0.0840 -1.1321 1.9454 C.3 1 UNK1 -0.0514 7 C5 -0.9835 -0.4049 1.1417 C.3 1 UNK1 -0.0529 8 C6 -0.3978 0.2881 -0.0806 C.3 1 UNK1 -0.0514 9 C7 0.4501 -0.6522 -0.9346 C.3 1 UNK1 -0.0341 10 C8 4.0221 -1.7829 0.1572 C.2 1 UNK1 0.5115 11 O 5.0928 -1.1985 0.3532 O.2 1 UNK1 -0.1958 12 N1 3.9943 -3.1655 0.0292 N.am 1 UNK1 0.0482 13 C9 5.1086 -4.0139 -0.1213 C.2 1 UNK1 0.5309 14 O1 6.2953 -3.7323 -0.0785 O.2 1 UNK1 -0.1942 15 N2 4.5157 -5.2653 -0.3535 N.am 1 UNK1 -0.1239 16 C10 5.1078 -6.5048 -0.7170 C.ar 1 UNK1 0.0785 17 C11 6.5116 -6.6067 -0.7703 C.ar 1 UNK1 -0.0372 18 C12 7.1553 -7.7801 -1.1826 C.ar 1 UNK1 -0.0599 19 C13 6.4123 -8.8907 -1.5522 C.ar 1 UNK1 -0.0603 20 C14 5.0253 -8.8329 -1.4903 C.ar 1 UNK1 -0.0415 21 C15 4.3709 -7.6618 -1.0713 C.ar 1 UNK1 0.0640 22 Cl 2.6400 -7.7860 -1.0570 Cl 1 UNK1 -0.0816 23 N3 3.1678 -5.1264 -0.2943 N.3 1 UNK1 -0.1089 24 N4 2.8718 -3.9271 -0.0677 N.3 1 UNK1 0.0009 25 H 3.4826 2.2426 -0.6153 H 1 UNK1 0.0245 26 H1 2.6161 1.1089 -1.6237 H 1 UNK1 0.0245 27 H2 4.3060 0.8456 -1.2660 H 1 UNK1 0.0245 28 H3 2.0670 0.7910 0.7361 H 1 UNK1 0.0464 29 H4 3.7875 0.5076 1.0637 H 1 UNK1 0.0464 30 H5 1.6511 -2.3214 -0.9058 H 1 UNK1 0.0502 31 H6 1.6047 -2.5858 1.6811 H 1 UNK1 0.0283 32 H7 0.1031 -2.8754 0.7716 H 1 UNK1 0.0283 33 H8 -0.3816 -1.6376 2.7655 H 1 UNK1 0.0266 34 H9 0.7913 -0.4101 2.2967 H 1 UNK1 0.0266 35 H10 -1.7172 -1.1139 0.8193 H 1 UNK1 0.0265 36 H11 -1.4207 0.3428 1.7700 H 1 UNK1 0.0265 37 H12 -1.2006 0.6653 -0.6790 H 1 UNK1 0.0266 38 H13 0.2381 1.0760 0.2654 H 1 UNK1 0.0266 39 H14 -0.2178 -1.2896 -1.4755 H 1 UNK1 0.0283 40 H15 1.0505 -0.0116 -1.5462 H 1 UNK1 0.0283 41 H16 7.0831 -5.7920 -0.4972 H 1 UNK1 0.0637 42 H17 8.1862 -7.8182 -1.2114 H 1 UNK1 0.0618 43 H18 6.8845 -9.7515 -1.8700 H 1 UNK1 0.0618 44 H19 4.4686 -9.6605 -1.7554 H 1 UNK1 0.0633 45 H20 2.7587 -5.4137 -1.1834 H 1 UNK1 0.1703 46 H21 2.2931 -3.5751 -0.8303 H 1 UNK1 0.2205 @BOND 1 16 17 ar 2 17 18 ar 3 16 21 ar 4 20 21 ar 5 19 20 ar 6 18 19 ar 7 4 9 1 8 4 5 1 9 8 9 1 10 7 8 1 11 6 7 1 12 5 6 1 13 12 24 1 14 12 13 am 15 23 24 1 16 15 23 1 17 13 15 am 18 1 2 1 19 2 3 1 20 3 10 am 21 10 12 am 22 15 16 1 23 21 22 1 24 13 14 2 25 10 11 2 26 3 4 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 23 45 1 48 24 46 1 @MOLECULE FDBD02366 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7005 1.2342 -0.5141 C.3 1 UNK1 0.0210 2 N -0.5360 -0.2155 -0.3820 N.am 1 UNK1 -0.2483 3 C1 -1.5497 -1.1278 -0.2045 C.3 1 UNK1 0.3193 4 N1 -1.0314 -2.3173 -0.1293 N.3 1 UNK1 -0.1030 5 N2 0.3588 -2.1946 -0.2596 N.am 1 UNK1 -0.1254 6 C2 1.2547 -3.2012 -0.2354 C.2 1 UNK1 0.3584 7 O 2.4401 -2.9629 -0.3603 O.2 1 UNK1 -0.2459 8 N3 0.8362 -4.4720 -0.0728 N.am 1 UNK1 -0.1654 9 S 1.9210 -5.7196 -0.1683 S.O2 1 UNK1 0.0793 10 O1 3.0077 -5.3721 0.6788 O.2 1 UNK1 -0.1497 11 O2 1.1702 -6.9166 -0.0179 O.2 1 UNK1 -0.1497 12 C3 2.5562 -5.7338 -1.8118 C.ar 1 UNK1 0.1503 13 C4 3.8955 -5.4806 -2.0376 C.ar 1 UNK1 -0.0315 14 C5 4.3943 -5.4911 -3.3269 C.ar 1 UNK1 -0.0597 15 C6 3.5548 -5.7554 -4.3935 C.ar 1 UNK1 -0.0582 16 C7 2.2152 -6.0096 -4.1730 C.ar 1 UNK1 -0.0177 17 C8 1.7131 -6.0048 -2.8794 C.ar 1 UNK1 0.1565 18 O3 0.3955 -6.2551 -2.6598 O.3 1 UNK1 -0.4037 19 C9 -0.4155 -6.5153 -3.8072 C.3 1 UNK1 0.5753 20 F 0.0740 -7.6407 -4.4787 F 1 UNK1 -0.1328 21 F1 -1.7340 -6.7504 -3.4028 F 1 UNK1 -0.1328 22 F2 -0.3805 -5.4095 -4.6635 F 1 UNK1 -0.1328 23 C10 0.6342 -0.8835 -0.4195 C.2 1 UNK1 0.3574 24 O4 1.7386 -0.3926 -0.5640 O.2 1 UNK1 -0.2442 25 O5 -2.8700 -0.8349 -0.1211 O.3 1 UNK1 -0.4658 26 C11 -3.7672 -1.9315 0.0648 C.3 1 UNK1 0.0819 27 H 0.2758 1.6999 -0.6486 H 1 UNK1 0.0459 28 H1 -1.3287 1.4514 -1.3780 H 1 UNK1 0.0459 29 H2 -1.1709 1.6301 0.3859 H 1 UNK1 0.0459 30 H3 -0.1003 -4.6558 0.1002 H 1 UNK1 0.1784 31 H4 4.5532 -5.2739 -1.2063 H 1 UNK1 0.0638 32 H5 5.4414 -5.2923 -3.5015 H 1 UNK1 0.0618 33 H6 3.9468 -5.7627 -5.3998 H 1 UNK1 0.0619 34 H7 1.5599 -6.2159 -5.0063 H 1 UNK1 0.0655 35 H8 -4.7905 -1.5592 0.1150 H 1 UNK1 0.0661 36 H9 -3.6731 -2.6239 -0.7717 H 1 UNK1 0.0661 37 H10 -3.5226 -2.4478 0.9931 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 23 am 6 2 3 1 7 3 4 1 8 3 25 1 9 4 5 1 10 5 6 am 11 5 23 am 12 6 7 2 13 6 8 am 14 8 9 1 15 8 30 1 16 9 10 2 17 9 11 2 18 9 12 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 31 1 23 14 15 ar 24 14 32 1 25 15 16 ar 26 15 33 1 27 16 17 ar 28 16 34 1 29 17 18 1 30 18 19 1 31 19 20 1 32 19 21 1 33 19 22 1 34 23 24 2 35 25 26 1 36 26 35 1 37 26 36 1 38 26 37 1 @MOLECULE FDBD02367 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6077 -9.9234 -3.3729 C.ar 1 UNK1 -0.0617 2 C1 4.1317 -8.6582 -3.1204 C.ar 1 UNK1 -0.0609 3 C2 4.5870 -8.3337 -1.8401 C.ar 1 UNK1 -0.0466 4 C3 4.4964 -9.2614 -0.7898 C.ar 1 UNK1 0.0681 5 C4 3.9933 -10.5397 -1.0666 C.ar 1 UNK1 -0.0466 6 C5 3.5469 -10.8671 -2.3498 C.ar 1 UNK1 -0.0609 7 C6 4.9568 -8.9411 0.5667 C.ar 1 UNK1 0.3238 8 N 5.6894 -9.7481 1.3151 N.ar 1 UNK1 -0.2752 9 C7 6.0494 -8.9706 2.3995 C.ar 1 UNK1 0.2651 10 C8 6.8886 -9.4872 3.4983 C.2 1 UNK1 0.2830 11 O 7.1439 -8.8900 4.5388 O.2 1 UNK1 -0.2669 12 N1 7.3950 -10.7435 3.2720 N.am 1 UNK1 -0.3227 13 N2 5.5953 -7.7121 2.3360 N.ar 1 UNK1 0.0341 14 N3 4.7861 -7.7384 1.2496 N.ar 1 UNK1 -0.0248 15 C9 3.9292 -6.6369 0.9834 C.ar 1 UNK1 0.2428 16 C10 4.3034 -5.3600 1.4155 C.ar 1 UNK1 0.0140 17 C11 3.4982 -4.2610 1.1120 C.ar 1 UNK1 -0.0367 18 C12 2.2911 -4.4351 0.4273 C.ar 1 UNK1 0.0467 19 C13 1.8547 -5.7179 0.0597 C.ar 1 UNK1 0.0027 20 C14 2.7064 -6.8115 0.3214 C.ar 1 UNK1 0.0193 21 C15 0.5336 -5.9397 -0.6417 C.3 1 UNK1 0.0745 22 O1 0.0728 -7.2706 -0.3961 O.3 1 UNK1 -0.3689 23 C16 -1.1761 -7.5539 -1.0414 C.3 1 UNK1 0.1203 24 C17 -1.5014 -9.0434 -0.9279 C.3 1 UNK1 0.3641 25 C18 -2.8342 -9.3445 -1.5984 C.3 1 UNK1 0.4562 26 F -3.1227 -10.6665 -1.6035 F 1 UNK1 -0.1649 27 F1 -3.8597 -8.7108 -0.9765 F 1 UNK1 -0.1649 28 F2 -2.8471 -8.9260 -2.8891 F 1 UNK1 -0.1649 29 F3 -0.5028 -9.7640 -1.5146 F 1 UNK1 -0.1933 30 F4 -1.5286 -9.4177 0.3812 F 1 UNK1 -0.1933 31 Cl 1.3757 -3.0188 0.0503 Cl 1 UNK1 -0.0832 32 H 3.2648 -10.1617 -4.3167 H 1 UNK1 0.0618 33 H1 4.1837 -7.9604 -3.8789 H 1 UNK1 0.0618 34 H2 4.9944 -7.4020 -1.6643 H 1 UNK1 0.0626 35 H3 3.9520 -11.2462 -0.3155 H 1 UNK1 0.0626 36 H4 3.1716 -11.8095 -2.5398 H 1 UNK1 0.0618 37 H5 5.9247 -10.6879 1.1400 H 1 UNK1 0.1734 38 H6 7.1848 -11.2154 2.4339 H 1 UNK1 0.1454 39 H7 7.9682 -11.1723 3.9479 H 1 UNK1 0.1454 40 H8 5.1723 -5.2310 1.9571 H 1 UNK1 0.0685 41 H9 3.7954 -3.3140 1.3946 H 1 UNK1 0.0634 42 H10 2.4239 -7.7572 0.0199 H 1 UNK1 0.0688 43 H11 0.6618 -5.7967 -1.6943 H 1 UNK1 0.0610 44 H12 -0.1864 -5.2418 -0.2683 H 1 UNK1 0.0610 45 H13 -1.1095 -7.2841 -2.0747 H 1 UNK1 0.0623 46 H14 -1.9511 -6.9895 -0.5664 H 1 UNK1 0.0623 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 16 17 ar 8 17 18 ar 9 15 16 ar 10 15 20 ar 11 19 20 ar 12 18 19 ar 13 7 14 ar 14 7 8 ar 15 13 14 ar 16 9 13 ar 17 8 9 ar 18 4 7 1 19 9 10 1 20 10 12 am 21 10 11 2 22 14 15 1 23 18 31 1 24 19 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 30 1 29 24 29 1 30 24 25 1 31 25 28 1 32 25 27 1 33 25 26 1 34 1 32 1 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 12 38 1 41 12 39 1 42 16 40 1 43 17 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD02368 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4900 1.5019 1.0341 C.3 1 UNK1 0.0736 2 S 0.4648 0.2288 0.2474 S.O2 1 UNK1 0.0425 3 O 0.6563 -1.0281 0.8820 O.2 1 UNK1 -0.1554 4 O1 -0.8404 0.7283 -0.0098 O.2 1 UNK1 -0.1554 5 N 1.1306 0.0329 -1.2562 N.am 1 UNK1 -0.1861 6 C1 2.3806 -0.4554 -1.3812 C.2 1 UNK1 0.2651 7 O2 3.0191 -0.7520 -0.3903 O.2 1 UNK1 -0.2685 8 C2 2.9751 -0.6303 -2.7236 C.ar 1 UNK1 0.0718 9 C3 2.3008 -1.3679 -3.6972 C.ar 1 UNK1 -0.0050 10 C4 2.8636 -1.5271 -4.9524 C.ar 1 UNK1 0.1294 11 C5 4.0955 -0.9536 -5.2395 C.ar 1 UNK1 -0.0171 12 C6 4.7648 -0.2230 -4.2755 C.ar 1 UNK1 -0.0273 13 C7 4.2102 -0.0534 -3.0232 C.ar 1 UNK1 0.1385 14 N1 4.9306 0.7298 -1.9942 N.pl3 1 UNK1 0.0572 15 O3 6.0636 1.1215 -2.2095 O.2 1 UNK1 -0.1261 16 O4 4.3903 0.9826 -0.9323 O.2 1 UNK1 -0.1261 17 O5 2.2105 -2.2451 -5.9035 O.3 1 UNK1 -0.4545 18 C8 2.6978 -3.4730 -6.2228 C.ar 1 UNK1 0.1467 19 C9 3.7582 -4.0079 -5.5058 C.ar 1 UNK1 -0.0173 20 C10 4.2518 -5.2561 -5.8323 C.ar 1 UNK1 -0.0466 21 C11 3.6905 -5.9728 -6.8732 C.ar 1 UNK1 0.0564 22 C12 2.6341 -5.4427 -7.5903 C.ar 1 UNK1 -0.0282 23 C13 2.1317 -4.1968 -7.2637 C.ar 1 UNK1 0.0837 24 Cl 0.8051 -3.5312 -8.1642 Cl 1 UNK1 -0.0797 25 C14 4.2319 -7.3340 -7.2270 C.3 1 UNK1 0.4175 26 F 3.5496 -8.3118 -6.4952 F 1 UNK1 -0.1659 27 F1 4.0530 -7.5658 -8.5950 F 1 UNK1 -0.1659 28 F2 5.5955 -7.3879 -6.9193 F 1 UNK1 -0.1659 29 H 2.5220 1.1551 1.0881 H 1 UNK1 0.0482 30 H1 1.4451 2.4188 0.4465 H 1 UNK1 0.0482 31 H2 1.1190 1.6966 2.0403 H 1 UNK1 0.0482 32 H3 0.6211 0.2696 -2.0469 H 1 UNK1 0.1764 33 H4 1.3431 -1.8136 -3.4725 H 1 UNK1 0.0662 34 H5 4.5323 -1.0792 -6.2192 H 1 UNK1 0.0655 35 H6 5.7228 0.2200 -4.5045 H 1 UNK1 0.0642 36 H7 4.1977 -3.4486 -4.6930 H 1 UNK1 0.0655 37 H8 5.0772 -5.6726 -5.2741 H 1 UNK1 0.0624 38 H9 2.1980 -6.0042 -8.4033 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 am 9 5 32 1 10 6 7 2 11 6 8 1 12 8 13 ar 13 8 9 ar 14 9 10 ar 15 9 33 1 16 10 11 ar 17 10 17 1 18 11 12 ar 19 11 34 1 20 12 13 ar 21 12 35 1 22 13 14 1 23 14 15 2 24 14 16 2 25 17 18 1 26 18 23 ar 27 18 19 ar 28 19 20 ar 29 19 36 1 30 20 21 ar 31 20 37 1 32 21 22 ar 33 21 25 1 34 22 23 ar 35 22 38 1 36 23 24 1 37 25 26 1 38 25 27 1 39 25 28 1 @MOLECULE FDBD02369 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2066 1.5904 -0.9022 C.3 1 UNK1 -0.0440 2 C1 1.0842 0.0654 -0.9168 C.3 1 UNK1 0.0820 3 S 0.4886 -0.5089 0.6975 S.O2 1 UNK1 0.0451 4 O 1.4774 -0.3007 1.6966 O.2 1 UNK1 -0.1551 5 O1 -0.8582 -0.1056 0.9044 O.2 1 UNK1 -0.1551 6 N 0.4030 -2.1556 0.5444 N.am 1 UNK1 -0.1859 7 C2 1.5275 -2.8742 0.3558 C.2 1 UNK1 0.2651 8 O2 2.6045 -2.3136 0.2981 O.2 1 UNK1 -0.2685 9 C3 1.4510 -4.3445 0.2192 C.ar 1 UNK1 0.0718 10 C4 0.8303 -5.1081 1.2081 C.ar 1 UNK1 -0.0050 11 C5 0.7621 -6.4846 1.0730 C.ar 1 UNK1 0.1295 12 C6 1.3108 -7.1014 -0.0438 C.ar 1 UNK1 -0.0171 13 C7 1.9264 -6.3458 -1.0242 C.ar 1 UNK1 -0.0273 14 C8 1.9944 -4.9727 -0.9024 C.ar 1 UNK1 0.1385 15 N1 2.6543 -4.1678 -1.9549 N.pl3 1 UNK1 0.0572 16 O3 3.2413 -4.7219 -2.8671 O.2 1 UNK1 -0.1261 17 O4 2.6102 -2.9515 -1.9089 O.2 1 UNK1 -0.1261 18 O5 0.1584 -7.2323 2.0339 O.3 1 UNK1 -0.4516 19 C9 0.1143 -8.5800 1.8602 C.ar 1 UNK1 0.1816 20 C10 -0.9545 -9.1604 1.1915 C.ar 1 UNK1 0.0865 21 C11 -0.9965 -10.5312 1.0159 C.ar 1 UNK1 -0.0280 22 C12 0.0246 -11.3244 1.5059 C.ar 1 UNK1 0.0591 23 C13 1.0909 -10.7500 2.1725 C.ar 1 UNK1 -0.0111 24 C14 1.1416 -9.3783 2.3464 C.ar 1 UNK1 0.1674 25 F 2.1837 -8.8172 2.9978 F 1 UNK1 -0.2016 26 C15 -0.0253 -12.8182 1.3134 C.3 1 UNK1 0.4176 27 F1 0.6055 -13.1547 0.1108 F 1 UNK1 -0.1659 28 F2 0.6313 -13.4476 2.3764 F 1 UNK1 -0.1659 29 F3 -1.3589 -13.2391 1.2742 F 1 UNK1 -0.1659 30 Cl -2.2379 -8.1661 0.5767 Cl 1 UNK1 -0.0796 31 H 1.9115 1.8910 -0.1270 H 1 UNK1 0.0246 32 H1 1.5645 1.9355 -1.8722 H 1 UNK1 0.0246 33 H2 0.2311 2.0313 -0.6970 H 1 UNK1 0.0246 34 H3 0.3793 -0.2351 -1.6921 H 1 UNK1 0.0515 35 H4 2.0597 -0.3754 -1.1220 H 1 UNK1 0.0515 36 H5 -0.4565 -2.6029 0.5905 H 1 UNK1 0.1765 37 H6 0.4047 -4.6273 2.0765 H 1 UNK1 0.0662 38 H7 1.2566 -8.1751 -0.1467 H 1 UNK1 0.0655 39 H8 2.3516 -6.8311 -1.8902 H 1 UNK1 0.0642 40 H9 -1.8281 -10.9830 0.4956 H 1 UNK1 0.0639 41 H10 1.8870 -11.3721 2.5541 H 1 UNK1 0.0653 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 2 9 3 5 2 10 3 6 1 11 6 7 am 12 6 36 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 37 1 19 11 12 ar 20 11 18 1 21 12 13 ar 22 12 38 1 23 13 14 ar 24 13 39 1 25 14 15 1 26 15 16 2 27 15 17 2 28 18 19 1 29 19 24 ar 30 19 20 ar 31 20 21 ar 32 20 30 1 33 21 22 ar 34 21 40 1 35 22 23 ar 36 22 26 1 37 23 24 ar 38 23 41 1 39 24 25 1 40 26 27 1 41 26 28 1 42 26 29 1 @MOLECULE FDBD02370 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5687 -1.3336 -1.3662 C.3 1 UNK1 0.0261 2 N 1.6040 -1.1853 0.1136 N.am 1 UNK1 -0.1752 3 C1 2.2000 0.0028 0.6484 C.2 1 UNK1 0.2791 4 O 2.5790 0.8800 -0.1307 O.2 1 UNK1 -0.2681 5 C2 2.4035 0.2125 2.1523 C.3 1 UNK1 0.0463 6 N1 3.2860 -0.7679 2.8155 N.4 1 UNK1 0.2387 7 C3 4.6008 -0.9043 2.1542 C.3 1 UNK1 0.0200 8 P 5.4850 -2.1286 3.1587 P.3 1 UNK1 0.1538 9 O1 6.9389 -2.3165 2.8937 O.2 1 UNK1 -0.4553 10 O2 5.1120 -1.7105 4.6662 O.3 1 UNK1 -0.3540 11 O3 4.6173 -3.4721 3.0254 O.3 1 UNK1 -0.3540 12 S 0.8763 -2.4369 0.9698 S.O2 1 UNK1 0.0446 13 O4 1.3399 -3.6877 0.4096 O.2 1 UNK1 -0.1552 14 O5 0.9806 -2.1909 2.3913 O.2 1 UNK1 -0.1552 15 C4 -0.8392 -2.2382 0.5365 C.3 1 UNK1 0.0738 16 H 1.0991 -2.2608 -1.6206 H 1 UNK1 0.0447 17 H1 2.5676 -1.3227 -1.7497 H 1 UNK1 0.0447 18 H2 1.0141 -0.5240 -1.7927 H 1 UNK1 0.0447 19 H3 1.4446 0.1658 2.6247 H 1 UNK1 0.0913 20 H4 2.8879 1.1611 2.2545 H 1 UNK1 0.0913 21 H5 2.8237 -1.6771 2.8095 H 1 UNK1 0.2023 22 H6 3.4556 -0.4321 3.7636 H 1 UNK1 0.2023 23 H7 5.1218 0.0303 2.1507 H 1 UNK1 0.0893 24 H8 4.5137 -1.2026 1.1303 H 1 UNK1 0.0893 25 H9 -1.2049 -1.3176 0.9410 H 1 UNK1 0.0482 26 H10 -1.4049 -3.0534 0.9369 H 1 UNK1 0.0482 27 H11 -0.9387 -2.2242 -0.5288 H 1 UNK1 0.0482 @BOND 1 1 2 1 2 2 12 1 3 12 15 1 4 12 14 2 5 12 13 2 6 2 3 am 7 3 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 11 1 12 8 10 1 13 8 9 2 14 3 4 2 15 1 16 1 16 1 17 1 17 1 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 15 25 1 25 15 26 1 26 15 27 1 @MOLECULE FDBD02371 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0207 1.5248 0.0101 C.3 1 UNK1 -0.0612 2 C1 0.0013 -0.0051 0.0020 C.3 1 UNK1 -0.0311 3 C2 0.7177 -0.4981 -1.2568 C.3 1 UNK1 -0.0612 4 C3 0.7418 -0.5111 1.2415 C.3 1 UNK1 0.0154 5 N -0.0087 -0.1407 2.4439 N.am 1 UNK1 -0.2986 6 C4 0.4567 -0.4841 3.6613 C.2 1 UNK1 0.3099 7 O 1.4495 -1.1787 3.7587 O.2 1 UNK1 -0.2522 8 N1 -0.1787 -0.0573 4.7706 N.am 1 UNK1 -0.2083 9 C5 -1.3270 0.8639 4.8067 C.3 1 UNK1 0.0451 10 C6 -1.6292 0.9925 6.3130 C.3 1 UNK1 0.0610 11 N2 -0.6232 0.1343 6.9534 N.2 1 UNK1 -0.2349 12 C7 0.1298 -0.4113 6.0605 C.2 1 UNK1 0.2857 13 O1 1.1418 -1.2514 6.3684 O.2 1 UNK1 -0.4813 14 H 1.0015 1.9029 0.0022 H 1 UNK1 0.0233 15 H1 -0.5483 1.8852 -0.8729 H 1 UNK1 0.0233 16 H2 -0.5311 1.8760 0.9069 H 1 UNK1 0.0233 17 H3 -1.0210 -0.3832 0.0099 H 1 UNK1 0.0311 18 H4 1.7400 -0.1199 -1.2647 H 1 UNK1 0.0233 19 H5 0.7334 -1.5880 -1.2626 H 1 UNK1 0.0233 20 H6 0.1901 -0.1376 -2.1399 H 1 UNK1 0.0233 21 H7 0.8353 -1.5959 1.1913 H 1 UNK1 0.0465 22 H8 1.7344 -0.0623 1.2802 H 1 UNK1 0.0465 23 H9 -0.8406 0.3517 2.3639 H 1 UNK1 0.1503 24 H10 -1.0570 1.8319 4.3845 H 1 UNK1 0.0489 25 H11 -2.1794 0.4369 4.2784 H 1 UNK1 0.0489 26 H12 -1.5129 2.0261 6.6390 H 1 UNK1 0.0525 27 H13 -2.6342 0.6324 6.5330 H 1 UNK1 0.0525 28 H14 1.2501 -1.4057 7.3169 H 1 UNK1 0.2951 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 am 15 5 23 1 16 6 7 2 17 6 8 am 18 8 12 1 19 8 9 1 20 9 10 1 21 9 24 1 22 9 25 1 23 10 11 1 24 10 26 1 25 10 27 1 26 11 12 2 27 12 13 1 28 13 28 1 @MOLECULE FDBD02372 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.2677 7.0836 7.5572 C.3 1 UNK1 -0.0644 2 C1 18.3379 5.8756 7.4503 C.3 1 UNK1 -0.0449 3 C2 17.0740 5.9930 6.5027 C.3 1 UNK1 0.0129 4 C3 17.5020 6.5884 5.1490 C.3 1 UNK1 -0.0540 5 C4 16.5920 4.5092 6.3252 C.3 1 UNK1 -0.0449 6 C5 15.5352 4.1971 5.2711 C.3 1 UNK1 -0.0644 7 C6 15.9968 6.8644 7.1461 C.ar 1 UNK1 0.0914 8 C7 14.5964 6.9728 6.8871 C.ar 1 UNK1 0.0237 9 C8 14.1239 7.8153 7.8638 C.ar 1 UNK1 0.2244 10 N 12.8661 8.2744 8.1711 N.am 1 UNK1 -0.2500 11 C9 12.6219 8.8382 9.4137 C.2 1 UNK1 0.2575 12 O 13.3508 8.7620 10.3935 O.2 1 UNK1 -0.2695 13 C10 11.3499 9.5775 9.5465 C.ar 1 UNK1 0.1201 14 C11 11.3263 10.9022 10.0212 C.ar 1 UNK1 0.1357 15 C12 10.0849 11.4908 10.3024 C.ar 1 UNK1 -0.0190 16 C13 8.8944 10.7981 10.1071 C.ar 1 UNK1 -0.0548 17 C14 8.9204 9.5011 9.6018 C.ar 1 UNK1 -0.0190 18 C15 10.1422 8.8853 9.3005 C.ar 1 UNK1 0.1357 19 O1 10.2400 7.6115 8.7940 O.3 1 UNK1 -0.4942 20 C16 9.0455 7.0054 8.3090 C.3 1 UNK1 0.0788 21 O2 12.3502 11.7749 10.2845 O.3 1 UNK1 -0.4942 22 C17 13.6491 11.5566 9.7534 C.3 1 UNK1 0.0788 23 O3 15.1747 8.2731 8.5869 O.2 1 UNK1 -0.3391 24 N1 16.3371 7.7098 8.1286 N.ar 1 UNK1 -0.0805 25 H 20.0702 6.8577 8.2279 H 1 UNK1 0.0230 26 H1 18.7191 7.9242 7.9277 H 1 UNK1 0.0230 27 H2 19.6648 7.3147 6.5909 H 1 UNK1 0.0230 28 H3 17.9786 5.6622 8.4353 H 1 UNK1 0.0272 29 H4 18.9397 5.1135 7.0008 H 1 UNK1 0.0272 30 H5 17.8267 7.5981 5.2901 H 1 UNK1 0.0239 31 H6 16.6722 6.5716 4.4736 H 1 UNK1 0.0239 32 H7 18.3046 6.0092 4.7424 H 1 UNK1 0.0239 33 H8 16.1977 4.1925 7.2681 H 1 UNK1 0.0272 34 H9 17.4633 3.9961 5.9753 H 1 UNK1 0.0272 35 H10 14.6147 4.6735 5.5369 H 1 UNK1 0.0230 36 H11 15.3866 3.1388 5.2175 H 1 UNK1 0.0230 37 H12 15.8628 4.5600 4.3193 H 1 UNK1 0.0230 38 H13 14.0583 6.5185 6.1327 H 1 UNK1 0.0688 39 H14 12.1398 8.2032 7.5103 H 1 UNK1 0.1581 40 H15 10.0539 12.4578 10.6616 H 1 UNK1 0.0654 41 H16 7.9930 11.2452 10.3365 H 1 UNK1 0.0620 42 H17 8.0363 8.9913 9.4486 H 1 UNK1 0.0654 43 H18 9.2657 6.0229 7.9468 H 1 UNK1 0.0660 44 H19 8.6430 7.5969 7.5134 H 1 UNK1 0.0660 45 H20 8.3306 6.9411 9.1025 H 1 UNK1 0.0660 46 H21 14.3013 12.3429 10.0715 H 1 UNK1 0.0660 47 H22 13.6000 11.5444 8.6846 H 1 UNK1 0.0660 48 H23 14.0246 10.6180 10.1039 H 1 UNK1 0.0660 @BOND 1 13 14 ar 2 14 15 ar 3 13 18 ar 4 17 18 ar 5 16 17 ar 6 15 16 ar 7 7 8 ar 8 8 9 ar 9 7 24 ar 10 23 24 ar 11 9 23 ar 12 1 2 1 13 2 3 1 14 3 7 1 15 9 10 1 16 10 11 am 17 11 13 1 18 14 21 1 19 21 22 1 20 18 19 1 21 19 20 1 22 11 12 2 23 3 5 1 24 5 6 1 25 3 4 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 4 30 1 32 4 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 6 36 1 38 6 37 1 39 8 38 1 40 10 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @MOLECULE FDBD02373 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4126 -7.9894 -2.2728 C.3 1 UNK1 -0.0493 2 C1 1.3462 -6.6102 -2.9026 C.3 1 UNK1 0.0119 3 N 2.5819 -6.1931 -3.5699 N.am 1 UNK1 -0.2990 4 C2 2.8875 -6.8144 -4.8583 C.3 1 UNK1 0.0119 5 C3 3.8629 -7.9771 -4.7285 C.3 1 UNK1 -0.0493 6 C4 3.4886 -5.4007 -2.8547 C.2 1 UNK1 0.2560 7 O 3.3586 -5.2540 -1.6310 O.2 1 UNK1 -0.2715 8 C5 4.5104 -4.5343 -3.6581 C.3 1 UNK1 0.1728 9 C6 5.4269 -3.7564 -2.7071 C.3 1 UNK1 -0.0191 10 O1 5.3672 -5.2252 -4.5588 O.3 1 UNK1 -0.4793 11 C7 5.5692 -4.7563 -5.8386 C.ar 1 UNK1 0.1293 12 C8 5.0361 -3.5650 -6.3425 C.ar 1 UNK1 -0.0193 13 C9 5.1786 -3.2395 -7.6917 C.ar 1 UNK1 -0.0577 14 C10 5.8705 -4.0891 -8.5475 C.ar 1 UNK1 -0.0538 15 C11 6.4638 -5.2607 -8.0634 C.ar 1 UNK1 -0.0144 16 C12 7.1870 -6.0975 -8.9293 C.ar 1 UNK1 -0.0539 17 C13 7.8044 -7.2558 -8.4578 C.ar 1 UNK1 -0.0612 18 C14 7.7071 -7.5895 -7.1139 C.ar 1 UNK1 -0.0611 19 C15 6.9790 -6.7741 -6.2453 C.ar 1 UNK1 -0.0505 20 C16 6.3333 -5.5992 -6.6926 C.ar 1 UNK1 0.0238 21 H 0.4750 -8.2154 -1.8094 H 1 UNK1 0.0245 22 H1 2.1883 -8.0081 -1.5360 H 1 UNK1 0.0245 23 H2 1.6214 -8.7171 -3.0289 H 1 UNK1 0.0245 24 H3 1.1247 -5.9005 -2.1331 H 1 UNK1 0.0462 25 H4 0.5894 -6.6538 -3.6577 H 1 UNK1 0.0462 26 H5 3.3177 -6.0758 -5.5020 H 1 UNK1 0.0462 27 H6 1.9731 -7.2002 -5.2582 H 1 UNK1 0.0462 28 H7 4.7902 -7.6220 -4.3298 H 1 UNK1 0.0245 29 H8 4.0317 -8.4104 -5.6922 H 1 UNK1 0.0245 30 H9 3.4521 -8.7157 -4.0723 H 1 UNK1 0.0245 31 H10 3.8703 -3.9098 -4.2457 H 1 UNK1 0.0828 32 H11 6.0343 -4.4434 -2.1557 H 1 UNK1 0.0270 33 H12 4.8316 -3.1823 -2.0282 H 1 UNK1 0.0270 34 H13 6.0545 -3.1006 -3.2735 H 1 UNK1 0.0270 35 H14 4.5334 -2.9218 -5.7111 H 1 UNK1 0.0654 36 H15 4.7690 -2.3650 -8.0557 H 1 UNK1 0.0619 37 H16 5.9474 -3.8536 -9.5493 H 1 UNK1 0.0624 38 H17 7.2626 -5.8517 -9.9287 H 1 UNK1 0.0624 39 H18 8.3314 -7.8623 -9.1054 H 1 UNK1 0.0618 40 H19 8.1722 -8.4390 -6.7573 H 1 UNK1 0.0618 41 H20 6.9105 -7.0365 -5.2496 H 1 UNK1 0.0625 @BOND 1 12 13 ar 2 11 12 ar 3 13 14 ar 4 14 15 ar 5 15 16 ar 6 15 20 ar 7 16 17 ar 8 17 18 ar 9 18 19 ar 10 19 20 ar 11 11 20 ar 12 1 2 1 13 2 3 1 14 3 6 am 15 6 8 1 16 8 10 1 17 10 11 1 18 8 9 1 19 6 7 2 20 3 4 1 21 4 5 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 4 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD02374 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9715 -2.6397 0.7363 C.3 1 UNK1 -0.0493 2 C1 3.1260 -1.2450 0.1481 C.3 1 UNK1 0.0119 3 N 3.0460 -0.1929 1.1668 N.am 1 UNK1 -0.2990 4 C2 1.7783 0.5405 1.2786 C.3 1 UNK1 0.0119 5 C3 0.5765 -0.3434 1.5750 C.3 1 UNK1 -0.0493 6 C4 4.2373 0.1293 1.8344 C.2 1 UNK1 0.2560 7 O 5.2725 -0.5066 1.6234 O.2 1 UNK1 -0.2715 8 C5 4.2311 1.2973 2.8495 C.3 1 UNK1 0.1728 9 C6 3.8142 0.7420 4.2094 C.3 1 UNK1 -0.0191 10 O1 5.5202 1.8976 3.0140 O.3 1 UNK1 -0.4793 11 C7 5.7971 2.9849 2.2142 C.ar 1 UNK1 0.1293 12 C8 5.2564 3.1482 0.9329 C.ar 1 UNK1 -0.0193 13 C9 5.5568 4.2799 0.1788 C.ar 1 UNK1 -0.0577 14 C10 6.4150 5.2494 0.6904 C.ar 1 UNK1 -0.0538 15 C11 6.9995 5.0946 1.9546 C.ar 1 UNK1 -0.0144 16 C12 7.8826 6.0660 2.4536 C.ar 1 UNK1 -0.0539 17 C13 8.4794 5.9166 3.7046 C.ar 1 UNK1 -0.0612 18 C14 8.1985 4.7939 4.4743 C.ar 1 UNK1 -0.0611 19 C15 7.3182 3.8225 3.9947 C.ar 1 UNK1 -0.0505 20 C16 6.6999 3.9467 2.7317 C.ar 1 UNK1 0.0238 21 H 3.0374 -3.3662 -0.0465 H 1 UNK1 0.0245 22 H1 2.0196 -2.7201 1.2183 H 1 UNK1 0.0245 23 H2 3.7488 -2.8136 1.4507 H 1 UNK1 0.0245 24 H3 2.3482 -1.0874 -0.5696 H 1 UNK1 0.0462 25 H4 4.0949 -1.1880 -0.3023 H 1 UNK1 0.0462 26 H5 1.6016 1.0499 0.3544 H 1 UNK1 0.0462 27 H6 1.8807 1.2115 2.1057 H 1 UNK1 0.0462 28 H7 0.4348 -1.0343 0.7704 H 1 UNK1 0.0245 29 H8 -0.2969 0.2657 1.6801 H 1 UNK1 0.0245 30 H9 0.7462 -0.8833 2.4831 H 1 UNK1 0.0245 31 H10 3.5587 2.0417 2.4773 H 1 UNK1 0.0828 32 H11 4.5228 0.0056 4.5264 H 1 UNK1 0.0270 33 H12 2.8457 0.2941 4.1301 H 1 UNK1 0.0270 34 H13 3.7819 1.5371 4.9247 H 1 UNK1 0.0270 35 H14 4.6310 2.4249 0.5447 H 1 UNK1 0.0654 36 H15 5.1433 4.3998 -0.7591 H 1 UNK1 0.0619 37 H16 6.6232 6.0920 0.1321 H 1 UNK1 0.0624 38 H17 8.0927 6.9021 1.8863 H 1 UNK1 0.0624 39 H18 9.1278 6.6374 4.0581 H 1 UNK1 0.0618 40 H19 8.6404 4.6785 5.3997 H 1 UNK1 0.0618 41 H20 7.1148 2.9948 4.5766 H 1 UNK1 0.0625 @BOND 1 12 13 ar 2 11 12 ar 3 13 14 ar 4 14 15 ar 5 15 16 ar 6 15 20 ar 7 16 17 ar 8 17 18 ar 9 18 19 ar 10 19 20 ar 11 11 20 ar 12 1 2 1 13 2 3 1 14 3 6 am 15 6 8 1 16 8 10 1 17 10 11 1 18 8 9 1 19 6 7 2 20 3 4 1 21 4 5 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 4 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD02375 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1630 0.9291 1.4910 C.ar 1 UNK1 -0.0612 2 C1 1.3409 1.6732 1.5182 C.ar 1 UNK1 -0.0611 3 C2 2.4969 1.1740 1.0001 C.ar 1 UNK1 -0.0523 4 C3 2.5058 -0.1083 0.4295 C.ar 1 UNK1 0.0033 5 C4 1.3089 -0.8658 0.4013 C.ar 1 UNK1 -0.0161 6 C5 0.1345 -0.3176 0.9458 C.ar 1 UNK1 -0.0540 7 C6 1.3164 -2.1501 -0.1688 C.ar 1 UNK1 -0.0539 8 C7 2.4687 -2.6567 -0.6883 C.ar 1 UNK1 -0.0594 9 C8 3.6506 -1.9226 -0.6660 C.ar 1 UNK1 -0.0399 10 C9 3.6850 -0.6586 -0.1167 C.ar 1 UNK1 0.0414 11 N 4.8750 0.0689 -0.0989 N.am 1 UNK1 -0.2809 12 C10 6.0533 -0.5700 0.0427 C.2 1 UNK1 0.2491 13 O 6.0739 -1.7648 0.2652 O.2 1 UNK1 -0.2698 14 C11 7.3212 0.1828 -0.0728 C.ar 1 UNK1 0.0510 15 C12 7.6574 0.8090 -1.2700 C.ar 1 UNK1 -0.0488 16 C13 8.8431 1.5117 -1.3731 C.ar 1 UNK1 -0.0610 17 C14 9.7023 1.5984 -0.2918 C.ar 1 UNK1 -0.0609 18 C15 9.3854 0.9833 0.9045 C.ar 1 UNK1 -0.0470 19 C16 8.1925 0.2753 1.0287 C.ar 1 UNK1 0.0709 20 C17 7.8486 -0.3840 2.3063 C.2 1 UNK1 0.3375 21 O1 6.8495 -1.0699 2.3860 O.2 1 UNK1 -0.2451 22 O2 8.6434 -0.2239 3.3821 O.3 1 UNK1 -0.4771 23 H -0.7395 1.3461 1.9128 H 1 UNK1 0.0618 24 H1 1.3367 2.6603 1.9564 H 1 UNK1 0.0618 25 H2 3.4023 1.7621 1.0277 H 1 UNK1 0.0624 26 H3 -0.7856 -0.8830 0.9319 H 1 UNK1 0.0624 27 H4 0.4090 -2.7351 -0.1946 H 1 UNK1 0.0624 28 H5 2.4653 -3.6447 -1.1245 H 1 UNK1 0.0618 29 H6 4.5511 -2.3477 -1.0841 H 1 UNK1 0.0636 30 H7 4.8546 1.0345 -0.1883 H 1 UNK1 0.1552 31 H8 6.9918 0.7453 -2.1182 H 1 UNK1 0.0625 32 H9 9.1007 1.9959 -2.3034 H 1 UNK1 0.0618 33 H10 10.6263 2.1498 -0.3835 H 1 UNK1 0.0618 34 H11 10.0609 1.0549 1.7441 H 1 UNK1 0.0626 35 H12 8.3775 -0.6746 4.1953 H 1 UNK1 0.2954 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 26 1 13 7 8 ar 14 7 27 1 15 8 9 ar 16 8 28 1 17 9 10 ar 18 9 29 1 19 10 11 1 20 11 12 am 21 11 30 1 22 12 13 2 23 12 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 31 1 28 16 17 ar 29 16 32 1 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 34 1 34 19 20 1 35 20 21 2 36 20 22 1 37 22 35 1 @MOLECULE FDBD02376 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4443 4.6308 4.4828 C.3 1 UNK1 -0.0416 2 C1 8.0447 5.3866 3.3132 C.3 1 UNK1 0.0449 3 O 7.6826 4.7248 2.1062 O.3 1 UNK1 -0.3785 4 C2 8.1852 5.3528 0.9177 C.3 1 UNK1 0.0638 5 C3 9.6859 5.0643 0.6963 C.3 1 UNK1 0.0432 6 N 10.2745 5.6741 -0.5170 N.am 1 UNK1 -0.2677 7 C4 10.0034 4.8405 -1.6346 C.2 1 UNK1 0.2345 8 O1 9.0792 4.0096 -1.5709 O.2 1 UNK1 -0.2740 9 C5 10.7701 4.8209 -2.9422 C.3 1 UNK1 0.0994 10 Cl 12.4220 4.2463 -2.7206 Cl 1 UNK1 -0.1156 11 C6 11.0771 6.8632 -0.4248 C.2 1 UNK1 0.0422 12 C7 11.2478 7.6596 0.6868 C.2 1 UNK1 -0.0537 13 C8 12.2380 8.8285 0.7508 C.3 1 UNK1 -0.0420 14 C9 10.5415 7.5928 2.0260 C.3 1 UNK1 -0.0420 15 C10 11.8191 7.3438 -1.6282 C.ar 1 UNK1 -0.0037 16 C11 11.1360 7.9094 -2.7194 C.ar 1 UNK1 -0.0528 17 C12 11.8300 8.3134 -3.8638 C.ar 1 UNK1 -0.0611 18 C13 13.2217 8.2490 -3.8983 C.ar 1 UNK1 -0.0617 19 C14 13.9259 7.7821 -2.7909 C.ar 1 UNK1 -0.0611 20 C15 13.2272 7.3084 -1.6784 C.ar 1 UNK1 -0.0528 21 H 7.7098 5.1192 5.3971 H 1 UNK1 0.0252 22 H1 7.8206 3.6292 4.4911 H 1 UNK1 0.0252 23 H2 6.3789 4.6108 4.3854 H 1 UNK1 0.0252 24 H3 9.1104 5.4067 3.4068 H 1 UNK1 0.0557 25 H4 7.6770 6.3914 3.3018 H 1 UNK1 0.0557 26 H5 8.0462 6.4104 1.0016 H 1 UNK1 0.0575 27 H6 7.6472 4.9546 0.0829 H 1 UNK1 0.0575 28 H7 9.8122 4.0040 0.6280 H 1 UNK1 0.0491 29 H8 10.1976 5.5041 1.5267 H 1 UNK1 0.0491 30 H9 10.7987 5.8128 -3.3424 H 1 UNK1 0.0525 31 H10 10.2711 4.1518 -3.6116 H 1 UNK1 0.0525 32 H11 12.7577 8.9072 -0.1812 H 1 UNK1 0.0275 33 H12 12.9419 8.6570 1.5382 H 1 UNK1 0.0275 34 H13 11.7055 9.7371 0.9400 H 1 UNK1 0.0275 35 H14 9.8394 6.7853 2.0191 H 1 UNK1 0.0275 36 H15 10.0250 8.5130 2.2031 H 1 UNK1 0.0275 37 H16 11.2614 7.4329 2.8013 H 1 UNK1 0.0275 38 H17 10.1117 8.0275 -2.6750 H 1 UNK1 0.0624 39 H18 11.3103 8.6602 -4.6852 H 1 UNK1 0.0618 40 H19 13.7309 8.5474 -4.7449 H 1 UNK1 0.0618 41 H20 14.9579 7.7862 -2.7926 H 1 UNK1 0.0618 42 H21 13.7523 6.9248 -0.8771 H 1 UNK1 0.0624 @BOND 1 15 16 ar 2 16 17 ar 3 15 20 ar 4 19 20 ar 5 18 19 ar 6 17 18 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 6 1 12 6 11 1 13 11 15 1 14 11 12 2 15 12 14 1 16 12 13 1 17 6 7 am 18 7 9 1 19 9 10 1 20 7 8 2 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 9 30 1 31 9 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 14 37 1 38 16 38 1 39 17 39 1 40 18 40 1 41 19 41 1 42 20 42 1 @MOLECULE FDBD02377 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK1 -0.1170 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK1 -0.0803 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK1 0.0901 4 C3 1.4175 1.9974 -0.0007 C.3 1 UNK1 -0.0326 5 C4 -0.7579 1.9746 -1.2294 C.3 1 UNK1 -0.0326 6 N -0.7036 1.9402 1.2154 N.am 1 UNK1 -0.2956 7 C5 -0.8427 3.2623 1.4372 C.2 1 UNK1 0.2452 8 O -0.3991 4.0627 0.6371 O.2 1 UNK1 -0.2702 9 C6 -1.5347 3.7392 2.6536 C.ar 1 UNK1 0.0395 10 C7 -2.0400 2.8227 3.5769 C.ar 1 UNK1 -0.0312 11 C8 -2.6854 3.2740 4.7111 C.ar 1 UNK1 0.0431 12 C9 -2.8317 4.6327 4.9333 C.ar 1 UNK1 -0.0250 13 C10 -2.3330 5.5467 4.0208 C.ar 1 UNK1 0.0431 14 C11 -1.6802 5.1076 2.8859 C.ar 1 UNK1 -0.0312 15 Cl -2.5223 7.2484 4.3074 Cl 1 UNK1 -0.0835 16 Cl1 -3.3151 2.1356 5.8605 Cl 1 UNK1 -0.0835 17 H 0.0322 -2.2278 -0.0102 H 1 UNK1 0.1229 18 H1 1.9277 1.6458 -0.8975 H 1 UNK1 0.0260 19 H2 1.4027 3.0872 0.0052 H 1 UNK1 0.0260 20 H3 1.9447 1.6363 0.8823 H 1 UNK1 0.0260 21 H4 -1.7805 1.5973 -1.2217 H 1 UNK1 0.0260 22 H5 -0.7727 3.0645 -1.2234 H 1 UNK1 0.0260 23 H6 -0.2477 1.6231 -2.1262 H 1 UNK1 0.0260 24 H7 -1.0575 1.3015 1.8539 H 1 UNK1 0.1504 25 H8 -1.9267 1.7625 3.4045 H 1 UNK1 0.0640 26 H9 -3.3373 4.9810 5.8218 H 1 UNK1 0.0647 27 H10 -1.2916 5.8215 2.1748 H 1 UNK1 0.0640 @BOND 1 1 2 3 2 1 17 1 3 2 3 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 18 1 8 4 19 1 9 4 20 1 10 5 21 1 11 5 22 1 12 5 23 1 13 6 7 am 14 6 24 1 15 7 8 2 16 7 9 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 25 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 15 1 27 14 27 1 @MOLECULE FDBD02378 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0027 1.4050 0.0107 C.ar 1 UNK1 -0.0610 2 C1 1.1871 2.1159 -0.0139 C.ar 1 UNK1 -0.0610 3 C2 2.4037 1.4521 -0.0335 C.ar 1 UNK1 -0.0502 4 C3 2.4320 0.0624 -0.0280 C.ar 1 UNK1 0.0344 5 C4 1.2265 -0.6610 -0.0024 C.ar 1 UNK1 0.0340 6 C5 0.0153 0.0185 0.0165 C.ar 1 UNK1 -0.0502 7 C6 1.2649 -2.1408 0.0039 C.2 1 UNK1 0.2068 8 O 0.2285 -2.7763 0.0255 O.2 1 UNK1 -0.2856 9 C7 2.5541 -2.8395 -0.0164 C.2 1 UNK1 0.1130 10 C8 3.7168 -2.1499 -0.0406 C.2 1 UNK1 0.1036 11 C9 3.7170 -0.6691 -0.0481 C.2 1 UNK1 0.2093 12 O1 4.7667 -0.0588 -0.0694 O.2 1 UNK1 -0.2852 13 N 4.9210 -2.8359 -0.0584 N.am 1 UNK1 -0.2790 14 C10 5.7853 -2.6537 -1.0764 C.2 1 UNK1 0.2501 15 O2 5.4698 -1.9658 -2.0239 O.2 1 UNK1 -0.2725 16 C11 7.1438 -3.3049 -1.0371 C.3 1 UNK1 0.1833 17 Cl 8.1134 -2.7585 -2.4555 Cl 1 UNK1 -0.0945 18 Cl1 7.9900 -2.8385 0.4851 Cl 1 UNK1 -0.0945 19 Cl2 2.5878 -4.5752 -0.0087 Cl 1 UNK1 -0.0775 20 H -0.9393 1.9328 0.0300 H 1 UNK1 0.0618 21 H1 1.1648 3.1956 -0.0183 H 1 UNK1 0.0618 22 H2 3.3266 2.0128 -0.0535 H 1 UNK1 0.0625 23 H3 -0.9139 -0.5315 0.0365 H 1 UNK1 0.0625 24 H4 5.1416 -3.4472 0.6617 H 1 UNK1 0.1550 25 H5 7.0285 -4.3883 -1.0714 H 1 UNK1 0.0732 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 19 1 17 10 11 1 18 10 13 1 19 11 12 2 20 13 14 am 21 13 24 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 25 1 @MOLECULE FDBD02379 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0481 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0272 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0481 4 N -1.3723 -0.5112 0.0124 N.3 1 UNK1 -0.1643 5 C3 -2.2686 -0.1755 1.1216 C.3 1 UNK1 0.0105 6 S -1.9128 -1.4638 -1.2296 S.O2 1 UNK1 0.1140 7 O -3.3279 -1.3353 -1.2474 O.2 1 UNK1 -0.1379 8 O1 -1.0912 -1.1664 -2.3502 O.2 1 UNK1 -0.1379 9 N1 -1.5912 -3.0352 -0.8178 N.am 1 UNK1 -0.1714 10 C4 -2.2087 -3.5941 0.2418 C.2 1 UNK1 0.2653 11 O2 -3.0018 -2.9446 0.8953 O.2 1 UNK1 -0.2685 12 C5 -1.9219 -4.9953 0.6089 C.ar 1 UNK1 0.0586 13 C6 -1.0069 -5.7415 -0.1368 C.ar 1 UNK1 -0.0212 14 C7 -0.7422 -7.0538 0.2126 C.ar 1 UNK1 0.0903 15 C8 -1.3873 -7.6277 1.3055 C.ar 1 UNK1 0.1488 16 C9 -2.2944 -6.8890 2.0454 C.ar 1 UNK1 -0.0053 17 C10 -2.5610 -5.5769 1.7073 C.ar 1 UNK1 0.0560 18 Cl -3.6994 -4.6544 2.6383 Cl 1 UNK1 -0.0827 19 F -1.1272 -8.9094 1.6441 F 1 UNK1 -0.2033 20 N2 0.1759 -7.8067 -0.5343 N.ar 1 UNK1 -0.2262 21 C11 -0.2485 -8.5233 -1.5946 C.ar 1 UNK1 0.2616 22 O3 -1.4257 -8.5201 -1.9071 O.2 1 UNK1 -0.2671 23 C12 0.6865 -9.2790 -2.3414 C.ar 1 UNK1 0.0316 24 C13 1.9859 -9.2649 -1.9740 C.ar 1 UNK1 0.1313 25 C14 3.0016 -10.0606 -2.7528 C.3 1 UNK1 0.4327 26 F1 2.3645 -10.7272 -3.8049 F 1 UNK1 -0.1645 27 F2 3.9742 -9.1973 -3.2687 F 1 UNK1 -0.1645 28 F3 3.6089 -10.9957 -1.9079 F 1 UNK1 -0.1645 29 N3 2.3760 -8.5245 -0.8915 N.ar 1 UNK1 -0.2923 30 C15 3.7856 -8.5091 -0.4927 C.3 1 UNK1 0.0167 31 C16 1.4779 -7.8064 -0.1930 C.ar 1 UNK1 0.3367 32 O4 1.8461 -7.1554 0.7657 O.2 1 UNK1 -0.2459 33 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0245 34 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0245 35 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0245 36 H3 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0475 37 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0245 38 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0245 39 H6 0.2319 -0.1594 2.1383 H 1 UNK1 0.0245 40 H7 -2.8038 0.7455 0.8903 H 1 UNK1 0.0408 41 H8 -2.9842 -0.9845 1.2681 H 1 UNK1 0.0408 42 H9 -1.6846 -0.0376 2.0316 H 1 UNK1 0.0408 43 H10 -0.9584 -3.5534 -1.3393 H 1 UNK1 0.1779 44 H11 -0.5075 -5.2955 -0.9843 H 1 UNK1 0.0647 45 H12 -2.7919 -7.3388 2.8919 H 1 UNK1 0.0662 46 H13 0.3651 -9.8594 -3.1936 H 1 UNK1 0.0692 47 H14 4.2996 -7.6965 -1.0063 H 1 UNK1 0.0457 48 H15 3.8568 -8.3605 0.5847 H 1 UNK1 0.0457 49 H16 4.2492 -9.4587 -0.7600 H 1 UNK1 0.0457 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 36 1 8 3 37 1 9 3 38 1 10 3 39 1 11 4 5 1 12 4 6 1 13 5 40 1 14 5 41 1 15 5 42 1 16 6 7 2 17 6 8 2 18 6 9 1 19 9 10 am 20 9 43 1 21 10 11 2 22 10 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 44 1 27 14 15 ar 28 14 20 1 29 15 16 ar 30 15 19 1 31 16 17 ar 32 16 45 1 33 17 18 1 34 20 31 ar 35 20 21 ar 36 21 22 2 37 21 23 ar 38 23 24 ar 39 23 46 1 40 24 25 1 41 24 29 ar 42 25 26 1 43 25 27 1 44 25 28 1 45 29 30 1 46 29 31 ar 47 30 47 1 48 30 48 1 49 30 49 1 50 31 32 2 @MOLECULE FDBD02380 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0754 -2.4481 0.5774 C.3 1 UNK1 -0.0467 2 C1 2.8808 -1.3353 -0.4584 C.3 1 UNK1 0.0207 3 C2 1.5551 -1.5315 -1.1954 C.3 1 UNK1 -0.0467 4 N 3.1123 0.0029 0.1393 N.am 1 UNK1 -0.2942 5 C3 2.1527 0.5031 1.1502 C.3 1 UNK1 0.0400 6 C4 0.7363 0.7468 0.6856 C.ar 1 UNK1 -0.0301 7 C5 -0.3417 0.2539 1.4388 C.ar 1 UNK1 -0.0571 8 C6 -1.6567 0.4915 1.0383 C.ar 1 UNK1 -0.0615 9 C7 -1.9119 1.2329 -0.1129 C.ar 1 UNK1 -0.0617 10 C8 -0.8516 1.7521 -0.8548 C.ar 1 UNK1 -0.0615 11 C9 0.4651 1.5233 -0.4504 C.ar 1 UNK1 -0.0571 12 C10 4.4067 0.5474 0.2666 C.2 1 UNK1 0.2215 13 O 4.6597 1.3280 1.1939 O.2 1 UNK1 -0.2750 14 C11 5.5451 0.2076 -0.7474 C.3 1 UNK1 0.0388 15 C12 6.1506 -1.1871 -0.5082 C.3 1 UNK1 -0.0517 16 C13 5.0848 0.4015 -2.2049 C.3 1 UNK1 -0.0517 17 C14 6.7040 1.2111 -0.4913 C.3 1 UNK1 -0.0517 18 H 4.0047 -2.3022 1.0873 H 1 UNK1 0.0247 19 H1 3.0846 -3.3973 0.0836 H 1 UNK1 0.0247 20 H2 2.2727 -2.4216 1.2844 H 1 UNK1 0.0247 21 H3 3.6279 -1.3961 -1.2220 H 1 UNK1 0.0495 22 H4 0.7474 -1.4840 -0.4953 H 1 UNK1 0.0247 23 H5 1.5532 -2.4866 -1.6779 H 1 UNK1 0.0247 24 H6 1.4373 -0.7612 -1.9287 H 1 UNK1 0.0247 25 H7 2.5334 1.4295 1.5268 H 1 UNK1 0.0514 26 H8 2.0777 -0.2801 1.8754 H 1 UNK1 0.0514 27 H9 -0.1592 -0.2894 2.2970 H 1 UNK1 0.0621 28 H10 -2.4409 0.1177 1.5953 H 1 UNK1 0.0618 29 H11 -2.8844 1.3977 -0.4163 H 1 UNK1 0.0618 30 H12 -1.0404 2.3066 -1.7045 H 1 UNK1 0.0618 31 H13 1.2447 1.9287 -0.9916 H 1 UNK1 0.0621 32 H14 6.4542 -1.2736 0.5142 H 1 UNK1 0.0239 33 H15 6.9999 -1.3212 -1.1450 H 1 UNK1 0.0239 34 H16 5.4186 -1.9361 -0.7274 H 1 UNK1 0.0239 35 H17 4.6727 1.3821 -2.3213 H 1 UNK1 0.0239 36 H18 4.3403 -0.3289 -2.4440 H 1 UNK1 0.0239 37 H19 5.9216 0.2860 -2.8616 H 1 UNK1 0.0239 38 H20 6.3506 2.2099 -0.6411 H 1 UNK1 0.0239 39 H21 7.5059 1.0109 -1.1708 H 1 UNK1 0.0239 40 H22 7.0534 1.1034 0.5143 H 1 UNK1 0.0239 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 4 1 9 4 12 am 10 12 14 1 11 14 17 1 12 14 16 1 13 14 15 1 14 12 13 2 15 4 5 1 16 5 6 1 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 5 25 1 26 5 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 10 30 1 31 11 31 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 17 40 1 @MOLECULE FDBD02381 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8081 -0.3288 -1.2520 C.3 1 UNK1 -0.0445 2 C1 -0.0174 -0.0288 0.0007 C.3 1 UNK1 0.0832 3 C2 -1.3882 -0.6382 -0.1431 C.2 1 UNK1 0.2261 4 O -1.6428 -1.6930 0.3985 O.2 1 UNK1 -0.2746 5 N -2.3311 -0.0109 -0.8738 N.am 1 UNK1 -0.3139 6 C3 -3.6637 -0.6033 -1.0136 C.3 1 UNK1 0.0217 7 C4 -4.5355 0.3024 -1.8858 C.3 1 UNK1 0.0604 8 C5 -5.9063 -0.3070 -2.0296 C.2 1 UNK1 0.3083 9 O1 -6.1599 -1.3578 -1.4900 O.2 1 UNK1 -0.2508 10 O2 -6.8454 0.3177 -2.7573 O.3 1 UNK1 -0.4679 11 C6 -8.1429 -0.3272 -2.8523 C.3 1 UNK1 0.0817 12 S 0.8090 -0.7352 1.4529 S.3 1 UNK1 -0.1112 13 C7 -0.1195 -0.0755 2.7973 C.ar 1 UNK1 0.0290 14 C8 -1.1165 0.8610 2.5597 C.ar 1 UNK1 -0.0199 15 C9 -1.8455 1.3784 3.6199 C.ar 1 UNK1 0.0906 16 C10 -1.5764 0.9582 4.9180 C.ar 1 UNK1 0.1488 17 C11 -0.5826 0.0251 5.1522 C.ar 1 UNK1 -0.0050 18 C12 0.1418 -0.4966 4.0963 C.ar 1 UNK1 0.0572 19 Cl 1.3883 -1.6675 4.3942 Cl 1 UNK1 -0.0823 20 F -2.2860 1.4623 5.9513 F 1 UNK1 -0.2033 21 N1 -2.8529 2.3248 3.3832 N.ar 1 UNK1 -0.2261 22 C13 -2.5524 3.6393 3.3815 C.ar 1 UNK1 0.2616 23 O3 -1.4098 4.0087 3.5847 O.2 1 UNK1 -0.2671 24 C14 -3.5768 4.5857 3.1411 C.ar 1 UNK1 0.0316 25 C15 -4.8353 4.1496 2.9183 C.ar 1 UNK1 0.1313 26 C16 -5.9440 5.1368 2.6592 C.3 1 UNK1 0.4327 27 F1 -5.4294 6.4371 2.6991 F 1 UNK1 -0.1645 28 F2 -6.4998 4.8937 1.3986 F 1 UNK1 -0.1645 29 F3 -6.9322 4.9962 3.6395 F 1 UNK1 -0.1645 30 N2 -5.0988 2.8069 2.9283 N.ar 1 UNK1 -0.2923 31 C17 -6.4639 2.3335 2.6861 C.3 1 UNK1 0.0167 32 C18 -4.1149 1.9172 3.1531 C.ar 1 UNK1 0.3367 33 O4 -4.3711 0.7286 3.1578 O.2 1 UNK1 -0.2459 34 H 0.9749 -1.4032 -1.3286 H 1 UNK1 0.0245 35 H1 0.2699 0.0191 -2.1338 H 1 UNK1 0.0245 36 H2 1.7677 0.1841 -1.1863 H 1 UNK1 0.0245 37 H3 -0.1106 1.0501 0.1247 H 1 UNK1 0.0508 38 H4 -2.1275 0.8327 -1.3070 H 1 UNK1 0.1487 39 H5 -3.5780 -1.5844 -1.4808 H 1 UNK1 0.0467 40 H6 -4.1198 -0.7082 -0.0292 H 1 UNK1 0.0467 41 H7 -4.6212 1.2835 -1.4186 H 1 UNK1 0.0393 42 H8 -4.0794 0.4073 -2.8702 H 1 UNK1 0.0393 43 H9 -8.0271 -1.3113 -3.3064 H 1 UNK1 0.0661 44 H10 -8.5689 -0.4351 -1.8549 H 1 UNK1 0.0661 45 H11 -8.8066 0.2808 -3.4671 H 1 UNK1 0.0661 46 H12 -1.3238 1.1863 1.5509 H 1 UNK1 0.0651 47 H13 -0.3749 -0.2997 6.1611 H 1 UNK1 0.0662 48 H14 -3.3551 5.6427 3.1363 H 1 UNK1 0.0692 49 H15 -6.6077 2.1703 1.6180 H 1 UNK1 0.0457 50 H16 -6.6243 1.3976 3.2215 H 1 UNK1 0.0457 51 H17 -7.1754 3.0802 3.0386 H 1 UNK1 0.0457 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 12 1 7 2 37 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 38 1 12 6 7 1 13 6 39 1 14 6 40 1 15 7 8 1 16 7 41 1 17 7 42 1 18 8 9 2 19 8 10 1 20 10 11 1 21 11 43 1 22 11 44 1 23 11 45 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 46 1 29 15 16 ar 30 15 21 1 31 16 17 ar 32 16 20 1 33 17 18 ar 34 17 47 1 35 18 19 1 36 21 32 ar 37 21 22 ar 38 22 23 2 39 22 24 ar 40 24 25 ar 41 24 48 1 42 25 26 1 43 25 30 ar 44 26 27 1 45 26 28 1 46 26 29 1 47 30 31 1 48 30 32 ar 49 31 49 1 50 31 50 1 51 31 51 1 52 32 33 2 @MOLECULE FDBD02382 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0545 1.2743 0.4199 C.2 1 UNK1 -0.0908 2 C1 0.0422 -0.0381 0.2036 C.2 1 UNK1 0.0045 3 C2 1.3327 -0.7705 -0.0600 C.3 1 UNK1 -0.0353 4 C3 -1.2307 -0.7745 0.2217 C.2 1 UNK1 0.2434 5 O -2.2722 -0.1834 0.4345 O.2 1 UNK1 -0.2702 6 N -1.2431 -2.1043 0.0026 N.am 1 UNK1 -0.2817 7 C4 -2.4392 -2.8206 0.1158 C.ar 1 UNK1 0.0351 8 C5 -2.4307 -4.1128 0.6254 C.ar 1 UNK1 -0.0390 9 C6 -3.6127 -4.8182 0.7367 C.ar 1 UNK1 -0.0402 10 C7 -4.8057 -4.2391 0.3412 C.ar 1 UNK1 0.0594 11 C8 -4.8177 -2.9510 -0.1672 C.ar 1 UNK1 0.0610 12 C9 -3.6378 -2.2390 -0.2757 C.ar 1 UNK1 -0.0207 13 Cl -6.3160 -2.2279 -0.6629 Cl 1 UNK1 -0.0820 14 Cl1 -6.2896 -5.1290 0.4821 Cl 1 UNK1 -0.0820 15 H 0.9893 1.8150 0.4066 H 1 UNK1 0.0539 16 H1 -0.8708 1.7998 0.6044 H 1 UNK1 0.0539 17 H2 1.7548 -1.1142 0.8844 H 1 UNK1 0.0279 18 H3 1.1388 -1.6277 -0.7047 H 1 UNK1 0.0279 19 H4 2.0378 -0.0992 -0.5503 H 1 UNK1 0.0279 20 H5 -0.4226 -2.5646 -0.2335 H 1 UNK1 0.1551 21 H6 -1.5001 -4.5658 0.9340 H 1 UNK1 0.0636 22 H7 -3.6060 -5.8230 1.1326 H 1 UNK1 0.0633 23 H8 -3.6471 -1.2345 -0.6722 H 1 UNK1 0.0651 @BOND 1 1 2 2 2 1 15 1 3 1 16 1 4 2 3 1 5 2 4 1 6 3 17 1 7 3 18 1 8 3 19 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 20 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 14 1 21 11 12 ar 22 11 13 1 23 12 23 1 @MOLECULE FDBD02383 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8787 1.4448 0.2434 C.3 1 UNK1 -0.0464 2 C1 0.0382 0.1951 -0.0262 C.3 1 UNK1 0.0250 3 H -1.0182 0.4604 -0.0658 H 1 UNK1 0.0498 4 C2 0.4681 -0.4485 -1.3613 C.3 1 UNK1 -0.0328 5 C3 1.4448 -1.5664 -0.9097 C.3 1 UNK1 -0.0328 6 C4 0.7927 -2.0321 0.4161 C.3 1 UNK1 0.0250 7 H1 -0.0191 -2.7310 0.2146 H 1 UNK1 0.0498 8 C5 1.8388 -2.6804 1.3251 C.3 1 UNK1 -0.0464 9 N 0.2649 -0.7982 1.0338 N.am 1 UNK1 -0.2798 10 C6 0.0339 -0.6149 2.3490 C.2 1 UNK1 0.3069 11 O 0.2082 -1.5301 3.1302 O.2 1 UNK1 -0.2523 12 N1 -0.3902 0.5830 2.7981 N.am 1 UNK1 -0.2693 13 C7 -0.6877 0.7563 4.1545 C.ar 1 UNK1 0.0348 14 C8 0.1032 0.1524 5.1231 C.ar 1 UNK1 -0.0404 15 C9 -0.1928 0.3257 6.4609 C.ar 1 UNK1 -0.0600 16 C10 -1.2755 1.0997 6.8363 C.ar 1 UNK1 -0.0616 17 C11 -2.0653 1.7020 5.8743 C.ar 1 UNK1 -0.0600 18 C12 -1.7712 1.5372 4.5349 C.ar 1 UNK1 -0.0404 19 H2 1.9160 1.1557 0.4119 H 1 UNK1 0.0248 20 H3 0.8226 2.1127 -0.6161 H 1 UNK1 0.0248 21 H4 0.4961 1.9564 1.1266 H 1 UNK1 0.0248 22 H5 -0.3918 -0.8737 -1.8790 H 1 UNK1 0.0284 23 H6 0.9792 0.2782 -1.9928 H 1 UNK1 0.0284 24 H7 1.4733 -2.3776 -1.6371 H 1 UNK1 0.0284 25 H8 2.4431 -1.1656 -0.7344 H 1 UNK1 0.0284 26 H9 2.6362 -1.9656 1.5287 H 1 UNK1 0.0248 27 H10 1.3704 -2.9789 2.2629 H 1 UNK1 0.0248 28 H11 2.2552 -3.5583 0.8312 H 1 UNK1 0.0248 29 H12 -0.4892 1.3250 2.1812 H 1 UNK1 0.1564 30 H13 0.9487 -0.4525 4.8305 H 1 UNK1 0.0636 31 H14 0.4217 -0.1440 7.2147 H 1 UNK1 0.0618 32 H15 -1.5049 1.2338 7.8831 H 1 UNK1 0.0618 33 H16 -2.9104 2.3056 6.1707 H 1 UNK1 0.0618 34 H17 -2.3882 2.0082 3.7840 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 26 1 18 8 27 1 19 8 28 1 20 9 10 am 21 10 11 2 22 10 12 am 23 12 13 1 24 12 29 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 30 1 29 15 16 ar 30 15 31 1 31 16 17 ar 32 16 32 1 33 17 18 ar 34 17 33 1 35 18 34 1 @MOLECULE FDBD02384 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0393 1.5064 0.0154 C.3 1 UNK1 -0.0368 2 C1 -0.0174 -0.0004 0.0047 C.ar 1 UNK1 -0.0103 3 C2 -0.0197 -0.6837 -1.1987 C.ar 1 UNK1 0.0455 4 C3 0.0004 -2.0668 -1.2112 C.ar 1 UNK1 -0.0396 5 C4 0.0229 -2.7696 -0.0215 C.ar 1 UNK1 -0.0171 6 C5 0.0257 -2.0877 1.1858 C.ar 1 UNK1 0.1402 7 C6 0.0108 -0.6993 1.1968 C.ar 1 UNK1 0.0868 8 Cl 0.0143 0.1577 2.7065 Cl 1 UNK1 -0.0794 9 O 0.0474 -2.7774 2.3571 O.3 1 UNK1 -0.4784 10 C7 -0.0493 -4.2007 2.2737 C.3 1 UNK1 0.1730 11 C8 1.3412 -4.7934 2.0371 C.3 1 UNK1 -0.0191 12 C9 -0.6136 -4.7422 3.5619 C.2 1 UNK1 0.2577 13 O1 -0.9043 -3.9839 4.4627 O.2 1 UNK1 -0.2714 14 N -0.7952 -6.0691 3.7129 N.am 1 UNK1 -0.2825 15 C10 -1.2283 -6.5807 4.9412 C.ar 1 UNK1 0.0335 16 C11 -0.7598 -7.8095 5.3874 C.ar 1 UNK1 -0.0405 17 C12 -1.1893 -8.3117 6.6001 C.ar 1 UNK1 -0.0600 18 C13 -2.0849 -7.5922 7.3699 C.ar 1 UNK1 -0.0616 19 C14 -2.5536 -6.3686 6.9283 C.ar 1 UNK1 -0.0600 20 C15 -2.1232 -5.8580 5.7193 C.ar 1 UNK1 -0.0405 21 Cl1 -0.0484 0.1963 -2.6949 Cl 1 UNK1 -0.0832 22 H 0.9828 1.8847 0.0025 H 1 UNK1 0.0278 23 H1 -0.5718 1.8682 -0.8642 H 1 UNK1 0.0278 24 H2 -0.5449 1.8560 0.9156 H 1 UNK1 0.0278 25 H3 -0.0017 -2.5979 -2.1515 H 1 UNK1 0.0633 26 H4 0.0379 -3.8494 -0.0321 H 1 UNK1 0.0655 27 H5 -0.7056 -4.4725 1.4470 H 1 UNK1 0.0829 28 H6 1.2675 -5.8790 1.9734 H 1 UNK1 0.0270 29 H7 1.7494 -4.4017 1.1053 H 1 UNK1 0.0270 30 H8 1.9975 -4.5216 2.8638 H 1 UNK1 0.0270 31 H9 -0.6256 -6.6695 2.9702 H 1 UNK1 0.1549 32 H10 -0.0606 -8.3720 4.7864 H 1 UNK1 0.0636 33 H11 -0.8256 -9.2674 6.9475 H 1 UNK1 0.0618 34 H12 -2.4193 -7.9871 8.3179 H 1 UNK1 0.0618 35 H13 -3.2533 -5.8092 7.5316 H 1 UNK1 0.0618 36 H14 -2.4894 -4.9021 5.3750 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 9 10 1 17 10 11 1 18 10 12 1 19 10 27 1 20 11 28 1 21 11 29 1 22 11 30 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 31 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 16 32 1 31 17 18 ar 32 17 33 1 33 18 19 ar 34 18 34 1 35 19 20 ar 36 19 35 1 37 20 36 1 @MOLECULE FDBD02385 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0092 1.5161 -0.0001 C.3 1 UNK1 -0.0412 2 C1 1.3239 0.7656 -0.0123 C.3 1 UNK1 -0.0412 3 C2 0.0074 -0.0138 -0.0022 C.3 1 UNK1 0.0359 4 C3 -0.3760 -0.7155 1.2752 C.2 1 UNK1 0.2203 5 O 0.3496 -0.6493 2.2448 O.2 1 UNK1 -0.2752 6 N -1.5252 -1.4167 1.3401 N.am 1 UNK1 -0.2852 7 C4 -1.8279 -2.1596 2.4871 C.ar 1 UNK1 0.0349 8 C5 -3.1451 -2.2789 2.9110 C.ar 1 UNK1 -0.0390 9 C6 -3.4419 -3.0127 4.0427 C.ar 1 UNK1 -0.0402 10 C7 -2.4282 -3.6293 4.7548 C.ar 1 UNK1 0.0594 11 C8 -1.1138 -3.5120 4.3350 C.ar 1 UNK1 0.0610 12 C9 -0.8126 -2.7832 3.1996 C.ar 1 UNK1 -0.0207 13 Cl 0.1556 -4.2859 5.2313 Cl 1 UNK1 -0.0820 14 Cl1 -2.8048 -4.5510 6.1769 Cl 1 UNK1 -0.0820 15 H -0.2975 2.0151 0.9251 H 1 UNK1 0.0273 16 H1 -0.3130 2.0174 -0.9191 H 1 UNK1 0.0273 17 H2 1.8972 0.7730 -0.9393 H 1 UNK1 0.0273 18 H3 1.9128 0.7707 0.9049 H 1 UNK1 0.0273 19 H4 -0.2855 -0.5190 -0.9225 H 1 UNK1 0.0394 20 H5 -2.1425 -1.4064 0.5920 H 1 UNK1 0.1548 21 H6 -3.9369 -1.7977 2.3561 H 1 UNK1 0.0636 22 H7 -4.4661 -3.1051 4.3725 H 1 UNK1 0.0633 23 H8 0.2125 -2.6919 2.8719 H 1 UNK1 0.0651 @BOND 1 1 3 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 20 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 21 1 18 9 10 ar 19 9 22 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 23 1 @MOLECULE FDBD02386 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.7316 -5.6641 -0.1182 C.ar 1 UNK1 -0.0578 2 C1 -10.3559 -4.4387 0.1203 C.ar 1 UNK1 -0.0499 3 C2 -9.6436 -3.2384 -0.0216 C.ar 1 UNK1 0.0583 4 C3 -8.2934 -3.2891 -0.4061 C.ar 1 UNK1 -0.0076 5 C4 -7.6607 -4.5178 -0.6133 C.ar 1 UNK1 0.1309 6 C5 -8.3876 -5.7024 -0.4890 C.ar 1 UNK1 -0.0192 7 O -6.3569 -4.6467 -1.0347 O.3 1 UNK1 -0.4372 8 C6 -5.4100 -3.7546 -0.5539 C.ar 1 UNK1 0.2327 9 C7 -4.3558 -3.3780 -1.3830 C.ar 1 UNK1 0.0988 10 C8 -3.4155 -2.4853 -0.8441 C.ar 1 UNK1 -0.0430 11 C9 -3.5445 -2.0286 0.4657 C.ar 1 UNK1 -0.0426 12 C10 -4.6135 -2.4849 1.2119 C.ar 1 UNK1 0.0314 13 N -5.5401 -3.3424 0.7370 N.ar 1 UNK1 -0.2204 14 C11 -4.1635 -3.8156 -2.7992 C.2 1 UNK1 0.2535 15 O1 -3.3195 -3.2254 -3.4666 O.2 1 UNK1 -0.2697 16 N1 -4.9319 -4.8709 -3.2538 N.am 1 UNK1 -0.2790 17 C12 -4.9363 -5.4417 -4.5460 C.ar 1 UNK1 0.0694 18 C13 -4.1859 -4.9653 -5.6233 C.ar 1 UNK1 -0.0349 19 C14 -4.2560 -5.6051 -6.8658 C.ar 1 UNK1 -0.0245 20 C15 -5.0747 -6.7180 -7.0288 C.ar 1 UNK1 0.1262 21 C16 -5.8333 -7.2060 -5.9762 C.ar 1 UNK1 0.0106 22 C17 -5.7595 -6.5616 -4.7464 C.ar 1 UNK1 0.1472 23 F -6.4917 -7.0320 -3.7244 F 1 UNK1 -0.2035 24 F1 -5.1305 -7.3259 -8.2206 F 1 UNK1 -0.2054 25 C18 -10.2958 -1.9029 0.2338 C.3 1 UNK1 0.4175 26 F2 -9.7065 -1.2192 1.2537 F 1 UNK1 -0.1659 27 F3 -10.2366 -1.0797 -0.8502 F 1 UNK1 -0.1659 28 F4 -11.6158 -1.9931 0.5600 F 1 UNK1 -0.1659 29 H -10.2648 -6.5422 -0.0201 H 1 UNK1 0.0619 30 H1 -11.3482 -4.4155 0.4029 H 1 UNK1 0.0623 31 H2 -7.7648 -2.4124 -0.5365 H 1 UNK1 0.0660 32 H3 -7.9297 -6.6090 -0.6719 H 1 UNK1 0.0654 33 H4 -2.6230 -2.1652 -1.4225 H 1 UNK1 0.0627 34 H5 -2.8607 -1.3680 0.8671 H 1 UNK1 0.0633 35 H6 -4.7083 -2.1522 2.1842 H 1 UNK1 0.0831 36 H7 -5.5489 -5.2720 -2.5999 H 1 UNK1 0.1552 37 H8 -3.5785 -4.1397 -5.5027 H 1 UNK1 0.0638 38 H9 -3.7008 -5.2516 -7.6607 H 1 UNK1 0.0647 39 H10 -6.4405 -8.0308 -6.1028 H 1 UNK1 0.0675 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 8 9 ar 14 9 10 ar 15 8 13 ar 16 12 13 ar 17 11 12 ar 18 10 11 ar 19 3 25 1 20 25 28 1 21 25 27 1 22 25 26 1 23 5 7 1 24 7 8 1 25 9 14 1 26 14 16 am 27 16 17 1 28 20 24 1 29 22 23 1 30 14 15 2 31 1 29 1 32 2 30 1 33 4 31 1 34 6 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 21 39 1 @MOLECULE FDBD02387 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0139 1.4393 0.7345 C.3 1 UNK1 -0.0653 2 C1 0.0256 -0.0662 0.4618 C.3 1 UNK1 -0.0552 3 C2 -1.4085 -0.5990 0.4801 C.3 1 UNK1 -0.0424 4 C3 -1.3967 -2.1045 0.2074 C.3 1 UNK1 0.0331 5 C4 -0.6827 -2.8247 1.3530 C.3 1 UNK1 -0.0541 6 C5 -2.8136 -2.6072 0.1035 C.2 1 UNK1 0.2200 7 O -3.7415 -1.8372 0.2347 O.2 1 UNK1 -0.2752 8 N -3.0497 -3.9125 -0.1351 N.am 1 UNK1 -0.2852 9 C6 -4.3626 -4.3978 -0.1346 C.ar 1 UNK1 0.0349 10 C7 -4.6339 -5.6693 0.3540 C.ar 1 UNK1 -0.0390 11 C8 -5.9300 -6.1461 0.3542 C.ar 1 UNK1 -0.0402 12 C9 -6.9587 -5.3585 -0.1319 C.ar 1 UNK1 0.0594 13 C10 -6.6913 -4.0905 -0.6202 C.ar 1 UNK1 0.0610 14 C11 -5.3964 -3.6067 -0.6171 C.ar 1 UNK1 -0.0207 15 Cl -7.9840 -3.1055 -1.2304 Cl 1 UNK1 -0.0820 16 Cl1 -8.5867 -5.9611 -0.1302 Cl 1 UNK1 -0.0820 17 H 1.0356 1.8188 0.7215 H 1 UNK1 0.0230 18 H1 -0.5708 1.9433 -0.0350 H 1 UNK1 0.0230 19 H2 -0.4315 1.6281 1.7113 H 1 UNK1 0.0230 20 H3 0.4710 -0.2551 -0.5149 H 1 UNK1 0.0263 21 H4 0.6103 -0.5703 1.2313 H 1 UNK1 0.0263 22 H5 -1.8538 -0.4102 1.4569 H 1 UNK1 0.0272 23 H6 -1.9932 -0.0949 -0.2894 H 1 UNK1 0.0272 24 H7 -0.8722 -2.3002 -0.7278 H 1 UNK1 0.0391 25 H8 0.3421 -2.4611 1.4282 H 1 UNK1 0.0237 26 H9 -1.2072 -2.6290 2.2882 H 1 UNK1 0.0237 27 H10 -0.6744 -3.8972 1.1587 H 1 UNK1 0.0237 28 H11 -2.3098 -4.5157 -0.3073 H 1 UNK1 0.1548 29 H12 -3.8317 -6.2849 0.7333 H 1 UNK1 0.0636 30 H13 -6.1409 -7.1350 0.7338 H 1 UNK1 0.0633 31 H14 -5.1879 -2.6177 -0.9976 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 24 1 14 5 25 1 15 5 26 1 16 5 27 1 17 6 7 2 18 6 8 am 19 8 9 1 20 8 28 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 29 1 25 11 12 ar 26 11 30 1 27 12 13 ar 28 12 16 1 29 13 14 ar 30 13 15 1 31 14 31 1 @MOLECULE FDBD02388 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3783 4.0779 6.5819 C.3 1 UNK1 -0.0414 2 C1 7.2460 4.0214 5.3407 C.3 1 UNK1 0.0486 3 O 7.1794 2.7049 4.8043 O.3 1 UNK1 -0.3442 4 C2 7.8904 2.6024 3.5697 C.3 1 UNK1 0.1907 5 O1 7.8675 1.2477 3.1270 O.3 1 UNK1 -0.4662 6 C3 8.5751 0.9576 1.9939 C.ar 1 UNK1 0.1236 7 C4 8.8065 -0.4068 1.7886 C.ar 1 UNK1 -0.0191 8 C5 9.5129 -0.8498 0.6680 C.ar 1 UNK1 -0.0462 9 C6 9.9831 0.0798 -0.2634 C.ar 1 UNK1 0.0373 10 C7 9.7569 1.4461 -0.0612 C.ar 1 UNK1 -0.0462 11 C8 9.0463 1.8832 1.0623 C.ar 1 UNK1 -0.0191 12 C9 10.7520 -0.3520 -1.4587 C.2 1 UNK1 0.2483 13 O2 11.7141 0.3201 -1.8093 O.2 1 UNK1 -0.2699 14 N 10.2430 -1.4650 -2.0954 N.am 1 UNK1 -0.2802 15 C10 10.7847 -2.1315 -3.2216 C.ar 1 UNK1 0.0535 16 C11 12.0963 -1.9126 -3.6599 C.ar 1 UNK1 -0.0390 17 C12 12.5996 -2.5918 -4.7710 C.ar 1 UNK1 -0.0585 18 C13 11.7968 -3.4953 -5.4622 C.ar 1 UNK1 -0.0419 19 C14 10.4885 -3.7347 -5.0351 C.ar 1 UNK1 0.0610 20 C15 9.9827 -3.0658 -3.9111 C.ar 1 UNK1 0.0804 21 Cl 8.3586 -3.3563 -3.3557 Cl 1 UNK1 -0.0801 22 Cl1 9.5500 -4.8670 -5.9451 Cl 1 UNK1 -0.0820 23 H 6.4165 5.0624 6.9993 H 1 UNK1 0.0252 24 H1 6.7377 3.3715 7.3008 H 1 UNK1 0.0252 25 H2 5.3681 3.8396 6.3220 H 1 UNK1 0.0252 26 H3 8.2580 4.2564 5.5965 H 1 UNK1 0.0558 27 H4 6.8996 4.7303 4.6180 H 1 UNK1 0.0558 28 H5 8.9036 2.9150 3.7132 H 1 UNK1 0.1017 29 H6 7.4281 3.2285 2.8354 H 1 UNK1 0.1017 30 H7 8.4515 -1.0933 2.4725 H 1 UNK1 0.0654 31 H8 9.6865 -1.8575 0.5287 H 1 UNK1 0.0626 32 H9 10.1152 2.1333 -0.7427 H 1 UNK1 0.0626 33 H10 8.8707 2.8905 1.2018 H 1 UNK1 0.0654 34 H11 9.4101 -1.8376 -1.7256 H 1 UNK1 0.1552 35 H12 12.6975 -1.2419 -3.1562 H 1 UNK1 0.0637 36 H13 13.5695 -2.4237 -5.0809 H 1 UNK1 0.0619 37 H14 12.1681 -3.9878 -6.2896 H 1 UNK1 0.0633 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 15 20 ar 8 15 16 ar 9 19 20 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 4 5 1 17 5 6 1 18 9 12 1 19 12 14 am 20 14 15 1 21 19 22 1 22 20 21 1 23 12 13 2 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 4 28 1 30 4 29 1 31 7 30 1 32 8 31 1 33 10 32 1 34 11 33 1 35 14 34 1 36 16 35 1 37 17 36 1 38 18 37 1 @MOLECULE FDBD02389 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2269 -5.8048 5.4443 C.3 1 UNK1 -0.0362 2 C1 -2.4472 -5.6086 4.1697 C.ar 1 UNK1 -0.0074 3 C2 -2.5416 -6.5379 3.1516 C.ar 1 UNK1 -0.0370 4 C3 -1.8259 -6.3582 1.9814 C.ar 1 UNK1 0.0414 5 C4 -1.0143 -5.2479 1.8281 C.ar 1 UNK1 -0.0399 6 C5 -0.9173 -4.3167 2.8436 C.ar 1 UNK1 -0.0183 7 C6 -1.6387 -4.4922 4.0157 C.ar 1 UNK1 0.1242 8 O -1.5449 -3.5768 5.0160 O.3 1 UNK1 -0.4825 9 C7 -0.6845 -2.4578 4.7928 C.3 1 UNK1 0.1655 10 C8 -0.7079 -1.5573 6.0010 C.2 1 UNK1 0.2548 11 O1 -1.3938 -1.8454 6.9589 O.2 1 UNK1 -0.2717 12 N 0.0334 -0.4319 6.0171 N.am 1 UNK1 -0.2827 13 C9 -0.0623 0.4536 7.0963 C.ar 1 UNK1 0.0336 14 C10 0.0318 1.8227 6.8835 C.ar 1 UNK1 -0.0386 15 C11 -0.0630 2.6940 7.9509 C.ar 1 UNK1 -0.0333 16 C12 -0.2514 2.2045 9.2304 C.ar 1 UNK1 0.1088 17 C13 -0.3451 0.8417 9.4456 C.ar 1 UNK1 -0.0333 18 C14 -0.2572 -0.0346 8.3817 C.ar 1 UNK1 -0.0386 19 S -0.3719 3.3195 10.5894 S.O2 1 UNK1 0.0769 20 O2 -0.0073 2.5813 11.7476 O.2 1 UNK1 -0.1498 21 O3 0.2873 4.5129 10.1889 O.2 1 UNK1 -0.1498 22 N1 -1.9724 3.7060 10.7659 N.am 1 UNK1 -0.1508 23 C15 -2.8609 2.7547 11.1154 C.2 1 UNK1 0.4194 24 O4 -2.4875 1.6134 11.3010 O.2 1 UNK1 -0.2248 25 O5 -4.1622 3.0690 11.2589 O.3 1 UNK1 -0.4527 26 C16 -5.0621 1.9941 11.6370 C.3 1 UNK1 0.0833 27 Cl -1.9457 -7.5274 0.7038 Cl 1 UNK1 -0.0835 28 H -4.2058 -5.3352 5.3474 H 1 UNK1 0.0279 29 H1 -3.3526 -6.8710 5.6329 H 1 UNK1 0.0279 30 H2 -2.6864 -5.3502 6.2745 H 1 UNK1 0.0279 31 H3 -3.1742 -7.4052 3.2696 H 1 UNK1 0.0636 32 H4 -0.4560 -5.1095 0.9140 H 1 UNK1 0.0633 33 H5 -0.2835 -3.4505 2.7238 H 1 UNK1 0.0655 34 H6 0.3327 -2.8101 4.6219 H 1 UNK1 0.0795 35 H7 -1.0286 -1.9034 3.9197 H 1 UNK1 0.0795 36 H8 0.6333 -0.2357 5.2805 H 1 UNK1 0.1549 37 H9 0.1793 2.2056 5.8845 H 1 UNK1 0.0637 38 H10 0.0104 3.7589 7.7861 H 1 UNK1 0.0638 39 H11 -0.4919 0.4625 10.4461 H 1 UNK1 0.0638 40 H12 -0.3308 -1.0988 8.5504 H 1 UNK1 0.0637 41 H13 -2.2705 4.6171 10.6178 H 1 UNK1 0.1800 42 H14 -5.0317 1.2113 10.8790 H 1 UNK1 0.0661 43 H15 -4.7527 1.5820 12.5975 H 1 UNK1 0.0661 44 H16 -6.0775 2.3819 11.7182 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 32 1 13 6 7 ar 14 6 33 1 15 7 8 1 16 8 9 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 2 21 10 12 am 22 12 13 1 23 12 36 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 37 1 28 15 16 ar 29 15 38 1 30 16 17 ar 31 16 19 1 32 17 18 ar 33 17 39 1 34 18 40 1 35 19 20 2 36 19 21 2 37 19 22 1 38 22 23 am 39 22 41 1 40 23 24 2 41 23 25 1 42 25 26 1 43 26 42 1 44 26 43 1 45 26 44 1 @MOLECULE FDBD02390 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8870 -0.2923 -2.2948 C.3 1 UNK1 -0.0463 2 C1 0.6180 0.0927 -1.5250 C.3 1 UNK1 0.0256 3 C2 -0.5290 0.3879 -2.4947 C.3 1 UNK1 -0.0463 4 N 0.2974 -0.8924 -0.4646 N.am 1 UNK1 -0.2661 5 C3 -0.1735 -2.1738 -0.8609 C.ar 1 UNK1 0.0368 6 C4 -1.5207 -2.3448 -1.1975 C.ar 1 UNK1 -0.0376 7 C5 -1.9981 -3.6091 -1.5502 C.ar 1 UNK1 -0.0247 8 C6 -1.1284 -4.6925 -1.5602 C.ar 1 UNK1 0.1235 9 C7 0.2115 -4.5395 -1.2245 C.ar 1 UNK1 -0.0247 10 C8 0.6921 -3.2765 -0.8720 C.ar 1 UNK1 -0.0376 11 F -1.5890 -5.9056 -1.8938 F 1 UNK1 -0.2055 12 C9 0.8963 -0.7045 0.7930 C.2 1 UNK1 0.2577 13 O 1.6508 0.2429 1.0339 O.2 1 UNK1 -0.2715 14 C10 0.5245 -1.7111 1.9019 C.3 1 UNK1 0.1679 15 O1 0.6869 -1.1826 3.2151 O.3 1 UNK1 -0.4609 16 C11 -0.2190 -0.2683 3.5606 C.ar 1 UNK1 0.2775 17 N1 -1.3500 -0.0692 2.9172 N.ar 1 UNK1 -0.1032 18 N2 -2.0988 0.9416 3.4797 N.ar 1 UNK1 -0.1338 19 C12 -1.5050 1.4771 4.5318 C.ar 1 UNK1 0.2079 20 C13 -2.0180 2.6089 5.3533 C.3 1 UNK1 0.4426 21 F1 -2.1094 2.2880 6.6733 F 1 UNK1 -0.1639 22 F2 -1.2129 3.7031 5.2783 F 1 UNK1 -0.1639 23 F3 -3.2579 3.0178 4.9736 F 1 UNK1 -0.1639 24 S 0.0054 0.7405 4.9215 S.2 1 UNK1 -0.0040 25 H 2.6768 -0.4948 -1.6019 H 1 UNK1 0.0248 26 H1 2.1735 0.5146 -2.9364 H 1 UNK1 0.0248 27 H2 1.6962 -1.1654 -2.8832 H 1 UNK1 0.0248 28 H3 0.7923 1.0054 -0.9943 H 1 UNK1 0.0499 29 H4 -0.7535 -0.4923 -3.0601 H 1 UNK1 0.0248 30 H5 -0.2403 1.1749 -3.1597 H 1 UNK1 0.0248 31 H6 -1.3950 0.6875 -1.9422 H 1 UNK1 0.0248 32 H7 -2.1620 -1.5363 -1.1852 H 1 UNK1 0.0637 33 H8 -2.9907 -3.7377 -1.8018 H 1 UNK1 0.0647 34 H9 0.8465 -5.3530 -1.2356 H 1 UNK1 0.0647 35 H10 1.6853 -3.1548 -0.6195 H 1 UNK1 0.0637 36 H11 1.1499 -2.5735 1.8023 H 1 UNK1 0.0796 37 H12 -0.5113 -1.9506 1.7806 H 1 UNK1 0.0796 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 16 24 ar 8 16 17 ar 9 19 24 ar 10 18 19 ar 11 17 18 ar 12 1 2 1 13 2 4 1 14 4 12 am 15 12 14 1 16 14 15 1 17 15 16 1 18 19 20 1 19 20 23 1 20 20 22 1 21 20 21 1 22 12 13 2 23 4 5 1 24 8 11 1 25 2 3 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 3 31 1 33 6 32 1 34 7 33 1 35 9 34 1 36 10 35 1 37 14 36 1 38 14 37 1 @MOLECULE FDBD02391 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9845 7.2547 2.5704 C.ar 1 UNK1 -0.0616 2 C1 0.3434 6.9503 1.3724 C.ar 1 UNK1 -0.0600 3 C2 0.8850 5.9908 0.5108 C.ar 1 UNK1 -0.0405 4 C3 2.0652 5.3153 0.8453 C.ar 1 UNK1 0.0337 5 C4 2.7032 5.6339 2.0467 C.ar 1 UNK1 -0.0405 6 C5 2.1667 6.6003 2.9041 C.ar 1 UNK1 -0.0600 7 N 2.5442 4.3518 -0.0706 N.am 1 UNK1 -0.2814 8 C6 3.5941 3.4724 0.1199 C.2 1 UNK1 0.2534 9 O 4.2370 3.3439 1.1575 O.2 1 UNK1 -0.2697 10 C7 3.9454 2.5667 -1.0052 C.ar 1 UNK1 0.0988 11 C8 4.5817 1.3564 -0.6897 C.ar 1 UNK1 -0.0430 12 C9 4.9906 0.4901 -1.6998 C.ar 1 UNK1 -0.0426 13 C10 4.7715 0.8708 -3.0090 C.ar 1 UNK1 0.0314 14 N1 4.1580 2.0207 -3.3570 N.ar 1 UNK1 -0.2204 15 C11 3.7268 2.8360 -2.3559 C.ar 1 UNK1 0.2327 16 O1 3.0860 4.0148 -2.7127 O.3 1 UNK1 -0.4372 17 C12 2.3067 4.0385 -3.8497 C.ar 1 UNK1 0.1309 18 C13 1.6023 2.9410 -4.3514 C.ar 1 UNK1 -0.0192 19 C14 0.8159 3.0700 -5.4964 C.ar 1 UNK1 -0.0578 20 C15 0.6940 4.3089 -6.1234 C.ar 1 UNK1 -0.0499 21 C16 1.3570 5.4333 -5.6093 C.ar 1 UNK1 0.0583 22 C17 2.1635 5.2849 -4.4663 C.ar 1 UNK1 -0.0076 23 C18 1.1960 6.7886 -6.2515 C.3 1 UNK1 0.4175 24 F 0.5601 7.6730 -5.4329 F 1 UNK1 -0.1659 25 F1 2.3869 7.3642 -6.5721 F 1 UNK1 -0.1659 26 F2 0.4706 6.7630 -7.4043 F 1 UNK1 -0.1659 27 H 0.5852 7.9617 3.2074 H 1 UNK1 0.0618 28 H1 -0.5328 7.4335 1.1198 H 1 UNK1 0.0618 29 H2 0.4100 5.7785 -0.3805 H 1 UNK1 0.0636 30 H3 3.5786 5.1517 2.3041 H 1 UNK1 0.0636 31 H4 2.6492 6.8288 3.7873 H 1 UNK1 0.0618 32 H5 2.0805 4.3012 -0.9376 H 1 UNK1 0.1551 33 H6 4.7476 1.1068 0.2978 H 1 UNK1 0.0627 34 H7 5.4439 -0.4098 -1.4769 H 1 UNK1 0.0633 35 H8 5.0943 0.2422 -3.7611 H 1 UNK1 0.0831 36 H9 1.6642 2.0293 -3.8719 H 1 UNK1 0.0654 37 H10 0.3241 2.2476 -5.8795 H 1 UNK1 0.0619 38 H11 0.1124 4.3996 -6.9711 H 1 UNK1 0.0623 39 H12 2.6550 6.1054 -4.0786 H 1 UNK1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 18 19 ar 8 19 20 ar 9 17 18 ar 10 17 22 ar 11 21 22 ar 12 20 21 ar 13 10 15 ar 14 10 11 ar 15 14 15 ar 16 13 14 ar 17 12 13 ar 18 11 12 ar 19 4 7 1 20 7 8 am 21 8 10 1 22 15 16 1 23 16 17 1 24 21 23 1 25 23 26 1 26 23 25 1 27 23 24 1 28 8 9 2 29 1 27 1 30 2 28 1 31 3 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 22 39 1 @MOLECULE FDBD02392 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8947 1.2474 0.8386 C.3 1 UNK1 -0.0461 2 C1 2.5225 0.0178 0.1672 C.3 1 UNK1 0.0314 3 C2 1.6834 -1.2305 0.4474 C.3 1 UNK1 -0.0461 4 N 2.8222 0.2596 -1.2683 N.am 1 UNK1 -0.2068 5 C3 1.6971 0.4522 -2.1380 C.ar 1 UNK1 0.0777 6 C4 0.9613 -0.6552 -2.5760 C.ar 1 UNK1 -0.0346 7 C5 -0.0982 -0.4861 -3.4705 C.ar 1 UNK1 -0.0245 8 C6 -0.4281 0.7896 -3.9166 C.ar 1 UNK1 0.1262 9 C7 0.2840 1.9031 -3.4944 C.ar 1 UNK1 0.0107 10 C8 1.3467 1.7263 -2.6163 C.ar 1 UNK1 0.1476 11 F 2.0355 2.8064 -2.2177 F 1 UNK1 -0.2034 12 F1 -1.4423 0.9431 -4.7770 F 1 UNK1 -0.2054 13 C9 4.0507 0.8979 -1.5462 C.2 1 UNK1 0.5025 14 O 4.8597 1.1904 -0.6597 O.2 1 UNK1 -0.1968 15 N1 4.3921 1.0600 -2.8830 N.am 1 UNK1 0.0363 16 C10 5.0937 2.1139 -3.3376 C.2 1 UNK1 0.3382 17 N2 5.2616 2.1624 -4.6173 N.2 1 UNK1 0.0727 18 N3 4.6522 1.0282 -5.0949 N.am 1 UNK1 0.0865 19 C11 4.5484 0.7692 -6.4913 C.ar 1 UNK1 0.2616 20 C12 3.9876 -0.4510 -6.9216 C.ar 1 UNK1 0.0151 21 C13 3.8134 -0.7549 -8.2776 C.ar 1 UNK1 -0.0370 22 C14 4.1988 0.1611 -9.2440 C.ar 1 UNK1 0.0428 23 C15 4.7622 1.3706 -8.8638 C.ar 1 UNK1 -0.0186 24 C16 4.9412 1.6796 -7.5037 C.ar 1 UNK1 0.1158 25 Cl 5.6212 3.2509 -7.2224 Cl 1 UNK1 -0.0766 26 Cl1 3.9703 -0.1987 -10.9089 Cl 1 UNK1 -0.0835 27 C17 4.1575 0.2653 -4.0014 C.2 1 UNK1 0.7056 28 O1 3.6719 -0.8564 -4.0142 O.2 1 UNK1 -0.1501 29 H 2.4930 2.1104 0.6331 H 1 UNK1 0.0248 30 H1 1.8462 1.0906 1.8959 H 1 UNK1 0.0248 31 H2 0.9074 1.3982 0.4548 H 1 UNK1 0.0248 32 H3 3.4807 -0.1695 0.6051 H 1 UNK1 0.0501 33 H4 0.7059 -1.1040 0.0310 H 1 UNK1 0.0248 34 H5 1.6046 -1.3774 1.5043 H 1 UNK1 0.0248 35 H6 2.1529 -2.0830 0.0028 H 1 UNK1 0.0248 36 H7 1.2024 -1.5996 -2.2369 H 1 UNK1 0.0638 37 H8 -0.6342 -1.3045 -3.7992 H 1 UNK1 0.0647 38 H9 0.0290 2.8463 -3.8267 H 1 UNK1 0.0675 39 H10 5.4728 2.8361 -2.7054 H 1 UNK1 0.1677 40 H11 3.6959 -1.1430 -6.2138 H 1 UNK1 0.0685 41 H12 3.3993 -1.6581 -8.5565 H 1 UNK1 0.0634 42 H13 5.0523 2.0492 -9.5852 H 1 UNK1 0.0649 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 19 20 ar 8 20 21 ar 9 19 24 ar 10 23 24 ar 11 22 23 ar 12 21 22 ar 13 15 16 1 14 16 17 2 15 15 27 am 16 18 27 am 17 17 18 1 18 1 2 1 19 2 4 1 20 4 13 am 21 13 15 am 22 18 19 1 23 22 26 1 24 24 25 1 25 27 28 2 26 13 14 2 27 4 5 1 28 8 12 1 29 10 11 1 30 2 3 1 31 1 29 1 32 1 30 1 33 1 31 1 34 2 32 1 35 3 33 1 36 3 34 1 37 3 35 1 38 6 36 1 39 7 37 1 40 9 38 1 41 16 39 1 42 20 40 1 43 21 41 1 44 23 42 1 @MOLECULE FDBD02393 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5126 -1.3944 0.4822 C.3 1 UNK1 0.0084 2 N 3.1891 -0.8651 0.1386 N.am 1 UNK1 -0.2717 3 C1 2.1626 -1.8394 -0.1720 C.ar 1 UNK1 0.0360 4 C2 0.9993 -1.5038 -0.8795 C.ar 1 UNK1 -0.0403 5 C3 0.0293 -2.4650 -1.1958 C.ar 1 UNK1 -0.0600 6 C4 0.2031 -3.7900 -0.8154 C.ar 1 UNK1 -0.0616 7 C5 1.3470 -4.1535 -0.1173 C.ar 1 UNK1 -0.0600 8 C6 2.3131 -3.1898 0.1989 C.ar 1 UNK1 -0.0403 9 C7 2.9125 0.5220 0.2076 C.2 1 UNK1 0.2572 10 O 1.7983 1.0255 0.0408 O.2 1 UNK1 -0.2715 11 C8 4.1151 1.4416 0.4984 C.3 1 UNK1 0.1678 12 O1 3.8052 2.8227 0.6073 O.3 1 UNK1 -0.4619 13 C9 3.4233 3.2330 1.8171 C.ar 1 UNK1 0.2578 14 N1 3.3010 2.4305 2.8493 N.ar 1 UNK1 -0.2060 15 C10 2.9404 3.1653 3.9678 C.ar 1 UNK1 0.0820 16 C11 2.7079 2.6483 5.2589 C.ar 1 UNK1 -0.0351 17 C12 2.3800 3.5145 6.3081 C.ar 1 UNK1 -0.0597 18 C13 2.2805 4.8843 6.0865 C.ar 1 UNK1 -0.0606 19 C14 2.4945 5.4215 4.8137 C.ar 1 UNK1 -0.0458 20 C15 2.8198 4.5422 3.7672 C.ar 1 UNK1 0.0425 21 S 3.1293 4.8914 2.1114 S.2 1 UNK1 -0.0293 22 H 5.1785 -0.5829 0.6894 H 1 UNK1 0.0433 23 H1 4.8920 -1.9665 -0.3386 H 1 UNK1 0.0433 24 H2 4.4331 -2.0201 1.3465 H 1 UNK1 0.0433 25 H3 0.8538 -0.5256 -1.1744 H 1 UNK1 0.0636 26 H4 -0.8187 -2.1870 -1.7141 H 1 UNK1 0.0618 27 H5 -0.5111 -4.4972 -1.0495 H 1 UNK1 0.0618 28 H6 1.4856 -5.1352 0.1690 H 1 UNK1 0.0618 29 H7 3.1578 -3.4769 0.7175 H 1 UNK1 0.0636 30 H8 4.8229 1.3224 -0.2951 H 1 UNK1 0.0796 31 H9 4.4925 1.1448 1.4546 H 1 UNK1 0.0796 32 H10 2.7794 1.6331 5.4298 H 1 UNK1 0.0639 33 H11 2.2109 3.1345 7.2526 H 1 UNK1 0.0618 34 H12 2.0458 5.5117 6.8715 H 1 UNK1 0.0618 35 H13 2.4156 6.4369 4.6472 H 1 UNK1 0.0629 @BOND 1 17 18 ar 2 16 17 ar 3 18 19 ar 4 19 20 ar 5 20 21 ar 6 15 20 ar 7 13 21 ar 8 13 14 ar 9 14 15 ar 10 15 16 ar 11 3 4 ar 12 4 5 ar 13 3 8 ar 14 7 8 ar 15 6 7 ar 16 5 6 ar 17 1 2 1 18 2 9 am 19 9 11 1 20 11 12 1 21 12 13 1 22 9 10 2 23 2 3 1 24 1 22 1 25 1 23 1 26 1 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 11 30 1 33 11 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 @MOLECULE FDBD02394 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5318 1.6051 -0.7451 C.3 1 UNK1 -0.0379 2 C1 -0.4908 0.1440 -0.3782 C.ar 1 UNK1 -0.0289 3 C2 -0.4290 -0.8153 -1.3709 C.ar 1 UNK1 -0.0524 4 C3 -0.3911 -2.1556 -1.0389 C.ar 1 UNK1 -0.0277 5 C4 -0.3243 -3.1985 -2.1247 C.3 1 UNK1 -0.0379 6 C5 -0.4142 -2.5433 0.2956 C.ar 1 UNK1 0.0526 7 C6 -0.4758 -1.5822 1.2946 C.ar 1 UNK1 -0.0176 8 C7 -0.5093 -0.2366 0.9576 C.ar 1 UNK1 0.0381 9 N -0.5709 0.7356 1.9620 N.am 1 UNK1 -0.2854 10 C8 -1.2396 0.4827 3.1045 C.2 1 UNK1 0.2141 11 O -1.8598 -0.5523 3.2278 O.2 1 UNK1 -0.2758 12 C9 -1.2166 1.4858 4.2288 C.3 1 UNK1 0.0125 13 N1 -0.3760 -3.8987 0.6307 N.pl3 1 UNK1 -0.2126 14 S -1.2111 -4.4492 1.9504 S.O2 1 UNK1 0.1411 15 O1 -1.0232 -5.8575 1.9216 O.2 1 UNK1 -0.1466 16 O2 -0.7179 -3.6663 3.0288 O.2 1 UNK1 -0.1466 17 C10 -2.9407 -4.0305 1.5986 C.3 1 UNK1 0.5384 18 F -3.3449 -4.6689 0.4212 F 1 UNK1 -0.1491 19 F1 -3.7482 -4.4541 2.6596 F 1 UNK1 -0.1491 20 F2 -3.0629 -2.6455 1.4437 F 1 UNK1 -0.1491 21 H 0.4850 1.9923 -0.8094 H 1 UNK1 0.0278 22 H1 -1.0275 1.7239 -1.7086 H 1 UNK1 0.0278 23 H2 -1.0828 2.1558 0.0173 H 1 UNK1 0.0278 24 H3 -0.4105 -0.5165 -2.4086 H 1 UNK1 0.0624 25 H4 0.7185 -3.4139 -2.3579 H 1 UNK1 0.0278 26 H5 -0.8161 -4.1096 -1.7842 H 1 UNK1 0.0278 27 H6 -0.8268 -2.8262 -3.0175 H 1 UNK1 0.0278 28 H7 -0.4943 -1.8808 2.3324 H 1 UNK1 0.0655 29 H8 -0.1324 1.5916 1.8360 H 1 UNK1 0.1548 30 H9 -0.6133 2.3453 3.9366 H 1 UNK1 0.0323 31 H10 -2.2338 1.8125 4.4451 H 1 UNK1 0.0323 32 H11 -0.7862 1.0252 5.1180 H 1 UNK1 0.0323 33 H12 0.1398 -4.5175 0.0903 H 1 UNK1 0.1736 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 1 10 4 6 ar 11 5 25 1 12 5 26 1 13 5 27 1 14 6 7 ar 15 6 13 1 16 7 8 ar 17 7 28 1 18 8 9 1 19 9 10 am 20 9 29 1 21 10 11 2 22 10 12 1 23 12 30 1 24 12 31 1 25 12 32 1 26 13 14 1 27 13 33 1 28 14 15 2 29 14 16 2 30 14 17 1 31 17 18 1 32 17 19 1 33 17 20 1 @MOLECULE FDBD02395 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8220 0.4792 -0.1995 C.3 1 UNK1 -0.0191 2 C1 2.2401 -0.5424 0.7810 C.3 1 UNK1 0.1731 3 C2 3.3970 -1.1461 1.6227 C.2 1 UNK1 0.2601 4 O 3.5668 -0.6959 2.7643 O.2 1 UNK1 -0.2712 5 N 4.2155 -2.1348 1.0613 N.am 1 UNK1 -0.2689 6 C3 3.8852 -2.8366 -0.1788 C.3 1 UNK1 0.0085 7 C4 5.3350 -2.6478 1.8063 C.ar 1 UNK1 0.0714 8 C5 6.1842 -1.7746 2.5022 C.ar 1 UNK1 -0.0375 9 C6 7.3168 -2.2526 3.1720 C.ar 1 UNK1 -0.0598 10 C7 7.6091 -3.6148 3.1755 C.ar 1 UNK1 -0.0589 11 C8 6.7690 -4.4999 2.5068 C.ar 1 UNK1 -0.0246 12 C9 5.6533 -4.0163 1.8241 C.ar 1 UNK1 0.1447 13 F 4.8612 -4.9140 1.2163 F 1 UNK1 -0.2035 14 O1 1.4149 -1.4280 0.0411 O.3 1 UNK1 -0.4799 15 C10 0.5592 -2.2555 0.7097 C.ar 1 UNK1 0.1218 16 C11 0.2442 -2.2095 2.0672 C.ar 1 UNK1 -0.0164 17 C12 -0.6784 -3.1181 2.6030 C.ar 1 UNK1 -0.0157 18 C13 -1.2909 -4.0680 1.7847 C.ar 1 UNK1 0.1336 19 C14 -0.9460 -4.1426 0.4359 C.ar 1 UNK1 -0.0157 20 C15 -0.0374 -3.2283 -0.0980 C.ar 1 UNK1 -0.0164 21 O2 -2.1695 -4.9403 2.3790 O.3 1 UNK1 -0.4105 22 C16 -3.2978 -5.2850 1.7686 C.ar 1 UNK1 0.4022 23 N1 -3.8725 -4.7291 0.7205 N.ar 1 UNK1 -0.1746 24 C17 -4.9847 -5.5032 0.5302 C.ar 1 UNK1 0.1132 25 C18 -5.9971 -5.4329 -0.4350 C.ar 1 UNK1 -0.0311 26 C19 -7.0211 -6.3916 -0.3871 C.ar 1 UNK1 -0.0411 27 C20 -7.0297 -7.3860 0.5999 C.ar 1 UNK1 0.0446 28 C21 -6.0318 -7.4690 1.5767 C.ar 1 UNK1 0.0013 29 C22 -5.0370 -6.5030 1.4910 C.ar 1 UNK1 0.1602 30 O3 -3.9495 -6.3576 2.3050 O.2 1 UNK1 -0.4083 31 Cl -8.3051 -8.5454 0.6092 Cl 1 UNK1 -0.0834 32 H 3.4512 1.1636 0.3302 H 1 UNK1 0.0270 33 H1 2.0250 1.0174 -0.6686 H 1 UNK1 0.0270 34 H2 3.3965 -0.0294 -0.9453 H 1 UNK1 0.0270 35 H3 1.5896 -0.1287 1.5230 H 1 UNK1 0.0829 36 H4 3.0419 -2.3670 -0.6406 H 1 UNK1 0.0433 37 H5 3.6494 -3.8569 0.0408 H 1 UNK1 0.0433 38 H6 4.7227 -2.7992 -0.8437 H 1 UNK1 0.0433 39 H7 5.9709 -0.7651 2.5207 H 1 UNK1 0.0637 40 H8 7.9382 -1.5928 3.6655 H 1 UNK1 0.0618 41 H9 8.4437 -3.9653 3.6711 H 1 UNK1 0.0618 42 H10 6.9711 -5.5119 2.5161 H 1 UNK1 0.0647 43 H11 0.6903 -1.5066 2.6771 H 1 UNK1 0.0655 44 H12 -0.9062 -3.0845 3.6090 H 1 UNK1 0.0655 45 H13 -1.3612 -4.8714 -0.1653 H 1 UNK1 0.0655 46 H14 0.1973 -3.2706 -1.1021 H 1 UNK1 0.0655 47 H15 -5.9904 -4.6982 -1.1597 H 1 UNK1 0.0640 48 H16 -7.7778 -6.3637 -1.0883 H 1 UNK1 0.0633 49 H17 -6.0344 -8.1962 2.3090 H 1 UNK1 0.0670 @BOND 1 26 27 ar 2 27 28 ar 3 25 26 ar 4 24 25 ar 5 23 24 ar 6 24 29 ar 7 22 23 ar 8 22 30 ar 9 29 30 ar 10 28 29 ar 11 7 8 ar 12 8 9 ar 13 7 12 ar 14 11 12 ar 15 10 11 ar 16 9 10 ar 17 15 16 ar 18 16 17 ar 19 15 20 ar 20 19 20 ar 21 18 19 ar 22 17 18 ar 23 14 15 1 24 18 21 1 25 21 22 1 26 27 31 1 27 2 3 1 28 3 5 am 29 5 7 1 30 12 13 1 31 5 6 1 32 3 4 2 33 2 14 1 34 2 1 1 35 1 32 1 36 1 33 1 37 1 34 1 38 2 35 1 39 6 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 20 46 1 50 25 47 1 51 26 48 1 52 28 49 1 @MOLECULE FDBD02396 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0353 2.2398 0.1483 C.3 1 UNK1 -0.0652 2 C1 2.5133 1.9513 -0.0732 C.3 1 UNK1 -0.0550 3 C2 2.7439 0.4815 -0.4471 C.3 1 UNK1 -0.0398 4 C3 4.2288 0.0879 -0.6606 C.3 1 UNK1 0.0417 5 C4 5.0447 0.3286 0.6263 C.3 1 UNK1 -0.0515 6 C5 4.3071 -1.4214 -0.9745 C.3 1 UNK1 -0.0515 7 C6 4.8613 0.8940 -1.8247 C.2 1 UNK1 0.2228 8 O 5.7935 1.6661 -1.6182 O.2 1 UNK1 -0.2749 9 N 4.2877 0.6577 -3.0642 N.am 1 UNK1 -0.2851 10 C7 4.6744 1.2124 -4.3034 C.ar 1 UNK1 0.0335 11 C8 5.6159 2.2356 -4.4436 C.ar 1 UNK1 -0.0391 12 C9 5.9652 2.7157 -5.7114 C.ar 1 UNK1 -0.0416 13 C10 5.3738 2.1729 -6.8474 C.ar 1 UNK1 0.0411 14 C11 4.4257 1.1614 -6.7252 C.ar 1 UNK1 -0.0416 15 C12 4.0737 0.6881 -5.4561 C.ar 1 UNK1 -0.0391 16 Cl 5.8164 2.7507 -8.4051 Cl 1 UNK1 -0.0835 17 H 0.9079 3.2702 0.4069 H 1 UNK1 0.0230 18 H1 0.6669 1.6246 0.9425 H 1 UNK1 0.0230 19 H2 0.4921 2.0274 -0.7488 H 1 UNK1 0.0230 20 H3 3.0499 2.1706 0.8262 H 1 UNK1 0.0263 21 H4 2.8600 2.5635 -0.8794 H 1 UNK1 0.0263 22 H5 2.2133 0.2821 -1.3546 H 1 UNK1 0.0275 23 H6 2.3960 -0.0976 0.3826 H 1 UNK1 0.0275 24 H7 5.0148 1.3681 0.8784 H 1 UNK1 0.0240 25 H8 6.0595 0.0294 0.4664 H 1 UNK1 0.0240 26 H9 4.6257 -0.2447 1.4267 H 1 UNK1 0.0240 27 H10 3.7509 -1.6299 -1.8645 H 1 UNK1 0.0240 28 H11 3.8954 -1.9773 -0.1582 H 1 UNK1 0.0240 29 H12 5.3292 -1.7032 -1.1185 H 1 UNK1 0.0240 30 H13 3.5263 0.0339 -3.0824 H 1 UNK1 0.1548 31 H14 6.0581 2.6414 -3.6041 H 1 UNK1 0.0636 32 H15 6.6612 3.4721 -5.8032 H 1 UNK1 0.0633 33 H16 3.9837 0.7617 -7.5677 H 1 UNK1 0.0633 34 H17 3.3636 -0.0556 -5.3680 H 1 UNK1 0.0636 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 7 1 11 7 9 am 12 9 10 1 13 13 16 1 14 7 8 2 15 4 6 1 16 4 5 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 6 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 @MOLECULE FDBD02397 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0449 1.5760 0.0816 C.3 1 UNK1 -0.0191 2 C1 -0.0988 0.0999 -0.3174 C.3 1 UNK1 0.1729 3 C2 -1.5322 -0.3649 -0.3302 C.2 1 UNK1 0.2577 4 O -2.0493 -0.7076 -1.3724 O.2 1 UNK1 -0.2714 5 N -2.2397 -0.3998 0.8164 N.am 1 UNK1 -0.2825 6 C3 -3.5967 -0.7398 0.7912 C.ar 1 UNK1 0.0335 7 C4 -4.4870 -0.1141 1.6540 C.ar 1 UNK1 -0.0405 8 C5 -5.8259 -0.4520 1.6267 C.ar 1 UNK1 -0.0600 9 C6 -6.2802 -1.4122 0.7413 C.ar 1 UNK1 -0.0616 10 C7 -5.3962 -2.0373 -0.1189 C.ar 1 UNK1 -0.0600 11 C8 -4.0572 -1.6995 -0.1007 C.ar 1 UNK1 -0.0405 12 O1 0.4663 -0.0624 -1.6198 O.3 1 UNK1 -0.4799 13 C9 1.8184 -0.1745 -1.6961 C.ar 1 UNK1 0.1222 14 C10 2.5778 -0.1788 -0.5218 C.ar 1 UNK1 -0.0193 15 C11 3.9324 -0.2896 -0.5658 C.ar 1 UNK1 -0.0506 16 C12 4.5828 -0.4020 -1.8071 C.ar 1 UNK1 -0.0177 17 C13 5.9808 -0.5186 -1.8890 C.ar 1 UNK1 -0.0540 18 C14 6.5777 -0.6260 -3.1074 C.ar 1 UNK1 -0.0612 19 C15 5.8231 -0.6223 -4.2792 C.ar 1 UNK1 -0.0612 20 C16 4.4674 -0.5111 -4.2389 C.ar 1 UNK1 -0.0539 21 C17 3.8152 -0.3982 -2.9987 C.ar 1 UNK1 -0.0144 22 C18 2.4174 -0.2870 -2.9183 C.ar 1 UNK1 -0.0122 23 H 0.9920 1.9122 0.0909 H 1 UNK1 0.0270 24 H1 -0.6122 2.1676 -0.6369 H 1 UNK1 0.0270 25 H2 -0.4759 1.6998 1.0751 H 1 UNK1 0.0270 26 H3 0.4686 -0.4916 0.4011 H 1 UNK1 0.0829 27 H4 -1.8080 -0.1892 1.6592 H 1 UNK1 0.1549 28 H5 -4.1327 0.6356 2.3460 H 1 UNK1 0.0636 29 H6 -6.5187 0.0339 2.2977 H 1 UNK1 0.0618 30 H7 -7.3277 -1.6746 0.7219 H 1 UNK1 0.0618 31 H8 -5.7541 -2.7871 -0.8089 H 1 UNK1 0.0618 32 H9 -3.3673 -2.1879 -0.7730 H 1 UNK1 0.0636 33 H10 2.0815 -0.0926 0.4335 H 1 UNK1 0.0654 34 H11 4.5063 -0.2908 0.3491 H 1 UNK1 0.0625 35 H12 6.5787 -0.5226 -0.9896 H 1 UNK1 0.0624 36 H13 7.6524 -0.7152 -3.1672 H 1 UNK1 0.0618 37 H14 6.3217 -0.7085 -5.2333 H 1 UNK1 0.0618 38 H15 3.8954 -0.5093 -5.1550 H 1 UNK1 0.0624 39 H16 1.8200 -0.2869 -3.8180 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 26 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 27 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 28 1 16 8 9 ar 17 8 29 1 18 9 10 ar 19 9 30 1 20 10 11 ar 21 10 31 1 22 11 32 1 23 12 13 1 24 13 22 ar 25 13 14 ar 26 14 15 ar 27 14 33 1 28 15 16 ar 29 15 34 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 36 1 36 19 20 ar 37 19 37 1 38 20 21 ar 39 20 38 1 40 21 22 ar 41 22 39 1 @MOLECULE FDBD02398 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6609 1.4359 -0.3253 C.3 1 UNK1 -0.0653 2 C1 -0.4071 -0.0684 -0.2088 C.3 1 UNK1 -0.0552 3 C2 0.3020 -0.5651 -1.4703 C.3 1 UNK1 -0.0424 4 C3 0.5559 -2.0694 -1.3538 C.3 1 UNK1 0.0331 5 C4 -0.7818 -2.8114 -1.3227 C.3 1 UNK1 -0.0541 6 C5 1.3617 -2.5361 -2.5387 C.2 1 UNK1 0.2200 7 O 1.6997 -1.7435 -3.3923 O.2 1 UNK1 -0.2752 8 N 1.7068 -3.8342 -2.6498 N.am 1 UNK1 -0.2852 9 C6 2.3697 -4.2862 -3.7962 C.ar 1 UNK1 0.0348 10 C7 2.1021 -5.5522 -4.3011 C.ar 1 UNK1 -0.0401 11 C8 2.7574 -5.9959 -5.4328 C.ar 1 UNK1 -0.0557 12 C9 3.6798 -5.1816 -6.0638 C.ar 1 UNK1 -0.0320 13 C10 4.3929 -5.6691 -7.2987 C.3 1 UNK1 -0.0383 14 C11 3.9491 -3.9197 -5.5638 C.ar 1 UNK1 0.0456 15 C12 3.2919 -3.4680 -4.4344 C.ar 1 UNK1 -0.0219 16 Cl 5.1083 -2.9008 -6.3587 Cl 1 UNK1 -0.0832 17 H 0.2898 1.9572 -0.4368 H 1 UNK1 0.0230 18 H1 -1.2873 1.6324 -1.1954 H 1 UNK1 0.0230 19 H2 -1.1661 1.7897 0.5734 H 1 UNK1 0.0230 20 H3 0.2192 -0.2649 0.6613 H 1 UNK1 0.0263 21 H4 -1.3578 -0.5898 -0.0973 H 1 UNK1 0.0263 22 H5 -0.3243 -0.3686 -2.3404 H 1 UNK1 0.0272 23 H6 1.2527 -0.0438 -1.5818 H 1 UNK1 0.0272 24 H7 1.1068 -2.2750 -0.4360 H 1 UNK1 0.0391 25 H8 -0.6010 -3.8831 -1.2397 H 1 UNK1 0.0237 26 H9 -1.3647 -2.4739 -0.4657 H 1 UNK1 0.0237 27 H10 -1.3328 -2.6059 -2.2405 H 1 UNK1 0.0237 28 H11 1.4956 -4.4551 -1.9351 H 1 UNK1 0.1548 29 H12 1.3824 -6.1893 -3.8086 H 1 UNK1 0.0636 30 H13 2.5493 -6.9803 -5.8254 H 1 UNK1 0.0621 31 H14 3.8175 -5.3945 -8.1828 H 1 UNK1 0.0278 32 H15 5.3811 -5.2121 -7.3519 H 1 UNK1 0.0278 33 H16 4.4959 -6.7533 -7.2545 H 1 UNK1 0.0278 34 H17 3.5018 -2.4830 -4.0444 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 24 1 14 5 25 1 15 5 26 1 16 5 27 1 17 6 7 2 18 6 8 am 19 8 9 1 20 8 28 1 21 9 15 ar 22 9 10 ar 23 10 11 ar 24 10 29 1 25 11 12 ar 26 11 30 1 27 12 13 1 28 12 14 ar 29 13 31 1 30 13 32 1 31 13 33 1 32 14 15 ar 33 14 16 1 34 15 34 1 @MOLECULE FDBD02399 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8014 1.3750 1.2164 C.ar 1 UNK1 -0.0578 2 C1 1.1855 2.0810 0.0911 C.ar 1 UNK1 -0.0499 3 C2 1.5895 1.4069 -1.0463 C.ar 1 UNK1 0.0583 4 C3 1.6105 0.0256 -1.0613 C.ar 1 UNK1 -0.0076 5 C4 1.2257 -0.6850 0.0663 C.ar 1 UNK1 0.1309 6 C5 0.8205 -0.0060 1.2067 C.ar 1 UNK1 -0.0192 7 O 1.2450 -2.0438 0.0539 O.3 1 UNK1 -0.4380 8 C6 0.0603 -2.6985 0.1449 C.ar 1 UNK1 0.2211 9 C7 0.0311 -4.0871 0.0384 C.ar 1 UNK1 0.0004 10 C8 -1.1805 -4.7481 0.1321 C.ar 1 UNK1 -0.0545 11 C9 -2.3316 -3.9987 0.3303 C.ar 1 UNK1 -0.0309 12 C10 -2.2316 -2.6142 0.4279 C.ar 1 UNK1 0.1295 13 C11 -3.4530 -1.8036 0.6399 C.2 1 UNK1 0.2667 14 O1 -4.5360 -2.3480 0.7277 O.2 1 UNK1 -0.2682 15 N -3.3634 -0.4622 0.7354 N.am 1 UNK1 -0.2802 16 C12 -4.5246 0.3103 0.8487 C.ar 1 UNK1 0.0339 17 C13 -4.5909 1.5590 0.2445 C.ar 1 UNK1 -0.0378 18 C14 -5.7379 2.3198 0.3577 C.ar 1 UNK1 -0.0247 19 C15 -6.8215 1.8384 1.0731 C.ar 1 UNK1 0.1235 20 C16 -6.7576 0.5935 1.6763 C.ar 1 UNK1 -0.0247 21 C17 -5.6146 -0.1730 1.5609 C.ar 1 UNK1 -0.0378 22 F -7.9425 2.5844 1.1829 F 1 UNK1 -0.2055 23 N1 -1.0502 -2.0131 0.3386 N.ar 1 UNK1 -0.2079 24 C18 2.0069 2.1796 -2.2710 C.3 1 UNK1 0.4175 25 F1 1.9018 3.5510 -2.0155 F 1 UNK1 -0.1659 26 F2 3.3318 1.8651 -2.5917 F 1 UNK1 -0.1659 27 F3 1.1745 1.8398 -3.3429 F 1 UNK1 -0.1659 28 H 0.4905 1.9040 2.1052 H 1 UNK1 0.0619 29 H1 1.1695 3.1609 0.1006 H 1 UNK1 0.0623 30 H2 1.9258 -0.5005 -1.9502 H 1 UNK1 0.0660 31 H3 0.5205 -0.5569 2.0858 H 1 UNK1 0.0654 32 H4 0.9448 -4.6418 -0.1160 H 1 UNK1 0.0671 33 H5 -1.2295 -5.8240 0.0525 H 1 UNK1 0.0620 34 H6 -3.2933 -4.4841 0.4074 H 1 UNK1 0.0640 35 H7 -2.4939 -0.0323 0.7255 H 1 UNK1 0.1552 36 H8 -3.7459 1.9350 -0.3132 H 1 UNK1 0.0637 37 H9 -5.7898 3.2911 -0.1117 H 1 UNK1 0.0647 38 H10 -7.6038 0.2199 2.2338 H 1 UNK1 0.0647 39 H11 -5.5651 -1.1438 2.0315 H 1 UNK1 0.0637 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 1 14 8 23 ar 15 8 9 ar 16 9 10 ar 17 9 32 1 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 13 1 23 12 23 ar 24 13 14 2 25 13 15 am 26 15 16 1 27 15 35 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 36 1 32 18 19 ar 33 18 37 1 34 19 20 ar 35 19 22 1 36 20 21 ar 37 20 38 1 38 21 39 1 39 24 25 1 40 24 26 1 41 24 27 1 @MOLECULE FDBD02400 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5801 -2.7393 -1.6948 C.3 1 UNK1 -0.0570 2 C1 0.7145 -1.9046 -0.7488 C.3 1 UNK1 0.0215 3 C2 -0.6953 -2.4371 -0.7564 C.2 1 UNK1 0.2169 4 O -0.9797 -3.3904 -1.4502 O.2 1 UNK1 -0.2755 5 N -1.6400 -1.8540 0.0078 N.am 1 UNK1 -0.2855 6 C3 -2.9693 -2.2852 -0.0722 C.ar 1 UNK1 0.0349 7 C4 -4.0061 -1.3692 0.0501 C.ar 1 UNK1 -0.0390 8 C5 -5.3170 -1.7965 -0.0295 C.ar 1 UNK1 -0.0402 9 C6 -5.5985 -3.1362 -0.2311 C.ar 1 UNK1 0.0594 10 C7 -4.5670 -4.0520 -0.3530 C.ar 1 UNK1 0.0610 11 C8 -3.2532 -3.6281 -0.2796 C.ar 1 UNK1 -0.0207 12 Cl -4.9237 -5.7322 -0.6046 Cl 1 UNK1 -0.0820 13 Cl1 -7.2475 -3.6698 -0.3307 Cl 1 UNK1 -0.0820 14 H 2.5997 -2.3542 -1.6893 H 1 UNK1 0.0234 15 H1 1.5822 -3.7779 -1.3641 H 1 UNK1 0.0234 16 H2 1.1749 -2.6805 -2.7050 H 1 UNK1 0.0234 17 H3 1.1196 -1.9634 0.2614 H 1 UNK1 0.0356 18 H4 0.7124 -0.8660 -1.0795 H 1 UNK1 0.0356 19 H5 -1.3988 -1.1355 0.6132 H 1 UNK1 0.1548 20 H6 -3.7874 -0.3234 0.2078 H 1 UNK1 0.0636 21 H7 -6.1232 -1.0842 0.0659 H 1 UNK1 0.0633 22 H8 -2.4486 -4.3423 -0.3751 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 19 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 20 1 16 8 9 ar 17 8 21 1 18 9 10 ar 19 9 13 1 20 10 11 ar 21 10 12 1 22 11 22 1 @MOLECULE FDBD02401 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0443 -2.3955 1.3169 C.3 1 UNK1 0.0468 2 C1 3.7193 -1.1169 0.9446 C.2 1 UNK1 0.3751 3 N 4.9857 -1.0378 0.6607 N.2 1 UNK1 0.2286 4 N1 5.2075 0.2985 0.4213 N.am 1 UNK1 0.1537 5 C2 6.5194 0.7981 0.2185 C.ar 1 UNK1 0.2820 6 C3 6.7763 2.1557 0.4903 C.ar 1 UNK1 0.0391 7 C4 8.0614 2.6972 0.3840 C.ar 1 UNK1 0.0724 8 C5 9.1208 1.8939 -0.0417 C.ar 1 UNK1 0.0651 9 C6 8.8923 0.5558 -0.3456 C.ar 1 UNK1 -0.0167 10 C7 7.6058 0.0060 -0.2180 C.ar 1 UNK1 0.1176 11 Cl 7.4686 -1.6492 -0.7151 Cl 1 UNK1 -0.0765 12 Cl1 10.7245 2.5174 -0.1700 Cl 1 UNK1 -0.0815 13 N2 8.2346 4.0949 0.6630 N.pl3 1 UNK1 -0.2192 14 S 8.0004 5.1521 -0.6458 S.O2 1 UNK1 0.0403 15 O 8.8074 6.3158 -0.3458 O.2 1 UNK1 -0.1555 16 O1 8.1469 4.4291 -1.8882 O.2 1 UNK1 -0.1555 17 C8 6.2935 5.6108 -0.4365 C.3 1 UNK1 0.0736 18 C9 4.0023 1.0058 0.6133 C.2 1 UNK1 0.6332 19 O2 3.7901 2.2078 0.5565 O.2 1 UNK1 -0.1724 20 N3 3.0694 0.0502 0.8956 N.am 1 UNK1 -0.0279 21 C10 1.7343 0.3465 1.2745 C.3 1 UNK1 0.3906 22 F 0.8743 -0.4892 0.6411 F 1 UNK1 -0.1641 23 F1 1.5817 0.1246 2.6044 F 1 UNK1 -0.1641 24 H 2.0074 -2.2099 1.5046 H 1 UNK1 0.0353 25 H1 3.5002 -2.7960 2.1982 H 1 UNK1 0.0353 26 H2 3.1416 -3.0969 0.5147 H 1 UNK1 0.0353 27 H3 5.9955 2.7673 0.7755 H 1 UNK1 0.0705 28 H4 9.6733 -0.0372 -0.6671 H 1 UNK1 0.0649 29 H5 8.4750 4.4214 1.5601 H 1 UNK1 0.1733 30 H6 5.6690 4.7690 -0.6517 H 1 UNK1 0.0482 31 H7 6.0550 6.4119 -1.1045 H 1 UNK1 0.0482 32 H8 6.1304 5.9273 0.5725 H 1 UNK1 0.0482 33 H9 1.5339 1.3665 1.0206 H 1 UNK1 0.1559 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 2 20 1 8 2 3 2 9 18 20 am 10 4 18 am 11 3 4 1 12 1 2 1 13 18 19 2 14 4 5 1 15 7 13 1 16 13 14 1 17 14 17 1 18 14 16 2 19 14 15 2 20 8 12 1 21 10 11 1 22 20 21 1 23 21 23 1 24 21 22 1 25 1 24 1 26 1 25 1 27 1 26 1 28 6 27 1 29 9 28 1 30 13 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 21 33 1 @MOLECULE FDBD02402 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3952 -1.6537 -1.0896 C.3 1 UNK1 0.0235 2 N 3.1082 -0.5309 -0.4453 N.pl3 1 UNK1 -0.2019 3 C1 3.1993 0.7109 -1.1824 C.ar 1 UNK1 0.0967 4 C2 2.8243 1.9437 -0.6189 C.ar 1 UNK1 0.0508 5 C3 3.0570 3.1325 -1.3414 C.ar 1 UNK1 -0.0488 6 C4 3.6378 3.1052 -2.6102 C.ar 1 UNK1 -0.0583 7 C5 3.9952 1.8875 -3.1753 C.ar 1 UNK1 -0.0245 8 C6 3.7778 0.7116 -2.4629 C.ar 1 UNK1 0.1465 9 F 4.1505 -0.4488 -3.0267 F 1 UNK1 -0.2035 10 C7 2.2123 2.1096 0.7286 C.2 1 UNK1 0.2320 11 O 2.4272 3.1553 1.3444 O.2 1 UNK1 -0.2833 12 C8 1.3017 1.0862 1.3098 C.ar 1 UNK1 0.2102 13 N1 0.4994 0.4279 0.4733 N.ar 1 UNK1 -0.1716 14 C9 -0.3250 -0.4100 1.0855 C.ar 1 UNK1 0.3241 15 N2 -0.4101 -0.6106 2.3943 N.ar 1 UNK1 -0.1413 16 C10 0.4373 0.1113 3.1149 C.ar 1 UNK1 0.3241 17 N3 1.3040 0.9891 2.6383 N.ar 1 UNK1 -0.1716 18 O1 0.3412 -0.0799 4.4765 O.3 1 UNK1 -0.4656 19 C11 1.4956 0.3766 5.1737 C.3 1 UNK1 0.0819 20 O2 -1.0876 -1.1772 0.2301 O.3 1 UNK1 -0.4656 21 C12 -2.2063 -1.7754 0.8755 C.3 1 UNK1 0.0819 22 S 4.4227 -0.9256 0.5741 S.O2 1 UNK1 0.1075 23 O3 4.9092 0.3144 1.1496 O.2 1 UNK1 -0.1494 24 O4 3.9314 -1.9765 1.4472 O.2 1 UNK1 -0.1494 25 C13 5.6930 -1.6460 -0.5398 C.3 1 UNK1 0.3701 26 F1 6.1617 -0.7536 -1.4557 F 1 UNK1 -0.1818 27 F2 6.7837 -2.0907 0.1500 F 1 UNK1 -0.1818 28 H 2.4039 -2.5025 -0.4382 H 1 UNK1 0.0446 29 H1 2.8818 -1.9046 -2.0089 H 1 UNK1 0.0446 30 H2 1.3837 -1.3669 -1.2882 H 1 UNK1 0.0446 31 H3 2.7931 4.0388 -0.9243 H 1 UNK1 0.0625 32 H4 3.8008 3.9844 -3.1255 H 1 UNK1 0.0619 33 H5 4.4186 1.8550 -4.1159 H 1 UNK1 0.0647 34 H6 1.3698 0.2055 6.2224 H 1 UNK1 0.0661 35 H7 1.6285 1.4234 4.9966 H 1 UNK1 0.0661 36 H8 2.3561 -0.1560 4.8261 H 1 UNK1 0.0661 37 H9 -2.7587 -2.3559 0.1665 H 1 UNK1 0.0661 38 H10 -2.8366 -1.0104 1.2785 H 1 UNK1 0.0661 39 H11 -1.8646 -2.4095 1.6667 H 1 UNK1 0.0661 40 H12 5.1886 -2.4521 -1.0305 H 1 UNK1 0.1296 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 12 17 ar 8 12 13 ar 9 16 17 ar 10 15 16 ar 11 14 15 ar 12 13 14 ar 13 1 2 1 14 2 22 1 15 22 25 1 16 25 27 1 17 25 26 1 18 22 24 2 19 22 23 2 20 2 3 1 21 4 10 1 22 10 12 1 23 14 20 1 24 20 21 1 25 16 18 1 26 18 19 1 27 10 11 2 28 8 9 1 29 1 28 1 30 1 29 1 31 1 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 25 40 1 @MOLECULE FDBD02403 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7647 3.8055 2.1494 C.3 1 UNK1 -0.0408 2 C1 5.7630 4.3754 0.7311 C.3 1 UNK1 0.0677 3 C2 6.0129 3.2753 -0.3137 C.2 1 UNK1 0.0623 4 O 6.7934 2.3386 -0.1903 O.co2 1 UNK1 -0.5479 5 O1 5.4034 3.4711 -1.5033 O.co2 1 UNK1 -0.5479 6 N 4.5702 5.2167 0.4459 N.am 1 UNK1 -0.2591 7 C3 4.8335 6.4208 -0.2630 C.ar 1 UNK1 0.0387 8 C4 5.5872 7.4237 0.3583 C.ar 1 UNK1 -0.0388 9 C5 5.8736 8.6093 -0.3199 C.ar 1 UNK1 -0.0402 10 C6 5.4408 8.7846 -1.6369 C.ar 1 UNK1 0.0594 11 C7 4.7056 7.7745 -2.2688 C.ar 1 UNK1 0.0610 12 C8 4.3882 6.6013 -1.5761 C.ar 1 UNK1 -0.0205 13 Cl 4.1820 7.9041 -3.9104 Cl 1 UNK1 -0.0820 14 Cl1 5.8544 10.2650 -2.4249 Cl 1 UNK1 -0.0820 15 C9 3.3114 4.5918 0.4879 C.2 1 UNK1 0.2514 16 O2 3.1880 3.3819 0.6823 O.2 1 UNK1 -0.2696 17 C10 2.0539 5.3930 0.3638 C.ar 1 UNK1 0.0373 18 C11 1.9426 6.7169 0.8076 C.ar 1 UNK1 -0.0496 19 C12 0.7295 7.4014 0.6886 C.ar 1 UNK1 -0.0610 20 C13 -0.3900 6.7569 0.1646 C.ar 1 UNK1 -0.0617 21 C14 -0.3020 5.4260 -0.2379 C.ar 1 UNK1 -0.0610 22 C15 0.9143 4.7469 -0.1387 C.ar 1 UNK1 -0.0496 23 H 5.5887 4.5941 2.8509 H 1 UNK1 0.0251 24 H1 6.7135 3.3539 2.3512 H 1 UNK1 0.0251 25 H2 4.9931 3.0696 2.2390 H 1 UNK1 0.0251 26 H3 6.5890 5.0516 0.6578 H 1 UNK1 0.0563 27 H4 5.9322 7.2858 1.3211 H 1 UNK1 0.0637 28 H5 6.4056 9.3573 0.1517 H 1 UNK1 0.0633 29 H6 3.8248 5.8683 -2.0347 H 1 UNK1 0.0651 30 H7 2.7600 7.1892 1.2244 H 1 UNK1 0.0625 31 H8 0.6626 8.3863 0.9894 H 1 UNK1 0.0618 32 H9 -1.2835 7.2654 0.0749 H 1 UNK1 0.0618 33 H10 -1.1348 4.9425 -0.6090 H 1 UNK1 0.0618 34 H11 0.9754 3.7610 -0.4377 H 1 UNK1 0.0625 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 6 1 15 6 15 am 16 15 17 1 17 15 16 2 18 6 7 1 19 10 14 1 20 11 13 1 21 2 3 1 22 3 5 ar 23 3 4 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 18 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 @MOLECULE FDBD02404 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2260 -5.2308 1.6231 C.3 1 UNK1 -0.0408 2 C1 6.4360 -4.2603 0.4535 C.3 1 UNK1 0.0677 3 C2 7.5906 -4.7126 -0.4536 C.2 1 UNK1 0.0623 4 O 8.5635 -5.3620 -0.0981 O.co2 1 UNK1 -0.5479 5 O1 7.5421 -4.2173 -1.7056 O.co2 1 UNK1 -0.5479 6 N 5.1506 -3.8744 -0.2044 N.am 1 UNK1 -0.2591 7 C3 4.5905 -4.7532 -1.2232 C.ar 1 UNK1 0.0388 8 C4 3.7269 -4.2557 -2.2190 C.ar 1 UNK1 -0.0374 9 C5 3.1818 -5.0797 -3.2125 C.ar 1 UNK1 -0.0232 10 C6 3.5011 -6.4262 -3.2377 C.ar 1 UNK1 0.1417 11 C7 4.3656 -6.9483 -2.2865 C.ar 1 UNK1 0.0778 12 C8 4.9099 -6.1199 -1.2943 C.ar 1 UNK1 -0.0191 13 Cl 4.7842 -8.6202 -2.3092 Cl 1 UNK1 -0.0805 14 F 2.9738 -7.2033 -4.1944 F 1 UNK1 -0.2040 15 C9 4.4511 -2.6962 0.1655 C.2 1 UNK1 0.2514 16 O2 3.3236 -2.3841 -0.2187 O.2 1 UNK1 -0.2696 17 C10 5.0552 -1.7053 1.0897 C.ar 1 UNK1 0.0373 18 C11 5.2851 -1.9936 2.4390 C.ar 1 UNK1 -0.0496 19 C12 5.7962 -1.0058 3.2847 C.ar 1 UNK1 -0.0610 20 C13 6.0270 0.2808 2.7976 C.ar 1 UNK1 -0.0617 21 C14 5.7472 0.5861 1.4659 C.ar 1 UNK1 -0.0610 22 C15 5.2612 -0.4049 0.6109 C.ar 1 UNK1 -0.0496 23 H 5.4167 -4.8856 2.2321 H 1 UNK1 0.0251 24 H1 7.1189 -5.2797 2.2107 H 1 UNK1 0.0251 25 H2 5.9960 -6.2039 1.2422 H 1 UNK1 0.0251 26 H3 6.7809 -3.3202 0.8306 H 1 UNK1 0.0563 27 H4 3.4880 -3.2517 -2.2166 H 1 UNK1 0.0637 28 H5 2.5452 -4.6845 -3.9221 H 1 UNK1 0.0647 29 H6 5.5594 -6.5229 -0.6010 H 1 UNK1 0.0652 30 H7 5.0776 -2.9343 2.8092 H 1 UNK1 0.0625 31 H8 6.0032 -1.2283 4.2709 H 1 UNK1 0.0618 32 H9 6.4056 1.0083 3.4240 H 1 UNK1 0.0618 33 H10 5.8993 1.5438 1.1127 H 1 UNK1 0.0618 34 H11 5.0536 -0.1793 -0.3745 H 1 UNK1 0.0625 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 6 1 15 6 15 am 16 15 17 1 17 15 16 2 18 6 7 1 19 10 14 1 20 11 13 1 21 2 3 1 22 3 5 ar 23 3 4 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 18 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 @MOLECULE FDBD02405 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7901 -0.2575 -1.6846 C.3 1 UNK1 -0.0408 2 C1 2.2815 -0.4094 -0.2517 C.3 1 UNK1 0.0677 3 C2 3.0211 -1.4771 0.5743 C.2 1 UNK1 0.0623 4 O 2.6852 -1.9194 1.6657 O.co2 1 UNK1 -0.5479 5 O1 4.1772 -1.9002 0.0234 O.co2 1 UNK1 -0.5479 6 N 0.7966 -0.5657 -0.1700 N.am 1 UNK1 -0.2591 7 C3 0.2848 -1.8680 -0.4290 C.ar 1 UNK1 0.0388 8 C4 -0.2038 -2.6747 0.6078 C.ar 1 UNK1 -0.0374 9 C5 -0.6866 -3.9572 0.3337 C.ar 1 UNK1 -0.0232 10 C6 -0.6869 -4.4309 -0.9745 C.ar 1 UNK1 0.1417 11 C7 -0.2069 -3.6370 -2.0121 C.ar 1 UNK1 0.0778 12 C8 0.2833 -2.3585 -1.7412 C.ar 1 UNK1 -0.0191 13 Cl -0.2217 -4.2072 -3.6366 Cl 1 UNK1 -0.0805 14 F -1.1597 -5.6621 -1.2164 F 1 UNK1 -0.2040 15 C9 0.1077 0.4468 0.5289 C.2 1 UNK1 0.2514 16 O2 0.6788 1.4869 0.8712 O.2 1 UNK1 -0.2696 17 C10 -1.3444 0.3621 0.8783 C.ar 1 UNK1 0.0373 18 C11 -1.7520 1.0515 2.0342 C.ar 1 UNK1 -0.0496 19 C12 -3.0838 1.0339 2.4502 C.ar 1 UNK1 -0.0610 20 C13 -4.0269 0.3204 1.7174 C.ar 1 UNK1 -0.0617 21 C14 -3.6447 -0.3406 0.5505 C.ar 1 UNK1 -0.0610 22 C15 -2.3144 -0.2969 0.1156 C.ar 1 UNK1 -0.0496 23 H 3.8547 -0.1502 -1.6757 H 1 UNK1 0.0251 24 H1 2.3480 0.6091 -2.1300 H 1 UNK1 0.0251 25 H2 2.5238 -1.1251 -2.2514 H 1 UNK1 0.0251 26 H3 2.5217 0.5248 0.2115 H 1 UNK1 0.0563 27 H4 -0.2070 -2.3204 1.5771 H 1 UNK1 0.0637 28 H5 -1.0418 -4.5511 1.0993 H 1 UNK1 0.0647 29 H6 0.6457 -1.7729 -2.5098 H 1 UNK1 0.0652 30 H7 -1.0552 1.5787 2.5834 H 1 UNK1 0.0625 31 H8 -3.3682 1.5483 3.2984 H 1 UNK1 0.0618 32 H9 -5.0074 0.2804 2.0368 H 1 UNK1 0.0618 33 H10 -4.3461 -0.8649 0.0045 H 1 UNK1 0.0618 34 H11 -2.0485 -0.7527 -0.7713 H 1 UNK1 0.0625 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 6 15 am 14 15 17 1 15 15 16 2 16 6 7 1 17 10 14 1 18 11 13 1 19 2 3 1 20 3 5 ar 21 3 4 ar 22 2 6 1 23 2 1 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 18 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 @MOLECULE FDBD02406 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9152 1.7414 -1.0068 C.3 1 UNK1 -0.0612 2 C1 2.6247 0.4896 -0.1847 C.3 1 UNK1 -0.0288 3 C2 3.1133 0.5125 1.2519 C.ar 1 UNK1 -0.0259 4 C3 3.1201 1.7117 1.9829 C.ar 1 UNK1 -0.0568 5 C4 3.5197 1.7404 3.3182 C.ar 1 UNK1 -0.0611 6 C5 3.9009 0.5662 3.9594 C.ar 1 UNK1 -0.0571 7 C6 3.8975 -0.6557 3.2734 C.ar 1 UNK1 -0.0287 8 C7 4.2456 -1.8993 4.0467 C.3 1 UNK1 -0.0379 9 C8 3.4933 -0.6781 1.9192 C.ar 1 UNK1 0.0446 10 N 3.4945 -1.9074 1.2159 N.am 1 UNK1 -0.2462 11 C9 2.2634 -2.6702 1.0892 C.3 1 UNK1 0.1203 12 O 1.1507 -1.9914 1.6617 O.3 1 UNK1 -0.3613 13 C10 -0.0608 -2.7068 1.4395 C.3 1 UNK1 0.0469 14 C11 -1.2012 -1.9287 2.0648 C.3 1 UNK1 -0.0415 15 C12 4.6344 -2.4392 0.6117 C.2 1 UNK1 0.2362 16 O1 4.5811 -3.5150 0.0087 O.2 1 UNK1 -0.2739 17 C13 5.9105 -1.6031 0.6731 C.3 1 UNK1 0.0995 18 Cl 7.3496 -2.6199 0.4132 Cl 1 UNK1 -0.1156 19 H 2.5289 1.6156 -1.9967 H 1 UNK1 0.0233 20 H1 3.9724 1.8998 -1.0539 H 1 UNK1 0.0233 21 H2 2.4481 2.5868 -0.5464 H 1 UNK1 0.0233 22 H3 3.0887 -0.3402 -0.6757 H 1 UNK1 0.0311 23 H4 1.5584 0.4218 -0.1271 H 1 UNK1 0.0311 24 H5 2.8241 2.5871 1.5235 H 1 UNK1 0.0621 25 H6 3.5327 2.6351 3.8324 H 1 UNK1 0.0618 26 H7 4.1890 0.5953 4.9499 H 1 UNK1 0.0621 27 H8 4.2016 -2.7478 3.3963 H 1 UNK1 0.0278 28 H9 3.5484 -2.0278 4.8482 H 1 UNK1 0.0278 29 H10 5.2342 -1.8064 4.4454 H 1 UNK1 0.0278 30 H11 2.3871 -3.6097 1.5861 H 1 UNK1 0.0775 31 H12 2.0656 -2.8052 0.0463 H 1 UNK1 0.0775 32 H13 0.0045 -3.6754 1.8894 H 1 UNK1 0.0558 33 H14 -0.2297 -2.8240 0.3894 H 1 UNK1 0.0558 34 H15 -1.0235 -1.8167 3.1140 H 1 UNK1 0.0252 35 H16 -2.1191 -2.4572 1.9129 H 1 UNK1 0.0252 36 H17 -1.2661 -0.9628 1.6090 H 1 UNK1 0.0252 37 H18 5.9789 -1.1383 1.6345 H 1 UNK1 0.0525 38 H19 5.8714 -0.8624 -0.0981 H 1 UNK1 0.0525 @BOND 1 3 9 ar 2 3 4 ar 3 7 9 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 7 8 1 10 9 10 1 11 10 15 am 12 15 17 1 13 17 18 1 14 15 16 2 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 8 27 1 28 8 28 1 29 8 29 1 30 11 30 1 31 11 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 17 37 1 38 17 38 1 @MOLECULE FDBD02407 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4556 0.2406 1.6534 C.3 1 UNK1 -0.0612 2 C1 3.3869 0.5555 0.4877 C.3 1 UNK1 -0.0288 3 C2 2.7421 1.2062 -0.7229 C.ar 1 UNK1 -0.0259 4 C3 1.6921 2.1245 -0.5579 C.ar 1 UNK1 -0.0568 5 C4 1.1149 2.7625 -1.6549 C.ar 1 UNK1 -0.0611 6 C5 1.5853 2.5098 -2.9390 C.ar 1 UNK1 -0.0568 7 C6 2.6523 1.6237 -3.1515 C.ar 1 UNK1 -0.0259 8 C7 3.1301 1.4125 -4.5712 C.3 1 UNK1 -0.0288 9 C8 2.3028 0.3788 -5.3204 C.3 1 UNK1 -0.0612 10 C9 3.2258 0.9730 -2.0353 C.ar 1 UNK1 0.0448 11 N 4.3402 0.1222 -2.2299 N.am 1 UNK1 -0.2462 12 C10 4.1278 -1.3044 -2.4250 C.3 1 UNK1 0.1200 13 O 2.7449 -1.6415 -2.4179 O.3 1 UNK1 -0.3642 14 C11 2.5488 -3.0347 -2.6014 C.3 1 UNK1 0.0385 15 C12 5.6561 0.5601 -2.1264 C.2 1 UNK1 0.2362 16 O1 6.5995 -0.2351 -2.2035 O.2 1 UNK1 -0.2739 17 C13 5.9212 2.0466 -1.9171 C.3 1 UNK1 0.0995 18 Cl 6.7458 2.6921 -3.3547 Cl 1 UNK1 -0.1156 19 H 3.0154 -0.2125 2.4448 H 1 UNK1 0.0233 20 H1 1.6905 -0.4324 1.3269 H 1 UNK1 0.0233 21 H2 2.0074 1.1458 2.0065 H 1 UNK1 0.0233 22 H3 3.8322 -0.3631 0.1672 H 1 UNK1 0.0311 23 H4 4.0857 1.2736 0.8629 H 1 UNK1 0.0311 24 H5 1.3422 2.3303 0.3909 H 1 UNK1 0.0621 25 H6 0.3359 3.4245 -1.5136 H 1 UNK1 0.0618 26 H7 1.1444 2.9796 -3.7452 H 1 UNK1 0.0621 27 H8 4.1477 1.0828 -4.5446 H 1 UNK1 0.0311 28 H9 3.0298 2.3438 -5.0883 H 1 UNK1 0.0311 29 H10 2.3822 -0.5673 -4.8269 H 1 UNK1 0.0233 30 H11 2.6661 0.2897 -6.3229 H 1 UNK1 0.0233 31 H12 1.2783 0.6869 -5.3384 H 1 UNK1 0.0233 32 H13 4.6178 -1.8379 -1.6375 H 1 UNK1 0.0775 33 H14 4.5291 -1.5716 -3.3802 H 1 UNK1 0.0775 34 H15 1.5011 -3.2519 -2.5908 H 1 UNK1 0.0524 35 H16 3.0320 -3.5701 -1.8110 H 1 UNK1 0.0524 36 H17 2.9653 -3.3328 -3.5408 H 1 UNK1 0.0524 37 H18 6.5411 2.1832 -1.0557 H 1 UNK1 0.0525 38 H19 4.9958 2.5625 -1.7674 H 1 UNK1 0.0525 @BOND 1 3 10 ar 2 3 4 ar 3 7 10 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 7 8 1 10 8 9 1 11 10 11 1 12 11 15 am 13 15 17 1 14 17 18 1 15 15 16 2 16 11 12 1 17 12 13 1 18 13 14 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 12 32 1 33 12 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 17 37 1 38 17 38 1 @MOLECULE FDBD02408 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5753 0.0363 0.6185 C.3 1 UNK1 -0.0612 2 C1 0.3813 -1.1528 0.5095 C.3 1 UNK1 -0.0288 3 C2 0.8989 -1.2533 -0.9022 C.ar 1 UNK1 -0.0259 4 C3 0.1580 -1.9101 -1.8651 C.ar 1 UNK1 -0.0568 5 C4 0.6325 -2.0033 -3.1606 C.ar 1 UNK1 -0.0611 6 C5 1.8495 -1.4391 -3.4965 C.ar 1 UNK1 -0.0568 7 C6 2.5950 -0.7806 -2.5384 C.ar 1 UNK1 -0.0259 8 C7 3.9210 -0.1657 -2.9056 C.3 1 UNK1 -0.0288 9 C8 5.0515 -1.1180 -2.5108 C.3 1 UNK1 -0.0612 10 C9 2.1188 -0.6808 -1.2377 C.ar 1 UNK1 0.0442 11 N 2.8715 -0.0138 -0.2648 N.am 1 UNK1 -0.2537 12 C10 2.9972 1.4451 -0.3086 C.3 1 UNK1 0.0854 13 N1 1.8927 2.0530 0.4375 N.am 1 UNK1 -0.2994 14 C11 2.0486 2.3612 1.7403 C.2 1 UNK1 0.2111 15 O 3.1033 2.1351 2.2949 O.2 1 UNK1 -0.2761 16 C12 0.9125 2.9865 2.5079 C.3 1 UNK1 0.0122 17 C13 3.4809 -0.7136 0.7127 C.2 1 UNK1 0.2357 18 O1 4.0667 -0.1312 1.6007 O.2 1 UNK1 -0.2739 19 C14 3.4343 -2.2199 0.7023 C.3 1 UNK1 0.0994 20 Cl 4.4630 -2.8622 2.0364 Cl 1 UNK1 -0.1156 21 H -0.0373 0.9573 0.3938 H 1 UNK1 0.0233 22 H1 -1.3931 -0.0891 -0.0912 H 1 UNK1 0.0233 23 H2 -0.9771 0.0878 1.6304 H 1 UNK1 0.0233 24 H3 1.2176 -1.0101 1.1939 H 1 UNK1 0.0311 25 H4 -0.1479 -2.0698 0.7687 H 1 UNK1 0.0311 26 H5 -0.7929 -2.3518 -1.6058 H 1 UNK1 0.0621 27 H6 0.0515 -2.5180 -3.9115 H 1 UNK1 0.0618 28 H7 2.2175 -1.5139 -4.5091 H 1 UNK1 0.0621 29 H8 3.9540 0.0117 -3.9805 H 1 UNK1 0.0311 30 H9 4.0416 0.7801 -2.3773 H 1 UNK1 0.0311 31 H10 6.0124 -0.6400 -2.7014 H 1 UNK1 0.0233 32 H11 4.9697 -1.3596 -1.4511 H 1 UNK1 0.0233 33 H12 4.9779 -2.0329 -3.0988 H 1 UNK1 0.0233 34 H13 3.9454 1.7417 0.1398 H 1 UNK1 0.0675 35 H14 2.9643 1.7816 -1.3449 H 1 UNK1 0.0675 36 H15 1.0493 2.2338 -0.0060 H 1 UNK1 0.1502 37 H16 0.0540 3.1122 1.8481 H 1 UNK1 0.0322 38 H17 0.6383 2.3404 3.3418 H 1 UNK1 0.0322 39 H18 1.2234 3.9593 2.8889 H 1 UNK1 0.0322 40 H19 2.4060 -2.5526 0.8439 H 1 UNK1 0.0525 41 H20 3.8070 -2.5883 -0.2535 H 1 UNK1 0.0525 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 10 ar 9 3 4 ar 10 4 5 ar 11 4 26 1 12 5 6 ar 13 5 27 1 14 6 7 ar 15 6 28 1 16 7 8 1 17 7 10 ar 18 8 9 1 19 8 29 1 20 8 30 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 11 1 25 11 12 1 26 11 17 am 27 12 13 1 28 12 34 1 29 12 35 1 30 13 14 am 31 13 36 1 32 14 15 2 33 14 16 1 34 16 37 1 35 16 38 1 36 16 39 1 37 17 18 2 38 17 19 1 39 19 20 1 40 19 40 1 41 19 41 1 @MOLECULE FDBD02409 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.8747 -0.7218 -6.7674 C.3 1 UNK1 -0.0652 2 C1 17.4785 -0.5516 -6.1925 C.3 1 UNK1 -0.0538 3 C2 17.2412 -1.4559 -4.9834 C.3 1 UNK1 -0.0296 4 C3 15.8568 -1.2181 -4.3908 C.3 1 UNK1 0.0497 5 O 15.6164 -2.1501 -3.3362 O.3 1 UNK1 -0.3610 6 C4 14.3711 -1.8638 -2.6996 C.3 1 UNK1 0.1203 7 N 14.1935 -2.7688 -1.5772 N.am 1 UNK1 -0.2462 8 C5 14.8567 -2.4662 -0.3786 C.2 1 UNK1 0.2362 9 O1 15.6220 -1.5047 -0.2891 O.2 1 UNK1 -0.2739 10 C6 14.5626 -3.3961 0.7981 C.3 1 UNK1 0.0995 11 Cl 15.4665 -2.9207 2.2557 Cl 1 UNK1 -0.1156 12 C7 13.0346 -3.5885 -1.5941 C.ar 1 UNK1 0.0448 13 C8 11.7617 -3.0359 -1.3108 C.ar 1 UNK1 -0.0259 14 C9 11.5307 -1.5725 -0.9928 C.3 1 UNK1 -0.0288 15 C10 10.7726 -0.8466 -2.0973 C.3 1 UNK1 -0.0612 16 C11 10.6443 -3.8880 -1.2994 C.ar 1 UNK1 -0.0568 17 C12 10.7771 -5.2475 -1.5627 C.ar 1 UNK1 -0.0611 18 C13 12.0301 -5.7820 -1.8443 C.ar 1 UNK1 -0.0568 19 C14 13.1746 -4.9670 -1.8666 C.ar 1 UNK1 -0.0259 20 C15 14.5005 -5.6134 -2.2069 C.3 1 UNK1 -0.0288 21 C16 14.6353 -5.8900 -3.6971 C.3 1 UNK1 -0.0612 22 H 18.9956 -0.0719 -7.6088 H 1 UNK1 0.0230 23 H1 19.0112 -1.7366 -7.0780 H 1 UNK1 0.0230 24 H2 19.6004 -0.4768 -6.0202 H 1 UNK1 0.0230 25 H3 16.7618 -0.7925 -6.9496 H 1 UNK1 0.0263 26 H4 17.3760 0.4636 -5.8703 H 1 UNK1 0.0263 27 H5 17.9814 -1.2477 -4.2394 H 1 UNK1 0.0287 28 H6 17.3072 -2.4757 -5.3005 H 1 UNK1 0.0287 29 H7 15.1171 -1.3457 -5.1533 H 1 UNK1 0.0560 30 H8 15.8049 -0.2227 -4.0017 H 1 UNK1 0.0560 31 H9 13.5720 -1.9981 -3.3984 H 1 UNK1 0.0775 32 H10 14.3677 -0.8520 -2.3516 H 1 UNK1 0.0775 33 H11 14.8392 -4.3940 0.5288 H 1 UNK1 0.0525 34 H12 13.5175 -3.3338 1.0190 H 1 UNK1 0.0525 35 H13 12.4797 -1.0968 -0.8585 H 1 UNK1 0.0311 36 H14 10.9360 -1.5233 -0.1046 H 1 UNK1 0.0311 37 H15 11.3433 -0.8783 -3.0019 H 1 UNK1 0.0233 38 H16 10.6142 0.1722 -1.8111 H 1 UNK1 0.0233 39 H17 9.8280 -1.3239 -2.2546 H 1 UNK1 0.0233 40 H18 9.7110 -3.4993 -1.0925 H 1 UNK1 0.0621 41 H19 9.9462 -5.8594 -1.5491 H 1 UNK1 0.0618 42 H20 12.1204 -6.7913 -2.0396 H 1 UNK1 0.0621 43 H21 14.5800 -6.5387 -1.6754 H 1 UNK1 0.0311 44 H22 15.2797 -4.9364 -1.9251 H 1 UNK1 0.0311 45 H23 13.8657 -6.5664 -4.0054 H 1 UNK1 0.0233 46 H24 15.5927 -6.3255 -3.8939 H 1 UNK1 0.0233 47 H25 14.5424 -4.9726 -4.2400 H 1 UNK1 0.0233 @BOND 1 12 13 ar 2 13 16 ar 3 12 19 ar 4 18 19 ar 5 17 18 ar 6 16 17 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 6 1 12 6 7 1 13 7 12 1 14 13 14 1 15 14 15 1 16 19 20 1 17 20 21 1 18 7 8 am 19 8 10 1 20 10 11 1 21 8 9 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 6 31 1 32 6 32 1 33 10 33 1 34 10 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE FDBD02410 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8431 -0.5643 -1.3912 C.3 1 UNK1 -0.0467 2 C1 3.7287 -1.5550 -1.4857 C.2 1 UNK1 -0.0889 3 C2 3.0137 -1.8716 -2.5762 C.2 1 UNK1 -0.0628 4 C3 3.1652 -1.3147 -3.9572 C.3 1 UNK1 0.0679 5 O 2.8948 -2.3287 -4.9171 O.3 1 UNK1 -0.3570 6 C4 4.0053 -3.1837 -5.1528 C.3 1 UNK1 0.1207 7 N 3.7807 -4.0197 -6.3264 N.am 1 UNK1 -0.2462 8 C5 4.8756 -4.7329 -6.8168 C.2 1 UNK1 0.2362 9 O1 5.9934 -4.6229 -6.3027 O.2 1 UNK1 -0.2739 10 C6 4.6759 -5.6316 -8.0275 C.3 1 UNK1 0.0995 11 Cl 5.2653 -4.7830 -9.4735 Cl 1 UNK1 -0.1156 12 C7 2.4491 -4.2993 -6.7281 C.ar 1 UNK1 0.0448 13 C8 1.7652 -5.4270 -6.2130 C.ar 1 UNK1 -0.0259 14 C9 2.3484 -6.3452 -5.1591 C.3 1 UNK1 -0.0288 15 C10 1.5021 -6.4183 -3.8926 C.3 1 UNK1 -0.0612 16 C11 0.4921 -5.7304 -6.7272 C.ar 1 UNK1 -0.0568 17 C12 -0.1002 -4.9318 -7.7023 C.ar 1 UNK1 -0.0611 18 C13 0.5695 -3.8122 -8.1851 C.ar 1 UNK1 -0.0568 19 C14 1.8476 -3.4770 -7.7102 C.ar 1 UNK1 -0.0259 20 C15 2.5248 -2.2487 -8.2832 C.3 1 UNK1 -0.0288 21 C16 1.8588 -0.9517 -7.8400 C.3 1 UNK1 -0.0612 22 H 5.2123 -0.5374 -0.3873 H 1 UNK1 0.0272 23 H1 4.4825 0.4053 -1.6647 H 1 UNK1 0.0272 24 H2 5.6326 -0.8513 -2.0540 H 1 UNK1 0.0272 25 H3 3.4813 -2.0511 -0.6153 H 1 UNK1 0.0567 26 H4 2.2746 -2.5803 -2.4480 H 1 UNK1 0.0591 27 H5 4.1655 -0.9583 -4.0889 H 1 UNK1 0.0605 28 H6 2.4750 -0.5081 -4.0909 H 1 UNK1 0.0605 29 H7 4.1512 -3.8114 -4.2987 H 1 UNK1 0.0775 30 H8 4.8709 -2.5789 -5.3254 H 1 UNK1 0.0775 31 H9 3.6359 -5.8562 -8.1411 H 1 UNK1 0.0525 32 H10 5.2174 -6.5450 -7.8958 H 1 UNK1 0.0525 33 H11 3.3223 -5.9875 -4.8974 H 1 UNK1 0.0311 34 H12 2.3813 -7.3295 -5.5773 H 1 UNK1 0.0311 35 H13 1.4462 -5.4482 -3.4445 H 1 UNK1 0.0233 36 H14 1.9495 -7.1041 -3.2038 H 1 UNK1 0.0233 37 H15 0.5169 -6.7539 -4.1409 H 1 UNK1 0.0233 38 H16 -0.0122 -6.5594 -6.3758 H 1 UNK1 0.0621 39 H17 -1.0358 -5.1705 -8.0666 H 1 UNK1 0.0618 40 H18 0.1211 -3.2202 -8.9017 H 1 UNK1 0.0621 41 H19 2.4893 -2.3046 -9.3511 H 1 UNK1 0.0311 42 H20 3.5319 -2.2357 -7.9219 H 1 UNK1 0.0311 43 H21 0.8468 -0.9338 -8.1869 H 1 UNK1 0.0233 44 H22 2.3912 -0.1191 -8.2501 H 1 UNK1 0.0233 45 H23 1.8708 -0.8915 -6.7718 H 1 UNK1 0.0233 @BOND 1 12 13 ar 2 13 16 ar 3 12 19 ar 4 18 19 ar 5 17 18 ar 6 16 17 ar 7 1 2 1 8 2 3 2 9 3 4 1 10 4 5 1 11 5 6 1 12 6 7 1 13 7 12 1 14 13 14 1 15 14 15 1 16 19 20 1 17 20 21 1 18 7 8 am 19 8 10 1 20 10 11 1 21 8 9 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 6 29 1 30 6 30 1 31 10 31 1 32 10 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 17 39 1 40 18 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @MOLECULE FDBD02411 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0619 5.2760 -2.0153 C.3 1 UNK1 -0.0606 2 C1 3.5779 4.2797 -3.0703 C.3 1 UNK1 -0.0232 3 C2 4.0319 4.7293 -4.4602 C.3 1 UNK1 -0.0606 4 C3 4.0683 2.8600 -2.7576 C.3 1 UNK1 0.0520 5 O 5.4914 2.8287 -2.7635 O.3 1 UNK1 -0.3608 6 C4 5.9949 1.5356 -2.4542 C.3 1 UNK1 0.1203 7 N 7.4505 1.5304 -2.5069 N.am 1 UNK1 -0.2462 8 C5 8.0941 0.4330 -1.9344 C.2 1 UNK1 0.2362 9 O1 7.4564 -0.4463 -1.3448 O.2 1 UNK1 -0.2739 10 C6 9.6100 0.3397 -2.0424 C.3 1 UNK1 0.0995 11 Cl 10.3136 0.4947 -0.4160 Cl 1 UNK1 -0.1156 12 C7 8.0845 2.3546 -3.4737 C.ar 1 UNK1 0.0443 13 C8 8.1570 1.9640 -4.8278 C.ar 1 UNK1 -0.0287 14 C9 7.5070 0.7206 -5.3684 C.3 1 UNK1 -0.0379 15 C10 8.8131 2.8076 -5.7392 C.ar 1 UNK1 -0.0571 16 C11 9.4082 3.9934 -5.3149 C.ar 1 UNK1 -0.0611 17 C12 9.3393 4.3696 -3.9768 C.ar 1 UNK1 -0.0571 18 C13 8.6660 3.5678 -3.0442 C.ar 1 UNK1 -0.0287 19 C14 8.6119 4.0112 -1.6066 C.3 1 UNK1 -0.0379 20 H 3.7403 4.9543 -1.0468 H 1 UNK1 0.0233 21 H1 3.6535 6.2428 -2.2238 H 1 UNK1 0.0233 22 H2 5.1304 5.3279 -2.0373 H 1 UNK1 0.0233 23 H3 2.5083 4.2569 -3.0530 H 1 UNK1 0.0318 24 H4 5.1010 4.7575 -4.4944 H 1 UNK1 0.0233 25 H5 3.6427 5.7049 -4.6643 H 1 UNK1 0.0233 26 H6 3.6696 4.0400 -5.1941 H 1 UNK1 0.0233 27 H7 3.6951 2.1841 -3.4985 H 1 UNK1 0.0563 28 H8 3.7127 2.5684 -1.7915 H 1 UNK1 0.0563 29 H9 5.6141 0.8303 -3.1631 H 1 UNK1 0.0775 30 H10 5.6829 1.2694 -1.4659 H 1 UNK1 0.0775 31 H11 9.9747 1.1273 -2.6682 H 1 UNK1 0.0525 32 H12 9.8860 -0.6021 -2.4687 H 1 UNK1 0.0525 33 H13 7.0497 0.1797 -4.5664 H 1 UNK1 0.0278 34 H14 8.2471 0.1060 -5.8367 H 1 UNK1 0.0278 35 H15 6.7616 0.9913 -6.0867 H 1 UNK1 0.0278 36 H16 8.8548 2.5454 -6.7365 H 1 UNK1 0.0621 37 H17 9.9011 4.5941 -5.9941 H 1 UNK1 0.0618 38 H18 9.7877 5.2464 -3.6683 H 1 UNK1 0.0621 39 H19 8.0655 3.2927 -1.0321 H 1 UNK1 0.0278 40 H20 8.1251 4.9620 -1.5447 H 1 UNK1 0.0278 41 H21 9.6066 4.0941 -1.2212 H 1 UNK1 0.0278 @BOND 1 12 13 ar 2 13 15 ar 3 12 18 ar 4 17 18 ar 5 16 17 ar 6 15 16 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 5 6 1 11 6 7 1 12 7 12 1 13 13 14 1 14 18 19 1 15 7 8 am 16 8 10 1 17 10 11 1 18 8 9 2 19 2 3 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 6 29 1 30 6 30 1 31 10 31 1 32 10 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 16 37 1 38 17 38 1 39 19 39 1 40 19 40 1 41 19 41 1 @MOLECULE FDBD02412 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6446 -0.5270 2.6442 C.3 1 UNK1 -0.0379 2 C1 4.8431 -0.1697 1.1958 C.ar 1 UNK1 -0.0288 3 C2 5.8350 0.7779 0.8969 C.ar 1 UNK1 -0.0571 4 C3 6.0987 1.1464 -0.4195 C.ar 1 UNK1 -0.0611 5 C4 5.3722 0.5756 -1.4604 C.ar 1 UNK1 -0.0571 6 C5 4.3746 -0.3760 -1.2013 C.ar 1 UNK1 -0.0288 7 C6 3.6324 -0.9585 -2.3742 C.3 1 UNK1 -0.0379 8 C7 4.1318 -0.7673 0.1336 C.ar 1 UNK1 0.0422 9 N 3.1614 -1.7642 0.3973 N.am 1 UNK1 -0.2677 10 C8 3.5920 -3.1619 0.2648 C.3 1 UNK1 0.0432 11 C9 4.0314 -3.7897 1.5881 C.3 1 UNK1 0.0634 12 O 4.3764 -5.1608 1.3719 O.3 1 UNK1 -0.3814 13 C10 4.8500 -5.7704 2.5668 C.3 1 UNK1 0.0365 14 C11 1.8407 -1.4809 0.7376 C.2 1 UNK1 0.2345 15 O1 1.0447 -2.3846 1.0203 O.2 1 UNK1 -0.2740 16 C12 1.3771 -0.0308 0.7197 C.3 1 UNK1 0.0994 17 Cl 0.9619 0.4745 2.3711 Cl 1 UNK1 -0.1156 18 H 3.8643 -1.2543 2.7284 H 1 UNK1 0.0278 19 H1 4.3754 0.3504 3.1943 H 1 UNK1 0.0278 20 H2 5.5530 -0.9311 3.0396 H 1 UNK1 0.0278 21 H3 6.3761 1.2072 1.6636 H 1 UNK1 0.0621 22 H4 6.8327 1.8426 -0.6234 H 1 UNK1 0.0618 23 H5 5.5696 0.8556 -2.4339 H 1 UNK1 0.0621 24 H6 2.9084 -1.6640 -2.0234 H 1 UNK1 0.0278 25 H7 4.3242 -1.4511 -3.0251 H 1 UNK1 0.0278 26 H8 3.1370 -0.1745 -2.9078 H 1 UNK1 0.0278 27 H9 4.4145 -3.2001 -0.4185 H 1 UNK1 0.0491 28 H10 2.7492 -3.7204 -0.0855 H 1 UNK1 0.0491 29 H11 3.2302 -3.7303 2.2948 H 1 UNK1 0.0575 30 H12 4.8814 -3.2630 1.9688 H 1 UNK1 0.0575 31 H13 5.0987 -6.7926 2.3714 H 1 UNK1 0.0523 32 H14 4.0877 -5.7258 3.3163 H 1 UNK1 0.0523 33 H15 5.7198 -5.2513 2.9115 H 1 UNK1 0.0523 34 H16 0.5163 0.0613 0.0909 H 1 UNK1 0.0525 35 H17 2.1614 0.5911 0.3415 H 1 UNK1 0.0525 @BOND 1 2 8 ar 2 2 3 ar 3 6 8 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 1 2 1 8 6 7 1 9 8 9 1 10 9 14 am 11 14 16 1 12 16 17 1 13 14 15 2 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 7 24 1 25 7 25 1 26 7 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD02413 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4546 0.5915 -0.3392 C.3 1 UNK1 -0.0612 2 C1 -1.2786 1.3764 -0.9038 C.3 1 UNK1 -0.0288 3 C2 -0.2121 1.7190 0.1138 C.ar 1 UNK1 -0.0261 4 C3 -0.0235 3.0679 0.4628 C.ar 1 UNK1 -0.0568 5 C4 0.9723 3.4480 1.3658 C.ar 1 UNK1 -0.0614 6 C5 1.7990 2.4873 1.9397 C.ar 1 UNK1 -0.0600 7 C6 1.6233 1.1436 1.6179 C.ar 1 UNK1 -0.0399 8 C7 0.6227 0.7564 0.7132 C.ar 1 UNK1 0.0417 9 N 0.4941 -0.6168 0.3985 N.am 1 UNK1 -0.2464 10 C8 1.1853 -1.1344 -0.7751 C.3 1 UNK1 0.1203 11 O 1.7332 -0.0825 -1.5604 O.3 1 UNK1 -0.3613 12 C9 2.3235 -0.5607 -2.7616 C.3 1 UNK1 0.0469 13 C10 2.9353 0.6239 -3.4832 C.3 1 UNK1 -0.0415 14 C11 0.0447 -1.5571 1.3304 C.2 1 UNK1 0.2362 15 O1 0.1849 -2.7667 1.1265 O.2 1 UNK1 -0.2739 16 C12 -0.6294 -1.0057 2.5847 C.3 1 UNK1 0.0995 17 Cl -1.6082 -2.2537 3.3927 Cl 1 UNK1 -0.1156 18 H -3.1582 0.3920 -1.1203 H 1 UNK1 0.0233 19 H1 -2.9289 1.1639 0.4304 H 1 UNK1 0.0233 20 H2 -2.1033 -0.3330 0.0691 H 1 UNK1 0.0233 21 H3 -1.6528 2.2896 -1.3173 H 1 UNK1 0.0311 22 H4 -0.8139 0.7483 -1.6349 H 1 UNK1 0.0311 23 H5 -0.6312 3.7896 0.0447 H 1 UNK1 0.0621 24 H6 1.0950 4.4437 1.6078 H 1 UNK1 0.0618 25 H7 2.5394 2.7691 2.6011 H 1 UNK1 0.0618 26 H8 2.2320 0.4291 2.0469 H 1 UNK1 0.0636 27 H9 0.4913 -1.6890 -1.3715 H 1 UNK1 0.0775 28 H10 1.9873 -1.7610 -0.4447 H 1 UNK1 0.0775 29 H11 1.5764 -1.0157 -3.3779 H 1 UNK1 0.0558 30 H12 3.0733 -1.2922 -2.5432 H 1 UNK1 0.0558 31 H13 2.1737 1.3452 -3.6941 H 1 UNK1 0.0252 32 H14 3.3774 0.2936 -4.3999 H 1 UNK1 0.0252 33 H15 3.6867 1.0689 -2.8649 H 1 UNK1 0.0252 34 H16 -1.2636 -0.1890 2.3095 H 1 UNK1 0.0525 35 H17 0.1318 -0.6811 3.2630 H 1 UNK1 0.0525 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 8 9 1 10 9 14 am 11 14 16 1 12 16 17 1 13 14 15 2 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 10 27 1 28 10 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD02414 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6651 -1.2428 2.4807 C.3 1 UNK1 -0.0612 2 C1 1.6565 -0.5172 1.5857 C.3 1 UNK1 -0.0288 3 C2 2.9279 -0.1351 2.3126 C.ar 1 UNK1 -0.0262 4 C3 2.9198 1.0808 3.0262 C.ar 1 UNK1 -0.0568 5 C4 4.0216 1.4893 3.7756 C.ar 1 UNK1 -0.0614 6 C5 5.1565 0.6912 3.8234 C.ar 1 UNK1 -0.0600 7 C6 5.1877 -0.5141 3.1219 C.ar 1 UNK1 -0.0400 8 C7 4.0851 -0.9448 2.3660 C.ar 1 UNK1 0.0397 9 N 4.1564 -2.2002 1.6967 N.am 1 UNK1 -0.2677 10 C8 4.3797 -3.4374 2.4796 C.3 1 UNK1 0.0255 11 C9 5.8595 -3.8411 2.5327 C.3 1 UNK1 -0.0463 12 C10 3.7742 -3.4440 3.8884 C.3 1 UNK1 -0.0463 13 C11 4.2024 -2.3152 0.2947 C.2 1 UNK1 0.2347 14 O 4.1948 -3.4194 -0.2623 O.2 1 UNK1 -0.2740 15 C12 4.3356 -1.0571 -0.5487 C.3 1 UNK1 0.0994 16 Cl 6.0447 -0.8491 -0.9938 Cl 1 UNK1 -0.1156 17 H -0.2110 -1.4878 1.9174 H 1 UNK1 0.0233 18 H1 0.3964 -0.6107 3.3012 H 1 UNK1 0.0233 19 H2 1.1120 -2.1406 2.8536 H 1 UNK1 0.0233 20 H3 1.1940 0.3731 1.2137 H 1 UNK1 0.0311 21 H4 1.9250 -1.1841 0.7932 H 1 UNK1 0.0311 22 H5 2.0807 1.6807 2.9930 H 1 UNK1 0.0621 23 H6 3.9939 2.3818 4.2931 H 1 UNK1 0.0618 24 H7 5.9752 0.9889 4.3767 H 1 UNK1 0.0618 25 H8 6.0364 -1.1000 3.1590 H 1 UNK1 0.0636 26 H9 3.8359 -4.1754 1.9278 H 1 UNK1 0.0499 27 H10 6.4099 -3.1071 3.0834 H 1 UNK1 0.0248 28 H11 6.2476 -3.9055 1.5376 H 1 UNK1 0.0248 29 H12 5.9527 -4.7921 3.0141 H 1 UNK1 0.0248 30 H13 4.2776 -2.7216 4.4964 H 1 UNK1 0.0248 31 H14 3.8883 -4.4159 4.3211 H 1 UNK1 0.0248 32 H15 2.7342 -3.1990 3.8308 H 1 UNK1 0.0248 33 H16 4.0041 -0.2095 0.0139 H 1 UNK1 0.0525 34 H17 3.7365 -1.1440 -1.4310 H 1 UNK1 0.0525 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 8 9 1 10 9 13 am 11 13 15 1 12 15 16 1 13 13 14 2 14 9 10 1 15 10 12 1 16 10 11 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD02415 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.2554 1.0485 -1.4863 C.3 1 UNK1 -0.0379 2 C1 6.5524 1.3889 -2.7720 C.ar 1 UNK1 -0.0286 3 C2 7.1618 2.3135 -3.6332 C.ar 1 UNK1 -0.0571 4 C3 6.5362 2.7090 -4.8132 C.ar 1 UNK1 -0.0611 5 C4 5.2883 2.1905 -5.1503 C.ar 1 UNK1 -0.0571 6 C5 4.6459 1.2695 -4.3113 C.ar 1 UNK1 -0.0286 7 C6 3.2832 0.7585 -4.6970 C.3 1 UNK1 -0.0379 8 C7 5.2836 0.8758 -3.1149 C.ar 1 UNK1 0.0479 9 N 4.6144 0.0048 -2.2254 N.am 1 UNK1 -0.2112 10 C8 4.8191 -1.4427 -2.3297 C.3 1 UNK1 0.2502 11 N1 5.6997 -1.9748 -3.3700 N.4 1 UNK1 -0.0978 12 C9 7.0297 -2.2763 -3.2403 C.3 1 UNK1 0.1992 13 C10 7.4208 -2.8131 -4.4437 C.3 1 UNK1 0.0253 14 C11 6.2532 -2.8209 -5.2267 C.3 1 UNK1 0.0660 15 N2 5.1971 -2.3318 -4.5731 N.4 1 UNK1 -0.1691 16 C12 3.7762 0.4542 -1.2072 C.2 1 UNK1 0.2391 17 O 3.2957 -0.3463 -0.4006 O.2 1 UNK1 -0.2738 18 C13 3.5317 1.9574 -1.1009 C.3 1 UNK1 0.0996 19 Cl 1.9360 2.2790 -0.3790 Cl 1 UNK1 -0.1156 20 H 6.6738 0.3360 -0.9396 H 1 UNK1 0.0278 21 H1 7.3760 1.9355 -0.9001 H 1 UNK1 0.0278 22 H2 8.2165 0.6320 -1.7048 H 1 UNK1 0.0278 23 H3 8.0849 2.7054 -3.3895 H 1 UNK1 0.0621 24 H4 6.9982 3.3874 -5.4388 H 1 UNK1 0.0618 25 H5 4.8318 2.4875 -6.0269 H 1 UNK1 0.0621 26 H6 2.9375 0.0694 -3.9550 H 1 UNK1 0.0278 27 H7 3.3428 0.2632 -5.6436 H 1 UNK1 0.0278 28 H8 2.6008 1.5797 -4.7665 H 1 UNK1 0.0278 29 H9 3.8558 -1.8825 -2.4830 H 1 UNK1 0.1294 30 H10 5.3274 -1.6897 -1.4211 H 1 UNK1 0.1294 31 H11 7.6197 -2.1298 -2.4063 H 1 UNK1 0.1401 32 H12 8.3626 -3.1383 -4.7127 H 1 UNK1 0.0694 33 H13 6.2167 -3.1663 -6.1985 H 1 UNK1 0.0864 34 H14 4.2694 -2.2502 -4.8924 H 1 UNK1 0.2359 35 H15 3.5698 2.3905 -2.0786 H 1 UNK1 0.0525 36 H16 4.2872 2.3881 -0.4775 H 1 UNK1 0.0525 @BOND 1 2 8 ar 2 2 3 ar 3 6 8 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 11 12 1 8 12 13 1 9 11 15 1 10 14 15 1 11 13 14 1 12 1 2 1 13 6 7 1 14 8 9 1 15 9 16 am 16 16 18 1 17 18 19 1 18 16 17 2 19 9 10 1 20 10 11 1 21 1 20 1 22 1 21 1 23 1 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 7 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 18 35 1 37 18 36 1 @MOLECULE FDBD02416 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6193 -2.6463 1.9673 C.3 1 UNK1 -0.0612 2 C1 7.4975 -2.7630 0.9409 C.3 1 UNK1 -0.0288 3 C2 6.7742 -1.4660 0.6387 C.ar 1 UNK1 -0.0259 4 C3 7.5398 -0.3271 0.3302 C.ar 1 UNK1 -0.0568 5 C4 6.9360 0.8986 0.0634 C.ar 1 UNK1 -0.0611 6 C5 5.5513 1.0107 0.0942 C.ar 1 UNK1 -0.0571 7 C6 4.7478 -0.1035 0.3794 C.ar 1 UNK1 -0.0288 8 C7 3.2580 0.1087 0.4131 C.3 1 UNK1 -0.0379 9 C8 5.3615 -1.3558 0.6130 C.ar 1 UNK1 0.0427 10 N 4.5437 -2.4892 0.8901 N.am 1 UNK1 -0.2649 11 C9 4.1596 -3.3407 -0.2763 C.3 1 UNK1 0.0516 12 C10 4.9214 -4.6737 -0.3088 C.3 1 UNK1 -0.0439 13 C11 2.6412 -3.6329 -0.3711 C.3 1 UNK1 0.0660 14 O 1.9193 -2.4441 -0.7054 O.3 1 UNK1 -0.3811 15 C12 0.5276 -2.7061 -0.8385 C.3 1 UNK1 0.0365 16 C13 4.2260 -2.8561 2.2010 C.2 1 UNK1 0.2348 17 O1 3.6709 -3.9314 2.4527 O.2 1 UNK1 -0.2740 18 C14 4.6304 -1.9050 3.3264 C.3 1 UNK1 0.0994 19 Cl 3.3399 -1.8270 4.5526 Cl 1 UNK1 -0.1156 20 H 9.0689 -3.6060 2.1149 H 1 UNK1 0.0233 21 H1 8.2189 -2.2935 2.8947 H 1 UNK1 0.0233 22 H2 9.3572 -1.9575 1.6124 H 1 UNK1 0.0233 23 H3 6.7802 -3.4657 1.3104 H 1 UNK1 0.0311 24 H4 7.9580 -3.0711 0.0255 H 1 UNK1 0.0311 25 H5 8.5687 -0.4015 0.3011 H 1 UNK1 0.0621 26 H6 7.5162 1.7231 -0.1570 H 1 UNK1 0.0618 27 H7 5.1090 1.9237 -0.0948 H 1 UNK1 0.0621 28 H8 2.7710 -0.8166 0.6403 H 1 UNK1 0.0278 29 H9 2.9263 0.4615 -0.5411 H 1 UNK1 0.0278 30 H10 3.0177 0.8320 1.1640 H 1 UNK1 0.0278 31 H11 4.4354 -2.7494 -1.1243 H 1 UNK1 0.0524 32 H12 4.6444 -5.2636 0.5399 H 1 UNK1 0.0248 33 H13 5.9741 -4.4836 -0.2828 H 1 UNK1 0.0248 34 H14 4.6765 -5.2027 -1.2061 H 1 UNK1 0.0248 35 H15 2.2945 -4.0013 0.5718 H 1 UNK1 0.0578 36 H16 2.4776 -4.3624 -1.1366 H 1 UNK1 0.0578 37 H17 0.0163 -1.7999 -1.0881 H 1 UNK1 0.0523 38 H18 0.1465 -3.0877 0.0857 H 1 UNK1 0.0523 39 H19 0.3730 -3.4278 -1.6132 H 1 UNK1 0.0523 40 H20 4.7948 -0.9279 2.9225 H 1 UNK1 0.0525 41 H21 5.5282 -2.2645 3.7842 H 1 UNK1 0.0525 @BOND 1 3 9 ar 2 3 4 ar 3 7 9 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 7 8 1 10 9 10 1 11 10 16 am 12 16 18 1 13 18 19 1 14 16 17 2 15 10 11 1 16 11 13 1 17 13 14 1 18 14 15 1 19 11 12 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD02417 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3130 -5.5953 -4.4092 C.3 1 UNK1 -0.0612 2 C1 2.3073 -6.7022 -3.3601 C.3 1 UNK1 -0.0288 3 C2 1.7388 -6.3095 -2.0060 C.ar 1 UNK1 -0.0259 4 C3 0.5390 -5.5803 -1.9502 C.ar 1 UNK1 -0.0568 5 C4 -0.0360 -5.2344 -0.7295 C.ar 1 UNK1 -0.0611 6 C5 0.5725 -5.6091 0.4609 C.ar 1 UNK1 -0.0571 7 C6 1.7622 -6.3529 0.4555 C.ar 1 UNK1 -0.0288 8 C7 2.3513 -6.7191 1.7907 C.3 1 UNK1 -0.0379 9 C8 2.3322 -6.7180 -0.7833 C.ar 1 UNK1 0.0427 10 N 3.5342 -7.4774 -0.7959 N.am 1 UNK1 -0.2649 11 C9 3.4482 -8.9598 -0.9104 C.3 1 UNK1 0.0516 12 C10 4.0948 -9.6483 0.3079 C.3 1 UNK1 -0.0439 13 C11 2.0324 -9.5507 -1.1211 C.3 1 UNK1 0.0660 14 O 2.1174 -10.9563 -1.3812 O.3 1 UNK1 -0.3811 15 C12 0.8311 -11.5307 -1.5720 C.3 1 UNK1 0.0365 16 C13 4.7870 -6.8566 -0.9430 C.2 1 UNK1 0.2348 17 O1 5.8122 -7.5203 -1.1173 O.2 1 UNK1 -0.2740 18 C14 4.8290 -5.3331 -0.8087 C.3 1 UNK1 0.0994 19 Cl 6.2566 -4.6626 -1.6390 Cl 1 UNK1 -0.1156 20 H 2.7297 -5.9700 -5.3207 H 1 UNK1 0.0233 21 H1 2.9028 -4.7744 -4.0583 H 1 UNK1 0.0233 22 H2 1.3105 -5.2649 -4.5846 H 1 UNK1 0.0233 23 H3 3.3170 -7.0247 -3.2140 H 1 UNK1 0.0311 24 H4 1.6641 -7.4679 -3.7407 H 1 UNK1 0.0311 25 H5 0.0763 -5.2964 -2.8279 H 1 UNK1 0.0621 26 H6 -0.9173 -4.6978 -0.7099 H 1 UNK1 0.0618 27 H7 0.1448 -5.3374 1.3600 H 1 UNK1 0.0621 28 H8 3.2497 -7.2810 1.6421 H 1 UNK1 0.0278 29 H9 1.6484 -7.3092 2.3409 H 1 UNK1 0.0278 30 H10 2.5747 -5.8276 2.3386 H 1 UNK1 0.0278 31 H11 3.9870 -9.1658 -1.8116 H 1 UNK1 0.0524 32 H12 3.5303 -9.4201 1.1878 H 1 UNK1 0.0248 33 H13 5.0980 -9.2954 0.4262 H 1 UNK1 0.0248 34 H14 4.1049 -10.7073 0.1554 H 1 UNK1 0.0248 35 H15 1.5667 -9.0648 -1.9529 H 1 UNK1 0.0578 36 H16 1.4530 -9.3937 -0.2354 H 1 UNK1 0.0578 37 H17 0.9332 -12.5785 -1.7634 H 1 UNK1 0.0523 38 H18 0.3508 -11.0611 -2.4049 H 1 UNK1 0.0523 39 H19 0.2412 -11.3848 -0.6913 H 1 UNK1 0.0523 40 H20 4.8725 -5.0736 0.2284 H 1 UNK1 0.0525 41 H21 3.9480 -4.9251 -1.2585 H 1 UNK1 0.0525 @BOND 1 3 9 ar 2 3 4 ar 3 7 9 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 7 8 1 10 9 10 1 11 10 16 am 12 16 18 1 13 18 19 1 14 16 17 2 15 10 11 1 16 11 13 1 17 13 14 1 18 14 15 1 19 11 12 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD02418 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.3471 8.2781 -0.6123 C.3 1 UNK1 -0.0632 2 C1 16.1071 8.3473 -2.1130 C.3 1 UNK1 -0.0323 3 C2 16.2022 6.9799 -2.7862 C.3 1 UNK1 0.0475 4 O 15.3177 5.9945 -2.2583 O.3 1 UNK1 -0.3782 5 C3 13.9215 6.2940 -2.3260 C.3 1 UNK1 0.0638 6 C4 13.3858 6.4279 -3.7554 C.3 1 UNK1 0.0432 7 N 11.9504 6.7365 -3.8200 N.am 1 UNK1 -0.2677 8 C5 11.5397 8.0545 -3.6178 C.2 1 UNK1 0.2345 9 O1 12.3348 8.9128 -3.2176 O.2 1 UNK1 -0.2740 10 C6 10.0926 8.4300 -3.9147 C.3 1 UNK1 0.0994 11 Cl 10.0631 9.6035 -5.2523 Cl 1 UNK1 -0.1156 12 C7 11.0803 5.7098 -4.2694 C.ar 1 UNK1 0.0427 13 C8 11.0675 5.3482 -5.6382 C.ar 1 UNK1 -0.0259 14 C9 11.9640 5.9832 -6.6842 C.3 1 UNK1 -0.0288 15 C10 11.2050 6.6608 -7.8165 C.3 1 UNK1 -0.0612 16 C11 10.1852 4.3388 -6.0534 C.ar 1 UNK1 -0.0568 17 C12 9.3244 3.7230 -5.1509 C.ar 1 UNK1 -0.0611 18 C13 9.3400 4.0869 -3.8071 C.ar 1 UNK1 -0.0568 19 C14 10.2192 5.0735 -3.3332 C.ar 1 UNK1 -0.0259 20 C15 10.2613 5.4365 -1.8580 C.3 1 UNK1 -0.0288 21 C16 9.3956 4.6209 -0.9026 C.3 1 UNK1 -0.0612 22 H 16.2691 9.2594 -0.1930 H 1 UNK1 0.0230 23 H1 17.3254 7.8870 -0.4252 H 1 UNK1 0.0230 24 H2 15.6157 7.6392 -0.1632 H 1 UNK1 0.0230 25 H3 16.8394 8.9951 -2.5477 H 1 UNK1 0.0285 26 H4 15.1142 8.7156 -2.2659 H 1 UNK1 0.0285 27 H5 17.2045 6.6223 -2.6749 H 1 UNK1 0.0560 28 H6 15.9187 7.1250 -3.8077 H 1 UNK1 0.0560 29 H7 13.7494 7.2174 -1.8135 H 1 UNK1 0.0575 30 H8 13.4046 5.4726 -1.8754 H 1 UNK1 0.0575 31 H9 13.5566 5.5045 -4.2684 H 1 UNK1 0.0491 32 H10 13.9033 7.2474 -4.2086 H 1 UNK1 0.0491 33 H11 9.6492 8.8666 -3.0443 H 1 UNK1 0.0525 34 H12 9.5403 7.5553 -4.1881 H 1 UNK1 0.0525 35 H13 12.5851 5.2198 -7.1042 H 1 UNK1 0.0311 36 H14 12.5287 6.7451 -6.1887 H 1 UNK1 0.0311 37 H15 10.6235 5.9324 -8.3421 H 1 UNK1 0.0233 38 H16 11.9008 7.1155 -8.4903 H 1 UNK1 0.0233 39 H17 10.5572 7.4107 -7.4130 H 1 UNK1 0.0233 40 H18 10.1749 4.0489 -7.0438 H 1 UNK1 0.0621 41 H19 8.6718 2.9937 -5.4785 H 1 UNK1 0.0618 42 H20 8.6945 3.6237 -3.1484 H 1 UNK1 0.0621 43 H21 9.9571 6.4587 -1.7715 H 1 UNK1 0.0311 44 H22 11.2667 5.2286 -1.5567 H 1 UNK1 0.0311 45 H23 8.3631 4.7738 -1.1381 H 1 UNK1 0.0233 46 H24 9.5822 4.9341 0.1034 H 1 UNK1 0.0233 47 H25 9.6343 3.5827 -1.0030 H 1 UNK1 0.0233 @BOND 1 12 13 ar 2 13 16 ar 3 12 19 ar 4 18 19 ar 5 17 18 ar 6 16 17 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 6 1 12 6 7 1 13 7 12 1 14 13 14 1 15 14 15 1 16 19 20 1 17 20 21 1 18 7 8 am 19 8 10 1 20 10 11 1 21 8 9 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 5 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 10 33 1 34 10 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE FDBD02419 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6201 -1.1213 -0.4655 C.3 1 UNK1 -0.0463 2 C1 1.5885 0.3491 -0.0360 C.3 1 UNK1 0.0255 3 C2 1.9753 0.5182 1.4347 C.3 1 UNK1 -0.0463 4 N 2.3918 1.2144 -0.9394 N.am 1 UNK1 -0.2679 5 C3 1.6419 2.0058 -1.8581 C.ar 1 UNK1 0.0366 6 C4 0.6667 2.8918 -1.3813 C.ar 1 UNK1 -0.0403 7 C5 -0.1045 3.6429 -2.2709 C.ar 1 UNK1 -0.0600 8 C6 0.0841 3.5054 -3.6442 C.ar 1 UNK1 -0.0616 9 C7 1.0416 2.6165 -4.1284 C.ar 1 UNK1 -0.0600 10 C8 1.8154 1.8667 -3.2396 C.ar 1 UNK1 -0.0403 11 C9 3.7805 1.0397 -1.0215 C.2 1 UNK1 0.2347 12 O 4.3689 0.1383 -0.4141 O.2 1 UNK1 -0.2740 13 C10 4.6002 2.0696 -1.7886 C.3 1 UNK1 0.0994 14 Cl 5.3670 1.3009 -3.1942 Cl 1 UNK1 -0.1156 15 H 1.3446 -1.1977 -1.4966 H 1 UNK1 0.0248 16 H1 0.9305 -1.6818 0.1304 H 1 UNK1 0.0248 17 H2 2.6073 -1.5112 -0.3302 H 1 UNK1 0.0248 18 H3 0.5756 0.6816 -0.1271 H 1 UNK1 0.0499 19 H4 2.9860 0.1970 1.5769 H 1 UNK1 0.0248 20 H5 1.3242 -0.0723 2.0449 H 1 UNK1 0.0248 21 H6 1.8862 1.5481 1.7108 H 1 UNK1 0.0248 22 H7 0.5172 2.9901 -0.3649 H 1 UNK1 0.0636 23 H8 -0.8142 4.2999 -1.9108 H 1 UNK1 0.0618 24 H9 -0.4846 4.0611 -4.3021 H 1 UNK1 0.0618 25 H10 1.1793 2.5119 -5.1458 H 1 UNK1 0.0618 26 H11 2.5195 1.2060 -3.6041 H 1 UNK1 0.0636 27 H12 5.3562 2.4715 -1.1469 H 1 UNK1 0.0525 28 H13 3.9563 2.8560 -2.1231 H 1 UNK1 0.0525 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 4 1 9 4 11 am 10 11 13 1 11 13 14 1 12 11 12 2 13 4 5 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBD02420 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2892 3.0412 -6.9929 C.3 1 UNK1 -0.0612 2 C1 -0.8978 3.0796 -6.3354 C.3 1 UNK1 -0.0288 3 C2 0.1171 2.1618 -7.0155 C.ar 1 UNK1 -0.0259 4 C3 0.2821 2.5023 -8.3879 C.ar 1 UNK1 -0.0568 5 C4 1.3424 2.0565 -9.1424 C.ar 1 UNK1 -0.0611 6 C5 2.3264 1.3510 -8.4951 C.ar 1 UNK1 -0.0571 7 C6 2.2336 1.0109 -7.1210 C.ar 1 UNK1 -0.0287 8 C7 3.5568 0.4577 -6.6364 C.3 1 UNK1 -0.0379 9 C8 1.0186 1.2469 -6.3755 C.ar 1 UNK1 0.0446 10 N 0.7464 0.6201 -5.0575 N.am 1 UNK1 -0.2462 11 C9 1.7753 -0.1475 -4.3616 C.3 1 UNK1 0.1207 12 O 2.2061 -1.2825 -5.0982 O.3 1 UNK1 -0.3583 13 C10 1.2300 -2.2839 -5.3714 C.3 1 UNK1 0.0551 14 C11 1.7634 -3.1122 -6.5405 C.3 1 UNK1 -0.0389 15 C12 1.0053 -3.1701 -4.1540 C.3 1 UNK1 -0.0389 16 C13 -0.4630 0.5671 -4.3320 C.2 1 UNK1 0.2362 17 O1 -0.4464 0.5416 -3.0942 O.2 1 UNK1 -0.2739 18 C14 -1.7695 0.3701 -5.0786 C.3 1 UNK1 0.0995 19 Cl -3.0108 -0.3973 -4.0187 Cl 1 UNK1 -0.1156 20 H -2.9487 3.7028 -6.4710 H 1 UNK1 0.0233 21 H1 -2.6765 2.0447 -6.9502 H 1 UNK1 0.0233 22 H2 -2.2096 3.3495 -8.0144 H 1 UNK1 0.0233 23 H3 -0.9966 2.7786 -5.3134 H 1 UNK1 0.0311 24 H4 -0.5313 4.0807 -6.4270 H 1 UNK1 0.0311 25 H5 -0.4230 3.1087 -8.8353 H 1 UNK1 0.0621 26 H6 1.3961 2.2450 -10.1556 H 1 UNK1 0.0618 27 H7 3.1616 1.0583 -9.0260 H 1 UNK1 0.0621 28 H8 3.4790 0.2036 -5.5999 H 1 UNK1 0.0278 29 H9 4.3209 1.1954 -6.7665 H 1 UNK1 0.0278 30 H10 3.8057 -0.4169 -7.2003 H 1 UNK1 0.0278 31 H11 1.3799 -0.4781 -3.4239 H 1 UNK1 0.0775 32 H12 2.6225 0.4929 -4.2308 H 1 UNK1 0.0775 33 H13 0.2883 -1.8366 -5.6122 H 1 UNK1 0.0591 34 H14 2.7036 -3.5459 -6.2707 H 1 UNK1 0.0254 35 H15 1.8938 -2.4810 -7.3946 H 1 UNK1 0.0254 36 H16 1.0661 -3.8894 -6.7744 H 1 UNK1 0.0254 37 H17 1.9271 -3.6386 -3.8789 H 1 UNK1 0.0254 38 H18 0.2797 -3.9207 -4.3883 H 1 UNK1 0.0254 39 H19 0.6512 -2.5738 -3.3392 H 1 UNK1 0.0254 40 H20 -1.5964 -0.2590 -5.9267 H 1 UNK1 0.0525 41 H21 -2.1319 1.3276 -5.3896 H 1 UNK1 0.0525 @BOND 1 3 9 ar 2 3 4 ar 3 7 9 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 7 8 1 10 9 10 1 11 10 16 am 12 16 18 1 13 18 19 1 14 16 17 2 15 10 11 1 16 11 12 1 17 12 13 1 18 13 15 1 19 13 14 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 11 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD02421 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8470 -1.0061 -0.3199 C.1 1 UNK1 -0.1173 2 C1 1.9541 -0.5873 -0.1095 C.1 1 UNK1 -0.0829 3 C2 3.3234 -0.0848 0.1442 C.3 1 UNK1 0.0891 4 C3 3.3158 1.4352 0.3288 C.3 1 UNK1 -0.0348 5 N 4.0249 -0.7768 1.2470 N.am 1 UNK1 -0.2565 6 C4 3.2688 -1.3851 2.2842 C.ar 1 UNK1 0.0375 7 C5 3.3340 -2.7706 2.4752 C.ar 1 UNK1 -0.0402 8 C6 2.5822 -3.3802 3.4814 C.ar 1 UNK1 -0.0600 9 C7 1.7614 -2.6098 4.3025 C.ar 1 UNK1 -0.0616 10 C8 1.6842 -1.2314 4.1122 C.ar 1 UNK1 -0.0600 11 C9 2.4285 -0.6207 3.1001 C.ar 1 UNK1 -0.0402 12 C10 5.4209 -0.8286 1.1876 C.2 1 UNK1 0.2354 13 O 6.0422 -0.3738 0.2195 O.2 1 UNK1 -0.2739 14 C11 6.1964 -1.3801 2.3750 C.3 1 UNK1 0.0994 15 Cl 6.8770 -2.9641 1.9528 Cl 1 UNK1 -0.1156 16 H -0.0684 -1.3524 -0.4939 H 1 UNK1 0.1229 17 H1 3.8959 -0.3178 -0.7292 H 1 UNK1 0.0639 18 H2 2.7465 1.6859 1.1994 H 1 UNK1 0.0257 19 H3 2.8755 1.8966 -0.5303 H 1 UNK1 0.0257 20 H4 4.3201 1.7852 0.4463 H 1 UNK1 0.0257 21 H5 3.9410 -3.3443 1.8690 H 1 UNK1 0.0636 22 H6 2.6344 -4.4019 3.6171 H 1 UNK1 0.0618 23 H7 1.2112 -3.0595 5.0509 H 1 UNK1 0.0618 24 H8 1.0760 -0.6608 4.7201 H 1 UNK1 0.0618 25 H9 2.3581 0.3985 2.9538 H 1 UNK1 0.0636 26 H10 5.5388 -1.4862 3.2124 H 1 UNK1 0.0525 27 H11 6.9890 -0.7070 2.6271 H 1 UNK1 0.0525 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 3 8 2 3 1 9 3 5 1 10 5 12 am 11 12 14 1 12 14 15 1 13 12 13 2 14 5 6 1 15 3 4 1 16 1 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBD02422 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.8799 6.3062 -5.4778 C.3 1 UNK1 -0.0652 2 C1 15.2169 5.0183 -5.0125 C.3 1 UNK1 -0.0538 3 C2 16.0926 4.1922 -4.0689 C.3 1 UNK1 -0.0296 4 C3 16.4396 4.8934 -2.7619 C.3 1 UNK1 0.0497 5 O 15.2550 5.1765 -2.0219 O.3 1 UNK1 -0.3610 6 C4 15.0166 6.5696 -1.8565 C.3 1 UNK1 0.1203 7 N 14.1953 6.8400 -0.6765 N.am 1 UNK1 -0.2462 8 C5 14.0940 8.1995 -0.3432 C.2 1 UNK1 0.2362 9 O1 14.7924 9.0491 -0.9035 O.2 1 UNK1 -0.2739 10 C6 13.1411 8.6060 0.7726 C.3 1 UNK1 0.0995 11 Cl 12.0318 9.8646 0.1772 Cl 1 UNK1 -0.1156 12 C7 13.1628 5.9100 -0.3695 C.ar 1 UNK1 0.0451 13 C8 11.9126 6.0325 -1.0462 C.ar 1 UNK1 -0.0287 14 C9 11.5914 7.0681 -2.0958 C.3 1 UNK1 -0.0379 15 C10 10.8620 5.1594 -0.7282 C.ar 1 UNK1 -0.0571 16 C11 11.0295 4.1788 0.2297 C.ar 1 UNK1 -0.0611 17 C12 12.2498 4.0605 0.8914 C.ar 1 UNK1 -0.0563 18 C13 13.3616 4.9016 0.6226 C.ar 1 UNK1 -0.0203 19 C14 14.6233 4.7002 1.5178 C.3 1 UNK1 -0.0109 20 C15 14.8015 3.2125 1.9494 C.3 1 UNK1 -0.0560 21 C16 15.9950 5.0780 0.9248 C.3 1 UNK1 -0.0560 22 C17 14.4271 5.5441 2.7947 C.3 1 UNK1 -0.0560 23 H 15.2165 6.8329 -6.1315 H 1 UNK1 0.0230 24 H1 16.7845 6.0733 -5.9997 H 1 UNK1 0.0230 25 H2 16.1050 6.9182 -4.6294 H 1 UNK1 0.0230 26 H3 14.9898 4.4236 -5.8725 H 1 UNK1 0.0263 27 H4 14.3377 5.2937 -4.4683 H 1 UNK1 0.0263 28 H5 17.0051 3.9588 -4.5766 H 1 UNK1 0.0287 29 H6 15.5272 3.3217 -3.8092 H 1 UNK1 0.0287 30 H7 16.9484 5.8097 -2.9774 H 1 UNK1 0.0560 31 H8 17.0684 4.2526 -2.1798 H 1 UNK1 0.0560 32 H9 14.5111 6.9406 -2.7236 H 1 UNK1 0.0775 33 H10 15.9602 7.0570 -1.7258 H 1 UNK1 0.0775 34 H11 13.7026 8.9877 1.5996 H 1 UNK1 0.0525 35 H12 12.5767 7.7533 1.0876 H 1 UNK1 0.0525 36 H13 12.4514 7.6813 -2.2667 H 1 UNK1 0.0278 37 H14 10.7797 7.6782 -1.7583 H 1 UNK1 0.0278 38 H15 11.3153 6.5791 -3.0066 H 1 UNK1 0.0278 39 H16 9.9561 5.2505 -1.2141 H 1 UNK1 0.0621 40 H17 10.2539 3.5362 0.4545 H 1 UNK1 0.0618 41 H18 12.3503 3.3272 1.6106 H 1 UNK1 0.0621 42 H19 13.8895 2.8541 2.3792 H 1 UNK1 0.0238 43 H20 15.5878 3.1424 2.6717 H 1 UNK1 0.0238 44 H21 15.0495 2.6201 1.0936 H 1 UNK1 0.0238 45 H22 15.9731 6.0958 0.5954 H 1 UNK1 0.0238 46 H23 16.2129 4.4391 0.0946 H 1 UNK1 0.0238 47 H24 16.7512 4.9614 1.6727 H 1 UNK1 0.0238 48 H25 14.3020 6.5725 2.5269 H 1 UNK1 0.0238 49 H26 15.2854 5.4416 3.4253 H 1 UNK1 0.0238 50 H27 13.5578 5.2034 3.3173 H 1 UNK1 0.0238 @BOND 1 12 13 ar 2 13 15 ar 3 12 18 ar 4 17 18 ar 5 16 17 ar 6 15 16 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 6 1 12 6 7 1 13 7 12 1 14 13 14 1 15 18 19 1 16 19 22 1 17 19 21 1 18 19 20 1 19 7 8 am 20 8 10 1 21 10 11 1 22 8 9 2 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 6 32 1 33 6 33 1 34 10 34 1 35 10 35 1 36 14 36 1 37 14 37 1 38 14 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE FDBD02423 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4226 -1.5767 -2.1292 C.3 1 UNK1 -0.0379 2 C1 4.2328 -0.2053 -1.5376 C.ar 1 UNK1 -0.0288 3 C2 5.0918 0.8151 -1.9811 C.ar 1 UNK1 -0.0571 4 C3 4.9634 2.1150 -1.5014 C.ar 1 UNK1 -0.0611 5 C4 3.9714 2.4160 -0.5766 C.ar 1 UNK1 -0.0571 6 C5 3.1003 1.4211 -0.1010 C.ar 1 UNK1 -0.0288 7 C6 2.0590 1.8480 0.8970 C.3 1 UNK1 -0.0379 8 C7 3.2565 0.0932 -0.5589 C.ar 1 UNK1 0.0425 9 N 2.3907 -0.9242 -0.0608 N.am 1 UNK1 -0.2650 10 C8 2.9653 -1.9252 0.8536 C.3 1 UNK1 0.0545 11 C9 3.5024 -1.3403 2.1283 C.ar 1 UNK1 0.0490 12 C10 4.8171 -1.2505 2.5484 C.ar 1 UNK1 0.1318 13 C11 4.9282 -0.6736 3.8493 C.ar 1 UNK1 -0.0126 14 C12 3.6988 -0.3702 4.3895 C.ar 1 UNK1 -0.0204 15 S 2.4177 -0.8036 3.3474 S.2 1 UNK1 -0.0963 16 O 5.8089 -1.6941 1.7325 O.3 1 UNK1 -0.4943 17 C13 7.0783 -1.8245 2.3600 C.3 1 UNK1 0.0788 18 C14 1.2105 -1.2686 -0.7287 C.2 1 UNK1 0.2348 19 O1 0.5780 -2.2943 -0.4498 O.2 1 UNK1 -0.2740 20 C15 0.6962 -0.3625 -1.8383 C.3 1 UNK1 0.0994 21 Cl -0.6131 0.6573 -1.2077 Cl 1 UNK1 -0.1156 22 H 3.7072 -2.2501 -1.7053 H 1 UNK1 0.0278 23 H1 5.4113 -1.9245 -1.9135 H 1 UNK1 0.0278 24 H2 4.2842 -1.5302 -3.1892 H 1 UNK1 0.0278 25 H3 5.8273 0.5974 -2.6715 H 1 UNK1 0.0621 26 H4 5.6037 2.8538 -1.8319 H 1 UNK1 0.0618 27 H5 3.8727 3.3844 -0.2338 H 1 UNK1 0.0621 28 H6 1.4654 1.0029 1.1767 H 1 UNK1 0.0278 29 H7 1.4311 2.5958 0.4595 H 1 UNK1 0.0278 30 H8 2.5398 2.2490 1.7647 H 1 UNK1 0.0278 31 H9 3.7649 -2.4250 0.3480 H 1 UNK1 0.0524 32 H10 2.1737 -2.5921 1.1247 H 1 UNK1 0.0524 33 H11 5.8259 -0.5037 4.3292 H 1 UNK1 0.0659 34 H12 3.5672 0.0674 5.3148 H 1 UNK1 0.0694 35 H13 7.7940 -2.1771 1.6471 H 1 UNK1 0.0660 36 H14 7.0066 -2.5219 3.1683 H 1 UNK1 0.0660 37 H15 7.3894 -0.8726 2.7368 H 1 UNK1 0.0660 38 H16 0.3261 -0.9605 -2.6447 H 1 UNK1 0.0525 39 H17 1.4934 0.2575 -2.1918 H 1 UNK1 0.0525 @BOND 1 2 8 ar 2 2 3 ar 3 6 8 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 12 13 ar 8 13 14 ar 9 11 12 ar 10 11 15 ar 11 14 15 ar 12 1 2 1 13 6 7 1 14 8 9 1 15 9 18 am 16 18 20 1 17 20 21 1 18 18 19 2 19 9 10 1 20 10 11 1 21 12 16 1 22 16 17 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 14 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 20 38 1 40 20 39 1 @MOLECULE FDBD02424 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8193 1.6140 2.2133 C.3 1 UNK1 -0.0463 2 C1 0.9819 0.4000 1.8022 C.3 1 UNK1 0.0255 3 C2 0.4920 0.5470 0.3569 C.3 1 UNK1 -0.0463 4 N 1.6793 -0.8867 2.0385 N.am 1 UNK1 -0.2677 5 C3 1.2221 -1.6534 3.1457 C.ar 1 UNK1 0.0397 6 C4 1.5625 -1.2115 4.4319 C.ar 1 UNK1 -0.0400 7 C5 1.1764 -1.9389 5.5517 C.ar 1 UNK1 -0.0597 8 C6 0.4492 -3.1143 5.3948 C.ar 1 UNK1 -0.0585 9 C7 0.0933 -3.5761 4.1170 C.ar 1 UNK1 -0.0458 10 C8 -0.7015 -4.8509 4.0080 C.3 1 UNK1 -0.0394 11 C9 0.4637 -2.8306 2.9711 C.ar 1 UNK1 -0.0261 12 C10 0.0458 -3.3128 1.6044 C.3 1 UNK1 -0.0377 13 C11 2.8466 -1.2296 1.3337 C.2 1 UNK1 0.2347 14 O 3.2875 -0.5132 0.4323 O.2 1 UNK1 -0.2740 15 C12 3.5240 -2.5388 1.7312 C.3 1 UNK1 0.0994 16 Cl 5.1306 -2.6992 0.9791 Cl 1 UNK1 -0.1156 17 H 2.1513 1.4928 3.2232 H 1 UNK1 0.0248 18 H1 1.2242 2.5000 2.1374 H 1 UNK1 0.0248 19 H2 2.6676 1.6977 1.5666 H 1 UNK1 0.0248 20 H3 0.1211 0.3742 2.4372 H 1 UNK1 0.0499 21 H4 1.3333 0.5758 -0.3037 H 1 UNK1 0.0248 22 H5 -0.0682 1.4535 0.2606 H 1 UNK1 0.0248 23 H6 -0.1310 -0.2857 0.1050 H 1 UNK1 0.0248 24 H7 2.1034 -0.3403 4.5481 H 1 UNK1 0.0636 25 H8 1.4284 -1.6081 6.4962 H 1 UNK1 0.0618 26 H9 0.1675 -3.6540 6.2281 H 1 UNK1 0.0620 27 H10 -0.8911 -5.0659 2.9771 H 1 UNK1 0.0278 28 H11 -1.6311 -4.7370 4.5255 H 1 UNK1 0.0278 29 H12 -0.1469 -5.6554 4.4440 H 1 UNK1 0.0278 30 H13 0.4082 -2.6343 0.8606 H 1 UNK1 0.0278 31 H14 -1.0220 -3.3602 1.5540 H 1 UNK1 0.0278 32 H15 0.4547 -4.2859 1.4291 H 1 UNK1 0.0278 33 H16 2.9101 -3.3569 1.4171 H 1 UNK1 0.0525 34 H17 3.6496 -2.5419 2.7938 H 1 UNK1 0.0525 @BOND 1 5 11 ar 2 5 6 ar 3 9 11 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 4 1 9 4 13 am 10 13 15 1 11 15 16 1 12 13 14 2 13 4 5 1 14 9 10 1 15 11 12 1 16 2 3 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 10 27 1 28 10 28 1 29 10 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD02425 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5422 -1.5826 0.8514 C.3 1 UNK1 -0.0559 2 C1 3.0144 -1.4586 0.5008 C.3 1 UNK1 -0.0045 3 S 3.1980 -1.1154 -1.2787 S.3 1 UNK1 -0.1255 4 C2 4.9737 -1.0724 -1.3729 C.ar 1 UNK1 0.0085 5 C3 5.6510 0.1421 -1.2973 C.ar 1 UNK1 -0.0465 6 C4 7.0418 0.1745 -1.4106 C.ar 1 UNK1 -0.0378 7 C5 7.7684 -1.0058 -1.6204 C.ar 1 UNK1 0.0594 8 C6 7.1088 -2.2392 -1.6696 C.ar 1 UNK1 0.0781 9 C7 5.7008 -2.2516 -1.5560 C.ar 1 UNK1 -0.0348 10 C8 7.7991 -3.5604 -1.8801 C.3 1 UNK1 0.4192 11 F 7.4680 -4.4774 -0.9255 F 1 UNK1 -0.1658 12 F1 7.4340 -4.1327 -3.0658 F 1 UNK1 -0.1658 13 F2 9.1603 -3.5311 -1.9035 F 1 UNK1 -0.1658 14 N 9.1963 -0.8977 -1.7048 N.pl3 1 UNK1 -0.2203 15 S1 10.0034 -0.9715 -0.2025 S.O2 1 UNK1 0.0403 16 O 10.2537 0.4014 0.1762 O.2 1 UNK1 -0.1555 17 O1 9.3085 -1.8937 0.6689 O.2 1 UNK1 -0.1555 18 C9 11.5432 -1.7123 -0.6977 C.3 1 UNK1 0.0736 19 H 1.4404 -1.7841 1.8973 H 1 UNK1 0.0238 20 H1 1.1081 -2.3834 0.2900 H 1 UNK1 0.0238 21 H2 1.0407 -0.6677 0.6139 H 1 UNK1 0.0238 22 H3 3.5147 -2.3738 0.7396 H 1 UNK1 0.0377 23 H4 3.4448 -0.6555 1.0618 H 1 UNK1 0.0377 24 H5 5.1244 1.0185 -1.1574 H 1 UNK1 0.0629 25 H6 7.5397 1.0756 -1.3393 H 1 UNK1 0.0637 26 H7 5.1981 -3.1513 -1.6094 H 1 UNK1 0.0635 27 H8 9.6722 -0.7897 -2.5598 H 1 UNK1 0.1733 28 H9 11.3744 -2.7301 -0.9814 H 1 UNK1 0.0482 29 H10 12.2337 -1.6795 0.1190 H 1 UNK1 0.0482 30 H11 11.9476 -1.1729 -1.5286 H 1 UNK1 0.0482 @BOND 1 5 6 ar 2 6 7 ar 3 4 5 ar 4 4 9 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 7 14 1 11 14 15 1 12 15 18 1 13 15 17 2 14 15 16 2 15 8 10 1 16 10 13 1 17 10 12 1 18 10 11 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 5 24 1 25 6 25 1 26 9 26 1 27 14 27 1 28 18 28 1 29 18 29 1 30 18 30 1 @MOLECULE FDBD02426 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.4568 -14.9181 3.0209 C.3 1 UNK1 -0.0304 2 C1 19.8084 -13.4663 3.2808 C.3 1 UNK1 0.0943 3 O 18.6025 -12.6969 3.1881 O.3 1 UNK1 -0.4262 4 C2 18.7303 -11.3629 3.3972 C.ar 1 UNK1 0.5168 5 N 19.8456 -10.7336 3.6233 N.ar 1 UNK1 -0.1187 6 C3 19.7345 -9.3697 3.8102 C.ar 1 UNK1 0.2300 7 C4 18.5872 -8.6688 3.7916 C.ar 1 UNK1 0.0863 8 C5 17.3822 -9.3637 3.5570 C.ar 1 UNK1 0.3268 9 N1 16.1217 -9.0086 3.4880 N.ar 1 UNK1 -0.2631 10 C6 15.4725 -10.2083 3.1996 C.ar 1 UNK1 0.3379 11 N2 16.2919 -11.2788 3.1106 N.ar 1 UNK1 0.0546 12 N3 17.4939 -10.7144 3.3497 N.ar 1 UNK1 0.0289 13 S 13.7095 -10.2716 2.9909 S.O2 1 UNK1 0.1118 14 O1 13.4441 -9.2823 1.9658 O.2 1 UNK1 -0.1468 15 O2 13.3685 -11.6673 2.8009 O.2 1 UNK1 -0.1468 16 N4 12.9732 -9.6915 4.4290 N.pl3 1 UNK1 -0.2113 17 C7 12.2301 -10.6965 5.1676 C.ar 1 UNK1 0.0752 18 C8 10.8435 -10.8627 4.9635 C.ar 1 UNK1 0.0211 19 C9 10.1601 -11.9182 5.5903 C.ar 1 UNK1 -0.0510 20 C10 10.8436 -12.8095 6.4162 C.ar 1 UNK1 -0.0597 21 C11 12.2108 -12.6481 6.6294 C.ar 1 UNK1 -0.0415 22 C12 12.9024 -11.6032 6.0076 C.ar 1 UNK1 0.0639 23 Cl 14.5904 -11.4472 6.3527 Cl 1 UNK1 -0.0816 24 C13 10.0992 -9.8956 4.1227 C.2 1 UNK1 0.0735 25 O3 10.5460 -8.8347 3.7198 O.co2 1 UNK1 -0.5446 26 O4 8.8472 -10.2841 3.8331 O.co2 1 UNK1 -0.5446 27 F 20.8829 -8.6934 4.0280 F 1 UNK1 -0.1833 28 H 20.3417 -15.5162 3.0843 H 1 UNK1 0.0262 29 H1 19.0316 -15.0127 2.0436 H 1 UNK1 0.0262 30 H2 18.7489 -15.2499 3.7514 H 1 UNK1 0.0262 31 H3 20.5132 -13.1267 2.5508 H 1 UNK1 0.0696 32 H4 20.2463 -13.3570 4.2510 H 1 UNK1 0.0696 33 H5 18.5881 -7.6483 3.9451 H 1 UNK1 0.0747 34 H6 15.7297 -8.1138 3.6100 H 1 UNK1 0.1745 35 H7 13.0485 -8.7564 4.7276 H 1 UNK1 0.1739 36 H8 9.1460 -12.0344 5.4384 H 1 UNK1 0.0625 37 H9 10.3379 -13.5871 6.8686 H 1 UNK1 0.0618 38 H10 12.7153 -13.3019 7.2484 H 1 UNK1 0.0633 @BOND 1 5 6 ar 2 4 5 ar 3 6 7 ar 4 7 8 ar 5 8 9 ar 6 8 12 ar 7 9 10 ar 8 10 11 ar 9 11 12 ar 10 4 12 ar 11 17 18 ar 12 18 19 ar 13 17 22 ar 14 21 22 ar 15 20 21 ar 16 19 20 ar 17 1 2 1 18 2 3 1 19 3 4 1 20 6 27 1 21 10 13 1 22 13 16 1 23 16 17 1 24 18 24 1 25 24 26 ar 26 24 25 ar 27 22 23 1 28 13 15 2 29 13 14 2 30 1 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 2 32 1 35 7 33 1 36 9 34 1 37 16 35 1 38 19 36 1 39 20 37 1 40 21 38 1 @MOLECULE FDBD02427 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.6088 -13.3391 -1.1638 C.3 1 UNK1 -0.0304 2 C1 19.3395 -12.0242 -0.9755 C.3 1 UNK1 0.0943 3 O 18.3855 -11.0275 -0.5814 O.3 1 UNK1 -0.4262 4 C2 18.8931 -9.7842 -0.3801 C.ar 1 UNK1 0.5168 5 N 20.1415 -9.4467 -0.5105 N.ar 1 UNK1 -0.1187 6 C3 20.4343 -8.1216 -0.2552 C.ar 1 UNK1 0.2300 7 C4 19.5463 -7.1820 0.1121 C.ar 1 UNK1 0.0863 8 C5 18.1937 -7.5579 0.2536 C.ar 1 UNK1 0.3268 9 N1 17.1000 -6.9176 0.5898 N.ar 1 UNK1 -0.2631 10 C6 16.1277 -7.9038 0.5178 C.ar 1 UNK1 0.3379 11 N2 16.5802 -9.1270 0.1538 N.ar 1 UNK1 0.0546 12 N3 17.9006 -8.8738 -0.0048 N.ar 1 UNK1 0.0289 13 S 14.4126 -7.6098 0.8807 S.O2 1 UNK1 0.1118 14 O1 14.4129 -7.1358 2.2494 O.2 1 UNK1 -0.1468 15 O2 13.9554 -6.8121 -0.2364 O.2 1 UNK1 -0.1468 16 N4 13.6524 -9.1518 0.7956 N.pl3 1 UNK1 -0.2105 17 C7 12.9273 -9.5165 1.9931 C.ar 1 UNK1 0.0847 18 C8 13.5350 -10.3255 2.9676 C.ar 1 UNK1 0.0647 19 C9 12.8693 -10.6342 4.1574 C.ar 1 UNK1 -0.0415 20 C10 11.5921 -10.1281 4.3932 C.ar 1 UNK1 -0.0589 21 C11 10.9826 -9.3105 3.4416 C.ar 1 UNK1 -0.0415 22 C12 11.6478 -8.9981 2.2509 C.ar 1 UNK1 0.0647 23 Cl 10.8228 -7.9961 1.1095 Cl 1 UNK1 -0.0815 24 Cl1 15.1172 -10.9796 2.7271 Cl 1 UNK1 -0.0815 25 F 21.7258 -7.7516 -0.3897 F 1 UNK1 -0.1833 26 H 19.3059 -14.0955 -1.4584 H 1 UNK1 0.0262 27 H1 17.8625 -13.2270 -1.9223 H 1 UNK1 0.0262 28 H2 18.1423 -13.6229 -0.2436 H 1 UNK1 0.0262 29 H3 19.8054 -11.7350 -1.8943 H 1 UNK1 0.0696 30 H4 20.0942 -12.1277 -0.2241 H 1 UNK1 0.0696 31 H5 19.8462 -6.2100 0.2863 H 1 UNK1 0.0747 32 H6 16.9949 -5.9695 0.8335 H 1 UNK1 0.1745 33 H7 13.7062 -9.7334 0.0031 H 1 UNK1 0.1739 34 H8 13.3235 -11.2369 4.8613 H 1 UNK1 0.0633 35 H9 11.0985 -10.3578 5.2699 H 1 UNK1 0.0618 36 H10 10.0375 -8.9346 3.6164 H 1 UNK1 0.0633 @BOND 1 5 6 ar 2 4 5 ar 3 6 7 ar 4 7 8 ar 5 8 9 ar 6 8 12 ar 7 9 10 ar 8 10 11 ar 9 11 12 ar 10 4 12 ar 11 17 18 ar 12 18 19 ar 13 17 22 ar 14 21 22 ar 15 20 21 ar 16 19 20 ar 17 1 2 1 18 2 3 1 19 3 4 1 20 6 25 1 21 10 13 1 22 13 16 1 23 16 17 1 24 18 24 1 25 22 23 1 26 13 15 2 27 13 14 2 28 1 26 1 29 1 27 1 30 1 28 1 31 2 29 1 32 2 30 1 33 7 31 1 34 9 32 1 35 16 33 1 36 19 34 1 37 20 35 1 38 21 36 1 @MOLECULE FDBD02428 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6769 -19.9780 1.3689 C.3 1 UNK1 0.0863 2 O -4.8867 -18.7888 1.4490 O.3 1 UNK1 -0.4293 3 C1 -4.0662 -18.5625 0.3923 C.ar 1 UNK1 0.5142 4 N -3.9323 -19.3393 -0.6446 N.ar 1 UNK1 -0.1532 5 C2 -3.0307 -18.9039 -1.6043 C.ar 1 UNK1 0.0810 6 C3 -2.3193 -17.7651 -1.5399 C.ar 1 UNK1 0.2342 7 C4 -2.4751 -16.9196 -0.4218 C.ar 1 UNK1 0.3593 8 N1 -1.9702 -15.7647 -0.0522 N.ar 1 UNK1 -0.2608 9 C5 -2.5870 -15.5256 1.1679 C.ar 1 UNK1 0.3380 10 N2 -3.4257 -16.5044 1.5791 N.ar 1 UNK1 0.0547 11 N3 -3.3562 -17.3635 0.5324 N.ar 1 UNK1 0.0318 12 S -2.2556 -14.0758 2.1349 S.O2 1 UNK1 0.1119 13 O1 -0.9094 -14.2827 2.6311 O.2 1 UNK1 -0.1468 14 O2 -2.6027 -12.9651 1.2767 O.2 1 UNK1 -0.1468 15 N4 -3.3091 -14.1085 3.4881 N.pl3 1 UNK1 -0.2078 16 C6 -3.0894 -13.0041 4.3890 C.ar 1 UNK1 0.1183 17 C7 -3.5985 -11.7335 4.1184 C.ar 1 UNK1 0.1484 18 C8 -3.3101 -10.6538 4.9523 C.ar 1 UNK1 -0.0244 19 C9 -2.4925 -10.8355 6.0694 C.ar 1 UNK1 -0.0562 20 C10 -1.9702 -12.0994 6.3480 C.ar 1 UNK1 -0.0244 21 C11 -2.2678 -13.1693 5.5058 C.ar 1 UNK1 0.1484 22 F -1.7630 -14.3808 5.7848 F 1 UNK1 -0.2034 23 F1 -4.4007 -11.5336 3.0630 F 1 UNK1 -0.2034 24 F2 -1.4621 -17.4214 -2.5192 F 1 UNK1 -0.1951 25 H -6.2845 -20.0622 2.2456 H 1 UNK1 0.0662 26 H1 -5.0333 -20.8298 1.2978 H 1 UNK1 0.0662 27 H2 -6.3042 -19.9318 0.5033 H 1 UNK1 0.0662 28 H3 -2.8951 -19.5020 -2.4343 H 1 UNK1 0.0865 29 H4 -1.3135 -15.2046 -0.5258 H 1 UNK1 0.1746 30 H5 -3.9894 -14.8051 3.6338 H 1 UNK1 0.1740 31 H6 -3.7005 -9.7215 4.7440 H 1 UNK1 0.0647 32 H7 -2.2751 -10.0378 6.6871 H 1 UNK1 0.0619 33 H8 -1.3669 -12.2410 7.1732 H 1 UNK1 0.0647 @BOND 1 4 5 ar 2 3 4 ar 3 5 6 ar 4 6 7 ar 5 7 8 ar 6 7 11 ar 7 8 9 ar 8 9 10 ar 9 10 11 ar 10 3 11 ar 11 16 17 ar 12 17 18 ar 13 16 21 ar 14 20 21 ar 15 19 20 ar 16 18 19 ar 17 1 2 1 18 2 3 1 19 6 24 1 20 9 12 1 21 12 15 1 22 15 16 1 23 17 23 1 24 21 22 1 25 12 14 2 26 12 13 2 27 1 25 1 28 1 26 1 29 1 27 1 30 5 28 1 31 8 29 1 32 15 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @MOLECULE FDBD02429 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 24.5104 3.0919 -0.4734 C.3 1 UNK1 -0.0219 2 C1 23.5762 1.9402 -0.1959 C.ar 1 UNK1 0.0521 3 C2 24.2028 0.6014 0.0613 C.ar 1 UNK1 0.0261 4 C3 23.3480 -0.3963 0.3235 C.ar 1 UNK1 0.2099 5 N 21.9820 -0.1533 0.3375 N.ar 1 UNK1 -0.0127 6 C4 21.4738 1.1222 0.0674 C.ar 1 UNK1 0.4203 7 N1 22.2961 2.1789 -0.2004 N.ar 1 UNK1 -0.1720 8 N2 20.1617 1.0850 0.1199 N.ar 1 UNK1 -0.2458 9 C5 19.8924 -0.2250 0.4639 C.ar 1 UNK1 0.3390 10 N3 20.9753 -1.0151 0.5836 N.ar 1 UNK1 0.0515 11 S 18.2242 -0.7832 0.6609 S.O2 1 UNK1 0.1119 12 O 17.9935 -1.6389 -0.4868 O.2 1 UNK1 -0.1468 13 O1 18.1461 -1.2771 2.0186 O.2 1 UNK1 -0.1468 14 N4 17.2074 0.5857 0.4892 N.pl3 1 UNK1 -0.2078 15 C6 15.8082 0.2615 0.5963 C.ar 1 UNK1 0.1183 16 C7 15.1978 0.0931 1.8395 C.ar 1 UNK1 0.1484 17 C8 13.8616 -0.2940 1.9344 C.ar 1 UNK1 -0.0244 18 C9 13.1213 -0.5317 0.7746 C.ar 1 UNK1 -0.0562 19 C10 13.7228 -0.3777 -0.4753 C.ar 1 UNK1 -0.0244 20 C11 15.0584 0.0122 -0.5546 C.ar 1 UNK1 0.1484 21 F 15.6241 0.1621 -1.7619 F 1 UNK1 -0.2034 22 F1 15.8794 0.3311 2.9692 F 1 UNK1 -0.2034 23 H 25.5226 2.7469 -0.4368 H 1 UNK1 0.0293 24 H1 24.3663 3.8537 0.2640 H 1 UNK1 0.0293 25 H2 24.3049 3.4919 -1.4443 H 1 UNK1 0.0293 26 H3 25.2246 0.4585 0.0378 H 1 UNK1 0.0696 27 H4 23.7054 -1.3453 0.5150 H 1 UNK1 0.1407 28 H5 19.5234 1.8159 -0.0462 H 1 UNK1 0.1762 29 H6 17.5443 1.4976 0.3337 H 1 UNK1 0.1740 30 H7 13.4203 -0.4047 2.8607 H 1 UNK1 0.0647 31 H8 12.1327 -0.8203 0.8414 H 1 UNK1 0.0619 32 H9 13.1813 -0.5517 -1.3364 H 1 UNK1 0.0647 @BOND 1 2 3 ar 2 2 7 ar 3 3 4 ar 4 4 5 ar 5 5 10 ar 6 5 6 ar 7 9 10 ar 8 8 9 ar 9 6 8 ar 10 6 7 ar 11 15 16 ar 12 16 17 ar 13 15 20 ar 14 19 20 ar 15 18 19 ar 16 17 18 ar 17 1 2 1 18 9 11 1 19 11 14 1 20 14 15 1 21 16 22 1 22 20 21 1 23 11 13 2 24 11 12 2 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 4 27 1 30 8 28 1 31 14 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE FDBD02430 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5222 0.2924 -1.5213 C.3 1 UNK1 -0.0383 2 C1 2.8506 -0.3897 -1.7106 C.ar 1 UNK1 -0.0302 3 C2 3.5626 -0.1713 -2.9002 C.ar 1 UNK1 -0.0560 4 C3 4.7994 -0.7795 -3.1115 C.ar 1 UNK1 -0.0412 5 C4 5.3412 -1.6148 -2.1357 C.ar 1 UNK1 0.0647 6 C5 4.6600 -1.8441 -0.9299 C.ar 1 UNK1 0.0849 7 C6 3.4056 -1.2337 -0.7263 C.ar 1 UNK1 0.0676 8 Cl 2.5534 -1.4816 0.7663 Cl 1 UNK1 -0.0813 9 N 5.2039 -2.7781 0.0360 N.pl3 1 UNK1 -0.2105 10 S 4.5319 -4.3617 -0.0738 S.O2 1 UNK1 0.1119 11 O 3.9848 -4.7119 1.2198 O.2 1 UNK1 -0.1468 12 O1 3.7897 -4.4921 -1.3116 O.2 1 UNK1 -0.1468 13 C7 5.9172 -5.4534 -0.2676 C.ar 1 UNK1 0.3391 14 N1 7.2009 -4.9474 -0.2450 N.ar 1 UNK1 -0.2456 15 C8 7.9491 -6.0119 -0.4287 C.ar 1 UNK1 0.4264 16 N2 9.3090 -6.0893 -0.5078 N.ar 1 UNK1 -0.1310 17 C9 9.7784 -7.2790 -0.6844 C.ar 1 UNK1 0.2313 18 C10 9.0235 -8.5469 -0.8056 C.ar 1 UNK1 0.1143 19 C11 7.6822 -8.4343 -0.7360 C.ar 1 UNK1 0.4105 20 N3 7.1306 -7.1494 -0.5464 N.ar 1 UNK1 0.0296 21 N4 5.8293 -6.7797 -0.4503 N.ar 1 UNK1 0.0547 22 O2 6.7876 -9.4844 -0.8354 O.3 1 UNK1 -0.4446 23 C12 7.3020 -10.7942 -1.0381 C.3 1 UNK1 0.0846 24 O3 11.0989 -7.5603 -0.7974 O.3 1 UNK1 -0.4793 25 C13 11.9906 -6.4402 -0.7455 C.3 1 UNK1 0.0804 26 Cl1 6.8780 -2.3409 -2.4488 Cl 1 UNK1 -0.0815 27 H 1.1148 0.0220 -0.5696 H 1 UNK1 0.0278 28 H1 0.8508 -0.0130 -2.2965 H 1 UNK1 0.0278 29 H2 1.6567 1.3531 -1.5633 H 1 UNK1 0.0278 30 H3 3.1666 0.4460 -3.6262 H 1 UNK1 0.0621 31 H4 5.3137 -0.6113 -3.9903 H 1 UNK1 0.0633 32 H5 5.8933 -2.5309 0.6939 H 1 UNK1 0.1739 33 H6 7.4872 -4.0136 -0.1211 H 1 UNK1 0.1762 34 H7 9.4932 -9.4567 -0.9348 H 1 UNK1 0.0774 35 H8 6.4918 -11.4909 -1.0936 H 1 UNK1 0.0662 36 H9 7.9424 -11.0561 -0.2219 H 1 UNK1 0.0662 37 H10 7.8589 -10.8213 -1.9513 H 1 UNK1 0.0662 38 H11 12.9995 -6.7826 -0.8443 H 1 UNK1 0.0660 39 H12 11.8753 -5.9356 0.1910 H 1 UNK1 0.0660 40 H13 11.7630 -5.7658 -1.5444 H 1 UNK1 0.0660 @BOND 1 17 18 ar 2 16 17 ar 3 18 19 ar 4 19 20 ar 5 20 21 ar 6 15 20 ar 7 13 21 ar 8 13 14 ar 9 14 15 ar 10 15 16 ar 11 2 7 ar 12 2 3 ar 13 6 7 ar 14 5 6 ar 15 4 5 ar 16 3 4 ar 17 1 2 1 18 5 26 1 19 6 9 1 20 9 10 1 21 10 13 1 22 17 24 1 23 24 25 1 24 19 22 1 25 22 23 1 26 10 12 2 27 10 11 2 28 7 8 1 29 1 27 1 30 1 28 1 31 1 29 1 32 3 30 1 33 4 31 1 34 9 32 1 35 14 33 1 36 18 34 1 37 23 35 1 38 23 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 @MOLECULE FDBD02431 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5147 8.9365 -2.0223 C.3 1 UNK1 -0.0379 2 C1 9.7427 7.5054 -1.6213 C.ar 1 UNK1 -0.0263 3 C2 8.6314 6.7175 -1.2783 C.ar 1 UNK1 -0.0318 4 C3 8.8056 5.3861 -0.8841 C.ar 1 UNK1 0.0939 5 C4 10.0822 4.8306 -0.7908 C.ar 1 UNK1 -0.0347 6 C5 11.1914 5.6104 -1.1182 C.ar 1 UNK1 -0.0373 7 C6 11.0258 6.9409 -1.5191 C.ar 1 UNK1 0.0510 8 N 12.1931 7.6809 -1.8702 N.pl3 1 UNK1 -0.2126 9 S 12.7262 7.5696 -3.4921 S.O2 1 UNK1 0.1411 10 O 11.5765 7.2665 -4.3243 O.2 1 UNK1 -0.1466 11 O1 13.4297 8.8277 -3.6912 O.2 1 UNK1 -0.1466 12 C7 13.9489 6.1559 -3.4840 C.3 1 UNK1 0.5384 13 F 13.4476 5.0383 -4.0841 F 1 UNK1 -0.1491 14 F1 15.1033 6.4686 -4.1378 F 1 UNK1 -0.1491 15 F2 14.3057 5.7875 -2.2187 F 1 UNK1 -0.1491 16 S1 7.3855 4.4031 -0.4556 S.O2 1 UNK1 0.0251 17 O2 7.8380 3.3676 0.4567 O.2 1 UNK1 -0.1643 18 O3 6.3293 5.3175 -0.0567 O.2 1 UNK1 -0.1643 19 C8 6.8750 3.6119 -1.9613 C.ar 1 UNK1 0.0936 20 C9 7.3751 2.3460 -2.2805 C.ar 1 UNK1 -0.0365 21 C10 6.9756 1.7324 -3.4674 C.ar 1 UNK1 -0.0599 22 C11 6.0774 2.3768 -4.3198 C.ar 1 UNK1 -0.0616 23 C12 5.5680 3.6334 -3.9868 C.ar 1 UNK1 -0.0599 24 C13 5.9609 4.2551 -2.8024 C.ar 1 UNK1 -0.0365 25 H 8.4645 9.1412 -2.0319 H 1 UNK1 0.0278 26 H1 9.9193 9.1021 -2.9989 H 1 UNK1 0.0278 27 H2 9.9980 9.5846 -1.3214 H 1 UNK1 0.0278 28 H3 7.6828 7.1221 -1.3172 H 1 UNK1 0.0640 29 H4 10.2044 3.8532 -0.4828 H 1 UNK1 0.0637 30 H5 12.1386 5.2043 -1.0645 H 1 UNK1 0.0637 31 H6 12.6711 8.2314 -1.2086 H 1 UNK1 0.1736 32 H7 8.0335 1.8702 -1.6440 H 1 UNK1 0.0637 33 H8 7.3443 0.8011 -3.7158 H 1 UNK1 0.0618 34 H9 5.7886 1.9223 -5.2002 H 1 UNK1 0.0618 35 H10 4.8999 4.1025 -4.6181 H 1 UNK1 0.0618 36 H11 5.5812 5.1806 -2.5487 H 1 UNK1 0.0637 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 19 20 ar 8 20 21 ar 9 19 24 ar 10 23 24 ar 11 22 23 ar 12 21 22 ar 13 1 2 1 14 4 16 1 15 16 19 1 16 16 18 2 17 16 17 2 18 7 8 1 19 8 9 1 20 9 12 1 21 12 15 1 22 12 14 1 23 12 13 1 24 9 11 2 25 9 10 2 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 5 29 1 31 6 30 1 32 8 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 37 24 36 1 @MOLECULE FDBD02432 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2156 1.5202 -0.6823 C.3 1 UNK1 0.0071 2 C1 -1.5449 0.6398 -1.8900 C.3 1 UNK1 0.1188 3 C2 -1.2581 -0.7727 -1.3960 C.3 1 UNK1 0.0481 4 N -0.1206 -0.5722 -0.5197 N.am 1 UNK1 -0.2705 5 C3 -0.1839 0.7229 0.1067 C.3 1 UNK1 0.1074 6 C4 1.2489 1.2071 -0.0068 C.2 1 UNK1 0.2481 7 O 1.6038 2.3225 0.3516 O.2 1 UNK1 -0.2727 8 N1 2.0079 0.1919 -0.5400 N.am 1 UNK1 -0.1897 9 C5 3.3965 0.2630 -0.8362 C.ar 1 UNK1 0.0824 10 C6 4.0441 1.4941 -1.0287 C.ar 1 UNK1 -0.0132 11 C7 5.4103 1.5474 -1.3342 C.ar 1 UNK1 0.0679 12 C8 6.1502 0.3640 -1.4507 C.ar 1 UNK1 0.0661 13 C9 5.5339 -0.8629 -1.2370 C.ar 1 UNK1 -0.0044 14 C10 4.1740 -0.9037 -0.9321 C.ar 1 UNK1 0.1467 15 F 3.6480 -2.1005 -0.6338 F 1 UNK1 -0.2035 16 Cl 7.8354 0.3969 -1.8209 Cl 1 UNK1 -0.0815 17 N2 5.9886 2.8268 -1.6400 N.pl3 1 UNK1 -0.2181 18 S 5.8412 3.3245 -3.2658 S.O2 1 UNK1 0.0570 19 O1 7.1870 3.6268 -3.7074 O.2 1 UNK1 -0.1540 20 O2 5.0205 2.3698 -3.9820 O.2 1 UNK1 -0.1540 21 C11 4.9116 4.8532 -3.1244 C.3 1 UNK1 0.1585 22 Cl1 5.7084 5.9713 -2.0061 Cl 1 UNK1 -0.0989 23 C12 1.1749 -0.8080 -1.0079 C.2 1 UNK1 0.3164 24 O3 1.4190 -1.6365 -1.8739 O.2 1 UNK1 -0.2516 25 F1 -2.8440 0.7875 -2.2311 F 1 UNK1 -0.2438 26 H -2.0908 1.6936 -0.0917 H 1 UNK1 0.0316 27 H1 -0.8493 2.4832 -0.9708 H 1 UNK1 0.0316 28 H2 -0.9785 0.8859 -2.7638 H 1 UNK1 0.0668 29 H3 -1.0108 -1.4239 -2.2082 H 1 UNK1 0.0493 30 H4 -2.0937 -1.2340 -0.9124 H 1 UNK1 0.0493 31 H5 -0.4941 0.7796 1.1292 H 1 UNK1 0.0598 32 H6 3.5066 2.3710 -0.9440 H 1 UNK1 0.0657 33 H7 6.0784 -1.7370 -1.3034 H 1 UNK1 0.0662 34 H8 6.4384 3.3777 -0.9593 H 1 UNK1 0.1734 35 H9 3.9292 4.6343 -2.7613 H 1 UNK1 0.0688 36 H10 4.8577 5.3128 -4.0892 H 1 UNK1 0.0688 @BOND 1 2 3 1 2 1 2 1 3 3 4 1 4 4 23 am 5 4 5 1 6 8 23 am 7 6 8 am 8 5 6 1 9 1 5 1 10 9 10 ar 11 10 11 ar 12 9 14 ar 13 13 14 ar 14 12 13 ar 15 11 12 ar 16 11 17 1 17 17 18 1 18 18 21 1 19 21 22 1 20 18 20 2 21 18 19 2 22 12 16 1 23 14 15 1 24 2 25 1 25 6 7 2 26 8 9 1 27 23 24 2 28 1 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 10 32 1 35 13 33 1 36 17 34 1 37 21 35 1 38 21 36 1 @MOLECULE FDBD02433 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4319 2.3052 2.6933 C.3 1 UNK1 0.0369 2 O 4.7433 1.8340 1.3847 O.3 1 UNK1 -0.3783 3 C1 5.9925 1.1634 1.3295 C.3 1 UNK1 0.0741 4 C2 5.9349 -0.2909 1.7579 C.ar 1 UNK1 0.0008 5 C3 7.0284 -0.7448 2.5231 C.ar 1 UNK1 -0.0546 6 C4 7.1482 -2.0778 2.8790 C.ar 1 UNK1 -0.0610 7 C5 6.1836 -2.9809 2.4566 C.ar 1 UNK1 -0.0539 8 C6 5.0653 -2.5799 1.6806 C.ar 1 UNK1 0.0109 9 C7 4.9336 -1.2136 1.3436 C.ar 1 UNK1 0.0593 10 N 3.8161 -0.7309 0.5639 N.pl3 1 UNK1 -0.2149 11 S 2.3800 -0.2827 1.3818 S.O2 1 UNK1 0.1053 12 O1 2.5697 -0.3866 2.8139 O.2 1 UNK1 -0.1496 13 O2 2.0259 1.0001 0.7901 O.2 1 UNK1 -0.1496 14 C8 1.1192 -1.4638 0.7968 C.3 1 UNK1 0.3699 15 F 1.2409 -2.7299 1.2855 F 1 UNK1 -0.1818 16 F1 -0.1475 -1.0660 1.1323 F 1 UNK1 -0.1818 17 C9 4.1363 -3.7168 1.2690 C.3 1 UNK1 0.1413 18 C10 3.3010 -4.3204 2.4097 C.ar 1 UNK1 0.1694 19 N1 3.0958 -3.6034 3.5274 N.ar 1 UNK1 -0.1947 20 C11 2.3444 -4.1453 4.4987 C.ar 1 UNK1 0.2213 21 C12 1.7931 -5.3966 4.3813 C.ar 1 UNK1 0.0615 22 C13 2.0376 -6.0464 3.1964 C.ar 1 UNK1 0.2213 23 N2 2.7716 -5.5413 2.1912 N.ar 1 UNK1 -0.1947 24 O3 1.5004 -7.3157 3.0901 O.3 1 UNK1 -0.4795 25 C14 1.5503 -7.8416 1.7693 C.3 1 UNK1 0.0804 26 O4 2.2114 -3.3224 5.5774 O.3 1 UNK1 -0.4795 27 C15 1.4748 -3.8132 6.6858 C.3 1 UNK1 0.0804 28 O5 3.3354 -3.4368 0.1092 O.3 1 UNK1 -0.3793 29 H 3.4837 2.8007 2.6777 H 1 UNK1 0.0524 30 H1 5.1876 2.9912 3.0146 H 1 UNK1 0.0524 31 H2 4.3907 1.4774 3.3700 H 1 UNK1 0.0524 32 H3 6.6776 1.6760 1.9720 H 1 UNK1 0.0610 33 H4 6.3015 1.1711 0.3051 H 1 UNK1 0.0610 34 H5 7.7517 -0.0726 2.8231 H 1 UNK1 0.0622 35 H6 7.9457 -2.3956 3.4517 H 1 UNK1 0.0618 36 H7 6.2824 -3.9752 2.7147 H 1 UNK1 0.0622 37 H8 3.8793 -0.6614 -0.4161 H 1 UNK1 0.1735 38 H9 1.2844 -1.4739 -0.2603 H 1 UNK1 0.1296 39 H10 4.8246 -4.4841 0.9821 H 1 UNK1 0.0727 40 H11 1.2309 -5.8219 5.1350 H 1 UNK1 0.0724 41 H12 1.1203 -8.8214 1.7590 H 1 UNK1 0.0660 42 H13 2.5686 -7.8956 1.4451 H 1 UNK1 0.0660 43 H14 0.9995 -7.2035 1.1103 H 1 UNK1 0.0660 44 H15 1.4502 -3.0699 7.4550 H 1 UNK1 0.0660 45 H16 1.9428 -4.6993 7.0609 H 1 UNK1 0.0660 46 H17 0.4757 -4.0407 6.3776 H 1 UNK1 0.0660 47 H18 2.6917 -2.7426 0.3207 H 1 UNK1 0.2108 @BOND 1 4 9 ar 2 4 5 ar 3 8 9 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 18 23 ar 8 18 19 ar 9 22 23 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 8 17 1 17 17 28 1 18 17 18 1 19 20 26 1 20 26 27 1 21 22 24 1 22 24 25 1 23 9 10 1 24 10 11 1 25 11 14 1 26 14 16 1 27 14 15 1 28 11 13 2 29 11 12 2 30 1 29 1 31 1 30 1 32 1 31 1 33 3 32 1 34 3 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 10 37 1 39 14 38 1 40 17 39 1 41 21 40 1 42 25 41 1 43 25 42 1 44 25 43 1 45 27 44 1 46 27 45 1 47 27 46 1 48 28 47 1 @MOLECULE FDBD02434 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0833 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4527 3 C1 0.6200 -0.6127 1.0318 C.2 1 UNK1 0.4194 4 O1 1.1289 0.0513 1.9131 O.2 1 UNK1 -0.2248 5 N 0.6741 -1.9583 1.0852 N.am 1 UNK1 -0.1508 6 S 1.4342 -2.7068 2.3518 S.O2 1 UNK1 0.0769 7 O2 1.2905 -4.1041 2.1369 O.2 1 UNK1 -0.1498 8 O3 2.6954 -2.0684 2.4969 O.2 1 UNK1 -0.1498 9 C2 0.5155 -2.3303 3.8075 C.ar 1 UNK1 0.1088 10 C3 0.8259 -1.2037 4.5469 C.ar 1 UNK1 -0.0333 11 C4 0.1079 -0.9056 5.6883 C.ar 1 UNK1 -0.0392 12 C5 -0.9271 -1.7390 6.0934 C.ar 1 UNK1 0.0247 13 C6 -1.2361 -2.8698 5.3483 C.ar 1 UNK1 -0.0392 14 C7 -0.5178 -3.1590 4.2048 C.ar 1 UNK1 -0.0333 15 N1 -1.6550 -1.4407 7.2476 N.pl3 1 UNK1 -0.3580 16 H 1.0050 1.8251 0.0023 H 1 UNK1 0.0661 17 H1 -0.5448 1.8089 -0.8731 H 1 UNK1 0.0661 18 H2 -0.5278 1.7993 0.9068 H 1 UNK1 0.0661 19 H3 0.2679 -2.4883 0.3816 H 1 UNK1 0.1800 20 H4 1.6308 -0.5564 4.2316 H 1 UNK1 0.0638 21 H5 0.3510 -0.0258 6.2656 H 1 UNK1 0.0636 22 H6 -2.0399 -3.5200 5.6607 H 1 UNK1 0.0636 23 H7 -0.7575 -4.0380 3.6250 H 1 UNK1 0.0638 24 H8 -1.4380 -0.6509 7.7673 H 1 UNK1 0.1423 25 H9 -2.3774 -2.0234 7.5294 H 1 UNK1 0.1423 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 19 1 10 6 7 2 11 6 8 2 12 6 9 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 10 20 1 17 11 12 ar 18 11 21 1 19 12 13 ar 20 12 15 1 21 13 14 ar 22 13 22 1 23 14 23 1 24 15 24 1 25 15 25 1 @MOLECULE FDBD02435 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0044 -2.3390 -1.5999 C.3 1 UNK1 0.0833 2 O 0.9584 -1.7950 -0.7524 O.3 1 UNK1 -0.4535 3 C1 -0.2280 -2.4317 -0.7608 C.2 1 UNK1 0.4043 4 O1 -0.3850 -3.4149 -1.4573 O.2 1 UNK1 -0.2261 5 N -1.2415 -1.9784 0.0033 N.am 1 UNK1 -0.2512 6 C2 -2.5025 -2.5798 -0.0782 C.ar 1 UNK1 0.0366 7 C3 -3.6506 -1.8083 0.0444 C.ar 1 UNK1 -0.0385 8 C4 -4.8936 -2.4048 -0.0365 C.ar 1 UNK1 -0.0333 9 C5 -4.9957 -3.7688 -0.2393 C.ar 1 UNK1 0.1088 10 C6 -3.8543 -4.5399 -0.3618 C.ar 1 UNK1 -0.0333 11 C7 -2.6084 -3.9485 -0.2876 C.ar 1 UNK1 -0.0385 12 S -6.5834 -4.5261 -0.3413 S.O2 1 UNK1 0.0769 13 O2 -6.3993 -5.8922 0.0041 O.2 1 UNK1 -0.1498 14 O3 -7.4831 -3.6657 0.3438 O.2 1 UNK1 -0.1498 15 N1 -7.0359 -4.5034 -1.9341 N.am 1 UNK1 -0.1508 16 C8 -6.3378 -5.2124 -2.8432 C.2 1 UNK1 0.4194 17 O4 -5.3763 -5.8683 -2.4941 O.2 1 UNK1 -0.2248 18 O5 -6.7057 -5.1939 -4.1382 O.3 1 UNK1 -0.4527 19 C9 -5.9079 -5.9810 -5.0614 C.3 1 UNK1 0.0833 20 H 2.9052 -1.7336 -1.4992 H 1 UNK1 0.0661 21 H1 2.2200 -3.3640 -1.2984 H 1 UNK1 0.0661 22 H2 1.6733 -2.3277 -2.6384 H 1 UNK1 0.0661 23 H3 -1.0968 -1.2352 0.6097 H 1 UNK1 0.1582 24 H4 -3.5716 -0.7429 0.2031 H 1 UNK1 0.0637 25 H5 -5.7869 -1.8053 0.0591 H 1 UNK1 0.0638 26 H6 -3.9373 -5.6050 -0.5198 H 1 UNK1 0.0638 27 H7 -1.7174 -4.5512 -0.3833 H 1 UNK1 0.0637 28 H8 -7.8034 -3.9798 -2.2128 H 1 UNK1 0.1800 29 H9 -6.3112 -5.8783 -6.0689 H 1 UNK1 0.0661 30 H10 -4.8774 -5.6264 -5.0447 H 1 UNK1 0.0661 31 H11 -5.9364 -7.0292 -4.7638 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 23 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 24 1 14 8 9 ar 15 8 25 1 16 9 10 ar 17 9 12 1 18 10 11 ar 19 10 26 1 20 11 27 1 21 12 13 2 22 12 14 2 23 12 15 1 24 15 16 am 25 15 28 1 26 16 17 2 27 16 18 1 28 18 19 1 29 19 29 1 30 19 30 1 31 19 31 1 @MOLECULE FDBD02436 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0849 4.6989 0.5262 C.3 1 UNK1 -0.0639 2 C1 4.8182 4.6177 2.0280 C.3 1 UNK1 -0.0401 3 C2 6.1090 4.2588 2.7563 C.3 1 UNK1 0.0121 4 N 5.9282 4.0616 4.2112 N.pl3 1 UNK1 -0.3264 5 C3 5.3735 2.7618 4.6673 C.3 1 UNK1 0.0121 6 C4 5.9628 1.5418 3.9534 C.3 1 UNK1 -0.0401 7 C5 5.5353 0.2426 4.6239 C.3 1 UNK1 -0.0639 8 C6 6.1903 5.0776 5.1413 C.ar 1 UNK1 0.0909 9 C7 7.3282 5.9304 5.0805 C.ar 1 UNK1 0.1512 10 C8 7.6212 6.9434 6.0231 C.ar 1 UNK1 -0.0031 11 C9 6.7957 7.1187 7.1208 C.ar 1 UNK1 0.1094 12 C10 5.6678 6.3235 7.2678 C.ar 1 UNK1 -0.0031 13 C11 5.3772 5.3488 6.2842 C.ar 1 UNK1 0.1512 14 N1 4.1013 4.6929 6.4868 N.pl3 1 UNK1 0.0584 15 O 3.1279 5.1434 5.8724 O.2 1 UNK1 -0.1261 16 O1 4.0680 3.7879 7.3377 O.2 1 UNK1 -0.1261 17 S 7.2032 8.3402 8.3296 S.O2 1 UNK1 0.0561 18 O2 7.2637 9.6178 7.6654 O.2 1 UNK1 -0.1533 19 O3 6.4255 8.1004 9.5190 O.2 1 UNK1 -0.1533 20 N2 8.7819 7.9278 8.7252 N.3 1 UNK1 -0.2035 21 N3 8.3784 5.7620 4.0902 N.pl3 1 UNK1 0.0584 22 O4 8.5900 6.7094 3.3350 O.2 1 UNK1 -0.1261 23 O5 9.0252 4.7071 4.1178 O.2 1 UNK1 -0.1261 24 H 4.1787 4.9508 0.0161 H 1 UNK1 0.0230 25 H1 5.4405 3.7526 0.1754 H 1 UNK1 0.0230 26 H2 5.8224 5.4502 0.3350 H 1 UNK1 0.0230 27 H3 4.0806 3.8665 2.2189 H 1 UNK1 0.0278 28 H4 4.4631 5.5643 2.3783 H 1 UNK1 0.0278 29 H5 6.8140 5.0496 2.6064 H 1 UNK1 0.0464 30 H6 6.4514 3.3292 2.3520 H 1 UNK1 0.0464 31 H7 4.3168 2.7706 4.4995 H 1 UNK1 0.0464 32 H8 5.6285 2.6651 5.7020 H 1 UNK1 0.0464 33 H9 7.0305 1.6089 3.9741 H 1 UNK1 0.0278 34 H10 5.6012 1.5348 2.9464 H 1 UNK1 0.0278 35 H11 5.8879 0.2298 5.6341 H 1 UNK1 0.0230 36 H12 5.9501 -0.5872 4.0908 H 1 UNK1 0.0230 37 H13 4.4676 0.1726 4.6178 H 1 UNK1 0.0230 38 H14 8.4466 7.5492 5.8933 H 1 UNK1 0.0660 39 H15 5.0484 6.4417 8.0848 H 1 UNK1 0.0660 40 H16 8.7887 7.0251 9.2001 H 1 UNK1 0.1442 41 H17 9.1749 8.6392 9.3415 H 1 UNK1 0.1442 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 21 1 12 21 23 2 13 21 22 2 14 11 17 1 15 17 20 1 16 17 19 2 17 17 18 2 18 13 14 1 19 14 16 2 20 14 15 2 21 4 5 1 22 5 6 1 23 6 7 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 7 36 1 37 7 37 1 38 10 38 1 39 12 39 1 40 20 40 1 41 20 41 1 @MOLECULE FDBD02437 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9496 6.8091 -10.2307 C.3 1 UNK1 0.0792 2 O 13.9676 7.8079 -11.2448 O.3 1 UNK1 -0.4868 3 C1 12.9583 8.7483 -11.2421 C.ar 1 UNK1 0.2326 4 C2 12.6981 9.4591 -12.3589 C.ar 1 UNK1 0.0875 5 N 11.7405 10.4512 -12.4932 N.ar 1 UNK1 -0.1524 6 C3 11.0772 10.7370 -11.4115 C.ar 1 UNK1 0.5143 7 N1 11.2991 10.0774 -10.2025 N.ar 1 UNK1 0.0325 8 C4 12.1927 9.0394 -10.0785 C.ar 1 UNK1 0.3657 9 N2 12.0911 8.5381 -8.8633 N.ar 1 UNK1 -0.2633 10 C5 11.1136 9.3027 -8.2947 C.ar 1 UNK1 0.2833 11 N3 10.6879 10.3317 -9.0225 N.ar 1 UNK1 0.0507 12 N4 10.6784 9.1120 -7.0027 N.pl3 1 UNK1 -0.1803 13 S 9.2333 8.2484 -6.8659 S.O2 1 UNK1 0.0787 14 O1 8.3048 9.1983 -6.2857 O.2 1 UNK1 -0.1498 15 O2 8.9591 7.5584 -8.1078 O.2 1 UNK1 -0.1498 16 C6 9.4224 6.9640 -5.6387 C.ar 1 UNK1 0.1616 17 C7 8.3411 6.0542 -5.4818 C.ar 1 UNK1 0.0849 18 C8 8.4636 5.0152 -4.5390 C.ar 1 UNK1 -0.0480 19 C9 9.6081 4.8840 -3.7659 C.ar 1 UNK1 -0.0577 20 C10 10.6579 5.7844 -3.9233 C.ar 1 UNK1 -0.0179 21 C11 10.5851 6.8309 -4.8554 C.ar 1 UNK1 0.1478 22 O3 11.5977 7.7306 -5.0223 O.3 1 UNK1 -0.4844 23 C12 12.8014 7.5669 -4.2651 C.3 1 UNK1 0.1498 24 C13 13.8042 8.6380 -4.6614 C.3 1 UNK1 0.2726 25 F 13.4401 9.8300 -4.1210 F 1 UNK1 -0.2056 26 F1 15.0183 8.3337 -4.1335 F 1 UNK1 -0.2056 27 C14 7.0675 6.0732 -6.3100 C.3 1 UNK1 0.4194 28 F2 7.1795 5.3155 -7.4337 F 1 UNK1 -0.1658 29 F3 6.0143 5.5337 -5.6221 F 1 UNK1 -0.1658 30 F4 6.6278 7.2919 -6.6987 F 1 UNK1 -0.1658 31 O4 10.0916 11.6641 -11.3086 O.3 1 UNK1 -0.4293 32 C15 9.6911 12.2732 -12.5382 C.3 1 UNK1 0.0863 33 H 14.7869 6.1553 -10.3591 H 1 UNK1 0.0660 34 H1 13.0428 6.2454 -10.3013 H 1 UNK1 0.0660 35 H2 14.0056 7.2757 -9.2694 H 1 UNK1 0.0660 36 H3 13.2666 9.2432 -13.1927 H 1 UNK1 0.0873 37 H4 12.5968 7.7940 -8.4636 H 1 UNK1 0.1746 38 H5 11.1704 9.4520 -6.2206 H 1 UNK1 0.1769 39 H6 7.6907 4.3415 -4.4215 H 1 UNK1 0.0624 40 H7 9.6810 4.1204 -3.0755 H 1 UNK1 0.0619 41 H8 11.5055 5.6804 -3.3438 H 1 UNK1 0.0655 42 H9 13.2167 6.6005 -4.4614 H 1 UNK1 0.0754 43 H10 12.5796 7.6570 -3.2222 H 1 UNK1 0.0754 44 H11 13.8390 8.6903 -5.7296 H 1 UNK1 0.1054 45 H12 8.9143 12.9839 -12.3477 H 1 UNK1 0.0662 46 H13 9.3299 11.5209 -13.2079 H 1 UNK1 0.0662 47 H14 10.5294 12.7707 -12.9794 H 1 UNK1 0.0662 @BOND 1 4 5 ar 2 5 6 ar 3 3 4 ar 4 3 8 ar 5 8 9 ar 6 7 8 ar 7 9 10 ar 8 10 11 ar 9 7 11 ar 10 6 7 ar 11 16 17 ar 12 17 18 ar 13 16 21 ar 14 20 21 ar 15 19 20 ar 16 18 19 ar 17 1 2 1 18 2 3 1 19 6 31 1 20 31 32 1 21 10 12 1 22 12 13 1 23 13 16 1 24 17 27 1 25 27 30 1 26 27 29 1 27 27 28 1 28 21 22 1 29 22 23 1 30 23 24 1 31 24 26 1 32 24 25 1 33 13 15 2 34 13 14 2 35 1 33 1 36 1 34 1 37 1 35 1 38 4 36 1 39 9 37 1 40 12 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 32 45 1 48 32 46 1 49 32 47 1 @MOLECULE FDBD02438 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.9634 -12.1028 -5.7023 C.3 1 UNK1 0.0421 2 O 22.7416 -11.4417 -4.4496 O.3 1 UNK1 -0.3403 3 C1 21.8275 -10.4410 -4.4683 C.3 1 UNK1 0.0998 4 C2 21.7208 -9.8706 -3.1015 C.3 1 UNK1 0.0878 5 C3 20.8806 -8.8222 -2.9823 C.3 1 UNK1 0.1359 6 N 20.2201 -8.3789 -4.1114 N.4 1 UNK1 0.4635 7 C4 20.3287 -9.0557 -5.3109 C.3 1 UNK1 0.1557 8 N1 21.1884 -10.0869 -5.5321 N.4 1 UNK1 0.3111 9 N2 19.5198 -8.6205 -6.2416 N.pl3 1 UNK1 -0.1485 10 C5 18.8506 -7.5823 -5.6127 C.cat 1 UNK1 0.4368 11 N3 18.0771 -6.7642 -6.2305 N.2 1 UNK1 0.0625 12 S 17.6906 -7.0196 -7.7845 S.O2 1 UNK1 0.1602 13 O1 16.9364 -8.2542 -7.8551 O.2 1 UNK1 -0.1322 14 O2 17.0711 -5.8185 -8.3171 O.2 1 UNK1 -0.1322 15 C6 19.2015 -7.2162 -8.6970 C.ar 1 UNK1 0.1997 16 C7 19.5393 -8.3753 -9.4195 C.ar 1 UNK1 0.0896 17 C8 20.8048 -8.4140 -10.0348 C.ar 1 UNK1 -0.0297 18 C9 21.6465 -7.3229 -9.9325 C.ar 1 UNK1 0.0320 19 N4 21.3187 -6.1979 -9.2744 N.ar 1 UNK1 -0.2196 20 C10 20.1016 -6.1569 -8.6768 C.ar 1 UNK1 0.2441 21 O3 19.8080 -5.0204 -7.9603 O.3 1 UNK1 -0.4783 22 C11 20.3485 -3.8488 -8.5669 C.3 1 UNK1 0.0805 23 C12 18.6325 -9.5697 -9.5835 C.3 1 UNK1 0.4195 24 F 19.1718 -10.4973 -10.4381 F 1 UNK1 -0.1658 25 F1 18.3965 -10.2621 -8.4424 F 1 UNK1 -0.1658 26 F2 17.4379 -9.2536 -10.1483 F 1 UNK1 -0.1658 27 N5 19.1963 -7.4911 -4.2706 N.pl3 1 UNK1 -0.1771 28 O4 20.6053 -8.1416 -1.8155 O.3 1 UNK1 -0.3389 29 C13 20.9890 -8.7580 -0.5910 C.3 1 UNK1 0.0421 30 H 23.6983 -12.8701 -5.5754 H 1 UNK1 0.0526 31 H1 23.3100 -11.3928 -6.4238 H 1 UNK1 0.0526 32 H2 22.0475 -12.5389 -6.0425 H 1 UNK1 0.0526 33 H3 21.1643 -9.9481 -5.1480 H 1 UNK1 0.1192 34 H4 22.6958 -9.5498 -2.7993 H 1 UNK1 0.0429 35 H5 21.3172 -10.6470 -2.4856 H 1 UNK1 0.0429 36 H6 21.5402 -9.2706 -2.2690 H 1 UNK1 0.1205 37 H7 20.8740 -7.8377 -3.5457 H 1 UNK1 0.2548 38 H8 21.0868 -9.8075 -5.2405 H 1 UNK1 0.1949 39 H9 20.6566 -10.8871 -5.8745 H 1 UNK1 0.2141 40 H10 21.8779 -9.7715 -6.2144 H 1 UNK1 0.2141 41 H11 19.4124 -8.9496 -7.1632 H 1 UNK1 0.2561 42 H12 21.1020 -9.2518 -10.5589 H 1 UNK1 0.0639 43 H13 22.5731 -7.3745 -10.3840 H 1 UNK1 0.0831 44 H14 20.0958 -2.9927 -7.9769 H 1 UNK1 0.0660 45 H15 19.9423 -3.7366 -9.5504 H 1 UNK1 0.0660 46 H16 21.4130 -3.9378 -8.6286 H 1 UNK1 0.0660 47 H17 18.7914 -6.9127 -3.5845 H 1 UNK1 0.3015 48 H18 20.7172 -8.1248 0.2276 H 1 UNK1 0.0526 49 H19 22.0478 -8.9127 -0.5860 H 1 UNK1 0.0526 50 H20 20.4905 -9.6998 -0.4942 H 1 UNK1 0.0526 @BOND 1 3 4 1 2 4 5 1 3 3 8 1 4 7 8 1 5 7 9 1 6 6 7 1 7 9 10 1 8 10 27 1 9 6 27 1 10 5 6 1 11 15 16 ar 12 16 17 ar 13 15 20 ar 14 19 20 ar 15 18 19 ar 16 17 18 ar 17 1 2 1 18 2 3 1 19 5 28 1 20 28 29 1 21 10 11 2 22 11 12 1 23 12 15 1 24 16 23 1 25 23 26 1 26 23 25 1 27 23 24 1 28 20 21 1 29 21 22 1 30 12 14 2 31 12 13 2 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 17 42 1 45 18 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 27 47 1 50 29 48 1 51 29 49 1 52 29 50 1 @MOLECULE FDBD02439 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6153 4.3625 0.1358 C.3 1 UNK1 -0.0440 2 C1 3.0367 4.3581 -0.3868 C.3 1 UNK1 0.0820 3 S 4.2011 4.8335 0.8869 S.O2 1 UNK1 0.0429 4 O 4.0064 6.2251 1.2306 O.2 1 UNK1 -0.1552 5 O1 4.2330 3.8049 1.8980 O.2 1 UNK1 -0.1552 6 N 5.6538 4.8091 -0.0094 N.pl3 1 UNK1 -0.2198 7 C2 6.8382 4.5021 0.7549 C.ar 1 UNK1 0.0638 8 C3 7.0584 3.1570 1.1027 C.ar 1 UNK1 0.0398 9 C4 8.2027 2.7564 1.8081 C.ar 1 UNK1 0.2986 10 C5 9.1063 3.7587 2.1909 C.ar 1 UNK1 0.1990 11 C6 8.8918 5.1016 1.8767 C.ar 1 UNK1 -0.0083 12 C7 7.7638 5.4858 1.1431 C.ar 1 UNK1 0.0314 13 C8 7.6097 6.9009 0.7397 C.2 1 UNK1 0.0941 14 N1 6.5154 7.5801 0.7608 N.2 1 UNK1 -0.2925 15 S1 9.0112 7.7317 0.1024 S.3 1 UNK1 -0.1234 16 F 10.2108 3.4727 2.8964 F 1 UNK1 -0.1984 17 N2 8.4405 1.3951 2.1017 N.am 1 UNK1 0.1553 18 C9 7.5930 0.2832 1.9504 C.2 1 UNK1 0.6288 19 O2 6.4356 0.2360 1.5650 O.2 1 UNK1 -0.1725 20 N3 8.3535 -0.8003 2.3332 N.am 1 UNK1 -0.0842 21 C10 7.8640 -2.1608 2.3801 C.3 1 UNK1 0.0842 22 C11 9.5784 -0.3196 2.6454 C.2 1 UNK1 0.4779 23 C12 10.7440 -1.2098 3.0500 C.3 1 UNK1 0.5049 24 F1 11.7135 -1.2356 2.0961 F 1 UNK1 -0.1597 25 F2 11.3399 -0.7988 4.2005 F 1 UNK1 -0.1597 26 F3 10.3876 -2.5080 3.2533 F 1 UNK1 -0.1597 27 N4 9.6775 0.9786 2.5312 N.2 1 UNK1 0.2389 28 H 0.9462 4.0747 -0.6480 H 1 UNK1 0.0246 29 H1 1.3637 5.3450 0.4767 H 1 UNK1 0.0246 30 H2 1.5317 3.6709 0.9479 H 1 UNK1 0.0246 31 H3 3.1105 5.0481 -1.2013 H 1 UNK1 0.0515 32 H4 3.2748 3.3656 -0.7079 H 1 UNK1 0.0515 33 H5 5.6813 4.9911 -0.9765 H 1 UNK1 0.1733 34 H6 6.3603 2.4468 0.8320 H 1 UNK1 0.0705 35 H7 9.5692 5.8155 2.1873 H 1 UNK1 0.0656 36 H8 5.6892 7.1718 1.1072 H 1 UNK1 0.1873 37 H9 10.0870 6.9006 0.1403 H 1 UNK1 0.1086 38 H10 8.6480 -2.8108 2.7082 H 1 UNK1 0.0696 39 H11 7.5399 -2.4571 1.4044 H 1 UNK1 0.0696 40 H12 7.0420 -2.2208 3.0624 H 1 UNK1 0.0696 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 17 27 1 8 17 18 am 9 22 27 2 10 20 22 1 11 18 20 am 12 1 2 1 13 2 3 1 14 3 6 1 15 6 7 1 16 9 17 1 17 22 23 1 18 23 26 1 19 23 25 1 20 23 24 1 21 20 21 1 22 18 19 2 23 10 16 1 24 12 13 1 25 13 15 1 26 13 14 2 27 3 5 2 28 3 4 2 29 1 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 2 32 1 34 6 33 1 35 8 34 1 36 11 35 1 37 14 36 1 38 15 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE FDBD02440 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0229 1.3680 0.0107 C.ar 1 UNK1 -0.0590 2 C1 1.1578 2.0858 -0.0570 C.ar 1 UNK1 -0.0427 3 C2 2.3709 1.4265 -0.0733 C.ar 1 UNK1 0.0518 4 C3 2.4039 0.0299 -0.0207 C.ar 1 UNK1 0.0395 5 C4 1.2064 -0.6883 0.0480 C.ar 1 UNK1 0.0518 6 C5 0.0014 -0.0142 0.0630 C.ar 1 UNK1 -0.0427 7 Cl 1.2342 -2.4228 0.1132 Cl 1 UNK1 -0.0828 8 C6 3.6954 -0.6823 -0.0382 C.2 1 UNK1 0.0797 9 S 4.3682 -1.1985 -1.5254 S.2 1 UNK1 -0.0351 10 N 4.3458 -0.9267 1.1167 N.am 1 UNK1 -0.3517 11 Cl1 3.8511 2.3295 -0.1594 Cl 1 UNK1 -0.0828 12 H -0.9684 1.8896 0.0274 H 1 UNK1 0.0618 13 H1 1.1306 3.1647 -0.0975 H 1 UNK1 0.0632 14 H2 -0.9246 -0.5675 0.1161 H 1 UNK1 0.0632 15 H3 4.0037 -0.5694 1.9510 H 1 UNK1 0.1428 16 H4 5.1561 -1.4600 1.1135 H 1 UNK1 0.1428 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 8 9 2 14 8 10 1 15 10 15 1 16 10 16 1 @MOLECULE FDBD02441 60 62 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5740 9.6632 13.1643 C.3 1 UNK1 0.0789 2 O 4.8167 10.2651 13.4959 O.3 1 UNK1 -0.4928 3 C1 5.6251 10.7334 12.4946 C.ar 1 UNK1 0.1537 4 C2 6.3447 11.8988 12.8294 C.ar 1 UNK1 0.0834 5 C3 7.2612 12.4671 11.9408 C.ar 1 UNK1 -0.0384 6 C4 7.4832 11.8795 10.7028 C.ar 1 UNK1 -0.0410 7 C5 6.8019 10.7096 10.3597 C.ar 1 UNK1 0.0586 8 C6 5.8622 10.1354 11.2413 C.ar 1 UNK1 0.1201 9 C7 5.2106 8.8674 10.8355 C.2 1 UNK1 0.3443 10 O1 5.3265 7.8092 11.4240 O.2 1 UNK1 -0.2448 11 O2 4.4507 9.1275 9.7470 O.3 1 UNK1 -0.4595 12 C8 3.7508 8.0438 9.0852 C.3 1 UNK1 0.1084 13 C9 2.2233 8.2909 9.0226 C.3 1 UNK1 0.0466 14 N 1.7696 9.4362 8.1861 N.pl3 1 UNK1 -0.3234 15 C10 2.4979 10.6968 8.3886 C.3 1 UNK1 0.0466 16 C11 1.7310 12.0048 8.3037 C.3 1 UNK1 0.1084 17 O3 2.6281 12.9853 8.8416 O.3 1 UNK1 -0.4595 18 C12 2.7290 14.1557 8.1947 C.2 1 UNK1 0.3443 19 O4 1.9840 14.5394 7.3121 O.2 1 UNK1 -0.2448 20 C13 3.9078 14.8983 8.7224 C.ar 1 UNK1 0.1201 21 C14 4.5689 15.8106 7.8752 C.ar 1 UNK1 0.0586 22 C15 5.6388 16.5745 8.3536 C.ar 1 UNK1 -0.0410 23 C16 6.0202 16.4898 9.6875 C.ar 1 UNK1 -0.0384 24 C17 5.3804 15.5923 10.5394 C.ar 1 UNK1 0.0834 25 C18 4.3708 14.7424 10.0555 C.ar 1 UNK1 0.1537 26 O5 4.0871 13.6091 10.7857 O.3 1 UNK1 -0.4928 27 C19 3.0340 13.7512 11.7355 C.3 1 UNK1 0.0789 28 Cl 5.8753 15.5983 12.1901 Cl 1 UNK1 -0.0797 29 Cl1 4.2151 16.0117 6.1917 Cl 1 UNK1 -0.0826 30 C20 1.0234 9.2333 7.0278 C.ar 1 UNK1 0.0299 31 C21 1.1776 8.1147 6.1962 C.ar 1 UNK1 -0.0407 32 C22 0.3896 7.9288 5.0452 C.ar 1 UNK1 -0.0600 33 C23 -0.5673 8.8717 4.6803 C.ar 1 UNK1 -0.0616 34 C24 -0.7561 9.9817 5.4829 C.ar 1 UNK1 -0.0600 35 C25 0.0109 10.1330 6.6462 C.ar 1 UNK1 -0.0407 36 Cl2 7.2364 9.9893 8.8442 Cl 1 UNK1 -0.0826 37 Cl3 6.1206 12.6877 14.3569 Cl 1 UNK1 -0.0797 38 H 3.0757 9.3569 14.0603 H 1 UNK1 0.0660 39 H1 3.7458 8.8098 12.5422 H 1 UNK1 0.0660 40 H2 2.9642 10.3694 12.6406 H 1 UNK1 0.0660 41 H3 7.7730 13.3235 12.2048 H 1 UNK1 0.0634 42 H4 8.1488 12.3053 10.0389 H 1 UNK1 0.0633 43 H5 3.9320 7.1366 9.6228 H 1 UNK1 0.0713 44 H6 4.1161 7.9792 8.0816 H 1 UNK1 0.0713 45 H7 1.8804 8.4620 10.0216 H 1 UNK1 0.0497 46 H8 1.8142 7.4194 8.5556 H 1 UNK1 0.0497 47 H9 3.2704 10.7363 7.6493 H 1 UNK1 0.0497 48 H10 2.8189 10.6500 9.4082 H 1 UNK1 0.0497 49 H11 0.8336 11.9549 8.8843 H 1 UNK1 0.0713 50 H12 1.4308 12.2351 7.3028 H 1 UNK1 0.0713 51 H13 6.1473 17.2039 7.7131 H 1 UNK1 0.0633 52 H14 6.7774 17.0919 10.0468 H 1 UNK1 0.0634 53 H15 2.8895 12.8238 12.2492 H 1 UNK1 0.0660 54 H16 2.1314 14.0229 11.2292 H 1 UNK1 0.0660 55 H17 3.2905 14.5136 12.4411 H 1 UNK1 0.0660 56 H18 1.8898 7.4071 6.4353 H 1 UNK1 0.0636 57 H19 0.5224 7.0851 4.4659 H 1 UNK1 0.0618 58 H20 -1.1277 8.7441 3.8231 H 1 UNK1 0.0618 59 H21 -1.4574 10.6943 5.2270 H 1 UNK1 0.0618 60 H22 -0.1765 10.9457 7.2540 H 1 UNK1 0.0636 @BOND 1 30 31 ar 2 31 32 ar 3 30 35 ar 4 34 35 ar 5 33 34 ar 6 32 33 ar 7 3 4 ar 8 4 5 ar 9 3 8 ar 10 7 8 ar 11 6 7 ar 12 5 6 ar 13 20 21 ar 14 21 22 ar 15 20 25 ar 16 24 25 ar 17 23 24 ar 18 22 23 ar 19 1 2 1 20 2 3 1 21 4 37 1 22 7 36 1 23 8 9 1 24 9 11 1 25 11 12 1 26 12 13 1 27 13 14 1 28 14 30 1 29 14 15 1 30 15 16 1 31 16 17 1 32 17 18 1 33 18 20 1 34 21 29 1 35 24 28 1 36 25 26 1 37 26 27 1 38 18 19 2 39 9 10 2 40 1 38 1 41 1 39 1 42 1 40 1 43 5 41 1 44 6 42 1 45 12 43 1 46 12 44 1 47 13 45 1 48 13 46 1 49 15 47 1 50 15 48 1 51 16 49 1 52 16 50 1 53 22 51 1 54 23 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 31 56 1 59 32 57 1 60 33 58 1 61 34 59 1 62 35 60 1 @MOLECULE FDBD02442 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7306 1.1655 0.0435 C.ar 1 UNK1 -0.0330 2 C1 0.6591 1.1943 0.0153 C.ar 1 UNK1 0.0434 3 C2 1.3914 0.0093 -0.0244 C.ar 1 UNK1 -0.0212 4 C3 0.7407 -1.2310 -0.0047 C.ar 1 UNK1 0.0451 5 C4 -0.6726 -1.2628 -0.0306 C.ar 1 UNK1 0.0704 6 C5 -1.4026 -0.0657 0.0148 C.ar 1 UNK1 0.0188 7 C6 -2.8788 -0.0576 0.0629 C.2 1 UNK1 0.0732 8 O -3.6007 -0.8003 0.6964 O.co2 1 UNK1 -0.5446 9 O1 -3.3818 0.9256 -0.7065 O.co2 1 UNK1 -0.5446 10 Cl -1.4562 -2.8095 -0.1378 Cl 1 UNK1 -0.0810 11 N 1.5128 -2.3958 -0.1880 N.pl3 1 UNK1 -0.3568 12 Cl1 1.4810 2.7056 0.0216 Cl 1 UNK1 -0.0835 13 H -1.2660 2.0468 0.0854 H 1 UNK1 0.0639 14 H1 2.4218 0.0458 -0.0687 H 1 UNK1 0.0651 15 H2 1.0798 -3.2799 -0.1785 H 1 UNK1 0.1424 16 H3 2.4851 -2.3253 -0.3256 H 1 UNK1 0.1424 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 12 1 8 4 11 1 9 5 10 1 10 6 7 1 11 7 9 ar 12 7 8 ar 13 1 13 1 14 3 14 1 15 11 15 1 16 11 16 1 @MOLECULE FDBD02443 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2209 -0.2926 -0.8319 C.3 1 UNK1 0.0789 2 O 2.5481 0.0057 -0.3887 O.3 1 UNK1 -0.4930 3 C1 3.1364 0.9723 -1.1656 C.ar 1 UNK1 0.1485 4 C2 2.8341 2.3294 -0.9858 C.ar 1 UNK1 0.0832 5 C3 3.4902 3.3011 -1.7453 C.ar 1 UNK1 -0.0384 6 C4 4.4625 2.9255 -2.6743 C.ar 1 UNK1 -0.0411 7 C5 4.7903 1.5769 -2.8421 C.ar 1 UNK1 0.0534 8 C6 4.1312 0.6017 -2.0849 C.ar 1 UNK1 0.0587 9 C7 4.4984 -0.8114 -2.2306 C.2 1 UNK1 0.0766 10 O1 5.5706 -1.3137 -1.9585 O.co2 1 UNK1 -0.5445 11 O2 3.4896 -1.5103 -2.7819 O.co2 1 UNK1 -0.5445 12 Cl 5.9906 1.1893 -4.0219 Cl 1 UNK1 -0.0828 13 Cl1 1.6785 2.8625 0.1809 Cl 1 UNK1 -0.0797 14 H 0.7965 -1.0478 -0.2039 H 1 UNK1 0.0660 15 H1 1.2528 -0.6449 -1.8417 H 1 UNK1 0.0660 16 H2 0.6208 0.5919 -0.7815 H 1 UNK1 0.0660 17 H3 3.2558 4.2982 -1.6195 H 1 UNK1 0.0634 18 H4 4.9404 3.6454 -3.2386 H 1 UNK1 0.0633 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 4 13 1 10 7 12 1 11 8 9 1 12 9 11 ar 13 9 10 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 5 17 1 18 6 18 1 @MOLECULE FDBD02444 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1087 0.6591 -0.3039 C.ar 1 UNK1 -0.0413 2 C1 -1.1924 -0.7089 -0.0424 C.ar 1 UNK1 -0.0406 3 C2 -0.0411 -1.4371 0.2771 C.ar 1 UNK1 0.0600 4 C3 1.2066 -0.7985 0.3363 C.ar 1 UNK1 0.0695 5 C4 1.2795 0.5758 0.0661 C.ar 1 UNK1 0.0353 6 C5 0.1274 1.3054 -0.2487 C.ar 1 UNK1 0.0513 7 Cl 0.1639 2.9992 -0.5844 Cl 1 UNK1 -0.0828 8 C6 2.5671 1.2654 0.1354 C.2 1 UNK1 0.0745 9 O 3.0324 1.8204 1.1083 O.co2 1 UNK1 -0.5445 10 O1 3.1842 1.2078 -1.0557 O.co2 1 UNK1 -0.5445 11 Cl1 2.6384 -1.6941 0.7382 Cl 1 UNK1 -0.0813 12 Cl2 -0.2387 -3.1267 0.5880 Cl 1 UNK1 -0.0820 13 H -1.9603 1.1929 -0.5380 H 1 UNK1 0.0633 14 H1 -2.1068 -1.1854 -0.0848 H 1 UNK1 0.0633 @BOND 1 3 4 ar 2 2 3 ar 3 4 5 ar 4 5 6 ar 5 1 6 ar 6 1 2 ar 7 3 12 1 8 4 11 1 9 5 8 1 10 8 10 ar 11 8 9 ar 12 6 7 1 13 1 13 1 14 2 14 1 @MOLECULE FDBD02445 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7971 -0.1710 -0.7021 C.3 1 UNK1 0.0789 2 O 4.0084 0.5914 -0.6947 O.3 1 UNK1 -0.4930 3 C1 4.0042 1.5117 0.3226 C.ar 1 UNK1 0.1486 4 C2 3.3920 2.7590 0.1588 C.ar 1 UNK1 0.0846 5 C3 3.4337 3.7003 1.1874 C.ar 1 UNK1 -0.0200 6 C4 4.1043 3.4099 2.3793 C.ar 1 UNK1 0.0615 7 C5 4.7594 2.1810 2.5461 C.ar 1 UNK1 0.0717 8 C6 4.7152 1.2424 1.5048 C.ar 1 UNK1 0.0601 9 C7 5.4705 -0.0097 1.6188 C.2 1 UNK1 0.0767 10 O1 6.6800 -0.1178 1.6286 O.co2 1 UNK1 -0.5445 11 O2 4.6440 -1.0588 1.7660 O.co2 1 UNK1 -0.5445 12 Cl 5.5835 1.8191 4.0304 Cl 1 UNK1 -0.0812 13 Cl1 4.0923 4.6319 3.6040 Cl 1 UNK1 -0.0820 14 Cl2 2.6049 3.2071 -1.3104 Cl 1 UNK1 -0.0797 15 H 2.8265 -0.8796 -1.5033 H 1 UNK1 0.0660 16 H1 1.9632 0.4857 -0.8371 H 1 UNK1 0.0660 17 H2 2.6961 -0.6891 0.2286 H 1 UNK1 0.0660 18 H3 2.9682 4.6136 1.0683 H 1 UNK1 0.0648 @BOND 1 3 8 ar 2 3 4 ar 3 7 8 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 2 3 1 9 4 14 1 10 6 13 1 11 7 12 1 12 8 9 1 13 9 11 ar 14 9 10 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 5 18 1 @MOLECULE FDBD02446 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9120 -0.1691 2.7351 C.3 1 UNK1 0.0804 2 O -3.3208 -0.0056 4.0196 O.3 1 UNK1 -0.4794 3 C1 -2.1544 -0.7337 4.1456 C.ar 1 UNK1 0.2240 4 C2 -1.9507 -1.3350 5.3605 C.ar 1 UNK1 0.0617 5 C3 -0.7734 -2.0196 5.4716 C.ar 1 UNK1 0.2240 6 N 0.1423 -2.0818 4.4955 N.ar 1 UNK1 -0.1591 7 C4 -0.1163 -1.3825 3.3764 C.ar 1 UNK1 0.3296 8 N1 -1.2561 -0.7160 3.1432 N.ar 1 UNK1 -0.1591 9 O1 0.8733 -1.2405 2.3951 O.3 1 UNK1 -0.4227 10 C5 2.0609 -1.9329 2.5585 C.ar 1 UNK1 0.1442 11 C6 2.7724 -1.8531 3.7647 C.ar 1 UNK1 -0.0183 12 C7 3.8261 -2.7215 4.0225 C.ar 1 UNK1 -0.0548 13 C8 4.1947 -3.6583 3.0645 C.ar 1 UNK1 -0.0183 14 C9 3.5993 -3.6501 1.7883 C.ar 1 UNK1 0.1442 15 C10 2.5687 -2.7274 1.5108 C.ar 1 UNK1 0.0819 16 C11 2.1234 -2.5503 0.0940 C.2 1 UNK1 0.0787 17 O2 2.2912 -3.3105 -0.8410 O.co2 1 UNK1 -0.5444 18 O3 1.6201 -1.3189 -0.1312 O.co2 1 UNK1 -0.5444 19 O4 3.9175 -4.5834 0.8215 O.3 1 UNK1 -0.4227 20 C12 5.1598 -5.1908 0.8620 C.ar 1 UNK1 0.3296 21 N2 5.1641 -6.5250 0.7400 N.ar 1 UNK1 -0.1591 22 C13 6.3597 -7.1313 0.8156 C.ar 1 UNK1 0.2240 23 C14 7.5321 -6.4371 0.9952 C.ar 1 UNK1 0.0617 24 C15 7.4081 -5.0703 1.0661 C.ar 1 UNK1 0.2240 25 N3 6.2428 -4.4160 1.0056 N.ar 1 UNK1 -0.1591 26 O5 8.5753 -4.3594 1.2670 O.3 1 UNK1 -0.4794 27 C16 8.4401 -2.9790 0.9368 C.3 1 UNK1 0.0804 28 O6 6.2817 -8.4877 0.6604 O.3 1 UNK1 -0.4794 29 C17 7.3343 -9.2503 1.2355 C.3 1 UNK1 0.0804 30 O7 -0.5273 -2.6279 6.6868 O.3 1 UNK1 -0.4794 31 C18 0.6948 -3.3591 6.7168 C.3 1 UNK1 0.0804 32 H -4.8102 0.4097 2.6796 H 1 UNK1 0.0660 33 H1 -4.1429 -1.2019 2.5776 H 1 UNK1 0.0660 34 H2 -3.2272 0.1620 1.9825 H 1 UNK1 0.0660 35 H3 -2.6338 -1.2752 6.1317 H 1 UNK1 0.0724 36 H4 2.5110 -1.1433 4.4668 H 1 UNK1 0.0654 37 H5 4.3322 -2.6710 4.9205 H 1 UNK1 0.0620 38 H6 4.9110 -4.3661 3.2902 H 1 UNK1 0.0654 39 H7 8.4456 -6.9111 1.0718 H 1 UNK1 0.0724 40 H8 9.3695 -2.4781 1.1104 H 1 UNK1 0.0660 41 H9 7.6786 -2.5393 1.5465 H 1 UNK1 0.0660 42 H10 8.1707 -2.8836 -0.0943 H 1 UNK1 0.0660 43 H11 7.1640 -10.2902 1.0498 H 1 UNK1 0.0660 44 H12 7.3650 -9.0768 2.2909 H 1 UNK1 0.0660 45 H13 8.2663 -8.9579 0.7988 H 1 UNK1 0.0660 46 H14 0.8218 -3.8021 7.6825 H 1 UNK1 0.0660 47 H15 1.5115 -2.6970 6.5179 H 1 UNK1 0.0660 48 H16 0.6691 -4.1274 5.9725 H 1 UNK1 0.0660 @BOND 1 10 15 ar 2 10 11 ar 3 14 15 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 3 8 ar 8 3 4 ar 9 7 8 ar 10 6 7 ar 11 5 6 ar 12 4 5 ar 13 20 25 ar 14 20 21 ar 15 24 25 ar 16 23 24 ar 17 22 23 ar 18 21 22 ar 19 1 2 1 20 2 3 1 21 5 30 1 22 30 31 1 23 7 9 1 24 9 10 1 25 14 19 1 26 19 20 1 27 22 28 1 28 28 29 1 29 24 26 1 30 26 27 1 31 15 16 1 32 16 18 ar 33 16 17 ar 34 1 32 1 35 1 33 1 36 1 34 1 37 4 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 23 39 1 42 27 40 1 43 27 41 1 44 27 42 1 45 29 43 1 46 29 44 1 47 29 45 1 48 31 46 1 49 31 47 1 50 31 48 1 @MOLECULE FDBD02447 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5538 -1.9202 2.8772 C.3 1 UNK1 -0.0186 2 C1 2.0065 -0.5543 2.5314 C.2 1 UNK1 0.0848 3 N 1.0709 0.0323 3.2132 N.2 1 UNK1 -0.0896 4 O 0.6511 -0.7328 4.3107 O.2 1 UNK1 -0.3968 5 C2 -0.6725 -0.3348 4.6415 C.3 1 UNK1 0.1072 6 C3 2.4572 0.1245 1.2712 C.ar 1 UNK1 0.0115 7 C4 1.4084 0.6685 0.5077 C.ar 1 UNK1 -0.0519 8 C5 1.6600 1.3082 -0.7014 C.ar 1 UNK1 -0.0576 9 C6 2.9695 1.4582 -1.1397 C.ar 1 UNK1 -0.0185 10 C7 4.0391 1.0118 -0.3504 C.ar 1 UNK1 0.1413 11 C8 3.7803 0.2650 0.8205 C.ar 1 UNK1 0.0486 12 C9 4.9097 -0.3057 1.5752 C.2 1 UNK1 0.0758 13 O1 5.0804 -0.2647 2.7760 O.co2 1 UNK1 -0.5445 14 O2 5.7364 -0.9939 0.7625 O.co2 1 UNK1 -0.5445 15 O3 5.3495 1.2461 -0.7177 O.3 1 UNK1 -0.4228 16 C10 5.7321 2.5148 -1.1545 C.ar 1 UNK1 0.3296 17 N1 6.9984 2.6028 -1.5841 N.ar 1 UNK1 -0.1591 18 C11 7.3933 3.7883 -2.0821 C.ar 1 UNK1 0.2240 19 C12 6.5466 4.8643 -2.1884 C.ar 1 UNK1 0.0617 20 C13 5.2808 4.6734 -1.6954 C.ar 1 UNK1 0.2240 21 N2 4.8525 3.5269 -1.1538 N.ar 1 UNK1 -0.1591 22 O4 4.4095 5.7364 -1.8433 O.3 1 UNK1 -0.4794 23 C14 3.1846 5.5688 -1.1368 C.3 1 UNK1 0.0804 24 O5 8.7008 3.7851 -2.4835 O.3 1 UNK1 -0.4794 25 C15 9.2579 5.0327 -2.8753 C.3 1 UNK1 0.0804 26 H 3.3131 -2.1889 2.1729 H 1 UNK1 0.0294 27 H1 1.7634 -2.6406 2.8418 H 1 UNK1 0.0294 28 H2 2.9723 -1.8980 3.8617 H 1 UNK1 0.0294 29 H3 -1.0178 -0.9051 5.4785 H 1 UNK1 0.0687 30 H4 -1.3161 -0.5053 3.8039 H 1 UNK1 0.0687 31 H5 -0.6802 0.7056 4.8912 H 1 UNK1 0.0687 32 H6 0.4378 0.5918 0.8498 H 1 UNK1 0.0624 33 H7 0.8780 1.6694 -1.2698 H 1 UNK1 0.0619 34 H8 3.1566 1.9013 -2.0527 H 1 UNK1 0.0654 35 H9 6.8431 5.7577 -2.6114 H 1 UNK1 0.0724 36 H10 2.5617 6.4242 -1.2951 H 1 UNK1 0.0660 37 H11 3.3873 5.4637 -0.0914 H 1 UNK1 0.0660 38 H12 2.6844 4.6925 -1.4930 H 1 UNK1 0.0660 39 H13 10.2786 4.8925 -3.1643 H 1 UNK1 0.0660 40 H14 9.2104 5.7179 -2.0549 H 1 UNK1 0.0660 41 H15 8.7041 5.4268 -3.7017 H 1 UNK1 0.0660 @BOND 1 6 11 ar 2 6 7 ar 3 10 11 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 16 21 ar 8 16 17 ar 9 20 21 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 1 2 1 14 2 6 1 15 10 15 1 16 15 16 1 17 18 24 1 18 24 25 1 19 20 22 1 20 22 23 1 21 11 12 1 22 12 14 ar 23 12 13 ar 24 2 3 2 25 3 4 1 26 4 5 1 27 1 26 1 28 1 27 1 29 1 28 1 30 5 29 1 31 5 30 1 32 5 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 19 35 1 37 23 36 1 38 23 37 1 39 23 38 1 40 25 39 1 41 25 40 1 42 25 41 1 @MOLECULE FDBD02448 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6509 -8.2278 -4.2565 C.3 1 UNK1 0.0804 2 O -3.8716 -9.4392 -4.9716 O.3 1 UNK1 -0.4795 3 C1 -3.1683 -10.5134 -4.4605 C.ar 1 UNK1 0.2219 4 C2 -3.4151 -11.7284 -5.0446 C.ar 1 UNK1 0.0616 5 C3 -2.7135 -12.7799 -4.5157 C.ar 1 UNK1 0.2219 6 N -1.8486 -12.6651 -3.4970 N.ar 1 UNK1 -0.1866 7 C4 -1.6549 -11.4263 -3.0294 C.ar 1 UNK1 0.1993 8 N1 -2.2948 -10.3261 -3.4581 N.ar 1 UNK1 -0.1866 9 S -0.4586 -11.2395 -1.7258 S.3 1 UNK1 -0.0491 10 C5 0.5939 -9.9820 -2.4450 C.ar 1 UNK1 0.0258 11 C6 0.2962 -8.6417 -2.1476 C.ar 1 UNK1 -0.0472 12 C7 1.0775 -7.6053 -2.6590 C.ar 1 UNK1 -0.0593 13 C8 2.1709 -7.8958 -3.4716 C.ar 1 UNK1 -0.0427 14 C9 2.4875 -9.2234 -3.7738 C.ar 1 UNK1 0.0509 15 C10 1.7073 -10.2660 -3.2550 C.ar 1 UNK1 0.0294 16 C11 2.0471 -11.6530 -3.5923 C.2 1 UNK1 0.0741 17 O1 1.4400 -12.3804 -4.3523 O.co2 1 UNK1 -0.5446 18 O2 3.1485 -12.0450 -2.9292 O.co2 1 UNK1 -0.5446 19 Cl 3.8390 -9.4990 -4.8176 Cl 1 UNK1 -0.0828 20 O3 -2.9438 -14.0176 -5.0846 O.3 1 UNK1 -0.4795 21 C12 -2.0854 -15.0331 -4.5711 C.3 1 UNK1 0.0804 22 H -4.2225 -7.4410 -4.7028 H 1 UNK1 0.0660 23 H1 -2.6112 -7.9774 -4.2914 H 1 UNK1 0.0660 24 H2 -3.9532 -8.3547 -3.2380 H 1 UNK1 0.0660 25 H3 -4.0803 -11.8429 -5.8252 H 1 UNK1 0.0724 26 H4 -0.5106 -8.4210 -1.5432 H 1 UNK1 0.0629 27 H5 0.8457 -6.6248 -2.4356 H 1 UNK1 0.0618 28 H6 2.7484 -7.1294 -3.8513 H 1 UNK1 0.0632 29 H7 -2.3101 -15.9645 -5.0474 H 1 UNK1 0.0660 30 H8 -2.2353 -15.1268 -3.5158 H 1 UNK1 0.0660 31 H9 -1.0664 -14.7703 -4.7647 H 1 UNK1 0.0660 @BOND 1 10 15 ar 2 10 11 ar 3 14 15 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 3 8 ar 8 3 4 ar 9 7 8 ar 10 6 7 ar 11 5 6 ar 12 4 5 ar 13 1 2 1 14 2 3 1 15 5 20 1 16 20 21 1 17 7 9 1 18 9 10 1 19 14 19 1 20 15 16 1 21 16 18 ar 22 16 17 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 4 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 21 29 1 31 21 30 1 32 21 31 1 @MOLECULE FDBD02449 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6246 1.2303 0.0421 C.ar 1 UNK1 0.0368 2 C1 0.7740 1.3516 0.0289 C.ar 1 UNK1 0.0702 3 C2 1.5660 0.1951 0.0944 C.ar 1 UNK1 0.0702 4 C3 0.9449 -1.0627 0.1453 C.ar 1 UNK1 0.0368 5 C4 -0.4531 -1.1847 0.1504 C.ar 1 UNK1 0.0702 6 C5 -1.2455 -0.0269 0.1015 C.ar 1 UNK1 0.0702 7 Cl -2.9796 -0.1405 0.1338 Cl 1 UNK1 -0.0813 8 Cl1 -1.1889 -2.7588 0.1977 Cl 1 UNK1 -0.0813 9 C6 1.7706 -2.2704 0.2163 C.2 1 UNK1 0.0745 10 O 2.0037 -2.9195 1.2140 O.co2 1 UNK1 -0.5445 11 O1 2.2339 -2.5792 -1.0042 O.co2 1 UNK1 -0.5445 12 Cl2 3.3010 0.3126 0.1281 Cl 1 UNK1 -0.0813 13 Cl3 1.5121 2.9222 -0.0862 Cl 1 UNK1 -0.0813 14 C7 -1.4520 2.4362 -0.0317 C.2 1 UNK1 0.0745 15 O2 -2.0283 2.8481 -1.0178 O.co2 1 UNK1 -0.5445 16 O3 -1.5025 3.0328 1.1683 O.co2 1 UNK1 -0.5445 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 1 14 1 8 14 16 ar 9 14 15 ar 10 2 13 1 11 3 12 1 12 4 9 1 13 9 11 ar 14 9 10 ar 15 5 8 1 16 6 7 1 @MOLECULE FDBD02450 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6337 1.1756 0.0573 C.ar 1 UNK1 -0.0027 2 C1 0.7559 1.2679 -0.0510 C.ar 1 UNK1 0.0481 3 C2 1.5026 0.0787 -0.1416 C.ar 1 UNK1 0.0887 4 C3 0.8195 -1.1304 -0.0143 C.ar 1 UNK1 0.1078 5 C4 1.5297 -2.4312 -0.0577 C.2 1 UNK1 0.0914 6 O 1.2959 -3.3626 -0.8042 O.co2 1 UNK1 -0.5430 7 O1 2.4511 -2.5250 0.9222 O.co2 1 UNK1 -0.5430 8 N -0.5296 -1.2343 0.1334 N.ar 1 UNK1 -0.2325 9 C5 -1.2113 -0.0783 0.1550 C.ar 1 UNK1 0.1318 10 Cl -2.9097 -0.2527 0.3090 Cl 1 UNK1 -0.0619 11 Cl1 3.2089 0.1674 -0.4256 Cl 1 UNK1 -0.0794 12 N1 1.3320 2.5303 -0.2955 N.pl3 1 UNK1 -0.3567 13 H -1.2183 2.0260 0.0643 H 1 UNK1 0.0667 14 H1 0.7828 3.3442 -0.2240 H 1 UNK1 0.1424 15 H2 2.2838 2.5984 -0.5378 H 1 UNK1 0.1424 @BOND 1 1 9 ar 2 1 2 ar 3 8 9 ar 4 4 8 ar 5 3 4 ar 6 2 3 ar 7 2 12 1 8 3 11 1 9 4 5 1 10 5 7 ar 11 5 6 ar 12 9 10 1 13 1 13 1 14 12 14 1 15 12 15 1 @MOLECULE FDBD02451 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2583 0.6801 0.0654 C.ar 1 UNK1 -0.0384 2 C1 -1.1792 -0.7105 0.0554 C.ar 1 UNK1 -0.0234 3 C2 0.0698 -1.2868 -0.0791 C.ar 1 UNK1 0.1300 4 Cl 0.2552 -2.9896 -0.1019 Cl 1 UNK1 -0.0620 5 N 1.2148 -0.5931 -0.1975 N.ar 1 UNK1 -0.2326 6 C3 1.1209 0.7705 -0.1833 C.ar 1 UNK1 0.1060 7 C4 -0.0940 1.4458 -0.0556 C.ar 1 UNK1 0.0681 8 Cl1 -0.2788 3.1580 -0.0711 Cl 1 UNK1 -0.0813 9 C5 2.4223 1.5036 -0.2986 C.2 1 UNK1 0.0913 10 O 2.6569 2.6588 0.0015 O.co2 1 UNK1 -0.5430 11 O1 3.4032 0.7237 -0.8012 O.co2 1 UNK1 -0.5430 12 H -2.1747 1.1448 0.1619 H 1 UNK1 0.0634 13 H1 -2.0268 -1.2923 0.1456 H 1 UNK1 0.0648 @BOND 1 3 5 ar 2 2 3 ar 3 5 6 ar 4 6 7 ar 5 1 7 ar 6 1 2 ar 7 6 9 1 8 9 11 ar 9 9 10 ar 10 3 4 1 11 7 8 1 12 1 12 1 13 2 13 1 @MOLECULE FDBD02452 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0296 0.2535 -1.0073 C.3 1 UNK1 0.0790 2 O 4.0026 -0.1853 -1.9447 O.3 1 UNK1 -0.4908 3 C1 4.0501 -1.5206 -2.2565 C.ar 1 UNK1 0.1740 4 C2 5.0971 -1.9186 -3.1010 C.ar 1 UNK1 0.0854 5 C3 5.2326 -3.2507 -3.4928 C.ar 1 UNK1 -0.0390 6 C4 4.3282 -4.2084 -3.0335 C.ar 1 UNK1 -0.0481 7 C5 3.2703 -3.8584 -2.1750 C.ar 1 UNK1 0.0421 8 C6 3.1428 -2.5004 -1.8195 C.ar 1 UNK1 0.1754 9 F 2.0852 -2.1416 -1.0727 F 1 UNK1 -0.2009 10 C7 2.3262 -4.8894 -1.7049 C.ar 1 UNK1 0.1116 11 C8 1.7944 -4.9325 -0.4186 C.ar 1 UNK1 0.1713 12 C9 0.8738 -5.9292 -0.0617 C.ar 1 UNK1 0.0831 13 C10 0.5868 -6.9428 -0.9954 C.ar 1 UNK1 0.0914 14 C11 1.1749 -6.8608 -2.2580 C.ar 1 UNK1 0.1070 15 C12 0.9342 -7.8908 -3.3257 C.2 1 UNK1 0.0914 16 O1 0.1875 -8.8515 -3.2931 O.co2 1 UNK1 -0.5430 17 O2 1.6761 -7.6618 -4.4311 O.co2 1 UNK1 -0.5430 18 N 2.0231 -5.8471 -2.6174 N.ar 1 UNK1 -0.2409 19 Cl -0.4877 -8.2148 -0.5159 Cl 1 UNK1 -0.0793 20 N1 0.4443 -6.0176 1.2858 N.pl3 1 UNK1 -0.3545 21 F1 2.1630 -4.0363 0.5123 F 1 UNK1 -0.2013 22 Cl1 6.2581 -0.7841 -3.7002 Cl 1 UNK1 -0.0797 23 H 3.1179 1.3110 -0.8702 H 1 UNK1 0.0660 24 H1 3.1867 -0.2418 -0.0719 H 1 UNK1 0.0660 25 H2 2.0514 0.0218 -1.3737 H 1 UNK1 0.0660 26 H3 6.0019 -3.5276 -4.1224 H 1 UNK1 0.0633 27 H4 4.4372 -5.1912 -3.3288 H 1 UNK1 0.0625 28 H5 -0.2013 -6.7115 1.5522 H 1 UNK1 0.1424 29 H6 0.7915 -5.3851 1.9556 H 1 UNK1 0.1424 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 10 18 ar 8 10 11 ar 9 14 18 ar 10 13 14 ar 11 12 13 ar 12 11 12 ar 13 1 2 1 14 2 3 1 15 4 22 1 16 7 10 1 17 11 21 1 18 12 20 1 19 13 19 1 20 14 15 1 21 15 17 ar 22 15 16 ar 23 8 9 1 24 1 23 1 25 1 24 1 26 1 25 1 27 5 26 1 28 6 27 1 29 20 28 1 30 20 29 1 @MOLECULE FDBD02453 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4864 -0.2874 -0.1490 C.3 1 UNK1 0.0790 2 O 2.5327 1.1028 0.1394 O.3 1 UNK1 -0.4908 3 C1 3.1796 1.5140 1.2773 C.ar 1 UNK1 0.1740 4 C2 3.1944 2.8966 1.5107 C.ar 1 UNK1 0.0854 5 C3 3.8186 3.4235 2.6413 C.ar 1 UNK1 -0.0390 6 C4 4.4457 2.5729 3.5531 C.ar 1 UNK1 -0.0482 7 C5 4.4676 1.1799 3.3565 C.ar 1 UNK1 0.0393 8 C6 5.1398 0.3001 4.3362 C.ar 1 UNK1 0.0764 9 C7 5.7686 -0.8950 3.9954 C.ar 1 UNK1 -0.0135 10 C8 6.3537 -1.6945 4.9838 C.ar 1 UNK1 0.0473 11 C9 6.3907 -1.2182 6.3043 C.ar 1 UNK1 0.0886 12 C10 5.7590 -0.0084 6.5723 C.ar 1 UNK1 0.1068 13 C11 5.7070 0.5598 7.9544 C.2 1 UNK1 0.0914 14 O1 5.7227 -0.0438 9.0094 O.co2 1 UNK1 -0.5430 15 O2 5.6335 1.9094 7.9425 O.co2 1 UNK1 -0.5430 16 N 5.1342 0.7428 5.6144 N.ar 1 UNK1 -0.2438 17 Cl 7.2276 -2.1480 7.5014 Cl 1 UNK1 -0.0794 18 N1 7.0812 -2.8341 4.5797 N.pl3 1 UNK1 -0.3567 19 C12 3.8138 0.6779 2.2115 C.ar 1 UNK1 0.1753 20 F 3.7863 -0.6535 2.0329 F 1 UNK1 -0.2009 21 Cl1 2.4404 4.0072 0.4185 Cl 1 UNK1 -0.0797 22 H 1.9514 -0.4446 -1.0622 H 1 UNK1 0.0660 23 H1 1.9901 -0.8007 0.6480 H 1 UNK1 0.0660 24 H2 3.4828 -0.6641 -0.2500 H 1 UNK1 0.0660 25 H3 3.8168 4.4426 2.8037 H 1 UNK1 0.0633 26 H4 4.9021 2.9734 4.3875 H 1 UNK1 0.0625 27 H5 5.8033 -1.1928 3.0079 H 1 UNK1 0.0658 28 H6 7.5029 -3.4137 5.2546 H 1 UNK1 0.1424 29 H7 7.1670 -3.0496 3.6229 H 1 UNK1 0.1424 @BOND 1 3 4 ar 2 4 5 ar 3 3 19 ar 4 7 19 ar 5 6 7 ar 6 5 6 ar 7 8 16 ar 8 8 9 ar 9 12 16 ar 10 11 12 ar 11 10 11 ar 12 9 10 ar 13 1 2 1 14 2 3 1 15 4 21 1 16 7 8 1 17 10 18 1 18 11 17 1 19 12 13 1 20 13 15 ar 21 13 14 ar 22 19 20 1 23 1 22 1 24 1 23 1 25 1 24 1 26 5 25 1 27 6 26 1 28 9 27 1 29 18 28 1 30 18 29 1 @MOLECULE FDBD02454 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6477 1.3205 0.0675 C.ar 1 UNK1 0.0901 2 C1 0.7613 1.2700 0.0483 C.ar 1 UNK1 0.0668 3 C2 1.3837 0.0130 -0.0940 C.ar 1 UNK1 0.0997 4 C3 0.5810 -1.1251 -0.1212 C.ar 1 UNK1 0.1500 5 Cl 1.2104 -2.7221 -0.2485 Cl 1 UNK1 -0.0604 6 N -0.7668 -1.1062 -0.0568 N.ar 1 UNK1 -0.2310 7 C4 -1.3524 0.1191 0.0168 C.ar 1 UNK1 0.1079 8 C5 -2.8324 0.0884 0.0625 C.2 1 UNK1 0.0914 9 O -3.5186 -0.4642 0.9008 O.co2 1 UNK1 -0.5430 10 O1 -3.3680 0.6996 -1.0118 O.co2 1 UNK1 -0.5430 11 Cl1 3.1115 -0.0839 -0.1904 Cl 1 UNK1 -0.0785 12 N1 1.5210 2.4626 -0.0477 N.pl3 1 UNK1 -0.3556 13 Cl2 -1.4411 2.8531 0.2343 Cl 1 UNK1 -0.0793 14 H 1.0796 3.3368 0.0527 H 1 UNK1 0.1424 15 H1 2.4901 2.4168 -0.2148 H 1 UNK1 0.1424 @BOND 1 1 7 ar 2 1 2 ar 3 6 7 ar 4 4 6 ar 5 3 4 ar 6 2 3 ar 7 1 13 1 8 2 12 1 9 3 11 1 10 4 5 1 11 7 8 1 12 8 10 ar 13 8 9 ar 14 12 14 1 15 12 15 1 @MOLECULE FDBD02455 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2438 1.3929 -0.0517 C.ar 1 UNK1 -0.0511 2 C1 -2.4573 0.7167 0.0468 C.ar 1 UNK1 -0.0421 3 C2 -2.4650 -0.6691 0.1736 C.ar 1 UNK1 0.0519 4 C3 -1.2533 -1.3681 0.1961 C.ar 1 UNK1 0.0415 5 C4 -0.0156 -0.7235 0.1046 C.ar 1 UNK1 0.0813 6 C5 -0.0298 0.6868 -0.0228 C.ar 1 UNK1 0.0025 7 C6 1.1924 1.3699 -0.1179 C.ar 1 UNK1 -0.0327 8 C7 2.3841 0.6614 -0.0847 C.ar 1 UNK1 0.0596 9 C8 2.3190 -0.7108 0.0423 C.ar 1 UNK1 0.0466 10 N 1.1568 -1.4023 0.1352 N.ar 1 UNK1 -0.2528 11 Cl 3.8909 1.4717 -0.1982 Cl 1 UNK1 -0.0820 12 C9 -1.2620 -2.8216 0.3462 C.2 1 UNK1 0.0751 13 O -1.3124 -3.4389 1.3917 O.co2 1 UNK1 -0.5445 14 O1 -1.2782 -3.4162 -0.8602 O.co2 1 UNK1 -0.5445 15 Cl1 -3.9970 -1.4584 0.2911 Cl 1 UNK1 -0.0828 16 H -1.2364 2.4205 -0.1466 H 1 UNK1 0.0625 17 H1 -3.3462 1.2406 0.0259 H 1 UNK1 0.0632 18 H2 1.2043 2.3975 -0.2124 H 1 UNK1 0.0639 19 H3 3.2044 -1.2403 0.0680 H 1 UNK1 0.0844 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 6 7 ar 5 1 6 ar 6 5 6 ar 7 1 2 ar 8 2 3 ar 9 3 4 ar 10 4 5 ar 11 5 10 ar 12 3 15 1 13 4 12 1 14 12 14 ar 15 12 13 ar 16 8 11 1 17 1 16 1 18 2 17 1 19 7 18 1 20 9 19 1 @MOLECULE FDBD02456 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3174 -5.8551 -1.0487 C.3 1 UNK1 -0.0383 2 C1 10.5208 -4.6099 -0.8269 C.ar 1 UNK1 -0.0318 3 C2 9.1342 -4.6020 -0.9633 C.ar 1 UNK1 -0.0482 4 C3 8.4085 -3.4158 -0.7815 C.ar 1 UNK1 0.0014 5 C4 7.0097 -3.4063 -0.9147 C.ar 1 UNK1 -0.0511 6 C5 6.2911 -2.2272 -0.7363 C.ar 1 UNK1 -0.0421 7 C6 6.9666 -1.0518 -0.4219 C.ar 1 UNK1 0.0519 8 C7 8.3591 -1.0692 -0.2866 C.ar 1 UNK1 0.0415 9 C8 9.1137 -2.2327 -0.4657 C.ar 1 UNK1 0.0812 10 N 10.4623 -2.2421 -0.3507 N.ar 1 UNK1 -0.2540 11 C9 11.1303 -3.4031 -0.5338 C.ar 1 UNK1 0.0312 12 C10 9.0682 0.1696 0.0268 C.2 1 UNK1 0.0751 13 O 9.3754 1.0446 -0.7589 O.co2 1 UNK1 -0.5445 14 O1 9.2783 0.2689 1.3519 O.co2 1 UNK1 -0.5445 15 Cl 6.0271 0.3813 -0.2018 Cl 1 UNK1 -0.0828 16 H 12.3555 -5.6466 -0.8947 H 1 UNK1 0.0278 17 H1 11.1678 -6.2006 -2.0503 H 1 UNK1 0.0278 18 H2 10.9992 -6.6095 -0.3599 H 1 UNK1 0.0278 19 H3 8.6377 -5.4752 -1.1998 H 1 UNK1 0.0627 20 H4 6.5113 -4.2798 -1.1465 H 1 UNK1 0.0625 21 H5 5.2640 -2.2249 -0.8366 H 1 UNK1 0.0632 22 H6 12.1588 -3.3882 -0.4497 H 1 UNK1 0.0832 @BOND 1 2 11 ar 2 10 11 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 1 2 1 13 7 15 1 14 8 12 1 15 12 14 ar 16 12 13 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 11 22 1 @MOLECULE FDBD02466 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1929 -1.3064 0.1567 C.3 1 UNK1 0.0788 2 O 4.1869 -0.4024 0.6249 O.3 1 UNK1 -0.4951 3 C1 4.3453 0.7461 -0.0998 C.ar 1 UNK1 0.1205 4 C2 3.9748 0.9221 -1.4327 C.ar 1 UNK1 -0.0138 5 C3 4.2064 2.1479 -2.0701 C.ar 1 UNK1 0.0131 6 C4 4.8155 3.2059 -1.3823 C.ar 1 UNK1 0.2103 7 C5 5.1645 3.0290 -0.0388 C.ar 1 UNK1 0.0131 8 C6 4.9514 1.7986 0.5880 C.ar 1 UNK1 -0.0138 9 N 5.0242 4.4669 -2.0059 N.am 1 UNK1 -0.0896 10 C7 5.7560 4.5584 -3.2324 C.ar 1 UNK1 0.2368 11 C8 6.4607 3.4703 -3.7818 C.ar 1 UNK1 0.0119 12 C9 7.1356 3.5846 -4.9986 C.ar 1 UNK1 -0.0540 13 C10 7.1362 4.7954 -5.6789 C.ar 1 UNK1 -0.0409 14 C11 6.4899 5.8998 -5.1231 C.ar 1 UNK1 0.0727 15 C12 5.8128 5.8065 -3.8899 C.ar 1 UNK1 0.1540 16 N1 5.2420 6.9694 -3.3339 N.2 1 UNK1 -0.2268 17 C13 4.6068 6.8801 -2.2064 C.2 1 UNK1 0.2229 18 C14 4.0058 8.1550 -1.6732 C.2 1 UNK1 0.2086 19 O1 4.4695 8.6401 -0.6497 O.2 1 UNK1 -0.2889 20 C15 2.8607 8.7166 -2.4617 C.3 1 UNK1 0.1399 21 C16 1.7800 7.6801 -2.6580 C.2 1 UNK1 0.1511 22 O2 1.9193 6.7780 -3.4873 O.2 1 UNK1 -0.2962 23 C17 0.6345 7.6326 -1.6711 C.3 1 UNK1 0.0074 24 C18 0.1459 9.0270 -1.3157 C.3 1 UNK1 -0.0396 25 C19 1.2863 9.8808 -0.7882 C.3 1 UNK1 0.0074 26 C20 2.3360 9.9984 -1.8672 C.2 1 UNK1 0.1511 27 O3 2.7809 11.0960 -2.2024 O.2 1 UNK1 -0.2962 28 C21 4.4042 5.5892 -1.4645 C.2 1 UNK1 0.4431 29 O4 3.6595 5.6293 -0.4895 O.2 1 UNK1 -0.2116 30 Cl 6.5547 7.3924 -5.9984 Cl 1 UNK1 -0.0811 31 H 3.1591 -2.1625 0.7976 H 1 UNK1 0.0660 32 H1 3.4327 -1.6156 -0.8392 H 1 UNK1 0.0660 33 H2 2.2394 -0.8208 0.1596 H 1 UNK1 0.0660 34 H3 3.5294 0.1483 -1.9502 H 1 UNK1 0.0656 35 H4 3.9258 2.2729 -3.0553 H 1 UNK1 0.0684 36 H5 5.5810 3.8105 0.4912 H 1 UNK1 0.0684 37 H6 5.2448 1.6668 1.5686 H 1 UNK1 0.0656 38 H7 6.4787 2.5712 -3.2755 H 1 UNK1 0.0684 39 H8 7.6333 2.7706 -5.3919 H 1 UNK1 0.0620 40 H9 7.6123 4.8777 -6.5908 H 1 UNK1 0.0633 41 H10 3.2292 8.9751 -3.4324 H 1 UNK1 0.0538 42 H11 -0.1739 7.0808 -2.1034 H 1 UNK1 0.0342 43 H12 0.9826 7.1610 -0.7759 H 1 UNK1 0.0342 44 H13 -0.2626 9.4889 -2.1902 H 1 UNK1 0.0273 45 H14 -0.6012 8.9446 -0.5541 H 1 UNK1 0.0273 46 H15 0.9207 10.8534 -0.5329 H 1 UNK1 0.0342 47 H16 1.7079 9.4298 0.0857 H 1 UNK1 0.0342 @BOND 1 17 28 1 2 16 17 2 3 9 28 am 4 9 10 1 5 10 11 ar 6 10 15 ar 7 11 12 ar 8 12 13 ar 9 13 14 ar 10 14 15 ar 11 15 16 1 12 3 4 ar 13 4 5 ar 14 3 8 ar 15 7 8 ar 16 6 7 ar 17 5 6 ar 18 20 26 1 19 20 21 1 20 25 26 1 21 24 25 1 22 23 24 1 23 21 23 1 24 1 2 1 25 2 3 1 26 6 9 1 27 14 30 1 28 17 18 1 29 18 20 1 30 21 22 2 31 26 27 2 32 18 19 2 33 28 29 2 34 1 31 1 35 1 32 1 36 1 33 1 37 4 34 1 38 5 35 1 39 7 36 1 40 8 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 20 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 @MOLECULE FDBD02467 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0129 0.3309 1.2609 C.3 1 UNK1 -0.0379 2 C1 2.4551 0.3565 0.8205 C.ar 1 UNK1 -0.0245 3 C2 3.1620 -0.8493 0.8351 C.ar 1 UNK1 -0.0462 4 C3 4.4866 -0.9203 0.3872 C.ar 1 UNK1 0.0222 5 C4 5.1393 0.2475 -0.0893 C.ar 1 UNK1 -0.0299 6 C5 6.4835 0.0988 -0.7679 C.3 1 UNK1 -0.0386 7 C6 4.5070 1.5245 0.0588 C.ar 1 UNK1 0.0397 8 C7 3.1435 1.5405 0.4697 C.ar 1 UNK1 0.0996 9 S 2.2088 3.0700 0.5166 S.O2 1 UNK1 -0.0022 10 O 1.3255 3.0222 -0.6342 O.2 1 UNK1 -0.1693 11 O1 1.6868 3.2183 1.8615 O.2 1 UNK1 -0.1693 12 C8 3.3272 4.3989 0.2423 C.3 1 UNK1 0.0761 13 C9 4.4611 3.9837 -0.6594 C.3 1 UNK1 0.0258 14 C10 5.2786 2.8508 -0.0333 C.3 1 UNK1 0.2001 15 O2 5.5836 3.2234 1.3274 O.3 1 UNK1 -0.3423 16 C11 6.9913 3.0398 1.4625 C.3 1 UNK1 0.0747 17 C12 7.5037 3.3411 0.0838 C.3 1 UNK1 0.0747 18 O3 6.5015 2.7954 -0.7763 O.3 1 UNK1 -0.3423 19 C13 5.2208 -2.2166 0.5464 C.2 1 UNK1 0.1808 20 O4 6.4222 -2.2400 0.8003 O.2 1 UNK1 -0.2908 21 C14 4.4690 -3.4879 0.4596 C.3 1 UNK1 0.1381 22 C15 3.7321 -3.8439 -0.7734 C.2 1 UNK1 0.1510 23 O5 3.6860 -3.0655 -1.7235 O.2 1 UNK1 -0.2962 24 C16 3.0872 -5.2134 -0.8683 C.3 1 UNK1 0.0074 25 C17 2.8539 -5.8645 0.4856 C.3 1 UNK1 -0.0396 26 C18 4.1254 -5.8661 1.3156 C.3 1 UNK1 0.0074 27 C19 4.5480 -4.4445 1.5881 C.2 1 UNK1 0.1510 28 O6 4.9247 -4.0954 2.7024 O.2 1 UNK1 -0.2962 29 H 0.7217 -0.6772 1.4701 H 1 UNK1 0.0278 30 H1 0.3950 0.7262 0.4819 H 1 UNK1 0.0278 31 H2 0.8988 0.9255 2.1431 H 1 UNK1 0.0278 32 H3 2.6987 -1.7035 1.1826 H 1 UNK1 0.0628 33 H4 6.7695 -0.9323 -0.7706 H 1 UNK1 0.0278 34 H5 7.2160 0.6707 -0.2376 H 1 UNK1 0.0278 35 H6 6.4155 0.4528 -1.7754 H 1 UNK1 0.0278 36 H7 3.7279 4.7168 1.1822 H 1 UNK1 0.0506 37 H8 2.7940 5.1965 -0.2314 H 1 UNK1 0.0506 38 H9 5.1008 4.8251 -0.8260 H 1 UNK1 0.0337 39 H10 4.0495 3.6345 -1.5833 H 1 UNK1 0.0337 40 H11 7.4005 3.7180 2.1818 H 1 UNK1 0.0584 41 H12 7.2584 2.0630 1.8080 H 1 UNK1 0.0584 42 H13 7.6011 4.3962 -0.0650 H 1 UNK1 0.0584 43 H14 8.4746 2.9294 -0.0971 H 1 UNK1 0.0584 44 H15 3.5006 -3.0765 0.6544 H 1 UNK1 0.0537 45 H16 2.1438 -5.1108 -1.3627 H 1 UNK1 0.0342 46 H17 3.7608 -5.8435 -1.4106 H 1 UNK1 0.0342 47 H18 2.0952 -5.3211 1.0090 H 1 UNK1 0.0273 48 H19 2.5486 -6.8779 0.3282 H 1 UNK1 0.0273 49 H20 3.9457 -6.3690 2.2428 H 1 UNK1 0.0342 50 H21 4.9009 -6.3729 0.7801 H 1 UNK1 0.0342 @BOND 1 3 4 ar 2 2 3 ar 3 4 5 ar 4 5 7 ar 5 7 8 ar 6 7 14 1 7 2 8 ar 8 8 9 1 9 9 12 1 10 12 13 1 11 13 14 1 12 14 18 1 13 14 15 1 14 17 18 1 15 16 17 1 16 15 16 1 17 21 27 1 18 21 22 1 19 26 27 1 20 25 26 1 21 24 25 1 22 22 24 1 23 1 2 1 24 4 19 1 25 19 21 1 26 22 23 2 27 27 28 2 28 19 20 2 29 9 11 2 30 9 10 2 31 5 6 1 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 6 34 1 38 6 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 21 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 @MOLECULE FDBD02468 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3076 0.8195 0.7488 C.3 1 UNK1 0.0597 2 S 2.5350 -0.1714 -0.0674 S.O2 1 UNK1 -0.0024 3 O 1.9212 -0.9098 -1.1511 O.2 1 UNK1 -0.1695 4 O1 3.6637 0.7076 -0.3261 O.2 1 UNK1 -0.1695 5 C1 3.0713 -1.3447 1.1535 C.ar 1 UNK1 0.1308 6 C2 4.4327 -1.4282 1.4556 C.ar 1 UNK1 -0.0327 7 C3 4.8655 -2.2610 2.4908 C.ar 1 UNK1 -0.0516 8 C4 3.9381 -2.9306 3.3083 C.ar 1 UNK1 -0.0089 9 C5 2.5694 -2.8421 2.9969 C.ar 1 UNK1 0.0911 10 C6 2.1550 -2.1270 1.8555 C.ar 1 UNK1 0.1640 11 O2 0.8598 -2.2536 1.4081 O.3 1 UNK1 -0.4884 12 C7 0.7588 -3.4577 0.6089 C.3 1 UNK1 0.0943 13 C8 -0.6131 -4.0981 0.7703 C.3 1 UNK1 0.0326 14 C9 -1.7282 -3.2470 0.1859 C.3 1 UNK1 0.1624 15 O3 -1.5019 -3.0230 -1.2111 O.3 1 UNK1 -0.3489 16 C10 -2.8009 -3.1038 -1.7891 C.3 1 UNK1 0.0741 17 C11 -3.4640 -4.1691 -0.9608 C.3 1 UNK1 0.0741 18 O4 -2.9889 -3.9159 0.3628 O.3 1 UNK1 -0.3489 19 Cl 1.3336 -3.5231 4.0137 Cl 1 UNK1 -0.0791 20 C12 4.4189 -3.8056 4.4129 C.2 1 UNK1 -0.0924 21 O5 3.8239 -4.8567 4.6392 O.3 1 UNK1 -0.8229 22 C13 5.6275 -3.4622 5.2244 C.1 1 UNK1 -0.1428 23 C14 6.0074 -2.2121 5.5603 C.2 1 UNK1 0.1893 24 C15 7.1877 -1.9472 6.4602 C.3 1 UNK1 0.0172 25 C16 7.2265 -2.9907 7.5656 C.3 1 UNK1 -0.0424 26 C17 7.3164 -4.3893 6.9818 C.3 1 UNK1 -0.0397 27 C18 6.4706 -4.5907 5.7399 C.2 1 UNK1 -0.1242 28 O6 6.5388 -5.6564 5.1269 O.3 1 UNK1 -0.8265 29 O7 5.2975 -1.0951 5.1609 O.2 1 UNK1 -0.2843 30 H 1.7634 1.3642 1.5491 H 1 UNK1 0.0468 31 H1 0.5401 0.1853 1.1407 H 1 UNK1 0.0468 32 H2 0.8799 1.5060 0.0483 H 1 UNK1 0.0468 33 H3 5.1172 -0.8761 0.9155 H 1 UNK1 0.0638 34 H4 5.8763 -2.3859 2.6570 H 1 UNK1 0.0624 35 H5 1.5096 -4.1520 0.9236 H 1 UNK1 0.0698 36 H6 0.8989 -3.2000 -0.4201 H 1 UNK1 0.0698 37 H7 -0.8032 -4.2427 1.8133 H 1 UNK1 0.0347 38 H8 -0.6017 -5.0266 0.2386 H 1 UNK1 0.0347 39 H9 -1.7445 -2.3048 0.6928 H 1 UNK1 0.0910 40 H10 -3.3192 -2.1714 -1.7057 H 1 UNK1 0.0584 41 H11 -2.7875 -3.3259 -2.8357 H 1 UNK1 0.0584 42 H12 -4.5293 -4.0801 -1.0071 H 1 UNK1 0.0584 43 H13 -3.2373 -5.1583 -1.2999 H 1 UNK1 0.0584 44 H14 8.0908 -1.9993 5.8887 H 1 UNK1 0.0351 45 H15 7.0950 -0.9728 6.8926 H 1 UNK1 0.0351 46 H16 8.0803 -2.8136 8.1857 H 1 UNK1 0.0272 47 H17 6.3273 -2.9156 8.1407 H 1 UNK1 0.0272 48 H18 6.9936 -5.0868 7.7263 H 1 UNK1 0.0303 49 H19 8.3353 -4.5407 6.6922 H 1 UNK1 0.0303 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 25 26 1 8 24 25 1 9 26 27 1 10 22 27 2 11 22 23 0 12 23 24 1 13 14 18 1 14 14 15 1 15 17 18 1 16 16 17 1 17 15 16 1 18 1 2 1 19 2 5 1 20 8 20 1 21 20 22 2 22 23 29 2 23 27 28 0 24 20 21 0 25 9 19 1 26 10 11 1 27 11 12 1 28 12 13 1 29 13 14 1 30 2 4 2 31 2 3 2 32 1 30 1 33 1 31 1 34 1 32 1 35 6 33 1 36 7 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 17 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 @MOLECULE FDBD02469 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0583 -2.5912 3.8888 C.3 1 UNK1 0.0596 2 S 3.8464 -1.4510 3.2733 S.O2 1 UNK1 -0.0058 3 O 3.1975 -2.0508 2.1245 O.2 1 UNK1 -0.1696 4 O1 3.0753 -0.9529 4.3947 O.2 1 UNK1 -0.1696 5 C1 4.8246 -0.0937 2.6639 C.ar 1 UNK1 0.0901 6 C2 5.1054 0.9872 3.5050 C.ar 1 UNK1 -0.0361 7 C3 5.8618 2.0656 3.0300 C.ar 1 UNK1 -0.0472 8 C4 6.3508 2.0677 1.7152 C.ar 1 UNK1 0.0488 9 C5 6.0366 0.9799 0.8854 C.ar 1 UNK1 0.1384 10 C6 5.2684 -0.1016 1.3409 C.ar 1 UNK1 -0.0060 11 N 6.6087 0.8726 -0.4445 N.pl3 1 UNK1 0.0572 12 O2 5.8246 0.6995 -1.3853 O.2 1 UNK1 -0.1261 13 O3 7.8465 0.8579 -0.5107 O.2 1 UNK1 -0.1261 14 C7 7.1373 3.2289 1.2111 C.2 1 UNK1 0.1827 15 O4 6.9476 3.5879 0.0530 O.2 1 UNK1 -0.2908 16 C8 8.1322 3.9109 2.1259 C.3 1 UNK1 0.1381 17 C9 9.1574 2.9347 2.6522 C.2 1 UNK1 0.1510 18 O5 8.9436 2.2836 3.6762 O.2 1 UNK1 -0.2962 19 C10 10.3597 2.6450 1.7816 C.3 1 UNK1 0.0074 20 C11 10.9849 3.9380 1.2805 C.3 1 UNK1 -0.0396 21 C12 9.9696 4.8041 0.5489 C.3 1 UNK1 0.0074 22 C13 8.8045 5.0954 1.4683 C.2 1 UNK1 0.1510 23 O6 8.3931 6.2424 1.6399 O.2 1 UNK1 -0.2962 24 H 5.5492 -2.1655 4.7389 H 1 UNK1 0.0468 25 H1 5.7793 -2.7925 3.1243 H 1 UNK1 0.0468 26 H2 4.5773 -3.5033 4.1744 H 1 UNK1 0.0468 27 H3 4.7553 0.9903 4.4758 H 1 UNK1 0.0637 28 H4 6.0610 2.8648 3.6518 H 1 UNK1 0.0626 29 H5 5.0365 -0.8859 0.7115 H 1 UNK1 0.0659 30 H6 7.5720 4.2879 2.9559 H 1 UNK1 0.0537 31 H7 11.0842 2.1027 2.3525 H 1 UNK1 0.0342 32 H8 10.0428 2.0670 0.9388 H 1 UNK1 0.0342 33 H9 11.3695 4.4845 2.1162 H 1 UNK1 0.0273 34 H10 11.7674 3.6878 0.5949 H 1 UNK1 0.0273 35 H11 10.4308 5.7236 0.2543 H 1 UNK1 0.0342 36 H12 9.6192 4.2880 -0.3204 H 1 UNK1 0.0342 @BOND 1 6 7 ar 2 7 8 ar 3 5 6 ar 4 5 10 ar 5 9 10 ar 6 8 9 ar 7 16 22 1 8 16 17 1 9 21 22 1 10 20 21 1 11 19 20 1 12 17 19 1 13 1 2 1 14 2 5 1 15 8 14 1 16 14 16 1 17 17 18 2 18 22 23 2 19 14 15 2 20 9 11 1 21 11 13 2 22 11 12 2 23 2 4 2 24 2 3 2 25 1 24 1 26 1 25 1 27 1 26 1 28 6 27 1 29 7 28 1 30 10 29 1 31 16 30 1 32 19 31 1 33 19 32 1 34 20 33 1 35 20 34 1 36 21 35 1 37 21 36 1 @MOLECULE FDBD02470 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1741 1.8607 -0.2745 C.3 1 UNK1 0.0596 2 S 3.4785 1.4948 -0.6463 S.O2 1 UNK1 -0.0058 3 O 2.6480 2.0714 0.3928 O.2 1 UNK1 -0.1696 4 O1 3.2452 1.7987 -2.0442 O.2 1 UNK1 -0.1696 5 C1 3.3928 -0.2728 -0.4674 C.ar 1 UNK1 0.0893 6 C2 3.5598 -1.0900 -1.5879 C.ar 1 UNK1 -0.0361 7 C3 3.4749 -2.4765 -1.4458 C.ar 1 UNK1 -0.0480 8 C4 3.2275 -3.0428 -0.1851 C.ar 1 UNK1 0.0369 9 C5 3.0407 -2.2132 0.9301 C.ar 1 UNK1 0.0533 10 C6 3.1158 -0.8242 0.7862 C.ar 1 UNK1 -0.0179 11 Cl 2.7774 -2.8281 2.5223 Cl 1 UNK1 -0.0828 12 C7 3.1377 -4.5194 -0.0758 C.2 1 UNK1 0.1819 13 O2 2.1733 -5.0406 0.4770 O.2 1 UNK1 -0.2908 14 C8 4.2431 -5.3485 -0.6779 C.3 1 UNK1 0.1381 15 C9 4.9943 -6.0916 0.3962 C.2 1 UNK1 0.1510 16 O3 5.9120 -5.5427 1.0095 O.2 1 UNK1 -0.2962 17 C10 4.4982 -7.4621 0.7956 C.3 1 UNK1 0.0074 18 C11 4.1976 -8.2973 -0.4392 C.3 1 UNK1 -0.0396 19 C12 3.1776 -7.6118 -1.3341 C.3 1 UNK1 0.0074 20 C13 3.6891 -6.2517 -1.7494 C.2 1 UNK1 0.1510 21 O4 3.5429 -5.8375 -2.9012 O.2 1 UNK1 -0.2962 22 H 5.8036 1.4424 -1.0319 H 1 UNK1 0.0468 23 H1 5.4300 1.4390 0.6750 H 1 UNK1 0.0468 24 H2 5.3113 2.9214 -0.2424 H 1 UNK1 0.0468 25 H3 3.7445 -0.6724 -2.5134 H 1 UNK1 0.0637 26 H4 3.5943 -3.0866 -2.2696 H 1 UNK1 0.0625 27 H5 2.9674 -0.2095 1.6018 H 1 UNK1 0.0651 28 H6 4.9557 -4.7068 -1.1526 H 1 UNK1 0.0537 29 H7 5.2491 -7.9528 1.3790 H 1 UNK1 0.0342 30 H8 3.6008 -7.3533 1.3681 H 1 UNK1 0.0342 31 H9 5.1030 -8.4430 -0.9905 H 1 UNK1 0.0273 32 H10 3.7926 -9.2356 -0.1222 H 1 UNK1 0.0273 33 H11 3.0118 -8.2098 -2.2058 H 1 UNK1 0.0342 34 H12 2.2601 -7.4939 -0.7963 H 1 UNK1 0.0342 @BOND 1 6 7 ar 2 7 8 ar 3 5 6 ar 4 5 10 ar 5 9 10 ar 6 8 9 ar 7 14 20 1 8 14 15 1 9 19 20 1 10 18 19 1 11 17 18 1 12 15 17 1 13 1 2 1 14 2 5 1 15 8 12 1 16 12 14 1 17 15 16 2 18 20 21 2 19 12 13 2 20 9 11 1 21 2 4 2 22 2 3 2 23 1 22 1 24 1 23 1 25 1 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 14 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 @MOLECULE FDBD02471 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4706 1.6174 0.2190 C.3 1 UNK1 0.0596 2 S 3.4351 0.2534 -0.2369 S.O2 1 UNK1 -0.0055 3 O 2.0683 0.7369 -0.1921 O.2 1 UNK1 -0.1696 4 O1 4.0136 -0.3026 -1.4408 O.2 1 UNK1 -0.1696 5 C1 3.5849 -1.0000 1.0386 C.ar 1 UNK1 0.0946 6 C2 4.3390 -0.7095 2.1830 C.ar 1 UNK1 -0.0358 7 C3 4.4243 -1.6305 3.2240 C.ar 1 UNK1 -0.0480 8 C4 3.7382 -2.8466 3.1501 C.ar 1 UNK1 0.0373 9 C5 2.9833 -3.1563 2.0009 C.ar 1 UNK1 0.0586 10 C6 2.9402 -2.2573 0.8996 C.ar 1 UNK1 0.0218 11 C7 2.2941 -2.6746 -0.4084 C.3 1 UNK1 0.0760 12 O2 0.9739 -2.1592 -0.5567 O.3 1 UNK1 -0.3725 13 C8 0.4129 -2.6373 -1.7866 C.3 1 UNK1 0.0743 14 C9 -0.9777 -2.0719 -2.0655 C.3 1 UNK1 0.0820 15 C10 -1.0120 -0.5615 -2.2465 C.3 1 UNK1 -0.0224 16 C11 -2.1580 -0.3874 -3.2143 C.3 1 UNK1 -0.0270 17 C12 -1.9801 -1.5836 -4.1205 C.3 1 UNK1 0.0482 18 O3 -1.4826 -2.6444 -3.2945 O.3 1 UNK1 -0.3743 19 Cl 2.1432 -4.6767 1.9170 Cl 1 UNK1 -0.0824 20 C13 3.8368 -3.7668 4.3196 C.2 1 UNK1 0.1819 21 O4 2.8238 -4.2360 4.8320 O.2 1 UNK1 -0.2908 22 C14 5.2040 -4.0521 4.8939 C.3 1 UNK1 0.1381 23 C15 5.3112 -3.4827 6.2870 C.2 1 UNK1 0.1510 24 O5 5.5580 -2.2849 6.4548 O.2 1 UNK1 -0.2962 25 C16 4.9589 -4.3744 7.4542 C.3 1 UNK1 0.0074 26 C17 5.6320 -5.7266 7.2920 C.3 1 UNK1 -0.0396 27 C18 5.1910 -6.3967 6.0007 C.3 1 UNK1 0.0074 28 C19 5.5301 -5.5213 4.8166 C.2 1 UNK1 0.1510 29 O6 5.9680 -6.0092 3.7725 O.2 1 UNK1 -0.2962 30 H 5.4951 1.3091 0.2008 H 1 UNK1 0.0468 31 H1 4.2145 1.9458 1.2046 H 1 UNK1 0.0468 32 H2 4.3275 2.4208 -0.4731 H 1 UNK1 0.0468 33 H3 4.8345 0.1929 2.2550 H 1 UNK1 0.0637 34 H4 4.9972 -1.4143 4.0547 H 1 UNK1 0.0626 35 H5 2.2507 -3.7431 -0.4436 H 1 UNK1 0.0611 36 H6 2.8883 -2.2772 -1.2045 H 1 UNK1 0.0611 37 H7 0.3443 -3.7040 -1.7385 H 1 UNK1 0.0586 38 H8 1.0553 -2.3146 -2.5791 H 1 UNK1 0.0586 39 H9 -1.5667 -2.3194 -1.2072 H 1 UNK1 0.0619 40 H10 -0.0946 -0.1986 -2.6608 H 1 UNK1 0.0292 41 H11 -1.1337 -0.0200 -1.3317 H 1 UNK1 0.0292 42 H12 -3.1015 -0.4169 -2.7105 H 1 UNK1 0.0288 43 H13 -2.1528 0.5509 -3.7285 H 1 UNK1 0.0288 44 H14 -2.9174 -1.8614 -4.5555 H 1 UNK1 0.0560 45 H15 -1.3059 -1.3667 -4.9226 H 1 UNK1 0.0560 46 H16 5.9476 -3.5603 4.3022 H 1 UNK1 0.0537 47 H17 5.2928 -3.9184 8.3628 H 1 UNK1 0.0342 48 H18 3.8980 -4.5101 7.4868 H 1 UNK1 0.0342 49 H19 6.6931 -5.5903 7.2720 H 1 UNK1 0.0273 50 H20 5.3524 -6.3502 8.1153 H 1 UNK1 0.0273 51 H21 5.6929 -7.3364 5.9008 H 1 UNK1 0.0342 52 H22 4.1324 -6.5494 6.0303 H 1 UNK1 0.0342 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 22 28 1 8 22 23 1 9 27 28 1 10 26 27 1 11 25 26 1 12 23 25 1 13 14 18 1 14 14 15 1 15 17 18 1 16 16 17 1 17 15 16 1 18 1 2 1 19 2 5 1 20 8 20 1 21 20 22 1 22 23 24 2 23 28 29 2 24 20 21 2 25 9 19 1 26 10 11 1 27 11 12 1 28 12 13 1 29 13 14 1 30 2 4 2 31 2 3 2 32 1 30 1 33 1 31 1 34 1 32 1 35 6 33 1 36 7 34 1 37 11 35 1 38 11 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 22 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 @MOLECULE FDBD02472 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0775 0.5880 -1.2977 C.3 1 UNK1 0.0596 2 S 2.8168 0.3198 -0.0861 S.O2 1 UNK1 -0.0055 3 O 2.7935 1.4872 0.7747 O.2 1 UNK1 -0.1696 4 O1 1.5977 -0.0877 -0.7552 O.2 1 UNK1 -0.1696 5 C1 3.4031 -1.0401 0.9348 C.ar 1 UNK1 0.0946 6 C2 4.2083 -0.6644 2.0172 C.ar 1 UNK1 -0.0358 7 C3 4.5665 -1.5927 2.9878 C.ar 1 UNK1 -0.0480 8 C4 4.0780 -2.9025 2.9383 C.ar 1 UNK1 0.0373 9 C5 3.2888 -3.2986 1.8354 C.ar 1 UNK1 0.0586 10 C6 2.9812 -2.3831 0.7849 C.ar 1 UNK1 0.0218 11 C7 2.3018 -2.8561 -0.4814 C.3 1 UNK1 0.0762 12 O2 3.2018 -2.5797 -1.5596 O.3 1 UNK1 -0.3662 13 C8 2.8374 -3.2814 -2.7618 C.3 1 UNK1 0.1430 14 C9 3.8003 -3.0161 -3.9233 C.3 1 UNK1 0.4128 15 F 4.4001 -4.1612 -4.3251 F 1 UNK1 -0.1682 16 F1 3.1420 -2.5102 -4.9919 F 1 UNK1 -0.1682 17 F2 4.7780 -2.1398 -3.5997 F 1 UNK1 -0.1682 18 Cl 2.6011 -4.8980 1.8063 Cl 1 UNK1 -0.0824 19 C10 4.4510 -3.8351 4.0540 C.2 1 UNK1 0.1819 20 O3 4.7571 -5.0024 3.8200 O.2 1 UNK1 -0.2908 21 C11 4.5397 -3.2890 5.4628 C.3 1 UNK1 0.1381 22 C12 3.7380 -4.1184 6.4385 C.2 1 UNK1 0.1510 23 O4 2.5118 -4.0000 6.4961 O.2 1 UNK1 -0.2962 24 C13 4.4461 -5.1770 7.2562 C.3 1 UNK1 0.0074 25 C14 5.7928 -4.6758 7.7525 C.3 1 UNK1 -0.0396 26 C15 6.6628 -4.2592 6.5825 C.3 1 UNK1 0.0074 27 C16 5.9885 -3.1233 5.8587 C.2 1 UNK1 0.1510 28 O5 6.6347 -2.1372 5.4979 O.2 1 UNK1 -0.2962 29 H 4.1260 -0.2552 -1.9547 H 1 UNK1 0.0468 30 H1 5.0209 0.7140 -0.8089 H 1 UNK1 0.0468 31 H2 3.8481 1.4674 -1.8624 H 1 UNK1 0.0468 32 H3 4.5386 0.3102 2.0949 H 1 UNK1 0.0637 33 H4 5.1996 -1.3126 3.7531 H 1 UNK1 0.0626 34 H5 1.3817 -2.3292 -0.6250 H 1 UNK1 0.0611 35 H6 2.0739 -3.9002 -0.4287 H 1 UNK1 0.0611 36 H7 1.8562 -2.9706 -3.0542 H 1 UNK1 0.0650 37 H8 2.8761 -4.3287 -2.5460 H 1 UNK1 0.0650 38 H9 4.0912 -2.3179 5.4907 H 1 UNK1 0.0537 39 H10 3.8372 -5.4339 8.0977 H 1 UNK1 0.0342 40 H11 4.6100 -6.0328 6.6352 H 1 UNK1 0.0342 41 H12 5.6410 -3.8349 8.3965 H 1 UNK1 0.0273 42 H13 6.2819 -5.4632 8.2870 H 1 UNK1 0.0273 43 H14 7.6193 -3.9404 6.9408 H 1 UNK1 0.0342 44 H15 6.7984 -5.0859 5.9169 H 1 UNK1 0.0342 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 21 27 1 8 21 22 1 9 26 27 1 10 25 26 1 11 24 25 1 12 22 24 1 13 1 2 1 14 2 5 1 15 8 19 1 16 19 21 1 17 22 23 2 18 27 28 2 19 19 20 2 20 9 18 1 21 10 11 1 22 11 12 1 23 12 13 1 24 13 14 1 25 14 17 1 26 14 16 1 27 14 15 1 28 2 4 2 29 2 3 2 30 1 29 1 31 1 30 1 32 1 31 1 33 6 32 1 34 7 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 13 37 1 39 21 38 1 40 24 39 1 41 24 40 1 42 25 41 1 43 25 42 1 44 26 43 1 45 26 44 1 @MOLECULE FDBD02473 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8095 1.3803 0.6195 C.3 1 UNK1 -0.0423 2 C1 2.9649 -0.1225 0.7382 C.3 1 UNK1 0.1004 3 S 4.4523 -0.5537 1.6236 S.O2 1 UNK1 0.1204 4 O 5.5918 -0.1285 0.8378 O.2 1 UNK1 -0.1368 5 O1 4.2861 -0.1552 3.0080 O.2 1 UNK1 -0.1368 6 O2 4.2849 -2.1719 1.5037 O.3 1 UNK1 -0.3461 7 C2 5.2500 -3.0387 1.9558 C.ar 1 UNK1 0.1569 8 C3 5.1232 -4.3643 1.4983 C.ar 1 UNK1 -0.0136 9 C4 6.0386 -5.3468 1.8847 C.ar 1 UNK1 -0.0161 10 C5 7.0542 -4.9777 2.7402 C.ar 1 UNK1 0.1245 11 C6 7.1931 -3.6752 3.1979 C.ar 1 UNK1 0.0067 12 C7 6.2949 -2.6890 2.8165 C.ar 1 UNK1 -0.0098 13 C8 8.4216 -3.5813 4.0422 C.3 1 UNK1 0.0277 14 C9 9.5790 -2.9810 3.2344 C.3 1 UNK1 -0.0525 15 C10 8.2259 -2.8171 5.3504 C.3 1 UNK1 -0.0525 16 C11 8.6318 -5.0904 4.2882 C.3 1 UNK1 0.0988 17 O3 8.0239 -5.8306 3.1997 O.3 1 UNK1 -0.4908 18 H 1.9102 1.6047 0.0849 H 1 UNK1 0.0246 19 H1 3.6482 1.7851 0.0926 H 1 UNK1 0.0246 20 H2 2.7603 1.8121 1.5973 H 1 UNK1 0.0246 21 H3 3.0083 -0.5468 -0.2431 H 1 UNK1 0.0533 22 H4 2.1263 -0.5065 1.2805 H 1 UNK1 0.0533 23 H5 4.3439 -4.6135 0.8693 H 1 UNK1 0.0656 24 H6 5.9569 -6.3164 1.5410 H 1 UNK1 0.0655 25 H7 6.3956 -1.7210 3.1597 H 1 UNK1 0.0659 26 H8 9.7000 -3.5290 2.3234 H 1 UNK1 0.0239 27 H9 10.4809 -3.0378 3.8073 H 1 UNK1 0.0239 28 H10 9.3635 -1.9575 3.0090 H 1 UNK1 0.0239 29 H11 7.4155 -3.2502 5.8987 H 1 UNK1 0.0239 30 H12 8.0038 -1.7927 5.1353 H 1 UNK1 0.0239 31 H13 9.1213 -2.8731 5.9335 H 1 UNK1 0.0239 32 H14 8.1740 -5.3711 5.2137 H 1 UNK1 0.0705 33 H15 9.6782 -5.3085 4.3363 H 1 UNK1 0.0705 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 11 13 1 6 10 11 ar 7 13 16 1 8 16 17 1 9 10 17 1 10 9 10 ar 11 1 2 1 12 2 3 1 13 3 6 1 14 6 7 1 15 13 15 1 16 13 14 1 17 3 5 2 18 3 4 2 19 1 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 2 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBD02474 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3650 1.8207 0.7109 C.3 1 UNK1 -0.0414 2 C1 2.6498 1.8762 -0.0923 C.3 1 UNK1 0.0489 3 O 3.3994 0.7001 0.1922 O.3 1 UNK1 -0.3411 4 C2 4.6416 0.6552 -0.5246 C.3 1 UNK1 0.2110 5 C3 5.4035 -0.6740 -0.2348 C.3 1 UNK1 0.0560 6 C4 6.2910 -1.0639 -1.4277 C.3 1 UNK1 -0.0499 7 C5 4.4953 -1.8424 0.1521 C.3 1 UNK1 -0.0499 8 C6 6.2649 -0.1793 0.8861 C.ar 1 UNK1 0.0095 9 C7 6.9910 -0.8817 1.8375 C.ar 1 UNK1 -0.0097 10 C8 7.7339 -0.1563 2.7736 C.ar 1 UNK1 0.1569 11 C9 7.7643 1.2506 2.7163 C.ar 1 UNK1 -0.0136 12 C10 7.0393 1.9456 1.7454 C.ar 1 UNK1 -0.0160 13 C11 6.2867 1.2080 0.8577 C.ar 1 UNK1 0.1280 14 O1 5.5091 1.7524 -0.1310 O.3 1 UNK1 -0.4624 15 O2 8.4734 -0.7085 3.7906 O.3 1 UNK1 -0.3463 16 S 8.4650 -2.3075 4.1078 S.O2 1 UNK1 0.1178 17 O3 7.1303 -2.7297 4.4809 O.2 1 UNK1 -0.1370 18 O4 9.2317 -3.0042 3.0936 O.2 1 UNK1 -0.1370 19 C12 9.4449 -2.2324 5.5848 C.3 1 UNK1 0.0920 20 H 0.7828 2.6965 0.5134 H 1 UNK1 0.0252 21 H1 1.5983 1.7752 1.7542 H 1 UNK1 0.0252 22 H2 0.8072 0.9512 0.4319 H 1 UNK1 0.0252 23 H3 3.2140 2.7420 0.1851 H 1 UNK1 0.0558 24 H4 2.4313 1.9330 -1.1382 H 1 UNK1 0.0558 25 H5 4.4023 0.7271 -1.5650 H 1 UNK1 0.1065 26 H6 6.9208 -0.2391 -1.6883 H 1 UNK1 0.0240 27 H7 5.6734 -1.3190 -2.2634 H 1 UNK1 0.0240 28 H8 6.8966 -1.9050 -1.1618 H 1 UNK1 0.0240 29 H9 3.8833 -1.5586 0.9826 H 1 UNK1 0.0240 30 H10 5.0952 -2.6860 0.4229 H 1 UNK1 0.0240 31 H11 3.8721 -2.1000 -0.6786 H 1 UNK1 0.0240 32 H12 6.9828 -1.9135 1.8536 H 1 UNK1 0.0659 33 H13 8.3302 1.7755 3.4013 H 1 UNK1 0.0656 34 H14 7.0664 2.9760 1.6947 H 1 UNK1 0.0655 35 H15 10.4388 -1.9222 5.3381 H 1 UNK1 0.0499 36 H16 9.4762 -3.1995 6.0416 H 1 UNK1 0.0499 37 H17 9.0108 -1.5303 6.2655 H 1 UNK1 0.0499 @BOND 1 10 11 ar 2 11 12 ar 3 9 10 ar 4 8 9 ar 5 5 8 1 6 8 13 ar 7 4 5 1 8 4 14 1 9 13 14 1 10 12 13 ar 11 1 2 1 12 2 3 1 13 3 4 1 14 10 15 1 15 15 16 1 16 16 19 1 17 16 18 2 18 16 17 2 19 5 7 1 20 5 6 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 4 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 19 35 1 37 19 36 1 38 19 37 1 @MOLECULE FDBD02475 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1784 -0.8669 0.3375 C.ar 1 UNK1 -0.0589 2 C1 -2.1648 0.5144 0.5565 C.ar 1 UNK1 -0.0369 3 C2 -0.9813 1.2619 0.4249 C.ar 1 UNK1 0.1126 4 C3 0.2016 0.6121 0.0602 C.ar 1 UNK1 0.2373 5 C4 0.1601 -0.7762 -0.1400 C.ar 1 UNK1 0.0936 6 C5 -1.0041 -1.5233 -0.0104 C.ar 1 UNK1 -0.0413 7 S 1.7527 -1.4314 -0.5495 S.3 1 UNK1 0.0308 8 C6 2.4858 0.1671 -0.4320 C.2 1 UNK1 0.4507 9 O 3.6807 0.3588 -0.5936 O.2 1 UNK1 -0.2071 10 N 1.5154 1.1214 -0.1502 N.am 1 UNK1 -0.1177 11 C7 1.9283 2.5013 0.0184 C.3 1 UNK1 0.1878 12 C8 2.2069 2.9041 1.4586 C.2 1 UNK1 0.1066 13 O1 2.5431 4.0210 1.8244 O.co2 1 UNK1 -0.5437 14 O2 2.0792 1.9134 2.3644 O.co2 1 UNK1 -0.5437 15 Cl -1.1187 2.9471 0.7587 Cl 1 UNK1 -0.0767 16 H -3.0584 -1.3973 0.4340 H 1 UNK1 0.0618 17 H1 -3.0399 0.9940 0.8196 H 1 UNK1 0.0634 18 H2 -0.9969 -2.5430 -0.1690 H 1 UNK1 0.0631 19 H3 1.1511 3.1315 -0.3607 H 1 UNK1 0.1092 20 H4 2.8510 2.6102 -0.5123 H 1 UNK1 0.1092 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 8 10 am 8 7 8 1 9 5 7 1 10 5 6 ar 11 3 15 1 12 8 9 2 13 10 11 1 14 11 12 1 15 12 14 ar 16 12 13 ar 17 1 16 1 18 2 17 1 19 6 18 1 20 11 19 1 21 11 20 1 @MOLECULE FDBD02476 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0015 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3022 3 C1 0.5851 -0.6645 -1.0180 C.2 1 UNK1 0.3051 4 O 1.0945 -0.0446 -1.9314 O.2 1 UNK1 -0.2525 5 N1 0.6034 -2.0121 -1.0254 N.am 1 UNK1 -0.2485 6 C2 1.2025 -2.6908 -2.0736 C.ar 1 UNK1 0.1666 7 N2 1.7730 -2.1294 -3.0827 N.ar 1 UNK1 -0.2245 8 C3 2.3135 -2.9261 -4.0257 C.ar 1 UNK1 0.0803 9 C4 2.9852 -2.5608 -5.2117 C.ar 1 UNK1 -0.0351 10 C5 3.4719 -3.5233 -6.0594 C.ar 1 UNK1 -0.0597 11 C6 3.3118 -4.8697 -5.7655 C.ar 1 UNK1 -0.0606 12 C7 2.6597 -5.2499 -4.6139 C.ar 1 UNK1 -0.0458 13 C8 2.1594 -4.2863 -3.7414 C.ar 1 UNK1 0.0408 14 S 1.2988 -4.4408 -2.2117 S.2 1 UNK1 -0.0520 15 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0426 16 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0426 17 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0426 18 H3 -0.4044 -0.4986 0.7308 H 1 UNK1 0.1499 19 H4 0.1969 -2.5067 -0.2966 H 1 UNK1 0.1583 20 H5 3.1166 -1.5165 -5.4539 H 1 UNK1 0.0639 21 H6 3.9841 -3.2303 -6.9639 H 1 UNK1 0.0618 22 H7 3.6982 -5.6194 -6.4401 H 1 UNK1 0.0618 23 H8 2.5359 -6.2984 -4.3865 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 am 6 2 18 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 19 1 11 6 14 ar 12 6 7 ar 13 7 8 ar 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 22 1 22 12 13 ar 23 12 23 1 24 13 14 ar @MOLECULE FDBD02477 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4592 -0.5879 -3.1139 C.3 1 UNK1 -0.0224 2 C1 1.8680 -0.1088 -1.7251 C.3 1 UNK1 0.1363 3 C2 0.6274 -0.0494 -0.8406 C.2 1 UNK1 0.0817 4 O 0.2842 -0.8328 0.0301 O.co2 1 UNK1 -0.5460 5 O1 -0.1360 1.0379 -1.0968 O.co2 1 UNK1 -0.5460 6 O2 2.7810 -1.0384 -1.1385 O.3 1 UNK1 -0.4833 7 C3 4.0987 -0.9675 -1.4889 C.ar 1 UNK1 0.1217 8 C4 4.7745 0.1712 -1.9244 C.ar 1 UNK1 -0.0164 9 C5 6.1330 0.0969 -2.2542 C.ar 1 UNK1 -0.0158 10 C6 6.8223 -1.1131 -2.1551 C.ar 1 UNK1 0.1311 11 C7 6.1621 -2.2358 -1.6586 C.ar 1 UNK1 -0.0158 12 C8 4.8049 -2.1621 -1.3364 C.ar 1 UNK1 -0.0164 13 O3 8.1493 -1.0819 -2.5066 O.3 1 UNK1 -0.4326 14 C9 8.7670 -2.1072 -3.1024 C.ar 1 UNK1 0.2627 15 N 8.1828 -3.2380 -3.4307 N.ar 1 UNK1 -0.2057 16 C10 9.0943 -4.0970 -4.0076 C.ar 1 UNK1 0.0821 17 C11 8.8243 -5.4118 -4.4372 C.ar 1 UNK1 -0.0337 18 C12 9.8451 -6.1773 -5.0091 C.ar 1 UNK1 -0.0413 19 C13 11.1191 -5.6397 -5.1613 C.ar 1 UNK1 0.0422 20 C14 11.4162 -4.3390 -4.7445 C.ar 1 UNK1 -0.0274 21 C15 10.3841 -3.5867 -4.1595 C.ar 1 UNK1 0.0439 22 S 10.4243 -1.9867 -3.5233 S.2 1 UNK1 -0.0289 23 Cl 12.3599 -6.5980 -5.8743 Cl 1 UNK1 -0.0835 24 H 2.3228 -0.6335 -3.7440 H 1 UNK1 0.0269 25 H1 0.7485 0.0942 -3.5317 H 1 UNK1 0.0269 26 H2 1.0194 -1.5606 -3.0405 H 1 UNK1 0.0269 27 H3 2.3283 0.8536 -1.8081 H 1 UNK1 0.0793 28 H4 4.2730 1.0697 -2.0038 H 1 UNK1 0.0655 29 H5 6.6291 0.9437 -2.5733 H 1 UNK1 0.0655 30 H6 6.6759 -3.1214 -1.5291 H 1 UNK1 0.0655 31 H7 4.3186 -3.0004 -0.9816 H 1 UNK1 0.0655 32 H8 7.8774 -5.8079 -4.3302 H 1 UNK1 0.0639 33 H9 9.6531 -7.1428 -5.3188 H 1 UNK1 0.0633 34 H10 12.3624 -3.9444 -4.8626 H 1 UNK1 0.0644 @BOND 1 18 19 ar 2 19 20 ar 3 17 18 ar 4 16 17 ar 5 15 16 ar 6 16 21 ar 7 14 15 ar 8 14 22 ar 9 21 22 ar 10 20 21 ar 11 7 8 ar 12 8 9 ar 13 7 12 ar 14 11 12 ar 15 10 11 ar 16 9 10 ar 17 1 2 1 18 2 6 1 19 6 7 1 20 10 13 1 21 13 14 1 22 19 23 1 23 2 3 1 24 3 5 ar 25 3 4 ar 26 1 24 1 27 1 25 1 28 1 26 1 29 2 27 1 30 8 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 17 32 1 35 18 33 1 36 20 34 1 @MOLECULE FDBD02478 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0015 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3020 3 C1 0.5851 -0.6645 -1.0180 C.2 1 UNK1 0.3075 4 O 1.0945 -0.0446 -1.9314 O.2 1 UNK1 -0.2523 5 N1 0.6034 -2.0121 -1.0254 N.am 1 UNK1 -0.2374 6 C2 -0.0105 -2.7591 0.0753 C.3 1 UNK1 0.0116 7 C3 1.2025 -2.6908 -2.0736 C.ar 1 UNK1 0.1690 8 N2 1.7730 -2.1294 -3.0827 N.ar 1 UNK1 -0.2244 9 C4 2.3135 -2.9261 -4.0257 C.ar 1 UNK1 0.0803 10 C5 2.9852 -2.5608 -5.2117 C.ar 1 UNK1 -0.0351 11 C6 3.4719 -3.5233 -6.0594 C.ar 1 UNK1 -0.0597 12 C7 3.3118 -4.8697 -5.7655 C.ar 1 UNK1 -0.0606 13 C8 2.6597 -5.2499 -4.6139 C.ar 1 UNK1 -0.0458 14 C9 2.1594 -4.2863 -3.7414 C.ar 1 UNK1 0.0408 15 S 1.2988 -4.4408 -2.2117 S.2 1 UNK1 -0.0518 16 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0426 17 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0426 18 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0426 19 H3 -0.4044 -0.4986 0.7308 H 1 UNK1 0.1499 20 H4 -1.0575 -2.9537 -0.1571 H 1 UNK1 0.0434 21 H5 0.5139 -3.7052 0.2092 H 1 UNK1 0.0434 22 H6 0.0554 -2.1741 0.9926 H 1 UNK1 0.0434 23 H7 3.1166 -1.5165 -5.4539 H 1 UNK1 0.0639 24 H8 3.9841 -3.2303 -6.9639 H 1 UNK1 0.0618 25 H9 3.6982 -5.6194 -6.4401 H 1 UNK1 0.0618 26 H10 2.5359 -6.2984 -4.3865 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 am 6 2 19 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 7 1 11 6 20 1 12 6 21 1 13 6 22 1 14 7 15 ar 15 7 8 ar 16 8 9 ar 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 26 1 27 14 15 ar @MOLECULE FDBD02479 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3502 -0.9920 -0.2237 C.3 1 UNK1 -0.0575 2 C1 2.5706 -0.0809 0.0051 C.3 1 UNK1 -0.0065 3 C2 2.1462 1.0613 0.9510 C.3 1 UNK1 -0.0575 4 C3 3.6842 -0.8884 0.6969 C.3 1 UNK1 -0.0575 5 C4 3.0751 0.4282 -1.3337 C.3 1 UNK1 0.1235 6 C5 3.1758 1.6937 -1.7513 C.3 1 UNK1 0.0846 7 C6 3.6658 1.5137 -3.1217 C.2 1 UNK1 0.3244 8 N 3.7879 2.3798 -4.0708 N.am 1 UNK1 0.0648 9 C7 3.4291 3.6796 -3.8608 C.2 1 UNK1 0.5413 10 O 2.5338 4.0896 -3.1342 O.2 1 UNK1 -0.1977 11 O1 4.2089 4.4836 -4.6341 O.3 1 UNK1 -0.4328 12 C8 3.9097 5.8721 -4.5189 C.3 1 UNK1 0.0856 13 N1 3.9945 0.1945 -3.3220 N.4 1 UNK1 -0.1311 14 O2 3.4605 -0.5462 -2.2640 O.3 1 UNK1 -0.1907 15 H 1.6213 -1.7936 -0.8785 H 1 UNK1 0.0236 16 H1 0.5583 -0.4234 -0.6648 H 1 UNK1 0.0236 17 H2 1.0230 -1.3920 0.7133 H 1 UNK1 0.0236 18 H3 1.3713 1.6371 0.4897 H 1 UNK1 0.0236 19 H4 2.9881 1.6910 1.1500 H 1 UNK1 0.0236 20 H5 1.7849 0.6481 1.8695 H 1 UNK1 0.0236 21 H6 3.9948 -1.6880 0.0573 H 1 UNK1 0.0236 22 H7 3.3142 -1.2906 1.6168 H 1 UNK1 0.0236 23 H8 4.5174 -0.2477 0.8973 H 1 UNK1 0.0236 24 H9 2.9229 1.1293 -0.5398 H 1 UNK1 0.0654 25 H10 3.8727 2.2467 -1.1569 H 1 UNK1 0.0415 26 H11 2.2631 2.2481 -1.6846 H 1 UNK1 0.0415 27 H12 4.5633 6.4318 -5.1549 H 1 UNK1 0.0662 28 H13 4.0464 6.1834 -3.5044 H 1 UNK1 0.0662 29 H14 2.8947 6.0437 -4.8110 H 1 UNK1 0.0662 30 H15 4.5141 -0.1651 -4.0770 H 1 UNK1 0.3480 @BOND 1 5 6 1 2 6 7 1 3 5 14 1 4 13 14 1 5 7 13 1 6 1 2 1 7 2 5 1 8 7 8 2 9 8 9 1 10 9 11 1 11 11 12 1 12 9 10 2 13 2 4 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 12 27 1 28 12 28 1 29 12 29 1 30 13 30 1 @MOLECULE FDBD02480 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4099 -3.0730 1.9962 C.3 1 UNK1 -0.0636 2 C1 -0.2625 -2.5984 3.4433 C.3 1 UNK1 -0.0361 3 C2 -1.6396 -2.2395 4.0050 C.3 1 UNK1 0.0394 4 C3 -1.5090 -1.8845 5.4875 C.3 1 UNK1 0.0411 5 Cl -3.1318 -1.4615 6.1495 Cl 1 UNK1 -0.1235 6 N -2.1811 -1.0913 3.2738 N.am 1 UNK1 -0.2768 7 C4 -3.5137 -0.8990 3.2124 C.2 1 UNK1 0.4058 8 O -4.2660 -1.6781 3.7635 O.2 1 UNK1 -0.2260 9 O1 -4.0115 0.1565 2.5402 O.3 1 UNK1 -0.4115 10 C5 -5.3641 0.2354 2.4293 C.ar 1 UNK1 0.1350 11 C6 -5.9667 0.1180 1.1846 C.ar 1 UNK1 -0.0191 12 C7 -7.3414 0.1980 1.0703 C.ar 1 UNK1 -0.0565 13 C8 -8.1203 0.3951 2.1943 C.ar 1 UNK1 -0.0401 14 C9 -7.5226 0.5133 3.4424 C.ar 1 UNK1 0.0399 15 C10 -6.1423 0.4275 3.5597 C.ar 1 UNK1 0.0022 16 N1 -8.3115 0.7135 4.5809 N.am 1 UNK1 -0.2511 17 C11 -7.7946 1.3377 5.6577 C.2 1 UNK1 0.4043 18 O2 -6.6824 1.8241 5.6022 O.2 1 UNK1 -0.2261 19 O3 -8.5104 1.4223 6.7950 O.3 1 UNK1 -0.4535 20 C12 -7.8908 2.1087 7.9144 C.3 1 UNK1 0.0833 21 H 0.5712 -3.3287 1.5960 H 1 UNK1 0.0230 22 H1 -1.0549 -3.9511 1.9657 H 1 UNK1 0.0230 23 H2 -0.8509 -2.2772 1.3960 H 1 UNK1 0.0230 24 H3 0.1786 -3.3942 4.0435 H 1 UNK1 0.0281 25 H4 0.3825 -1.7203 3.4738 H 1 UNK1 0.0281 26 H5 -2.3109 -3.0909 3.8931 H 1 UNK1 0.0511 27 H6 -1.1061 -2.7388 6.0315 H 1 UNK1 0.0448 28 H7 -0.8377 -1.0330 5.5995 H 1 UNK1 0.0448 29 H8 -1.5806 -0.4694 2.8339 H 1 UNK1 0.1523 30 H9 -5.3604 -0.0358 0.3042 H 1 UNK1 0.0654 31 H10 -7.8078 0.1067 0.1005 H 1 UNK1 0.0619 32 H11 -9.1946 0.4577 2.1023 H 1 UNK1 0.0636 33 H12 -5.6751 0.5191 4.5291 H 1 UNK1 0.0673 34 H13 -9.2304 0.4029 4.5950 H 1 UNK1 0.1582 35 H14 -7.6678 3.1374 7.6315 H 1 UNK1 0.0661 36 H15 -8.5724 2.1054 8.7650 H 1 UNK1 0.0661 37 H16 -6.9670 1.5985 8.1871 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 6 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 6 7 am 15 6 29 1 16 7 8 2 17 7 9 1 18 9 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 30 1 23 12 13 ar 24 12 31 1 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 16 1 29 15 33 1 30 16 17 am 31 16 34 1 32 17 18 2 33 17 19 1 34 19 20 1 35 20 35 1 36 20 36 1 37 20 37 1 @MOLECULE FDBD02481 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0032 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.2842 3 C1 -1.1558 -0.6938 0.0094 C.2 1 UNK1 0.4003 4 O -2.2162 -0.1006 0.0227 O.2 1 UNK1 -0.2265 5 O1 -1.1376 -2.0400 0.0020 O.3 1 UNK1 -0.4456 6 C2 -2.4222 -2.7167 0.0106 C.3 1 UNK1 0.1192 7 C3 -2.2045 -4.2079 0.0005 C.ar 1 UNK1 -0.0088 8 C4 -2.1105 -4.8843 -1.2017 C.ar 1 UNK1 -0.0539 9 C5 -1.9113 -6.2519 -1.2124 C.ar 1 UNK1 -0.0416 10 C6 -1.8054 -6.9448 -0.0196 C.ar 1 UNK1 0.0593 11 C7 -1.8991 -6.2674 1.1842 C.ar 1 UNK1 0.0596 12 C8 -2.0933 -4.8977 1.1929 C.ar 1 UNK1 -0.0356 13 Cl -1.7670 -7.1355 2.6817 Cl 1 UNK1 -0.0820 14 Cl1 -1.5558 -8.6627 -0.0324 Cl 1 UNK1 -0.0820 15 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0427 16 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0427 17 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0427 18 H3 0.8486 -0.4776 -0.0086 H 1 UNK1 0.1517 19 H4 -2.9746 -2.4362 0.9074 H 1 UNK1 0.0749 20 H5 -2.9916 -2.4267 -0.8724 H 1 UNK1 0.0749 21 H6 -2.1931 -4.3437 -2.1330 H 1 UNK1 0.0622 22 H7 -1.8387 -6.7797 -2.1518 H 1 UNK1 0.0633 23 H8 -2.1665 -4.3686 2.1316 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 am 6 2 18 1 7 3 4 2 8 3 5 1 9 5 6 1 10 6 7 1 11 6 19 1 12 6 20 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 14 1 21 11 12 ar 22 11 13 1 23 12 23 1 @MOLECULE FDBD02482 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7540 -4.2186 -0.3462 C.3 1 UNK1 -0.0441 2 C1 1.0213 -3.8941 -1.6496 C.3 1 UNK1 0.0293 3 C2 1.5828 -4.7597 -2.7794 C.3 1 UNK1 -0.0441 4 C3 -0.4718 -4.1819 -1.4805 C.3 1 UNK1 -0.0441 5 N 1.2119 -2.4791 -1.9777 N.am 1 UNK1 -0.2760 6 C4 2.4541 -1.9940 -2.1730 C.2 1 UNK1 0.4060 7 O 3.4159 -2.7303 -2.0769 O.2 1 UNK1 -0.2260 8 O1 2.6292 -0.6932 -2.4746 O.3 1 UNK1 -0.4115 9 C5 3.9102 -0.2459 -2.5571 C.ar 1 UNK1 0.1350 10 C6 4.3823 0.6816 -1.6388 C.ar 1 UNK1 -0.0191 11 C7 5.6841 1.1372 -1.7213 C.ar 1 UNK1 -0.0565 12 C8 6.5198 0.6716 -2.7182 C.ar 1 UNK1 -0.0402 13 C9 6.0528 -0.2565 -3.6398 C.ar 1 UNK1 0.0382 14 C10 4.7473 -0.7199 -3.5546 C.ar 1 UNK1 0.0021 15 N1 6.8992 -0.7282 -4.6495 N.am 1 UNK1 -0.2692 16 C11 6.3799 -1.1737 -5.8107 C.2 1 UNK1 0.3060 17 O2 5.1881 -1.0641 -6.0254 O.2 1 UNK1 -0.2523 18 N2 7.1815 -1.7407 -6.7339 N.am 1 UNK1 -0.2915 19 C12 6.6170 -2.2249 -7.9960 C.3 1 UNK1 0.0043 20 C13 8.6175 -1.8728 -6.4752 C.3 1 UNK1 0.0043 21 H 2.8178 -4.0136 -0.4666 H 1 UNK1 0.0250 22 H1 1.3540 -3.6019 0.4587 H 1 UNK1 0.0250 23 H2 1.6122 -5.2714 -0.1021 H 1 UNK1 0.0250 24 H3 1.4410 -5.8126 -2.5352 H 1 UNK1 0.0250 25 H4 1.0608 -4.5286 -3.7079 H 1 UNK1 0.0250 26 H5 2.6466 -4.5548 -2.8998 H 1 UNK1 0.0250 27 H6 -0.8718 -3.5652 -0.6757 H 1 UNK1 0.0250 28 H7 -0.9938 -3.9507 -2.4091 H 1 UNK1 0.0250 29 H8 -0.6136 -5.2347 -1.2364 H 1 UNK1 0.0250 30 H9 0.4441 -1.8914 -2.0544 H 1 UNK1 0.1525 31 H10 3.7312 1.0479 -0.8589 H 1 UNK1 0.0654 32 H11 6.0490 1.8589 -1.0055 H 1 UNK1 0.0619 33 H12 7.5368 1.0298 -2.7810 H 1 UNK1 0.0636 34 H13 4.3816 -1.4416 -4.2700 H 1 UNK1 0.0673 35 H14 7.8596 -0.7345 -4.5137 H 1 UNK1 0.1564 36 H15 6.6385 -1.4237 -8.7347 H 1 UNK1 0.0429 37 H16 7.2056 -3.0682 -8.3575 H 1 UNK1 0.0429 38 H17 5.5871 -2.5432 -7.8350 H 1 UNK1 0.0429 39 H18 8.8121 -2.8269 -5.9853 H 1 UNK1 0.0429 40 H19 9.1620 -1.8309 -7.4185 H 1 UNK1 0.0429 41 H20 8.9466 -1.0589 -5.8292 H 1 UNK1 0.0429 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 am 15 5 30 1 16 6 7 2 17 6 8 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 31 1 23 11 12 ar 24 11 32 1 25 12 13 ar 26 12 33 1 27 13 14 ar 28 13 15 1 29 14 34 1 30 15 16 am 31 15 35 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 20 1 36 19 36 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 20 41 1 @MOLECULE FDBD02483 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3314 2.1051 0.5782 C.3 1 UNK1 -0.0397 2 C1 1.0321 0.6538 0.3037 C.ar 1 UNK1 -0.0497 3 C2 0.7414 0.2406 -0.9833 C.ar 1 UNK1 -0.0516 4 C3 0.4666 -1.0892 -1.2375 C.ar 1 UNK1 0.0010 5 C4 0.4831 -2.0103 -0.2003 C.ar 1 UNK1 0.1406 6 C5 0.7756 -1.5932 1.0900 C.ar 1 UNK1 0.0010 7 C6 1.0543 -0.2631 1.3383 C.ar 1 UNK1 -0.0516 8 C7 0.7938 -2.5911 2.2192 C.3 1 UNK1 -0.0092 9 C8 0.9937 -1.8561 3.5461 C.3 1 UNK1 -0.0559 10 C9 -0.5348 -3.3492 2.2513 C.3 1 UNK1 -0.0559 11 C10 1.9409 -3.5810 2.0066 C.3 1 UNK1 -0.0559 12 O 0.2127 -3.3193 -0.4479 O.3 1 UNK1 -0.4110 13 C11 1.2578 -4.1128 -0.7510 C.2 1 UNK1 0.4054 14 O1 2.3803 -3.6494 -0.7934 O.2 1 UNK1 -0.2260 15 N 1.0586 -5.4208 -1.0074 N.am 1 UNK1 -0.2839 16 C12 2.1954 -6.2840 -1.3372 C.3 1 UNK1 0.0032 17 C13 0.1489 -1.5388 -2.6403 C.3 1 UNK1 -0.0092 18 C14 0.0593 -0.3186 -3.5590 C.3 1 UNK1 -0.0559 19 C15 1.2534 -2.4727 -3.1391 C.3 1 UNK1 -0.0559 20 C16 -1.1887 -2.2816 -2.6471 C.3 1 UNK1 -0.0559 21 H 2.4014 2.2822 0.4699 H 1 UNK1 0.0278 22 H1 0.7863 2.7288 -0.1302 H 1 UNK1 0.0278 23 H2 1.0229 2.3539 1.5936 H 1 UNK1 0.0278 24 H3 0.7287 0.9580 -1.7905 H 1 UNK1 0.0624 25 H4 1.2820 0.0621 2.3427 H 1 UNK1 0.0624 26 H5 0.1765 -1.1509 3.6976 H 1 UNK1 0.0238 27 H6 1.0069 -2.5779 4.3628 H 1 UNK1 0.0238 28 H7 1.9402 -1.3160 3.5233 H 1 UNK1 0.0238 29 H8 -0.6772 -3.8728 1.3059 H 1 UNK1 0.0238 30 H9 -0.5216 -4.0710 3.0680 H 1 UNK1 0.0238 31 H10 -1.3520 -2.6440 2.4027 H 1 UNK1 0.0238 32 H11 2.8444 -3.0365 1.7320 H 1 UNK1 0.0238 33 H12 2.1170 -4.1363 2.9278 H 1 UNK1 0.0238 34 H13 1.6784 -4.2753 1.2083 H 1 UNK1 0.0238 35 H14 0.1626 -5.7908 -0.9736 H 1 UNK1 0.1517 36 H15 2.6859 -5.9111 -2.2364 H 1 UNK1 0.0427 37 H16 2.9046 -6.2829 -0.5095 H 1 UNK1 0.0427 38 H17 1.8416 -7.3002 -1.5112 H 1 UNK1 0.0427 39 H18 1.0122 0.2106 -3.5542 H 1 UNK1 0.0238 40 H19 -0.1705 -0.6438 -4.5737 H 1 UNK1 0.0238 41 H20 -0.7276 0.3467 -3.2037 H 1 UNK1 0.0238 42 H21 1.1789 -3.4308 -2.6246 H 1 UNK1 0.0238 43 H22 1.1416 -2.6270 -4.2123 H 1 UNK1 0.0238 44 H23 2.2265 -2.0258 -2.9357 H 1 UNK1 0.0238 45 H24 -1.9756 -1.6162 -2.2918 H 1 UNK1 0.0238 46 H25 -1.4186 -2.6068 -3.6618 H 1 UNK1 0.0238 47 H26 -1.1249 -3.1509 -1.9927 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 17 1 11 5 6 ar 12 5 12 1 13 6 7 ar 14 6 8 1 15 7 25 1 16 8 9 1 17 8 10 1 18 8 11 1 19 9 26 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 11 34 1 28 12 13 1 29 13 14 2 30 13 15 am 31 15 16 1 32 15 35 1 33 16 36 1 34 16 37 1 35 16 38 1 36 17 18 1 37 17 19 1 38 17 20 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 @MOLECULE FDBD02484 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1150 -1.2167 -0.3614 C.1 1 UNK1 -0.0830 2 C1 0.0864 -0.0435 -0.3909 C.1 1 UNK1 -0.0601 3 C2 0.0504 1.4276 -0.4280 C.3 1 UNK1 0.1544 4 O 1.3863 1.9502 -0.2031 O.3 1 UNK1 -0.4372 5 C3 1.5274 3.2893 -0.2062 C.2 1 UNK1 0.4055 6 O1 0.5606 4.0017 -0.3916 O.2 1 UNK1 -0.2261 7 N 2.7409 3.8395 -0.0035 N.am 1 UNK1 -0.2511 8 C4 2.9062 5.2256 -0.1033 C.ar 1 UNK1 0.0378 9 C5 4.0803 5.7503 -0.6281 C.ar 1 UNK1 -0.0403 10 C6 4.2411 7.1184 -0.7255 C.ar 1 UNK1 -0.0586 11 C7 3.2350 7.9666 -0.3007 C.ar 1 UNK1 -0.0433 12 C8 2.0639 7.4476 0.2227 C.ar 1 UNK1 0.0427 13 C9 1.8948 6.0787 0.3169 C.ar 1 UNK1 -0.0220 14 Cl 0.8035 8.5159 0.7553 Cl 1 UNK1 -0.0835 15 C10 0.1510 -2.6878 -0.3244 C.3 1 UNK1 0.0839 16 Cl1 -1.5078 -3.3368 -0.6035 Cl 1 UNK1 -0.1116 17 H -0.3097 1.7579 -1.4023 H 1 UNK1 0.0838 18 H1 -0.6190 1.7944 0.3502 H 1 UNK1 0.0838 19 H2 3.4997 3.2748 0.2115 H 1 UNK1 0.1582 20 H3 4.8670 5.0888 -0.9595 H 1 UNK1 0.0636 21 H4 5.1540 7.5265 -1.1336 H 1 UNK1 0.0619 22 H5 3.3635 9.0362 -0.3773 H 1 UNK1 0.0632 23 H6 0.9808 5.6736 0.7254 H 1 UNK1 0.0651 24 H7 0.8204 -3.0546 -1.1025 H 1 UNK1 0.0565 25 H8 0.5111 -3.0181 0.6500 H 1 UNK1 0.0565 @BOND 1 1 2 3 2 1 15 1 3 2 3 1 4 3 4 1 5 3 17 1 6 3 18 1 7 4 5 1 8 5 6 2 9 5 7 am 10 7 8 1 11 7 19 1 12 8 13 ar 13 8 9 ar 14 9 10 ar 15 9 20 1 16 10 11 ar 17 10 21 1 18 11 12 ar 19 11 22 1 20 12 13 ar 21 12 14 1 22 13 23 1 23 15 16 1 24 15 24 1 25 15 25 1 @MOLECULE FDBD02485 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0170 1.5509 0.0188 C.3 1 UNK1 -0.0619 2 C1 -0.0017 0.0211 0.0035 C.3 1 UNK1 -0.0187 3 C2 0.7376 -0.4940 1.2401 C.3 1 UNK1 0.1016 4 C3 0.6455 -2.0204 1.2903 C.3 1 UNK1 -0.0277 5 O 2.1320 -0.0952 1.1713 O.3 1 UNK1 -0.4472 6 C4 2.7677 0.1092 2.3406 C.2 1 UNK1 0.4048 7 O1 2.1734 -0.0416 3.3897 O.2 1 UNK1 -0.2261 8 N 4.0632 0.4809 2.3473 N.am 1 UNK1 -0.2511 9 C5 4.6926 0.8025 3.5552 C.ar 1 UNK1 0.0378 10 C6 6.0342 0.4963 3.7438 C.ar 1 UNK1 -0.0403 11 C7 6.6530 0.8147 4.9366 C.ar 1 UNK1 -0.0586 12 C8 5.9386 1.4374 5.9436 C.ar 1 UNK1 -0.0433 13 C9 4.6019 1.7441 5.7594 C.ar 1 UNK1 0.0427 14 C10 3.9787 1.4333 4.5650 C.ar 1 UNK1 -0.0220 15 Cl 3.7085 2.5254 7.0263 Cl 1 UNK1 -0.0835 16 H 1.0070 1.9246 0.0119 H 1 UNK1 0.0231 17 H1 -0.5436 1.9179 -0.8621 H 1 UNK1 0.0231 18 H2 -0.5251 1.9002 0.9177 H 1 UNK1 0.0231 19 H3 -1.0256 -0.3526 0.0104 H 1 UNK1 0.0298 20 H4 0.5064 -0.3282 -0.8953 H 1 UNK1 0.0298 21 H5 0.2830 -0.0729 2.1368 H 1 UNK1 0.0731 22 H6 -0.4013 -2.3198 1.3419 H 1 UNK1 0.0265 23 H7 1.1001 -2.4416 0.3936 H 1 UNK1 0.0265 24 H8 1.1722 -2.3874 2.1713 H 1 UNK1 0.0265 25 H9 4.5593 0.5256 1.5150 H 1 UNK1 0.1582 26 H10 6.5929 0.0093 2.9583 H 1 UNK1 0.0636 27 H11 7.6962 0.5766 5.0833 H 1 UNK1 0.0619 28 H12 6.4248 1.6847 6.8758 H 1 UNK1 0.0632 29 H13 2.9354 1.6727 4.4212 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 5 1 10 3 21 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 6 1 15 6 7 2 16 6 8 am 17 8 9 1 18 8 25 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 26 1 23 11 12 ar 24 11 27 1 25 12 13 ar 26 12 28 1 27 13 14 ar 28 13 15 1 29 14 29 1 @MOLECULE FDBD02486 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1831 1.1806 -0.8383 C.3 1 UNK1 -0.0495 2 C1 0.1075 -0.3304 -0.6102 C.3 1 UNK1 0.0089 3 N 0.8821 -0.6836 0.5820 N.am 1 UNK1 -0.3125 4 C2 0.9591 -1.9693 0.9792 C.2 1 UNK1 0.2537 5 O 0.3871 -2.8337 0.3495 O.2 1 UNK1 -0.2718 6 C3 1.7559 -2.3326 2.2056 C.3 1 UNK1 0.1771 7 H 2.7746 -1.9593 2.1009 H 1 UNK1 0.0830 8 C4 1.1067 -1.7040 3.4402 C.3 1 UNK1 -0.0189 9 O1 1.7826 -3.7767 2.3551 O.3 1 UNK1 -0.4377 10 C5 2.8689 -4.3101 2.9454 C.2 1 UNK1 0.4053 11 O2 3.7699 -3.5887 3.3251 O.2 1 UNK1 -0.2261 12 N1 2.9569 -5.6443 3.1150 N.am 1 UNK1 -0.2511 13 C6 4.1261 -6.2075 3.6388 C.ar 1 UNK1 0.0364 14 C7 4.5700 -7.4409 3.1807 C.ar 1 UNK1 -0.0404 15 C8 5.7242 -7.9941 3.6997 C.ar 1 UNK1 -0.0600 16 C9 6.4375 -7.3210 4.6746 C.ar 1 UNK1 -0.0616 17 C10 5.9980 -6.0926 5.1329 C.ar 1 UNK1 -0.0600 18 C11 4.8477 -5.5314 4.6138 C.ar 1 UNK1 -0.0404 19 H1 1.2229 1.4751 -0.9801 H 1 UNK1 0.0245 20 H2 -0.3932 1.4435 -1.7253 H 1 UNK1 0.0245 21 H3 -0.2266 1.6998 0.0282 H 1 UNK1 0.0245 22 H4 -0.9323 -0.6249 -0.4684 H 1 UNK1 0.0459 23 H5 0.5173 -0.8495 -1.4767 H 1 UNK1 0.0459 24 H6 1.3395 0.0078 1.0857 H 1 UNK1 0.1488 25 H7 1.6830 -1.9668 4.3273 H 1 UNK1 0.0270 26 H8 1.0867 -0.6200 3.3280 H 1 UNK1 0.0270 27 H9 0.0880 -2.0773 3.5450 H 1 UNK1 0.0270 28 H10 2.2098 -6.2141 2.8739 H 1 UNK1 0.1582 29 H11 4.0132 -7.9672 2.4196 H 1 UNK1 0.0636 30 H12 6.0698 -8.9535 3.3441 H 1 UNK1 0.0618 31 H13 7.3395 -7.7558 5.0791 H 1 UNK1 0.0618 32 H14 6.5571 -5.5695 5.8946 H 1 UNK1 0.0618 33 H15 4.5050 -4.5720 4.9721 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 am 9 3 24 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 25 1 16 8 26 1 17 8 27 1 18 9 10 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 28 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 29 1 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 33 1 @MOLECULE FDBD02487 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0862 1.4176 -0.7737 C.ar 1 UNK1 -0.0586 2 C1 1.1763 2.0860 0.0247 C.ar 1 UNK1 -0.0433 3 C2 0.2851 1.3740 0.8080 C.ar 1 UNK1 0.0427 4 C3 0.3027 -0.0083 0.7943 C.ar 1 UNK1 -0.0220 5 C4 1.2154 -0.6812 -0.0065 C.ar 1 UNK1 0.0378 6 C5 2.1081 0.0369 -0.7918 C.ar 1 UNK1 -0.0403 7 N 1.2363 -2.0805 -0.0224 N.am 1 UNK1 -0.2511 8 C6 0.0851 -2.7729 0.0866 C.2 1 UNK1 0.4046 9 O -0.9605 -2.1860 0.2835 O.2 1 UNK1 -0.2261 10 O1 0.0938 -4.1149 -0.0226 O.3 1 UNK1 -0.4490 11 C7 -1.1828 -4.7949 0.1053 C.3 1 UNK1 0.1074 12 C8 -0.9746 -6.3031 -0.0459 C.3 1 UNK1 0.0569 13 Cl 0.0292 -6.9114 1.3228 Cl 1 UNK1 -0.1219 14 Cl1 -0.8556 2.2171 1.8090 Cl 1 UNK1 -0.0835 15 H 2.7776 1.9760 -1.3874 H 1 UNK1 0.0619 16 H1 1.1615 3.1659 0.0372 H 1 UNK1 0.0632 17 H2 -0.3924 -0.5640 1.4062 H 1 UNK1 0.0651 18 H3 2.8191 -0.4841 -1.4157 H 1 UNK1 0.0636 19 H4 2.0792 -2.5520 -0.1118 H 1 UNK1 0.1582 20 H5 -1.6104 -4.5836 1.0854 H 1 UNK1 0.0710 21 H6 -1.8617 -4.4422 -0.6710 H 1 UNK1 0.0710 22 H7 -1.9417 -6.8059 -0.0387 H 1 UNK1 0.0463 23 H8 -0.4660 -6.5070 -0.9881 H 1 UNK1 0.0463 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 am 14 7 19 1 15 8 9 2 16 8 10 1 17 10 11 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD02488 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0113 -1.1873 0.0026 C.1 1 UNK1 -0.1156 2 C1 -0.0206 -0.0134 0.0078 C.1 1 UNK1 -0.0617 3 C2 -0.0322 1.4586 0.0144 C.3 1 UNK1 0.1616 4 C3 1.4062 1.9800 0.0044 C.3 1 UNK1 -0.0161 5 O -0.7306 1.9423 -1.1632 O.3 1 UNK1 -0.4342 6 C4 -1.3735 3.1201 -1.0518 C.2 1 UNK1 0.4057 7 O1 -1.3516 3.7271 0.0006 O.2 1 UNK1 -0.2261 8 N -2.0414 3.6258 -2.1076 N.am 1 UNK1 -0.2511 9 C5 -2.8023 4.7912 -1.9613 C.ar 1 UNK1 0.0378 10 C6 -2.8930 5.6990 -3.0087 C.ar 1 UNK1 -0.0403 11 C7 -3.6443 6.8483 -2.8620 C.ar 1 UNK1 -0.0586 12 C8 -4.3062 7.0968 -1.6735 C.ar 1 UNK1 -0.0433 13 C9 -4.2182 6.1948 -0.6278 C.ar 1 UNK1 0.0427 14 C10 -3.4724 5.0395 -0.7712 C.ar 1 UNK1 -0.0220 15 Cl -5.0501 6.5108 0.8627 Cl 1 UNK1 -0.0835 16 H -0.0030 -2.2373 -0.0021 H 1 UNK1 0.1229 17 H1 -0.5413 1.8139 0.9103 H 1 UNK1 0.0872 18 H2 1.9304 1.6169 0.8883 H 1 UNK1 0.0275 19 H3 1.9152 1.6247 -0.8916 H 1 UNK1 0.0275 20 H4 1.3975 3.0700 0.0092 H 1 UNK1 0.0275 21 H5 -1.9947 3.1819 -2.9688 H 1 UNK1 0.1582 22 H6 -2.3759 5.5062 -3.9371 H 1 UNK1 0.0636 23 H7 -3.7149 7.5542 -3.6764 H 1 UNK1 0.0619 24 H8 -4.8925 7.9967 -1.5611 H 1 UNK1 0.0632 25 H9 -3.4038 4.3355 0.0449 H 1 UNK1 0.0651 @BOND 1 1 2 3 2 1 16 1 3 2 3 1 4 3 4 1 5 3 5 1 6 3 17 1 7 4 18 1 8 4 19 1 9 4 20 1 10 5 6 1 11 6 7 2 12 6 8 am 13 8 9 1 14 8 21 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 22 1 19 11 12 ar 20 11 23 1 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 15 1 25 14 25 1 @MOLECULE FDBD02489 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0257 1.5348 -0.0123 C.3 1 UNK1 -0.0279 2 C1 -0.0018 0.0049 -0.0125 C.3 1 UNK1 0.0991 3 C2 0.7403 -0.4937 1.2290 C.3 1 UNK1 -0.0279 4 O -1.3630 -0.5003 0.0018 O.3 1 UNK1 -0.4474 5 C3 -1.5808 -1.6871 -0.5958 C.2 1 UNK1 0.4048 6 O1 -0.6587 -2.2842 -1.1150 O.2 1 UNK1 -0.2261 7 N -2.8217 -2.2128 -0.6181 N.am 1 UNK1 -0.2511 8 C4 -3.0707 -3.3887 -1.3347 C.ar 1 UNK1 0.0378 9 C5 -4.0000 -4.3072 -0.8634 C.ar 1 UNK1 -0.0403 10 C6 -4.2440 -5.4669 -1.5723 C.ar 1 UNK1 -0.0586 11 C7 -3.5639 -5.7152 -2.7505 C.ar 1 UNK1 -0.0433 12 C8 -2.6373 -4.8026 -3.2231 C.ar 1 UNK1 0.0427 13 C9 -2.3935 -3.6369 -2.5208 C.ar 1 UNK1 -0.0220 14 Cl -1.7853 -5.1184 -4.7023 Cl 1 UNK1 -0.0835 15 H 0.9961 1.9141 -0.0230 H 1 UNK1 0.0265 16 H1 -0.5544 1.8900 -0.8968 H 1 UNK1 0.0265 17 H2 -0.5357 1.8901 0.8830 H 1 UNK1 0.0265 18 H3 0.5082 -0.3504 -0.9079 H 1 UNK1 0.0729 19 H4 0.7573 -1.5836 1.2289 H 1 UNK1 0.0265 20 H5 1.7621 -0.1144 1.2183 H 1 UNK1 0.0265 21 H6 0.2302 -0.1384 2.1244 H 1 UNK1 0.0265 22 H7 -3.5421 -1.7759 -0.1374 H 1 UNK1 0.1582 23 H8 -4.5312 -4.1146 0.0570 H 1 UNK1 0.0636 24 H9 -4.9666 -6.1811 -1.2059 H 1 UNK1 0.0619 25 H10 -3.7561 -6.6233 -3.3026 H 1 UNK1 0.0632 26 H11 -1.6703 -2.9246 -2.8898 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 18 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 1 12 5 6 2 13 5 7 am 14 7 8 1 15 7 22 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 23 1 20 10 11 ar 21 10 24 1 22 11 12 ar 23 11 25 1 24 12 13 ar 25 12 14 1 26 13 26 1 @MOLECULE FDBD02490 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3753 1.8977 0.2915 C.3 1 UNK1 -0.0265 2 C1 0.1522 0.3917 0.1399 C.3 1 UNK1 0.1152 3 C2 0.7661 -0.0847 -1.1781 C.3 1 UNK1 0.0595 4 Cl 0.3767 -1.8275 -1.4272 Cl 1 UNK1 -0.1216 5 O 0.7826 -0.3048 1.2471 O.3 1 UNK1 -0.4460 6 C3 0.0325 -0.5113 2.3460 C.2 1 UNK1 0.4048 7 O1 -1.1175 -0.1202 2.3789 O.2 1 UNK1 -0.2261 8 N 0.5571 -1.1518 3.4095 N.am 1 UNK1 -0.2511 9 C4 -0.1888 -1.2807 4.5866 C.ar 1 UNK1 0.0378 10 C5 0.4442 -1.2209 5.8215 C.ar 1 UNK1 -0.0403 11 C6 -0.2939 -1.3484 6.9817 C.ar 1 UNK1 -0.0586 12 C7 -1.6624 -1.5359 6.9155 C.ar 1 UNK1 -0.0433 13 C8 -2.2965 -1.5960 5.6870 C.ar 1 UNK1 0.0427 14 C9 -1.5635 -1.4628 4.5224 C.ar 1 UNK1 -0.0220 15 Cl1 -4.0146 -1.8321 5.6084 Cl 1 UNK1 -0.0835 16 H 1.4447 2.1084 0.2916 H 1 UNK1 0.0265 17 H1 -0.0979 2.4206 -0.5396 H 1 UNK1 0.0265 18 H2 -0.0620 2.2371 1.2305 H 1 UNK1 0.0265 19 H3 -0.9172 0.1810 0.1398 H 1 UNK1 0.0743 20 H4 0.3570 0.5003 -2.0018 H 1 UNK1 0.0466 21 H5 1.8478 0.0445 -1.1428 H 1 UNK1 0.0466 22 H6 1.4517 -1.5235 3.3590 H 1 UNK1 0.1582 23 H7 1.5131 -1.0752 5.8743 H 1 UNK1 0.0636 24 H8 0.1983 -1.3020 7.9419 H 1 UNK1 0.0619 25 H9 -2.2372 -1.6360 7.8243 H 1 UNK1 0.0632 26 H10 -2.0585 -1.5097 3.5637 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 5 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 5 6 1 12 6 7 2 13 6 8 am 14 8 9 1 15 8 22 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 23 1 20 11 12 ar 21 11 24 1 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 15 1 26 14 26 1 @MOLECULE FDBD02491 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3184 2.0848 -5.5681 C.3 1 UNK1 -0.0305 2 C1 -0.0885 0.5776 -5.6961 C.3 1 UNK1 0.0913 3 O 0.3486 0.0444 -4.4182 O.3 1 UNK1 -0.4504 4 C2 0.5961 -1.2779 -4.3600 C.2 1 UNK1 0.4045 5 O1 0.4508 -1.9673 -5.3499 O.2 1 UNK1 -0.2261 6 N 1.0051 -1.8366 -3.2037 N.am 1 UNK1 -0.2511 7 C3 1.1702 -3.2236 -3.1167 C.ar 1 UNK1 0.0399 8 C4 0.8560 -3.8889 -1.9383 C.ar 1 UNK1 -0.0401 9 C5 1.0190 -5.2578 -1.8525 C.ar 1 UNK1 -0.0565 10 C6 1.4947 -5.9691 -2.9379 C.ar 1 UNK1 -0.0191 11 C7 1.8101 -5.3098 -4.1174 C.ar 1 UNK1 0.1350 12 C8 1.6424 -3.9368 -4.2092 C.ar 1 UNK1 0.0022 13 O2 2.2783 -6.0106 -5.1839 O.3 1 UNK1 -0.4113 14 C9 3.5769 -5.8460 -5.5013 C.2 1 UNK1 0.4099 15 O3 4.2922 -5.1604 -4.7977 O.2 1 UNK1 -0.2257 16 N1 4.0830 -6.4416 -6.5992 N.am 1 UNK1 -0.2508 17 C10 5.4532 -6.3591 -6.8713 C.ar 1 UNK1 0.0365 18 C11 5.8988 -6.2886 -8.1847 C.ar 1 UNK1 -0.0404 19 C12 7.2518 -6.2072 -8.4499 C.ar 1 UNK1 -0.0600 20 C13 8.1624 -6.1964 -7.4094 C.ar 1 UNK1 -0.0616 21 C14 7.7220 -6.2669 -6.1005 C.ar 1 UNK1 -0.0600 22 C15 6.3699 -6.3417 -5.8284 C.ar 1 UNK1 -0.0404 23 H -1.0835 2.2730 -4.8149 H 1 UNK1 0.0262 24 H1 0.6112 2.5701 -5.2707 H 1 UNK1 0.0262 25 H2 -0.6465 2.4850 -6.5273 H 1 UNK1 0.0262 26 H3 -1.0181 0.0923 -5.9934 H 1 UNK1 0.0695 27 H4 0.6766 0.3894 -6.4492 H 1 UNK1 0.0695 28 H5 1.1850 -1.2774 -2.4318 H 1 UNK1 0.1582 29 H6 0.4844 -3.3353 -1.0886 H 1 UNK1 0.0636 30 H7 0.7746 -5.7733 -0.9355 H 1 UNK1 0.0619 31 H8 1.6215 -7.0393 -2.8677 H 1 UNK1 0.0654 32 H9 1.8874 -3.4220 -5.1264 H 1 UNK1 0.0673 33 H10 3.4975 -6.9276 -7.2008 H 1 UNK1 0.1582 34 H11 5.1881 -6.2977 -8.9979 H 1 UNK1 0.0636 35 H12 7.5989 -6.1524 -9.4712 H 1 UNK1 0.0618 36 H13 9.2199 -6.1331 -7.6194 H 1 UNK1 0.0618 37 H14 8.4357 -6.2589 -5.2900 H 1 UNK1 0.0618 38 H15 6.0265 -6.3968 -4.8059 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 28 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 29 1 17 9 10 ar 18 9 30 1 19 10 11 ar 20 10 31 1 21 11 12 ar 22 11 13 1 23 12 32 1 24 13 14 1 25 14 15 2 26 14 16 am 27 16 17 1 28 16 33 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 34 1 33 19 20 ar 34 19 35 1 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 38 1 @MOLECULE FDBD02492 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0040 -0.5267 0.0185 C.3 1 UNK1 -0.0488 2 C1 -0.3899 0.0653 0.2364 C.3 1 UNK1 0.0201 3 N -1.4015 -0.9675 -0.0006 N.am 1 UNK1 -0.2373 4 C2 -1.8362 -1.7766 1.0553 C.ar 1 UNK1 0.0394 5 C3 -2.3680 -1.1993 2.2009 C.ar 1 UNK1 -0.0402 6 C4 -2.7960 -2.0006 3.2413 C.ar 1 UNK1 -0.0600 7 C5 -2.6950 -3.3762 3.1432 C.ar 1 UNK1 -0.0616 8 C6 -2.1655 -3.9541 2.0040 C.ar 1 UNK1 -0.0600 9 C7 -1.7419 -3.1586 0.9574 C.ar 1 UNK1 -0.0402 10 C8 -1.9137 -1.1384 -1.2355 C.2 1 UNK1 0.4125 11 O -2.6862 -2.0511 -1.4519 O.2 1 UNK1 -0.2254 12 O1 -1.5692 -0.2977 -2.2297 O.3 1 UNK1 -0.4111 13 C9 -2.0380 -0.5866 -3.4725 C.ar 1 UNK1 0.1350 14 C10 -1.1886 -1.1304 -4.4260 C.ar 1 UNK1 -0.0191 15 C11 -1.6637 -1.4245 -5.6897 C.ar 1 UNK1 -0.0565 16 C12 -2.9855 -1.1784 -6.0082 C.ar 1 UNK1 -0.0401 17 C13 -3.8399 -0.6343 -5.0581 C.ar 1 UNK1 0.0399 18 C14 -3.3657 -0.3435 -3.7864 C.ar 1 UNK1 0.0022 19 N1 -5.1785 -0.3845 -5.3808 N.am 1 UNK1 -0.2510 20 C15 -5.8082 0.6878 -4.8611 C.2 1 UNK1 0.4048 21 O2 -5.2374 1.3962 -4.0556 O.2 1 UNK1 -0.2261 22 O3 -7.0698 0.9742 -5.2346 O.3 1 UNK1 -0.4474 23 C16 -7.6855 2.1442 -4.6342 C.3 1 UNK1 0.0991 24 C17 -8.6933 2.7492 -5.6135 C.3 1 UNK1 -0.0279 25 C18 -8.4059 1.7375 -3.3472 C.3 1 UNK1 -0.0279 26 H 1.1599 -1.3537 0.7113 H 1 UNK1 0.0245 27 H1 1.0885 -0.8899 -1.0057 H 1 UNK1 0.0245 28 H2 1.7567 0.2417 0.1948 H 1 UNK1 0.0245 29 H3 -0.4744 0.4285 1.2606 H 1 UNK1 0.0467 30 H4 -0.5457 0.8922 -0.4564 H 1 UNK1 0.0467 31 H5 -2.4464 -0.1250 2.2784 H 1 UNK1 0.0636 32 H6 -3.2096 -1.5522 4.1325 H 1 UNK1 0.0618 33 H7 -3.0301 -4.0006 3.9582 H 1 UNK1 0.0618 34 H8 -2.0873 -5.0287 1.9307 H 1 UNK1 0.0618 35 H9 -1.3284 -3.6105 0.0679 H 1 UNK1 0.0636 36 H10 -0.1549 -1.3236 -4.1800 H 1 UNK1 0.0654 37 H11 -1.0006 -1.8473 -6.4299 H 1 UNK1 0.0619 38 H12 -3.3543 -1.4088 -6.9968 H 1 UNK1 0.0636 39 H13 -4.0281 0.0796 -3.0457 H 1 UNK1 0.0673 40 H14 -5.6532 -0.9831 -5.9785 H 1 UNK1 0.1582 41 H15 -6.9164 2.8811 -4.4028 H 1 UNK1 0.0729 42 H16 -9.4624 2.0123 -5.8450 H 1 UNK1 0.0265 43 H17 -9.1556 3.6275 -5.1629 H 1 UNK1 0.0265 44 H18 -8.1801 3.0389 -6.5304 H 1 UNK1 0.0265 45 H19 -9.1750 1.0006 -3.5786 H 1 UNK1 0.0265 46 H20 -7.6879 1.3065 -2.6495 H 1 UNK1 0.0265 47 H21 -8.8681 2.6158 -2.8965 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 10 am 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 31 1 14 6 7 ar 15 6 32 1 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 35 1 21 10 11 2 22 10 12 1 23 12 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 36 1 28 15 16 ar 29 15 37 1 30 16 17 ar 31 16 38 1 32 17 18 ar 33 17 19 1 34 18 39 1 35 19 20 am 36 19 40 1 37 20 21 2 38 20 22 1 39 22 23 1 40 23 24 1 41 23 25 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 @MOLECULE FDBD02493 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5746 0.5901 6.7099 C.3 1 UNK1 -0.0397 2 C1 3.6244 -0.5757 5.7563 C.ar 1 UNK1 -0.0487 3 C2 4.8425 -1.0327 5.2870 C.ar 1 UNK1 -0.0587 4 C3 4.8924 -2.1020 4.4119 C.ar 1 UNK1 -0.0598 5 C4 3.7250 -2.7173 4.0037 C.ar 1 UNK1 -0.0404 6 C5 2.5006 -2.2609 4.4730 C.ar 1 UNK1 0.0367 7 C6 2.4542 -1.1901 5.3564 C.ar 1 UNK1 -0.0375 8 N 1.3161 -2.8821 4.0613 N.am 1 UNK1 -0.2508 9 C7 1.2884 -4.2146 3.8609 C.2 1 UNK1 0.4099 10 O 2.3102 -4.8650 3.9583 O.2 1 UNK1 -0.2257 11 O1 0.1282 -4.8253 3.5527 O.3 1 UNK1 -0.4113 12 C8 0.1872 -6.1520 3.2623 C.ar 1 UNK1 0.1350 13 C9 0.1118 -6.5781 1.9435 C.ar 1 UNK1 -0.0191 14 C10 0.1717 -7.9263 1.6468 C.ar 1 UNK1 -0.0565 15 C11 0.3073 -8.8542 2.6614 C.ar 1 UNK1 -0.0401 16 C12 0.3832 -8.4335 3.9828 C.ar 1 UNK1 0.0399 17 C13 0.3285 -7.0794 4.2823 C.ar 1 UNK1 0.0022 18 N1 0.5201 -9.3734 5.0106 N.am 1 UNK1 -0.2511 19 C14 -0.0817 -9.1655 6.1985 C.2 1 UNK1 0.4043 20 O2 -0.6708 -8.1233 6.4070 O.2 1 UNK1 -0.2261 21 O3 -0.0302 -10.1125 7.1543 O.3 1 UNK1 -0.4535 22 C15 -0.7006 -9.8203 8.4087 C.3 1 UNK1 0.0833 23 H 3.6308 0.2237 7.7350 H 1 UNK1 0.0278 24 H1 4.4160 1.2551 6.5151 H 1 UNK1 0.0278 25 H2 2.6409 1.1348 6.5695 H 1 UNK1 0.0278 26 H3 5.7566 -0.5530 5.6044 H 1 UNK1 0.0620 27 H4 5.8451 -2.4563 4.0469 H 1 UNK1 0.0618 28 H5 3.7646 -3.5523 3.3198 H 1 UNK1 0.0636 29 H6 1.5033 -0.8328 5.7232 H 1 UNK1 0.0639 30 H7 0.5150 -2.3537 3.9202 H 1 UNK1 0.1582 31 H8 0.0058 -5.8551 1.1483 H 1 UNK1 0.0654 32 H9 0.1121 -8.2553 0.6199 H 1 UNK1 0.0619 33 H10 0.3538 -9.9074 2.4269 H 1 UNK1 0.0636 34 H11 0.3877 -6.7496 5.3090 H 1 UNK1 0.0673 35 H12 1.0480 -10.1746 4.8681 H 1 UNK1 0.1582 36 H13 -1.7609 -9.6492 8.2227 H 1 UNK1 0.0661 37 H14 -0.5824 -10.6638 9.0889 H 1 UNK1 0.0661 38 H15 -0.2616 -8.9285 8.8560 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 29 1 16 8 9 am 17 8 30 1 18 9 10 2 19 9 11 1 20 11 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 ar 30 16 18 1 31 17 34 1 32 18 19 am 33 18 35 1 34 19 20 2 35 19 21 1 36 21 22 1 37 22 36 1 38 22 37 1 39 22 38 1 @MOLECULE FDBD02494 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3121 2.0860 -5.5568 C.3 1 UNK1 -0.0305 2 C1 -0.0836 0.5788 -5.6868 C.3 1 UNK1 0.0913 3 O 0.3533 0.0435 -4.4097 O.3 1 UNK1 -0.4504 4 C2 0.5996 -1.2790 -4.3533 C.2 1 UNK1 0.4045 5 O1 0.4536 -1.9671 -5.3441 O.2 1 UNK1 -0.2261 6 N 1.0082 -1.8397 -3.1978 N.am 1 UNK1 -0.2511 7 C3 1.1720 -3.2269 -3.1126 C.ar 1 UNK1 0.0399 8 C4 0.8568 -3.8935 -1.9352 C.ar 1 UNK1 -0.0401 9 C5 1.0185 -5.2627 -1.8512 C.ar 1 UNK1 -0.0565 10 C6 1.4941 -5.9729 -2.9374 C.ar 1 UNK1 -0.0191 11 C7 1.8105 -5.3123 -4.1159 C.ar 1 UNK1 0.1350 12 C8 1.6441 -3.9391 -4.2059 C.ar 1 UNK1 0.0022 13 O2 2.2786 -6.0120 -5.1831 O.3 1 UNK1 -0.4113 14 C9 3.5772 -5.8474 -5.5004 C.2 1 UNK1 0.4099 15 O3 4.2927 -5.1630 -4.7959 O.2 1 UNK1 -0.2257 16 N1 4.0830 -6.4416 -6.5992 N.am 1 UNK1 -0.2508 17 C10 5.4532 -6.3591 -6.8713 C.ar 1 UNK1 0.0367 18 C11 6.3704 -6.3475 -5.8284 C.ar 1 UNK1 -0.0404 19 C12 7.7218 -6.2659 -6.1002 C.ar 1 UNK1 -0.0598 20 C13 8.1624 -6.1953 -7.4093 C.ar 1 UNK1 -0.0587 21 C14 7.2519 -6.2062 -8.4497 C.ar 1 UNK1 -0.0487 22 C15 7.7363 -6.1291 -9.8747 C.3 1 UNK1 -0.0397 23 C16 5.8991 -6.2943 -8.1847 C.ar 1 UNK1 -0.0375 24 H -1.0770 2.2738 -4.8033 H 1 UNK1 0.0262 25 H1 0.6179 2.5701 -5.2589 H 1 UNK1 0.0262 26 H2 -0.6400 2.4878 -6.5155 H 1 UNK1 0.0262 27 H3 -1.0136 0.0946 -5.9847 H 1 UNK1 0.0695 28 H4 0.6814 0.3909 -6.4403 H 1 UNK1 0.0695 29 H5 1.1887 -1.2817 -2.4251 H 1 UNK1 0.1582 30 H6 0.4854 -3.3408 -1.0850 H 1 UNK1 0.0636 31 H7 0.7733 -5.7792 -0.9350 H 1 UNK1 0.0619 32 H8 1.6199 -7.0434 -2.8687 H 1 UNK1 0.0654 33 H9 1.8899 -3.4232 -5.1223 H 1 UNK1 0.0673 34 H10 3.4973 -6.9266 -7.2015 H 1 UNK1 0.1582 35 H11 6.0269 -6.4018 -4.8059 H 1 UNK1 0.0636 36 H12 8.4355 -6.2568 -5.2897 H 1 UNK1 0.0618 37 H13 9.2198 -6.1312 -7.6193 H 1 UNK1 0.0620 38 H14 7.9076 -7.1361 -10.2552 H 1 UNK1 0.0278 39 H15 6.9844 -5.6321 -10.4876 H 1 UNK1 0.0278 40 H16 8.6673 -5.5634 -9.9118 H 1 UNK1 0.0278 41 H17 5.1883 -6.3028 -8.9978 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 29 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 13 1 23 12 33 1 24 13 14 1 25 14 15 2 26 14 16 am 27 16 17 1 28 16 34 1 29 17 23 ar 30 17 18 ar 31 18 19 ar 32 18 35 1 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 22 1 38 21 23 ar 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 @MOLECULE FDBD02495 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3748 1.8973 0.2911 C.3 1 UNK1 -0.0279 2 C1 0.1520 0.3912 0.1397 C.3 1 UNK1 0.0991 3 C2 0.7660 -0.0852 -1.1782 C.3 1 UNK1 -0.0279 4 O 0.7825 -0.3050 1.2470 O.3 1 UNK1 -0.4474 5 C3 0.0324 -0.5115 2.3459 C.2 1 UNK1 0.4048 6 O1 -1.1177 -0.1207 2.3787 O.2 1 UNK1 -0.2261 7 N 0.5571 -1.1518 3.4095 N.am 1 UNK1 -0.2512 8 C4 -0.1888 -1.2807 4.5867 C.ar 1 UNK1 0.0364 9 C5 0.4439 -1.2210 5.8213 C.ar 1 UNK1 -0.0404 10 C6 -0.2949 -1.3485 6.9812 C.ar 1 UNK1 -0.0600 11 C7 -1.6634 -1.5356 6.9139 C.ar 1 UNK1 -0.0616 12 C8 -2.2964 -1.5955 5.6860 C.ar 1 UNK1 -0.0600 13 C9 -1.5640 -1.4629 4.5226 C.ar 1 UNK1 -0.0404 14 H 1.4441 2.1082 0.2912 H 1 UNK1 0.0265 15 H1 -0.0986 2.4199 -0.5401 H 1 UNK1 0.0265 16 H2 -0.0626 2.2367 1.2300 H 1 UNK1 0.0265 17 H3 -0.9174 0.1803 0.1396 H 1 UNK1 0.0729 18 H4 1.8354 0.1257 -1.1781 H 1 UNK1 0.0265 19 H5 0.6073 -1.1582 -1.2861 H 1 UNK1 0.0265 20 H6 0.2926 0.4374 -2.0094 H 1 UNK1 0.0265 21 H7 1.4517 -1.5233 3.3591 H 1 UNK1 0.1582 22 H8 1.5127 -1.0753 5.8745 H 1 UNK1 0.0636 23 H9 0.1966 -1.3025 7.9417 H 1 UNK1 0.0618 24 H10 -2.2389 -1.6354 7.8223 H 1 UNK1 0.0618 25 H11 -3.3653 -1.7420 5.6367 H 1 UNK1 0.0618 26 H12 -2.0589 -1.5097 3.5638 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 5 6 2 13 5 7 am 14 7 8 1 15 7 21 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 22 1 20 10 11 ar 21 10 23 1 22 11 12 ar 23 11 24 1 24 12 13 ar 25 12 25 1 26 13 26 1 @MOLECULE FDBD02496 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0043 -2.3386 -1.6004 C.3 1 UNK1 0.0833 2 O 0.9583 -1.7948 -0.7526 O.3 1 UNK1 -0.4535 3 C1 -0.2281 -2.4315 -0.7610 C.2 1 UNK1 0.4043 4 O1 -0.3851 -3.4146 -1.4577 O.2 1 UNK1 -0.2261 5 N -1.2415 -1.9784 0.0033 N.am 1 UNK1 -0.2511 6 C2 -2.5030 -2.5800 -0.0783 C.ar 1 UNK1 0.0379 7 C3 -3.6509 -1.8080 0.0443 C.ar 1 UNK1 -0.0389 8 C4 -4.8945 -2.4032 -0.0369 C.ar 1 UNK1 -0.0402 9 C5 -4.9980 -3.7680 -0.2402 C.ar 1 UNK1 0.0594 10 C6 -3.8553 -4.5405 -0.3629 C.ar 1 UNK1 0.0610 11 C7 -2.6084 -3.9483 -0.2875 C.ar 1 UNK1 -0.0206 12 Cl -3.9887 -6.2526 -0.6174 Cl 1 UNK1 -0.0820 13 Cl1 -6.5627 -4.5130 -0.3412 Cl 1 UNK1 -0.0820 14 H 2.9051 -1.7332 -1.4996 H 1 UNK1 0.0661 15 H1 2.2199 -3.3637 -1.2991 H 1 UNK1 0.0661 16 H2 1.6730 -2.3270 -2.6387 H 1 UNK1 0.0661 17 H3 -1.0968 -1.2354 0.6099 H 1 UNK1 0.1582 18 H4 -3.5712 -0.7428 0.2034 H 1 UNK1 0.0637 19 H5 -5.7871 -1.8028 0.0588 H 1 UNK1 0.0633 20 H6 -1.7172 -4.5507 -0.3835 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 17 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 18 1 14 8 9 ar 15 8 19 1 16 9 10 ar 17 9 13 1 18 10 11 ar 19 10 12 1 20 11 20 1 @MOLECULE FDBD02497 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5659 1.5836 -3.2629 C.3 1 UNK1 -0.0270 2 C1 -2.6232 0.4524 -2.9332 C.3 1 UNK1 -0.0213 3 C2 -1.2507 1.0757 -3.1462 C.3 1 UNK1 0.0929 4 C3 -0.6226 1.6124 -1.8489 C.3 1 UNK1 0.1219 5 O 0.6183 2.2917 -2.1119 O.3 1 UNK1 -0.4309 6 C4 1.6640 1.5081 -2.4721 C.2 1 UNK1 0.5157 7 O1 1.7071 0.2883 -2.3862 O.2 1 UNK1 -0.2025 8 O2 2.6384 2.3316 -3.0090 O.3 1 UNK1 -0.3926 9 C5 3.6604 1.6680 -3.7021 C.ar 1 UNK1 0.1629 10 C6 3.4275 1.1005 -4.9625 C.ar 1 UNK1 0.0626 11 C7 4.4852 0.5388 -5.6819 C.ar 1 UNK1 -0.0267 12 C8 5.7837 0.5766 -5.1655 C.ar 1 UNK1 0.0541 13 C9 6.0223 1.1611 -3.9168 C.ar 1 UNK1 -0.0267 14 C10 4.9610 1.7057 -3.1864 C.ar 1 UNK1 0.0626 15 Br 5.3454 2.5200 -1.5176 Br 1 UNK1 -0.0464 16 C11 6.8708 0.0500 -5.9377 C.1 1 UNK1 0.0992 17 N 7.7456 -0.3658 -6.5759 N.1 1 UNK1 -0.1909 18 Br1 1.7268 1.1290 -5.8030 Br 1 UNK1 -0.0464 19 O3 -1.4358 2.1723 -4.0677 O.3 1 UNK1 -0.3732 20 C12 -2.8286 2.2895 -4.3763 C.3 1 UNK1 0.0482 21 H -4.5138 1.2156 -3.5960 H 1 UNK1 0.0288 22 H1 -3.7941 2.2132 -2.4284 H 1 UNK1 0.0288 23 H2 -2.7745 -0.3780 -3.5908 H 1 UNK1 0.0292 24 H3 -2.7607 0.0638 -1.9458 H 1 UNK1 0.0292 25 H4 -0.5838 0.3256 -3.5169 H 1 UNK1 0.0630 26 H5 -0.4379 0.7931 -1.1859 H 1 UNK1 0.0725 27 H6 -1.3030 2.3102 -1.4073 H 1 UNK1 0.0725 28 H7 4.3075 0.0950 -6.5965 H 1 UNK1 0.0643 29 H8 6.9806 1.1904 -3.5350 H 1 UNK1 0.0643 30 H9 -3.1146 3.3198 -4.4161 H 1 UNK1 0.0560 31 H10 -3.0551 1.8589 -5.3293 H 1 UNK1 0.0560 @BOND 1 9 14 ar 2 9 10 ar 3 13 14 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 20 1 8 1 2 1 9 19 20 1 10 3 19 1 11 2 3 1 12 3 4 1 13 4 5 1 14 5 6 1 15 6 8 1 16 8 9 1 17 10 18 1 18 12 16 1 19 16 17 3 20 14 15 1 21 6 7 2 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 4 27 1 29 11 28 1 30 13 29 1 31 20 30 1 32 20 31 1 @MOLECULE FDBD02498 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1889 1.6281 1.4181 C.3 1 UNK1 -0.0647 2 C1 2.6891 1.8797 1.3429 C.3 1 UNK1 -0.0492 3 C2 3.3502 1.2945 0.0794 C.3 1 UNK1 -0.0153 4 C3 2.6764 1.7845 -1.2127 C.3 1 UNK1 -0.0583 5 C4 4.8576 1.5588 0.1033 C.ar 1 UNK1 0.0024 6 C5 5.3930 2.7257 -0.4776 C.ar 1 UNK1 -0.0244 7 C6 6.7767 2.9658 -0.4715 C.ar 1 UNK1 0.1289 8 C7 7.6579 2.0465 0.1051 C.ar 1 UNK1 0.0024 9 C8 7.1327 0.9021 0.7235 C.ar 1 UNK1 0.1708 10 C9 5.7473 0.6603 0.7374 C.ar 1 UNK1 0.1687 11 O 5.1466 -0.3523 1.5182 O.3 1 UNK1 -0.3920 12 C10 5.3823 -1.6961 1.2588 C.2 1 UNK1 0.5212 13 O1 6.0872 -2.1375 0.3643 O.2 1 UNK1 -0.2021 14 O2 4.6682 -2.4253 2.2062 O.3 1 UNK1 -0.3923 15 C11 4.6052 -3.8322 2.3422 C.ar 1 UNK1 0.1653 16 C12 4.8237 -4.7000 1.2704 C.ar 1 UNK1 -0.0147 17 C13 4.7163 -6.0835 1.4677 C.ar 1 UNK1 -0.0279 18 C14 4.4017 -6.5861 2.7399 C.ar 1 UNK1 0.1286 19 C15 4.1744 -5.7349 3.8230 C.ar 1 UNK1 0.0024 20 C16 4.2620 -4.3562 3.6001 C.ar 1 UNK1 0.1705 21 N 3.9546 -3.4673 4.7072 N.pl3 1 UNK1 0.0601 22 O3 4.5336 -3.6863 5.7784 O.2 1 UNK1 -0.1260 23 O4 3.1017 -2.5913 4.5135 O.2 1 UNK1 -0.1260 24 N1 4.2853 -8.0277 2.9330 N.pl3 1 UNK1 0.0565 25 O5 4.7111 -8.4908 3.9984 O.2 1 UNK1 -0.1261 26 O6 3.7580 -8.6792 2.0226 O.2 1 UNK1 -0.1261 27 N2 8.0738 0.0173 1.3973 N.pl3 1 UNK1 0.0601 28 O7 7.7571 -0.4125 2.5135 O.2 1 UNK1 -0.1260 29 O8 9.1423 -0.2161 0.8159 O.2 1 UNK1 -0.1260 30 N3 7.2974 4.2154 -1.0470 N.pl3 1 UNK1 0.0565 31 O9 8.5233 4.3857 -1.0297 O.2 1 UNK1 -0.1261 32 O10 6.4778 5.0246 -1.5020 O.2 1 UNK1 -0.1261 33 H 0.7994 2.0599 2.3163 H 1 UNK1 0.0230 34 H1 1.0036 0.5743 1.4195 H 1 UNK1 0.0230 35 H2 0.7097 2.0734 0.5714 H 1 UNK1 0.0230 36 H3 3.1497 1.4375 2.2015 H 1 UNK1 0.0268 37 H4 2.8281 2.9400 1.3074 H 1 UNK1 0.0268 38 H5 3.2069 0.2342 0.0856 H 1 UNK1 0.0347 39 H6 2.7801 2.8468 -1.2883 H 1 UNK1 0.0236 40 H7 1.6378 1.5281 -1.1927 H 1 UNK1 0.0236 41 H8 3.1424 1.3197 -2.0563 H 1 UNK1 0.0236 42 H9 4.7593 3.4136 -0.9137 H 1 UNK1 0.0644 43 H10 8.6770 2.2069 0.0763 H 1 UNK1 0.0664 44 H11 5.0627 -4.3252 0.3390 H 1 UNK1 0.0656 45 H12 4.8683 -6.7315 0.6790 H 1 UNK1 0.0641 46 H13 3.9491 -6.1103 4.7575 H 1 UNK1 0.0664 @BOND 1 15 16 ar 2 16 17 ar 3 15 20 ar 4 19 20 ar 5 18 19 ar 6 17 18 ar 7 5 10 ar 8 5 6 ar 9 9 10 ar 10 8 9 ar 11 7 8 ar 12 6 7 ar 13 1 2 1 14 2 3 1 15 3 5 1 16 7 30 1 17 30 32 2 18 30 31 2 19 9 27 1 20 27 29 2 21 27 28 2 22 10 11 1 23 11 12 1 24 12 14 1 25 14 15 1 26 18 24 1 27 24 26 2 28 24 25 2 29 20 21 1 30 21 23 2 31 21 22 2 32 12 13 2 33 3 4 1 34 1 33 1 35 1 34 1 36 1 35 1 37 2 36 1 38 2 37 1 39 3 38 1 40 4 39 1 41 4 40 1 42 4 41 1 43 6 42 1 44 8 43 1 45 16 44 1 46 17 45 1 47 19 46 1 @MOLECULE FDBD02499 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7422 -6.1063 -2.0113 C.2 1 UNK1 -0.0995 2 C1 6.2155 -5.0865 -1.2824 C.2 1 UNK1 -0.0540 3 C2 7.6461 -4.9404 -0.8707 C.3 1 UNK1 0.1139 4 O 8.2061 -3.7385 -1.4012 O.3 1 UNK1 -0.4293 5 C3 8.6931 -3.8935 -2.6597 C.2 1 UNK1 0.5160 6 O1 8.0122 -3.9597 -3.6720 O.2 1 UNK1 -0.2024 7 O2 10.0761 -3.9458 -2.5918 O.3 1 UNK1 -0.3928 8 C4 10.7304 -4.1480 -3.8188 C.ar 1 UNK1 0.1612 9 C5 11.4238 -3.0765 -4.4031 C.ar 1 UNK1 0.0581 10 C6 12.2258 -3.2882 -5.5323 C.ar 1 UNK1 -0.0276 11 C7 12.3345 -4.5694 -6.0817 C.ar 1 UNK1 0.0540 12 C8 11.6219 -5.6321 -5.5191 C.ar 1 UNK1 -0.0276 13 C9 10.8345 -5.4300 -4.3799 C.ar 1 UNK1 0.0581 14 I 9.9401 -7.1354 -3.5577 I 1 UNK1 -0.0399 15 C10 13.2156 -4.8148 -7.1860 C.1 1 UNK1 0.0992 16 N 13.9456 -5.0336 -8.0606 N.1 1 UNK1 -0.1909 17 I1 11.3505 -1.1381 -3.6158 I 1 UNK1 -0.0399 18 H 4.7410 -6.1425 -2.2591 H 1 UNK1 0.0533 19 H1 6.3788 -6.8556 -2.3249 H 1 UNK1 0.0533 20 H2 5.5505 -4.3551 -0.9861 H 1 UNK1 0.0600 21 H3 8.2034 -5.7779 -1.2353 H 1 UNK1 0.0744 22 H4 7.6931 -4.8985 0.1974 H 1 UNK1 0.0744 23 H5 12.7361 -2.4988 -5.9584 H 1 UNK1 0.0642 24 H6 11.6766 -6.5702 -5.9458 H 1 UNK1 0.0642 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 2 8 2 3 1 9 3 4 1 10 4 5 1 11 5 7 1 12 7 8 1 13 9 17 1 14 11 15 1 15 15 16 3 16 13 14 1 17 5 6 2 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 10 23 1 24 12 24 1 @MOLECULE FDBD02500 62 63 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2949 7.1471 2.2401 C.3 1 UNK1 -0.0027 2 C1 -0.4926 6.2414 3.1747 C.3 1 UNK1 0.1748 3 N 0.2612 5.5523 4.2115 N.4 1 UNK1 -0.0754 4 C2 -0.2999 4.7069 5.1544 C.3 1 UNK1 0.4105 5 C3 0.6625 4.6083 6.1694 C.3 1 UNK1 0.1566 6 C4 1.8105 5.2092 5.5848 C.3 1 UNK1 0.0811 7 N1 1.5668 5.7955 4.4150 N.4 1 UNK1 -0.1666 8 C5 0.5499 4.0257 7.5111 C.2 1 UNK1 0.2049 9 O -0.3515 3.2513 7.8184 O.2 1 UNK1 -0.2862 10 C6 1.4681 4.4120 8.6370 C.3 1 UNK1 0.0291 11 C7 1.9331 5.7309 8.7161 C.3 1 UNK1 -0.0486 12 C8 2.6620 6.1517 9.8224 C.3 1 UNK1 -0.0326 13 C9 2.8654 5.2841 10.9020 C.3 1 UNK1 0.1296 14 C10 2.3717 3.9659 10.8843 C.3 1 UNK1 0.1489 15 C11 1.7428 3.4961 9.7037 C.3 1 UNK1 0.0039 16 C12 1.3930 2.0375 9.5278 C.3 1 UNK1 -0.0355 17 O1 2.6826 3.1862 11.9634 O.3 1 UNK1 -0.4875 18 C13 1.6953 2.3582 12.5917 C.3 1 UNK1 0.1129 19 C14 0.6074 3.0620 13.4063 C.3 1 UNK1 0.0814 20 O2 -0.1920 2.0307 14.0073 O.3 1 UNK1 -0.3796 21 C15 -1.3238 2.5315 14.7025 C.3 1 UNK1 0.0366 22 S 3.7505 5.9465 12.3074 S.O2 1 UNK1 -0.0024 23 O3 3.7750 7.3913 12.1502 O.2 1 UNK1 -0.1695 24 O4 3.2085 5.3700 13.5225 O.2 1 UNK1 -0.1695 25 C16 5.4115 5.3694 12.0692 C.3 1 UNK1 0.0597 26 O5 -1.5569 4.2994 4.9099 O.3 1 UNK1 -0.4015 27 C17 -2.1234 3.2323 5.6676 C.3 1 UNK1 0.2527 28 C18 -2.9574 3.8047 6.8132 C.3 1 UNK1 0.0103 29 O6 -2.9171 2.3228 4.8817 O.3 1 UNK1 -0.3940 30 C19 -3.9773 2.8096 4.2202 C.2 1 UNK1 0.5128 31 O7 -4.2370 3.9875 4.0167 O.2 1 UNK1 -0.2028 32 O8 -4.7845 1.7680 3.9076 O.3 1 UNK1 -0.4370 33 C20 -6.0895 2.1565 3.4849 C.3 1 UNK1 0.0851 34 H -0.3703 7.5909 1.5291 H 1 UNK1 0.0291 35 H1 1.0349 6.5711 1.7249 H 1 UNK1 0.0291 36 H2 0.7740 7.9165 2.8088 H 1 UNK1 0.0291 37 H3 -0.9730 5.4968 2.5749 H 1 UNK1 0.1052 38 H4 -1.1589 6.8933 3.7000 H 1 UNK1 0.1052 39 H5 2.7436 5.1925 6.0253 H 1 UNK1 0.0873 40 H6 2.1930 6.2890 3.8374 H 1 UNK1 0.2360 41 H7 1.7337 6.3929 7.9499 H 1 UNK1 0.0625 42 H8 3.0541 7.1060 9.8479 H 1 UNK1 0.0638 43 H9 0.9287 1.8945 8.5744 H 1 UNK1 0.0279 44 H10 0.7182 1.7367 10.3018 H 1 UNK1 0.0279 45 H11 2.2842 1.4479 9.5825 H 1 UNK1 0.0279 46 H12 2.2084 1.6890 13.2504 H 1 UNK1 0.0720 47 H13 1.1743 1.8889 11.7835 H 1 UNK1 0.0720 48 H14 0.0034 3.6706 12.7663 H 1 UNK1 0.0593 49 H15 1.0365 3.6990 14.1513 H 1 UNK1 0.0593 50 H16 -1.8732 1.7158 15.1240 H 1 UNK1 0.0524 51 H17 -1.9504 3.0701 14.0227 H 1 UNK1 0.0524 52 H18 -1.0009 3.1862 15.4848 H 1 UNK1 0.0524 53 H19 5.4382 4.3052 12.1769 H 1 UNK1 0.0468 54 H20 6.0530 5.8180 12.7987 H 1 UNK1 0.0468 55 H21 5.7449 5.6371 11.0883 H 1 UNK1 0.0468 56 H22 -1.3057 2.6579 6.0502 H 1 UNK1 0.1206 57 H23 -3.7693 4.3752 6.4129 H 1 UNK1 0.0301 58 H24 -2.3432 4.4361 7.4207 H 1 UNK1 0.0301 59 H25 -3.3436 3.0036 7.4081 H 1 UNK1 0.0301 60 H26 -6.6651 1.2838 3.2568 H 1 UNK1 0.0662 61 H27 -6.0135 2.7716 2.6127 H 1 UNK1 0.0662 62 H28 -6.5693 2.7056 4.2679 H 1 UNK1 0.0662 @BOND 1 10 15 1 2 10 11 1 3 14 15 1 4 13 14 1 5 12 13 1 6 11 12 1 7 5 6 1 8 6 7 1 9 4 5 1 10 3 4 1 11 3 7 1 12 1 2 1 13 2 3 1 14 4 26 1 15 26 27 1 16 27 29 1 17 29 30 1 18 30 32 1 19 32 33 1 20 30 31 2 21 27 28 1 22 5 8 1 23 8 10 1 24 13 22 1 25 22 25 1 26 22 24 2 27 22 23 2 28 14 17 1 29 17 18 1 30 18 19 1 31 19 20 1 32 20 21 1 33 15 16 1 34 8 9 2 35 1 34 1 36 1 35 1 37 1 36 1 38 2 37 1 39 2 38 1 40 6 39 1 41 7 40 1 42 11 41 1 43 12 42 1 44 16 43 1 45 16 44 1 46 16 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 28 59 1 61 33 60 1 62 33 61 1 63 33 62 1 @MOLECULE FDBD02501 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5247 -1.6709 5.5163 C.3 1 UNK1 -0.0649 2 C1 5.3923 -0.7224 5.9076 C.3 1 UNK1 -0.0504 3 C2 5.2047 0.4687 4.9583 C.3 1 UNK1 -0.0069 4 C3 5.5524 1.8786 5.4755 C.2 1 UNK1 0.0893 5 N 4.7918 2.9196 5.2592 N.2 1 UNK1 -0.0887 6 O 3.5793 2.6610 4.6068 O.2 1 UNK1 -0.3894 7 C4 2.9788 3.9309 4.3323 C.3 1 UNK1 0.1359 8 C5 1.4903 3.7871 4.2524 C.2 1 UNK1 -0.0517 9 C6 0.7406 4.2496 3.2429 C.2 1 UNK1 -0.0994 10 C7 6.8676 2.1286 6.1689 C.2 1 UNK1 0.0257 11 C8 7.1164 3.2258 6.9260 C.2 1 UNK1 0.1643 12 C9 8.4591 3.5813 7.5513 C.3 1 UNK1 0.0166 13 C10 9.5826 2.5220 7.3977 C.3 1 UNK1 -0.0124 14 C11 10.5504 2.5782 8.5990 C.3 1 UNK1 -0.0584 15 C12 10.4398 2.8606 6.1470 C.3 1 UNK1 -0.0584 16 C13 8.9528 1.1141 7.2217 C.3 1 UNK1 0.0690 17 C14 8.0298 1.2195 6.0226 C.2 1 UNK1 -0.1376 18 O1 8.2864 0.6913 4.9431 O.3 1 UNK1 -0.8312 19 C15 8.2019 0.5155 8.4096 C.2 1 UNK1 0.3133 20 O2 7.8414 -0.6562 8.4481 O.2 1 UNK1 -0.2502 21 O3 7.9211 1.4219 9.3739 O.3 1 UNK1 -0.4675 22 C16 7.1657 0.9566 10.4969 C.3 1 UNK1 0.0817 23 O4 6.1146 4.1312 7.2321 O.2 1 UNK1 -0.2920 24 H 6.5845 -2.4677 6.2280 H 1 UNK1 0.0230 25 H1 7.4505 -1.1346 5.5027 H 1 UNK1 0.0230 26 H2 6.3320 -2.0746 4.5443 H 1 UNK1 0.0230 27 H3 5.5985 -0.3411 6.8859 H 1 UNK1 0.0266 28 H4 4.4880 -1.2927 5.8635 H 1 UNK1 0.0266 29 H5 4.1749 0.4830 4.6680 H 1 UNK1 0.0329 30 H6 5.9110 0.2942 4.1737 H 1 UNK1 0.0329 31 H7 3.3493 4.3040 3.4004 H 1 UNK1 0.0769 32 H8 3.2240 4.6129 5.1195 H 1 UNK1 0.0769 33 H9 1.0107 3.2999 5.0255 H 1 UNK1 0.0601 34 H10 1.1860 4.7419 2.4528 H 1 UNK1 0.0533 35 H11 -0.2823 4.1136 3.2554 H 1 UNK1 0.0533 36 H12 8.8008 4.4889 7.0991 H 1 UNK1 0.0351 37 H13 8.2765 3.6578 8.6028 H 1 UNK1 0.0351 38 H14 10.0163 2.3523 9.4982 H 1 UNK1 0.0235 39 H15 10.9723 3.5588 8.6716 H 1 UNK1 0.0235 40 H16 11.3335 1.8625 8.4599 H 1 UNK1 0.0235 41 H17 9.8215 2.8379 5.2740 H 1 UNK1 0.0235 42 H18 11.2248 2.1404 6.0470 H 1 UNK1 0.0235 43 H19 10.8635 3.8368 6.2586 H 1 UNK1 0.0235 44 H20 9.7664 0.4292 7.1039 H 1 UNK1 0.0452 45 H21 7.0119 1.7637 11.1824 H 1 UNK1 0.0661 46 H22 7.7016 0.1703 10.9862 H 1 UNK1 0.0661 47 H23 6.2188 0.5880 10.1617 H 1 UNK1 0.0661 @BOND 1 13 16 1 2 12 13 1 3 16 17 1 4 10 17 2 5 10 11 0 6 11 12 1 7 1 2 1 8 2 3 1 9 3 4 1 10 4 10 1 11 11 23 2 12 16 19 1 13 19 21 1 14 21 22 1 15 19 20 2 16 13 15 1 17 13 14 1 18 17 18 0 19 4 5 2 20 5 6 1 21 6 7 1 22 7 8 1 23 8 9 2 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 12 36 1 37 12 37 1 38 14 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 22 45 1 46 22 46 1 47 22 47 1 @MOLECULE FDBD02502 61 62 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0010 -2.9237 7.5996 C.3 1 UNK1 -0.0649 2 C1 2.4881 -2.4363 6.2615 C.3 1 UNK1 -0.0489 3 C2 3.5158 -1.7784 5.3496 C.3 1 UNK1 0.0102 4 C3 4.8060 -2.4015 4.8041 C.2 1 UNK1 0.1637 5 O 5.5547 -1.6714 4.1413 O.2 1 UNK1 -0.2920 6 C4 5.2457 -3.8249 4.9827 C.ar 1 UNK1 0.0235 7 C5 4.3911 -4.8948 4.7039 C.ar 1 UNK1 -0.0395 8 C6 3.0021 -4.8196 4.1489 C.3 1 UNK1 -0.0390 9 C7 4.8597 -6.1834 4.9577 C.ar 1 UNK1 -0.0550 10 C8 6.1935 -6.4592 5.2937 C.ar 1 UNK1 -0.0465 11 C9 6.4325 -7.8753 5.7033 C.3 1 UNK1 -0.0394 12 C10 7.1532 -5.4348 5.2355 C.ar 1 UNK1 -0.0371 13 C11 6.6357 -4.0956 5.2610 C.ar 1 UNK1 -0.0360 14 C12 7.5716 -2.9449 5.5852 C.3 1 UNK1 -0.0388 15 C13 8.6644 -5.6694 4.9355 C.3 1 UNK1 -0.0058 16 C14 9.5739 -6.3381 5.9791 C.3 1 UNK1 0.0176 17 C15 9.6087 -7.8496 5.9083 C.2 1 UNK1 0.1643 18 C16 9.2761 -8.5487 4.8000 C.2 1 UNK1 0.0250 19 C17 8.8409 -10.0204 4.7422 C.2 1 UNK1 0.0890 20 N 8.3745 -10.8176 5.6598 N.2 1 UNK1 -0.0890 21 O1 8.1914 -10.2614 6.9217 O.2 1 UNK1 -0.3938 22 C18 7.7292 -11.2917 7.7961 C.3 1 UNK1 0.1151 23 C19 7.5339 -10.7229 9.1878 C.3 1 UNK1 -0.0281 24 C20 8.7028 -10.6655 3.3525 C.3 1 UNK1 -0.0094 25 C21 7.3911 -10.2417 2.6913 C.3 1 UNK1 -0.0597 26 C22 9.3437 -7.7285 3.5417 C.2 1 UNK1 -0.1512 27 O2 9.7871 -8.2047 2.4975 O.3 1 UNK1 -0.8317 28 C23 8.9172 -6.2773 3.5508 C.3 1 UNK1 -0.0388 29 O3 9.9182 -8.4594 7.1076 O.2 1 UNK1 -0.2920 30 H 2.1968 -3.3646 8.1507 H 1 UNK1 0.0230 31 H1 3.4005 -2.0981 8.1506 H 1 UNK1 0.0230 32 H2 3.7683 -3.6529 7.4433 H 1 UNK1 0.0230 33 H3 1.7128 -1.7230 6.4486 H 1 UNK1 0.0267 34 H4 2.1619 -3.3129 5.7419 H 1 UNK1 0.0267 35 H5 3.8354 -0.9062 5.8806 H 1 UNK1 0.0345 36 H6 2.9456 -1.7501 4.4446 H 1 UNK1 0.0345 37 H7 2.7366 -3.7954 3.9896 H 1 UNK1 0.0278 38 H8 2.3169 -5.2621 4.8414 H 1 UNK1 0.0278 39 H9 2.9604 -5.3476 3.2192 H 1 UNK1 0.0278 40 H10 4.1948 -6.9702 4.8955 H 1 UNK1 0.0623 41 H11 7.4669 -8.0075 5.9430 H 1 UNK1 0.0278 42 H12 6.1664 -8.5290 4.8991 H 1 UNK1 0.0278 43 H13 5.8355 -8.1040 6.5613 H 1 UNK1 0.0278 44 H14 7.0267 -2.0244 5.5613 H 1 UNK1 0.0278 45 H15 8.3598 -2.9117 4.8623 H 1 UNK1 0.0278 46 H16 7.9879 -3.0877 6.5605 H 1 UNK1 0.0278 47 H17 8.9838 -4.6493 4.9831 H 1 UNK1 0.0356 48 H18 9.2281 -6.0574 6.9520 H 1 UNK1 0.0351 49 H19 10.5688 -6.0019 5.7742 H 1 UNK1 0.0351 50 H20 8.4514 -12.0804 7.8312 H 1 UNK1 0.0720 51 H21 6.7987 -11.6763 7.4340 H 1 UNK1 0.0720 52 H22 8.4645 -10.3384 9.5498 H 1 UNK1 0.0263 53 H23 7.1877 -11.4946 9.8432 H 1 UNK1 0.0263 54 H24 6.8116 -9.9342 9.1527 H 1 UNK1 0.0263 55 H25 8.7166 -11.7304 3.4560 H 1 UNK1 0.0327 56 H26 9.5184 -10.3430 2.7396 H 1 UNK1 0.0327 57 H27 6.5678 -10.5594 3.2963 H 1 UNK1 0.0233 58 H28 7.3175 -10.6925 1.7237 H 1 UNK1 0.0233 59 H29 7.3700 -9.1766 2.5911 H 1 UNK1 0.0233 60 H30 9.6865 -5.7052 3.0756 H 1 UNK1 0.0304 61 H31 7.9769 -6.2455 3.0413 H 1 UNK1 0.0304 @BOND 1 6 13 ar 2 6 7 ar 3 12 13 ar 4 10 12 ar 5 9 10 ar 6 7 9 ar 7 15 28 1 8 15 16 1 9 26 28 1 10 18 26 2 11 17 18 0 12 16 17 1 13 1 2 1 14 2 3 1 15 3 4 1 16 4 6 1 17 12 15 1 18 17 29 2 19 26 27 0 20 18 19 1 21 19 24 1 22 24 25 1 23 19 20 2 24 20 21 1 25 21 22 1 26 22 23 1 27 10 11 1 28 7 8 1 29 13 14 1 30 4 5 2 31 1 30 1 32 1 31 1 33 1 32 1 34 2 33 1 35 2 34 1 36 3 35 1 37 3 36 1 38 8 37 1 39 8 38 1 40 8 39 1 41 9 40 1 42 11 41 1 43 11 42 1 44 11 43 1 45 14 44 1 46 14 45 1 47 14 46 1 48 15 47 1 49 16 48 1 50 16 49 1 51 22 50 1 52 22 51 1 53 23 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 25 57 1 59 25 58 1 60 25 59 1 61 28 60 1 62 28 61 1 @MOLECULE FDBD02503 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3279 -0.3830 -1.2248 C.3 1 UNK1 -0.0597 2 C1 1.9249 0.8842 -1.8151 C.3 1 UNK1 -0.0094 3 C2 2.7536 1.6506 -0.7866 C.2 1 UNK1 0.0890 4 N 2.2140 2.4804 0.0733 N.2 1 UNK1 -0.0887 5 O 0.8162 2.5182 -0.0487 O.2 1 UNK1 -0.3893 6 C3 0.3018 3.6163 0.7059 C.3 1 UNK1 0.1372 7 C4 -1.1891 3.5327 0.6680 C.2 1 UNK1 -0.0335 8 C5 -1.9694 4.4250 0.0526 C.2 1 UNK1 0.0039 9 Cl -3.6777 4.2960 0.0303 Cl 1 UNK1 -0.0922 10 C6 4.2514 1.4766 -0.7649 C.2 1 UNK1 0.0250 11 C7 5.0473 2.4798 -0.3219 C.2 1 UNK1 0.1640 12 C8 6.5600 2.4340 -0.2922 C.3 1 UNK1 0.0136 13 C9 7.1834 1.3013 -1.1311 C.3 1 UNK1 -0.0305 14 C10 7.2209 1.7014 -2.6288 C.3 1 UNK1 -0.0379 15 C11 8.1490 0.8802 -3.5509 C.3 1 UNK1 0.0027 16 C12 7.7441 -0.5708 -3.7810 C.3 1 UNK1 -0.0533 17 S 8.3235 1.7333 -5.1830 S.3 1 UNK1 -0.1579 18 C13 6.5935 1.7528 -5.7616 C.3 1 UNK1 -0.0089 19 C14 6.5253 2.3149 -7.1706 C.3 1 UNK1 -0.0562 20 C15 6.3814 0.0387 -0.8267 C.3 1 UNK1 -0.0428 21 C16 4.9347 0.2272 -1.2232 C.2 1 UNK1 -0.1515 22 O1 4.3609 -0.6355 -1.8777 O.3 1 UNK1 -0.8317 23 O2 4.5583 3.6804 0.1684 O.2 1 UNK1 -0.2920 24 H 0.7563 -0.8904 -1.9736 H 1 UNK1 0.0233 25 H1 0.6923 -0.1284 -0.4026 H 1 UNK1 0.0233 26 H2 2.1148 -1.0222 -0.8827 H 1 UNK1 0.0233 27 H3 1.1311 1.5137 -2.1594 H 1 UNK1 0.0327 28 H4 2.5700 0.6046 -2.6217 H 1 UNK1 0.0327 29 H5 0.6264 4.5397 0.2736 H 1 UNK1 0.0769 30 H6 0.6545 3.5761 1.7153 H 1 UNK1 0.0769 31 H7 -1.6431 2.7385 1.1456 H 1 UNK1 0.0615 32 H8 -1.5261 5.2233 -0.4282 H 1 UNK1 0.0744 33 H9 6.9296 3.3669 -0.6637 H 1 UNK1 0.0348 34 H10 6.8382 2.2475 0.7240 H 1 UNK1 0.0348 35 H11 8.2066 1.1140 -0.8802 H 1 UNK1 0.0308 36 H12 7.5345 2.7230 -2.6822 H 1 UNK1 0.0279 37 H13 6.2319 1.5136 -2.9915 H 1 UNK1 0.0279 38 H14 9.0796 0.8312 -3.0251 H 1 UNK1 0.0409 39 H15 6.8130 -0.6021 -4.3072 H 1 UNK1 0.0240 40 H16 7.6377 -1.0652 -2.8381 H 1 UNK1 0.0240 41 H17 8.4973 -1.0639 -4.3593 H 1 UNK1 0.0240 42 H18 6.0076 2.3639 -5.1072 H 1 UNK1 0.0374 43 H19 6.2114 0.7534 -5.7625 H 1 UNK1 0.0374 44 H20 6.9066 3.3147 -7.1746 H 1 UNK1 0.0238 45 H21 5.5085 2.3196 -7.5039 H 1 UNK1 0.0238 46 H22 7.1127 1.7065 -7.8261 H 1 UNK1 0.0238 47 H23 6.4358 -0.1698 0.2214 H 1 UNK1 0.0301 48 H24 6.7916 -0.7770 -1.3847 H 1 UNK1 0.0301 @BOND 1 13 20 1 2 12 13 1 3 20 21 1 4 10 21 2 5 10 11 0 6 11 12 1 7 1 2 1 8 2 3 1 9 3 10 1 10 11 23 2 11 13 14 1 12 14 15 1 13 15 17 1 14 17 18 1 15 18 19 1 16 15 16 1 17 21 22 0 18 3 4 2 19 4 5 1 20 5 6 1 21 6 7 1 22 7 8 2 23 8 9 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 6 29 1 30 6 30 1 31 7 31 1 32 8 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 @MOLECULE FDBD02504 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8389 2.3803 9.9182 C.3 1 UNK1 -0.0649 2 C1 10.0706 3.2712 8.7054 C.3 1 UNK1 -0.0504 3 C2 10.6297 2.5098 7.4971 C.3 1 UNK1 -0.0069 4 C3 9.5812 1.9174 6.5389 C.2 1 UNK1 0.0892 5 N 8.4643 1.4999 7.0474 N.2 1 UNK1 -0.0887 6 O 7.5017 1.0934 6.0867 O.2 1 UNK1 -0.3893 7 C4 7.4252 -0.3347 6.0161 C.3 1 UNK1 0.1372 8 C5 6.0261 -0.8360 5.8453 C.2 1 UNK1 -0.0335 9 C6 5.5892 -1.2884 4.6673 C.2 1 UNK1 0.0039 10 Cl 4.0809 -2.0640 4.4515 Cl 1 UNK1 -0.0922 11 C7 9.9826 1.7773 5.0937 C.2 1 UNK1 0.0250 12 C8 10.5785 2.7145 4.3305 C.2 1 UNK1 0.1640 13 C9 10.7871 2.5181 2.8453 C.3 1 UNK1 0.0136 14 C10 9.5907 1.7736 2.2210 C.3 1 UNK1 -0.0305 15 C11 8.3141 2.6624 2.2604 C.3 1 UNK1 -0.0379 16 C12 7.0014 2.1274 1.6347 C.3 1 UNK1 0.0027 17 C13 5.9433 3.2355 1.7041 C.3 1 UNK1 -0.0533 18 S 7.2693 1.5662 -0.0953 S.3 1 UNK1 -0.1579 19 C14 5.5748 1.1539 -0.6440 C.3 1 UNK1 -0.0089 20 C15 4.9442 0.0187 0.1416 C.3 1 UNK1 -0.0562 21 C16 9.4497 0.4274 2.9355 C.3 1 UNK1 -0.0428 22 C17 9.9058 0.4705 4.3893 C.2 1 UNK1 -0.1515 23 O1 10.2255 -0.5642 4.9799 O.3 1 UNK1 -0.8317 24 O2 10.9419 3.9557 4.8065 O.2 1 UNK1 -0.2920 25 H 9.4503 2.9680 10.7235 H 1 UNK1 0.0230 26 H1 10.7653 1.9353 10.2161 H 1 UNK1 0.0230 27 H2 9.1383 1.6115 9.6673 H 1 UNK1 0.0230 28 H3 10.7651 4.0393 8.9749 H 1 UNK1 0.0266 29 H4 9.1210 3.6721 8.4182 H 1 UNK1 0.0266 30 H5 11.2309 1.7048 7.8651 H 1 UNK1 0.0329 31 H6 11.1743 3.2309 6.9242 H 1 UNK1 0.0329 32 H7 7.8260 -0.7430 6.9203 H 1 UNK1 0.0769 33 H8 7.9836 -0.6437 5.1573 H 1 UNK1 0.0769 34 H9 5.3855 -0.8321 6.6544 H 1 UNK1 0.0615 35 H10 6.1954 -1.1629 3.8416 H 1 UNK1 0.0744 36 H11 10.8899 3.4740 2.3756 H 1 UNK1 0.0348 37 H12 11.6713 1.9343 2.6963 H 1 UNK1 0.0348 38 H13 9.7485 1.5713 1.1822 H 1 UNK1 0.0308 39 H14 8.5525 3.5747 1.7546 H 1 UNK1 0.0279 40 H15 8.0874 2.7363 3.3035 H 1 UNK1 0.0279 41 H16 6.6625 1.2746 2.1850 H 1 UNK1 0.0409 42 H17 6.2829 4.0879 1.1537 H 1 UNK1 0.0240 43 H18 5.7822 3.5114 2.7253 H 1 UNK1 0.0240 44 H19 5.0266 2.8803 1.2818 H 1 UNK1 0.0240 45 H20 5.6118 0.8724 -1.6756 H 1 UNK1 0.0374 46 H21 4.9712 2.0224 -0.4821 H 1 UNK1 0.0374 47 H22 5.5206 -0.8724 0.0057 H 1 UNK1 0.0238 48 H23 3.9462 -0.1454 -0.2075 H 1 UNK1 0.0238 49 H24 4.9212 0.2736 1.1805 H 1 UNK1 0.0238 50 H25 10.0398 -0.2977 2.4150 H 1 UNK1 0.0301 51 H26 8.4102 0.1736 2.9350 H 1 UNK1 0.0301 @BOND 1 14 21 1 2 13 14 1 3 21 22 1 4 11 22 2 5 11 12 0 6 12 13 1 7 1 2 1 8 2 3 1 9 3 4 1 10 4 11 1 11 12 24 2 12 14 15 1 13 15 16 1 14 16 18 1 15 18 19 1 16 19 20 1 17 16 17 1 18 22 23 0 19 4 5 2 20 5 6 1 21 6 7 1 22 7 8 1 23 8 9 2 24 9 10 1 25 1 25 1 26 1 26 1 27 1 27 1 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 13 36 1 37 13 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 17 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1 50 21 50 1 51 21 51 1 @MOLECULE FDBD02505 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5531 0.6291 -1.3699 C.3 1 UNK1 -0.0649 2 C1 2.1718 -0.7323 -1.6548 C.3 1 UNK1 -0.0504 3 C2 3.4659 -0.9793 -0.8782 C.3 1 UNK1 -0.0069 4 C3 4.6229 -0.1105 -1.3788 C.2 1 UNK1 0.0892 5 N 4.9585 1.0077 -0.7794 N.2 1 UNK1 -0.0890 6 O 4.1556 1.2887 0.3312 O.2 1 UNK1 -0.3938 7 C4 4.5449 2.5370 0.9045 C.3 1 UNK1 0.1151 8 C5 5.0945 2.2885 2.2944 C.3 1 UNK1 -0.0281 9 C6 5.4098 -0.5278 -2.6125 C.2 1 UNK1 0.0250 10 C7 6.3511 0.3034 -3.1282 C.2 1 UNK1 0.1640 11 C8 7.1940 0.0037 -4.3417 C.3 1 UNK1 0.0138 12 C9 6.6111 -1.0712 -5.2680 C.3 1 UNK1 -0.0279 13 C10 6.2372 -2.2528 -4.3680 C.3 1 UNK1 -0.0426 14 C11 5.2182 -1.8392 -3.3227 C.2 1 UNK1 -0.1515 15 O1 4.2797 -2.5908 -3.0695 O.3 1 UNK1 -0.8317 16 C12 5.4114 -0.6018 -6.1677 C.3 1 UNK1 -0.0285 17 C13 5.6263 0.7503 -6.8794 C.3 1 UNK1 -0.0485 18 C14 6.7400 0.7361 -7.9249 C.3 1 UNK1 -0.0437 19 C15 6.4689 -0.2340 -9.0684 C.3 1 UNK1 -0.0063 20 S 6.2688 -1.9432 -8.4887 S.3 1 UNK1 -0.1605 21 C16 4.9984 -1.6579 -7.2164 C.3 1 UNK1 -0.0032 22 O2 6.6650 1.5434 -2.5957 O.2 1 UNK1 -0.2920 23 H 0.6551 0.7393 -1.9411 H 1 UNK1 0.0230 24 H1 2.2449 1.3990 -1.6409 H 1 UNK1 0.0230 25 H2 1.3244 0.7058 -0.3274 H 1 UNK1 0.0230 26 H3 2.3854 -0.7967 -2.7013 H 1 UNK1 0.0266 27 H4 1.4667 -1.4741 -1.3426 H 1 UNK1 0.0266 28 H5 3.7386 -2.0086 -0.9837 H 1 UNK1 0.0329 29 H6 3.2857 -0.7239 0.1451 H 1 UNK1 0.0329 30 H7 3.6956 3.1851 0.9646 H 1 UNK1 0.0720 31 H8 5.2943 2.9977 0.2953 H 1 UNK1 0.0720 32 H9 4.3412 1.8279 2.8987 H 1 UNK1 0.0263 33 H10 5.3851 3.2194 2.7347 H 1 UNK1 0.0263 34 H11 5.9453 1.6427 2.2313 H 1 UNK1 0.0263 35 H12 7.3035 0.9071 -4.9046 H 1 UNK1 0.0348 36 H13 8.1259 -0.3776 -3.9797 H 1 UNK1 0.0348 37 H14 7.3487 -1.3391 -5.9953 H 1 UNK1 0.0310 38 H15 7.1176 -2.6103 -3.8761 H 1 UNK1 0.0301 39 H16 5.8088 -3.0221 -4.9759 H 1 UNK1 0.0301 40 H17 4.6196 -0.4694 -5.4603 H 1 UNK1 0.0311 41 H18 5.8695 1.4842 -6.1397 H 1 UNK1 0.0269 42 H19 4.7181 0.9723 -7.3998 H 1 UNK1 0.0269 43 H20 6.8404 1.7214 -8.3299 H 1 UNK1 0.0273 44 H21 7.6350 0.4130 -7.4356 H 1 UNK1 0.0273 45 H22 5.5726 0.0666 -9.5696 H 1 UNK1 0.0376 46 H23 7.3120 -0.2080 -9.7268 H 1 UNK1 0.0376 47 H24 4.1030 -1.3256 -7.6988 H 1 UNK1 0.0379 48 H25 4.8566 -2.5824 -6.6967 H 1 UNK1 0.0379 @BOND 1 12 13 1 2 11 12 1 3 13 14 1 4 9 14 2 5 9 10 0 6 10 11 1 7 16 21 1 8 16 17 1 9 20 21 1 10 19 20 1 11 18 19 1 12 17 18 1 13 1 2 1 14 2 3 1 15 3 4 1 16 4 9 1 17 10 22 2 18 12 16 1 19 14 15 0 20 4 5 2 21 5 6 1 22 6 7 1 23 7 8 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 3 28 1 30 3 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 8 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 21 47 1 49 21 48 1 @MOLECULE FDBD02506 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3729 -1.2988 -2.7093 C.3 1 UNK1 -0.0649 2 C1 3.4579 -0.4042 -2.1326 C.3 1 UNK1 -0.0504 3 C2 2.8638 0.7090 -1.2726 C.3 1 UNK1 -0.0069 4 C3 3.9662 1.5892 -0.6834 C.2 1 UNK1 0.0892 5 N 4.4576 1.3704 0.5121 N.2 1 UNK1 -0.0889 6 O 3.8545 0.2874 1.1578 O.2 1 UNK1 -0.3898 7 C4 4.0140 0.4495 2.5689 C.3 1 UNK1 0.1542 8 C5 2.8649 -0.2645 3.2886 C.3 1 UNK1 0.1337 9 C6 3.0306 -1.7817 3.1906 C.3 1 UNK1 -0.0245 10 O1 2.8681 0.0701 4.6817 O.3 1 UNK1 -0.4856 11 C7 2.2412 1.2165 5.0865 C.ar 1 UNK1 0.1211 12 C8 1.5550 2.1216 4.2746 C.ar 1 UNK1 -0.0185 13 C9 0.9552 3.2563 4.8346 C.ar 1 UNK1 -0.0399 14 C10 1.0449 3.4880 6.2055 C.ar 1 UNK1 0.0412 15 C11 1.7320 2.5969 7.0218 C.ar 1 UNK1 -0.0399 16 C12 2.3266 1.4637 6.4611 C.ar 1 UNK1 -0.0185 17 Cl 0.3048 4.8826 6.8871 Cl 1 UNK1 -0.0835 18 C13 4.5173 2.7609 -1.4812 C.2 1 UNK1 0.0250 19 C14 5.4359 3.5872 -0.9199 C.2 1 UNK1 0.1640 20 C15 6.0122 4.8112 -1.5867 C.3 1 UNK1 0.0138 21 C16 5.1459 5.3598 -2.7285 C.3 1 UNK1 -0.0279 22 C17 4.8388 4.1691 -3.6386 C.3 1 UNK1 -0.0426 23 C18 4.0974 3.0790 -2.8885 C.2 1 UNK1 -0.1515 24 O2 3.2063 2.4589 -3.4629 O.3 1 UNK1 -0.8317 25 C19 3.8574 6.1276 -2.2576 C.3 1 UNK1 -0.0285 26 C20 4.1337 7.2713 -1.2564 C.3 1 UNK1 -0.0485 27 C21 4.9534 8.4229 -1.8376 C.3 1 UNK1 -0.0437 28 C22 4.2739 9.1111 -3.0162 C.3 1 UNK1 -0.0063 29 S 3.8941 7.9664 -4.3754 S.3 1 UNK1 -0.1605 30 C23 3.0161 6.6903 -3.4225 C.3 1 UNK1 -0.0032 31 O3 5.9620 3.4167 0.3512 O.2 1 UNK1 -0.2920 32 H 2.8222 -2.0658 -3.3048 H 1 UNK1 0.0230 33 H1 1.7148 -0.7144 -3.3178 H 1 UNK1 0.0230 34 H2 1.8178 -1.7460 -1.9113 H 1 UNK1 0.0230 35 H3 4.0110 0.0346 -2.9366 H 1 UNK1 0.0266 36 H4 4.0950 -1.0027 -1.5155 H 1 UNK1 0.0266 37 H5 2.2999 0.2725 -0.4749 H 1 UNK1 0.0329 38 H6 2.2327 1.3164 -1.8871 H 1 UNK1 0.0329 39 H7 3.9982 1.4909 2.8140 H 1 UNK1 0.0761 40 H8 4.9487 0.0293 2.8767 H 1 UNK1 0.0761 41 H9 1.9525 0.0457 2.8235 H 1 UNK1 0.0765 42 H10 3.9472 -2.0715 3.6605 H 1 UNK1 0.0266 43 H11 3.0501 -2.0726 2.1611 H 1 UNK1 0.0266 44 H12 2.2105 -2.2625 3.6816 H 1 UNK1 0.0266 45 H13 1.4896 1.9538 3.2584 H 1 UNK1 0.0654 46 H14 0.4464 3.9214 4.2314 H 1 UNK1 0.0633 47 H15 1.8025 2.7715 8.0365 H 1 UNK1 0.0633 48 H16 2.8347 0.8013 7.0678 H 1 UNK1 0.0654 49 H17 6.1219 5.5777 -0.8482 H 1 UNK1 0.0348 50 H18 6.9477 4.5205 -2.0171 H 1 UNK1 0.0348 51 H19 5.6819 6.1210 -3.2560 H 1 UNK1 0.0310 52 H20 5.7584 3.7707 -4.0135 H 1 UNK1 0.0301 53 H21 4.2182 4.5088 -4.4413 H 1 UNK1 0.0301 54 H22 3.2976 5.3662 -1.7558 H 1 UNK1 0.0311 55 H23 4.6673 6.8663 -0.4220 H 1 UNK1 0.0269 56 H24 3.1829 7.6770 -0.9804 H 1 UNK1 0.0269 57 H25 5.1142 9.1480 -1.0674 H 1 UNK1 0.0273 58 H26 5.8714 8.0083 -2.1986 H 1 UNK1 0.0273 59 H27 3.3605 9.5517 -2.6748 H 1 UNK1 0.0376 60 H28 4.9521 9.8472 -3.3945 H 1 UNK1 0.0376 61 H29 2.1210 7.1184 -3.0219 H 1 UNK1 0.0379 62 H30 2.8056 5.8795 -4.0883 H 1 UNK1 0.0379 @BOND 1 11 12 ar 2 12 13 ar 3 11 16 ar 4 15 16 ar 5 14 15 ar 6 13 14 ar 7 21 22 1 8 20 21 1 9 22 23 1 10 18 23 2 11 18 19 0 12 19 20 1 13 25 30 1 14 25 26 1 15 29 30 1 16 28 29 1 17 27 28 1 18 26 27 1 19 1 2 1 20 2 3 1 21 3 4 1 22 4 18 1 23 19 31 2 24 21 25 1 25 23 24 0 26 4 5 2 27 5 6 1 28 6 7 1 29 7 8 1 30 8 10 1 31 10 11 1 32 14 17 1 33 8 9 1 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 2 36 1 39 3 37 1 40 3 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 9 44 1 47 12 45 1 48 13 46 1 49 15 47 1 50 16 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 30 61 1 64 30 62 1 @MOLECULE FDBD02507 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3154 -7.2368 4.0882 C.3 1 UNK1 -0.0649 2 C1 -0.3569 -5.7544 3.7606 C.3 1 UNK1 -0.0504 3 C2 0.3450 -4.8561 4.7751 C.3 1 UNK1 -0.0069 4 C3 1.8638 -4.9138 4.9879 C.2 1 UNK1 0.0892 5 N 2.4589 -4.2630 5.9456 N.2 1 UNK1 -0.0890 6 O 1.5723 -3.4777 6.6952 O.2 1 UNK1 -0.3938 7 C4 2.3263 -2.6583 7.5915 C.3 1 UNK1 0.1151 8 C5 2.4410 -3.3455 8.9388 C.3 1 UNK1 -0.0281 9 C6 2.7546 -5.7436 4.1292 C.2 1 UNK1 0.0250 10 C7 3.5818 -6.6148 4.7461 C.2 1 UNK1 0.1640 11 C8 4.6165 -7.4087 4.0075 C.3 1 UNK1 0.0136 12 C9 5.1781 -6.6264 2.8215 C.3 1 UNK1 -0.0305 13 C10 5.9625 -5.3216 3.1521 C.3 1 UNK1 -0.0379 14 C11 7.2623 -5.4462 3.9800 C.3 1 UNK1 0.0027 15 C12 8.1434 -4.2180 3.7197 C.3 1 UNK1 -0.0533 16 S 6.9414 -5.4456 5.7896 S.3 1 UNK1 -0.1579 17 C13 7.6222 -7.0705 6.2551 C.3 1 UNK1 -0.0089 18 C14 7.3315 -7.3519 7.7221 C.3 1 UNK1 -0.0562 19 C15 3.9812 -6.2959 1.9130 C.3 1 UNK1 -0.0428 20 C16 2.8865 -5.5490 2.6602 C.2 1 UNK1 -0.1515 21 O1 2.1323 -4.7901 2.0536 O.3 1 UNK1 -0.8317 22 O2 3.6437 -6.7650 6.1199 O.2 1 UNK1 -0.2920 23 H -0.8293 -7.7849 3.3264 H 1 UNK1 0.0230 24 H1 -0.7902 -7.4070 5.0319 H 1 UNK1 0.0230 25 H2 0.7025 -7.5629 4.1372 H 1 UNK1 0.0230 26 H3 -1.3824 -5.4545 3.7035 H 1 UNK1 0.0266 27 H4 0.1694 -5.6347 2.8367 H 1 UNK1 0.0266 28 H5 -0.1003 -5.0690 5.7245 H 1 UNK1 0.0329 29 H6 0.2112 -3.8835 4.3495 H 1 UNK1 0.0329 30 H7 1.8326 -1.7169 7.7133 H 1 UNK1 0.0720 31 H8 3.3054 -2.5013 7.1894 H 1 UNK1 0.0720 32 H9 1.4630 -3.5036 9.3430 H 1 UNK1 0.0263 33 H10 3.0075 -2.7300 9.6060 H 1 UNK1 0.0263 34 H11 2.9335 -4.2877 8.8178 H 1 UNK1 0.0263 35 H12 5.4161 -7.6469 4.6774 H 1 UNK1 0.0348 36 H13 4.1549 -8.2993 3.6351 H 1 UNK1 0.0348 37 H14 5.9178 -7.2489 2.3629 H 1 UNK1 0.0308 38 H15 5.2996 -4.6808 3.6951 H 1 UNK1 0.0279 39 H16 6.2861 -4.9558 2.2001 H 1 UNK1 0.0279 40 H17 7.7227 -6.3669 3.6882 H 1 UNK1 0.0409 41 H18 7.6261 -3.3352 4.0325 H 1 UNK1 0.0240 42 H19 8.3627 -4.1514 2.6745 H 1 UNK1 0.0240 43 H20 9.0561 -4.3106 4.2705 H 1 UNK1 0.0240 44 H21 8.6804 -7.0706 6.0966 H 1 UNK1 0.0374 45 H22 7.1667 -7.8291 5.6535 H 1 UNK1 0.0374 46 H23 7.7855 -6.5952 8.3272 H 1 UNK1 0.0238 47 H24 7.7310 -8.3083 7.9878 H 1 UNK1 0.0238 48 H25 6.2736 -7.3501 7.8828 H 1 UNK1 0.0238 49 H26 3.5763 -7.2091 1.5295 H 1 UNK1 0.0301 50 H27 4.3309 -5.6651 1.1227 H 1 UNK1 0.0301 @BOND 1 12 19 1 2 11 12 1 3 19 20 1 4 9 20 2 5 9 10 0 6 10 11 1 7 1 2 1 8 2 3 1 9 3 4 1 10 4 9 1 11 10 22 2 12 12 13 1 13 13 14 1 14 14 16 1 15 16 17 1 16 17 18 1 17 14 15 1 18 20 21 0 19 4 5 2 20 5 6 1 21 6 7 1 22 7 8 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 8 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 15 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 49 19 49 1 50 19 50 1 @MOLECULE FDBD02508 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9991 0.7913 -3.4769 C.3 1 UNK1 -0.0597 2 C1 2.4652 1.7624 -2.4080 C.3 1 UNK1 -0.0094 3 C2 3.1887 1.0349 -1.2827 C.2 1 UNK1 0.0890 4 N 2.5935 0.4823 -0.2622 N.2 1 UNK1 -0.0887 5 O 1.2051 0.6601 -0.3351 O.2 1 UNK1 -0.3893 6 C3 0.6058 0.2852 0.9039 C.3 1 UNK1 0.1372 7 C4 -0.6922 1.0168 1.0946 C.2 1 UNK1 -0.0335 8 C5 -1.1275 2.0268 0.3342 C.2 1 UNK1 0.0039 9 Cl -2.6161 2.8259 0.6137 Cl 1 UNK1 -0.0922 10 C6 4.6723 0.9764 -1.3705 C.2 1 UNK1 0.0250 11 C7 5.3843 2.0786 -1.0769 C.2 1 UNK1 0.1640 12 C8 6.8945 2.1169 -1.0924 C.3 1 UNK1 0.0138 13 C9 7.5360 0.9894 -1.9298 C.3 1 UNK1 -0.0285 14 C10 6.8788 -0.3295 -1.4815 C.3 1 UNK1 -0.0426 15 C11 5.3784 -0.2924 -1.6953 C.2 1 UNK1 -0.1515 16 O1 4.7698 -1.2759 -2.1102 O.3 1 UNK1 -0.8317 17 C12 7.4545 1.1995 -3.4840 C.3 1 UNK1 -0.0334 18 C13 7.9611 2.5722 -3.9723 C.3 1 UNK1 -0.0263 19 C14 9.4787 2.6848 -3.8894 C.3 1 UNK1 0.0479 20 O2 10.1000 1.6509 -4.6488 O.3 1 UNK1 -0.3797 21 C15 9.7504 0.3459 -4.1936 C.3 1 UNK1 0.0479 22 C16 8.2418 0.1272 -4.2721 C.3 1 UNK1 -0.0263 23 O3 4.7597 3.2621 -0.7352 O.2 1 UNK1 -0.2920 24 H 1.4955 1.3295 -4.2526 H 1 UNK1 0.0233 25 H1 1.3284 0.0790 -3.0437 H 1 UNK1 0.0233 26 H2 2.8447 0.2807 -3.8881 H 1 UNK1 0.0233 27 H3 1.6153 2.2722 -2.0047 H 1 UNK1 0.0327 28 H4 3.1447 2.4580 -2.8544 H 1 UNK1 0.0327 29 H5 1.2704 0.5294 1.7062 H 1 UNK1 0.0769 30 H6 0.4152 -0.7676 0.8951 H 1 UNK1 0.0769 31 H7 -1.2965 0.7157 1.8751 H 1 UNK1 0.0615 32 H8 -0.5408 2.3384 -0.4556 H 1 UNK1 0.0744 33 H9 7.2043 3.0572 -1.4984 H 1 UNK1 0.0348 34 H10 7.2209 1.9805 -0.0826 H 1 UNK1 0.0348 35 H11 8.5900 0.9803 -1.7456 H 1 UNK1 0.0310 36 H12 7.0799 -0.4844 -0.4420 H 1 UNK1 0.0301 37 H13 7.2856 -1.1277 -2.0665 H 1 UNK1 0.0301 38 H14 6.4046 1.1256 -3.6769 H 1 UNK1 0.0305 39 H15 7.5245 3.3373 -3.3649 H 1 UNK1 0.0290 40 H16 7.6777 2.6826 -4.9982 H 1 UNK1 0.0290 41 H17 9.7825 3.6355 -4.2750 H 1 UNK1 0.0560 42 H18 9.7767 2.5884 -2.8663 H 1 UNK1 0.0560 43 H19 10.2421 -0.3817 -4.8050 H 1 UNK1 0.0560 44 H20 10.0575 0.2462 -3.1735 H 1 UNK1 0.0560 45 H21 7.9412 0.1639 -5.2984 H 1 UNK1 0.0290 46 H22 8.0249 -0.8258 -3.8367 H 1 UNK1 0.0290 @BOND 1 13 14 1 2 12 13 1 3 14 15 1 4 10 15 2 5 10 11 0 6 11 12 1 7 17 22 1 8 17 18 1 9 21 22 1 10 20 21 1 11 19 20 1 12 18 19 1 13 1 2 1 14 2 3 1 15 3 10 1 16 11 23 2 17 13 17 1 18 15 16 0 19 3 4 2 20 4 5 1 21 5 6 1 22 6 7 1 23 7 8 2 24 8 9 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 @MOLECULE FDBD02509 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3019 -2.2576 2.5188 C.3 1 UNK1 -0.0597 2 C1 1.6880 -1.7772 1.1300 C.3 1 UNK1 -0.0094 3 C2 2.7299 -0.6651 1.2108 C.2 1 UNK1 0.0890 4 N 2.4244 0.5882 1.4375 N.2 1 UNK1 -0.0890 5 O 1.0448 0.7958 1.5398 O.2 1 UNK1 -0.3938 6 C3 0.8132 2.2015 1.6418 C.3 1 UNK1 0.1151 7 C4 -0.6794 2.4562 1.6185 C.3 1 UNK1 -0.0281 8 C5 4.1878 -1.0179 1.0972 C.2 1 UNK1 0.0250 9 C6 5.1066 -0.3155 1.7907 C.2 1 UNK1 0.1643 10 C7 6.5935 -0.5180 1.7022 C.3 1 UNK1 0.0176 11 C8 7.0813 -1.8297 1.0660 C.3 1 UNK1 -0.0058 12 C9 5.9935 -2.7610 0.5239 C.3 1 UNK1 -0.0388 13 C10 4.6773 -2.0966 0.2059 C.2 1 UNK1 -0.1512 14 O1 3.9918 -2.4869 -0.7381 O.3 1 UNK1 -0.8317 15 C11 8.2598 -1.5923 0.1044 C.ar 1 UNK1 -0.0378 16 C12 8.0837 -1.0481 -1.1959 C.ar 1 UNK1 -0.0465 17 C13 6.7521 -0.6330 -1.7640 C.3 1 UNK1 -0.0394 18 C14 9.1952 -0.8968 -2.0492 C.ar 1 UNK1 -0.0556 19 C15 10.4835 -1.2418 -1.6459 C.ar 1 UNK1 -0.0499 20 C16 11.6419 -1.0506 -2.5783 C.3 1 UNK1 -0.0397 21 C17 10.6690 -1.7259 -0.3542 C.ar 1 UNK1 -0.0556 22 C18 9.5852 -1.8966 0.5283 C.ar 1 UNK1 -0.0465 23 C19 9.9064 -2.4326 1.9023 C.3 1 UNK1 -0.0394 24 O2 4.7766 0.7354 2.6355 O.2 1 UNK1 -0.2920 25 H 0.5719 -3.0356 2.4369 H 1 UNK1 0.0233 26 H1 0.8927 -1.4419 3.0774 H 1 UNK1 0.0233 27 H2 2.1692 -2.6336 3.0201 H 1 UNK1 0.0233 28 H3 0.8165 -1.4058 0.6325 H 1 UNK1 0.0327 29 H4 2.1055 -2.5991 0.5868 H 1 UNK1 0.0327 30 H5 1.2759 2.7024 0.8172 H 1 UNK1 0.0720 31 H6 1.2298 2.5720 2.5551 H 1 UNK1 0.0720 32 H7 -1.0905 2.0839 0.7035 H 1 UNK1 0.0263 33 H8 -0.8629 3.5079 1.6901 H 1 UNK1 0.0263 34 H9 -1.1394 1.9568 2.4455 H 1 UNK1 0.0263 35 H10 6.9958 0.2893 1.1266 H 1 UNK1 0.0351 36 H11 6.9298 -0.5589 2.7171 H 1 UNK1 0.0351 37 H12 7.4606 -2.4072 1.8830 H 1 UNK1 0.0356 38 H13 5.8126 -3.5198 1.2563 H 1 UNK1 0.0304 39 H14 6.3651 -3.1419 -0.4044 H 1 UNK1 0.0304 40 H15 5.9873 -0.7912 -1.0326 H 1 UNK1 0.0278 41 H16 6.5386 -1.2163 -2.6352 H 1 UNK1 0.0278 42 H17 6.7844 0.4035 -2.0278 H 1 UNK1 0.0278 43 H18 9.0509 -0.5200 -2.9991 H 1 UNK1 0.0623 44 H19 12.5432 -1.3689 -2.0974 H 1 UNK1 0.0278 45 H20 11.7230 -0.0160 -2.8389 H 1 UNK1 0.0278 46 H21 11.4863 -1.6304 -3.4640 H 1 UNK1 0.0278 47 H22 11.6213 -1.9649 -0.0365 H 1 UNK1 0.0623 48 H23 9.0048 -2.5158 2.4724 H 1 UNK1 0.0278 49 H24 10.5808 -1.7651 2.3968 H 1 UNK1 0.0278 50 H25 10.3613 -3.3968 1.8116 H 1 UNK1 0.0278 @BOND 1 15 22 ar 2 15 16 ar 3 21 22 ar 4 19 21 ar 5 18 19 ar 6 16 18 ar 7 11 12 1 8 10 11 1 9 12 13 1 10 8 13 2 11 8 9 0 12 9 10 1 13 1 2 1 14 2 3 1 15 3 8 1 16 9 24 2 17 11 15 1 18 19 20 1 19 16 17 1 20 22 23 1 21 13 14 0 22 3 4 2 23 4 5 1 24 5 6 1 25 6 7 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 7 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 12 38 1 40 12 39 1 41 17 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 23 48 1 50 23 49 1 51 23 50 1 @MOLECULE FDBD02510 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0304 -1.8167 1.9471 C.3 1 UNK1 0.0596 2 S 6.7583 -0.7737 0.7182 S.O2 1 UNK1 -0.0052 3 O 8.1931 -0.7982 0.9532 O.2 1 UNK1 -0.1696 4 O1 6.2466 -1.1176 -0.5935 O.2 1 UNK1 -0.1696 5 C1 6.2396 0.9065 1.0308 C.ar 1 UNK1 0.1000 6 C2 7.1960 1.7892 1.5618 C.ar 1 UNK1 -0.0178 7 C3 6.9131 3.1502 1.6543 C.ar 1 UNK1 0.0428 8 C4 5.6916 3.6486 1.2137 C.ar 1 UNK1 -0.0426 9 C5 4.7309 2.7778 0.6942 C.ar 1 UNK1 -0.0477 10 C6 5.0010 1.3998 0.5859 C.ar 1 UNK1 0.0473 11 C7 3.8871 0.5043 0.2008 C.2 1 UNK1 0.1998 12 O2 3.7150 -0.4771 0.9156 O.2 1 UNK1 -0.2864 13 C8 2.9751 0.8661 -0.8587 C.ar 1 UNK1 0.0843 14 C9 3.1849 1.6475 -2.0237 C.ar 1 UNK1 0.0812 15 N 2.0827 1.7655 -2.7658 N.ar 1 UNK1 -0.0858 16 O3 1.1210 1.0178 -2.1094 O.2 1 UNK1 -0.3586 17 C10 1.6468 0.4964 -0.9652 C.ar 1 UNK1 0.1511 18 C11 0.8559 -0.3402 0.0308 C.3 1 UNK1 0.0206 19 C12 -0.6503 -0.1975 0.0680 C.3 1 UNK1 -0.0426 20 C13 -0.0417 -1.4270 -0.5155 C.3 1 UNK1 -0.0426 21 Cl 8.0852 4.2253 2.3085 Cl 1 UNK1 -0.0835 22 H 4.9684 -1.8332 1.8174 H 1 UNK1 0.0468 23 H1 6.2650 -1.4387 2.9202 H 1 UNK1 0.0468 24 H2 6.4174 -2.8093 1.8472 H 1 UNK1 0.0468 25 H3 8.1081 1.4290 1.8833 H 1 UNK1 0.0651 26 H4 5.4954 4.6602 1.2705 H 1 UNK1 0.0632 27 H5 3.8171 3.1466 0.3877 H 1 UNK1 0.0626 28 H6 4.0902 2.0773 -2.2700 H 1 UNK1 0.0871 29 H7 1.6397 -0.2852 0.7571 H 1 UNK1 0.0380 30 H8 -1.1352 0.5122 -0.5692 H 1 UNK1 0.0272 31 H9 -1.3708 -0.0036 0.8349 H 1 UNK1 0.0272 32 H10 -0.1248 -2.3603 0.0012 H 1 UNK1 0.0272 33 H11 -0.1236 -1.9364 -1.4529 H 1 UNK1 0.0272 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 13 14 ar 8 14 15 ar 9 13 17 ar 10 16 17 ar 11 15 16 ar 12 18 20 1 13 18 19 1 14 19 20 1 15 1 2 1 16 2 5 1 17 7 21 1 18 10 11 1 19 11 13 1 20 17 18 1 21 11 12 2 22 2 4 2 23 2 3 2 24 1 22 1 25 1 23 1 26 1 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 14 28 1 31 18 29 1 32 19 30 1 33 19 31 1 34 20 32 1 35 20 33 1 @MOLECULE FDBD02511 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7270 1.2937 0.9011 C.3 1 UNK1 0.0596 2 S 2.8724 0.2915 2.0945 S.O2 1 UNK1 -0.0052 3 O 3.1766 0.8503 3.3983 O.2 1 UNK1 -0.1696 4 O1 1.4890 0.1058 1.7068 O.2 1 UNK1 -0.1696 5 C1 3.6576 -1.3108 2.0405 C.ar 1 UNK1 0.0992 6 C2 4.5671 -1.6207 3.0721 C.ar 1 UNK1 -0.0246 7 C3 5.1804 -2.8813 3.1392 C.ar 1 UNK1 0.0566 8 C4 4.8983 -3.8163 2.1359 C.ar 1 UNK1 -0.0493 9 C5 3.9989 -3.5120 1.1104 C.ar 1 UNK1 -0.0485 10 C6 3.3205 -2.2817 1.0839 C.ar 1 UNK1 0.0472 11 C7 2.3537 -2.0311 -0.0170 C.2 1 UNK1 0.1998 12 O2 2.5710 -1.0432 -0.7128 O.2 1 UNK1 -0.2864 13 C8 1.2748 -2.9710 -0.2878 C.ar 1 UNK1 0.0843 14 C9 1.0539 -4.2859 0.1967 C.ar 1 UNK1 0.0812 15 N -0.0132 -4.8712 -0.3449 N.ar 1 UNK1 -0.0858 16 O3 -0.5676 -3.9121 -1.1641 O.2 1 UNK1 -0.3586 17 C10 0.1757 -2.7690 -1.1085 C.ar 1 UNK1 0.1511 18 C11 -0.2388 -1.4910 -1.8246 C.3 1 UNK1 0.0206 19 C12 -1.0130 -1.6005 -3.1223 C.3 1 UNK1 -0.0426 20 C13 -1.7283 -1.2007 -1.8793 C.3 1 UNK1 -0.0426 21 C14 6.1198 -3.2462 4.2677 C.3 1 UNK1 0.4175 22 F 5.6430 -4.2757 5.0188 F 1 UNK1 -0.1659 23 F1 7.3388 -3.6452 3.8128 F 1 UNK1 -0.1659 24 F2 6.3563 -2.2238 5.1324 F 1 UNK1 -0.1659 25 H 3.5333 0.9200 -0.0826 H 1 UNK1 0.0468 26 H1 4.7788 1.2600 1.0948 H 1 UNK1 0.0468 27 H2 3.3834 2.3045 0.9727 H 1 UNK1 0.0468 28 H3 4.7851 -0.9104 3.7883 H 1 UNK1 0.0642 29 H4 5.3592 -4.7395 2.1538 H 1 UNK1 0.0623 30 H5 3.8304 -4.2014 0.3611 H 1 UNK1 0.0625 31 H6 1.6584 -4.7426 0.8975 H 1 UNK1 0.0871 32 H7 0.6441 -0.9694 -1.5190 H 1 UNK1 0.0380 33 H8 -1.1939 -2.5620 -3.5556 H 1 UNK1 0.0272 34 H9 -0.9078 -1.1769 -4.0993 H 1 UNK1 0.0272 35 H10 -2.0809 -0.1968 -1.7659 H 1 UNK1 0.0272 36 H11 -2.5868 -1.5636 -1.3538 H 1 UNK1 0.0272 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 13 14 ar 8 14 15 ar 9 13 17 ar 10 16 17 ar 11 15 16 ar 12 18 20 1 13 18 19 1 14 19 20 1 15 1 2 1 16 2 5 1 17 7 21 1 18 21 24 1 19 21 23 1 20 21 22 1 21 10 11 1 22 11 13 1 23 17 18 1 24 11 12 2 25 2 4 2 26 2 3 2 27 1 25 1 28 1 26 1 29 1 27 1 30 6 28 1 31 8 29 1 32 9 30 1 33 14 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 @MOLECULE FDBD02512 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1249 -1.0088 1.8044 C.3 1 UNK1 -0.0306 2 C1 2.0481 0.0590 1.8073 C.3 1 UNK1 0.0900 3 O 2.6476 1.3584 1.9069 O.3 1 UNK1 -0.4608 4 C2 2.9877 1.9526 0.7340 C.2 1 UNK1 0.3506 5 O1 2.8270 1.4636 -0.3766 O.2 1 UNK1 -0.2440 6 C3 3.5703 3.3059 0.9686 C.2 1 UNK1 0.1253 7 C4 3.7334 4.1175 -0.0908 C.2 1 UNK1 -0.0278 8 C5 4.2587 5.4891 -0.0227 C.ar 1 UNK1 -0.0033 9 C6 5.6543 5.6789 -0.0807 C.ar 1 UNK1 -0.0312 10 C7 6.2415 6.9559 -0.0041 C.ar 1 UNK1 0.0451 11 C8 5.3653 8.0456 0.1325 C.ar 1 UNK1 -0.0384 12 C9 3.9756 7.8737 0.1899 C.ar 1 UNK1 -0.0410 13 C10 3.4216 6.6006 0.1132 C.ar 1 UNK1 0.0483 14 Cl 1.7025 6.4514 0.1903 Cl 1 UNK1 -0.0829 15 N 7.6613 7.1374 -0.0575 N.am 1 UNK1 -0.2029 16 C11 8.5928 6.1294 -0.1620 C.2 1 UNK1 0.2539 17 O2 8.4680 4.9194 -0.2367 O.2 1 UNK1 -0.2695 18 C12 9.9156 6.7576 -0.1708 C.2 1 UNK1 0.0234 19 C13 9.7496 8.0738 -0.0868 C.2 1 UNK1 0.0234 20 C14 10.8465 9.0701 -0.0452 C.3 1 UNK1 -0.0223 21 C15 12.1972 8.3810 0.2175 C.3 1 UNK1 -0.0486 22 C16 12.3499 7.0725 -0.5747 C.3 1 UNK1 -0.0486 23 C17 11.2238 6.0677 -0.2722 C.3 1 UNK1 -0.0223 24 C18 8.3135 8.3484 -0.0120 C.2 1 UNK1 0.2539 25 O3 7.8928 9.4903 0.0684 O.2 1 UNK1 -0.2695 26 Cl1 3.9950 3.7741 2.5782 Cl 1 UNK1 -0.0761 27 H 2.6696 -1.9742 1.7299 H 1 UNK1 0.0262 28 H1 3.6886 -0.9494 2.7119 H 1 UNK1 0.0262 29 H2 3.7763 -0.8562 0.9693 H 1 UNK1 0.0262 30 H3 1.3972 -0.0961 2.6423 H 1 UNK1 0.0695 31 H4 1.4899 -0.0019 0.8965 H 1 UNK1 0.0695 32 H5 3.4708 3.7512 -1.0192 H 1 UNK1 0.0641 33 H6 6.2660 4.8540 -0.1827 H 1 UNK1 0.0643 34 H7 5.7558 8.9990 0.1922 H 1 UNK1 0.0637 35 H8 3.3603 8.6962 0.2896 H 1 UNK1 0.0633 36 H9 10.8906 9.5834 -0.9830 H 1 UNK1 0.0315 37 H10 10.6531 9.7619 0.7478 H 1 UNK1 0.0315 38 H11 12.9844 9.0482 -0.0655 H 1 UNK1 0.0269 39 H12 12.2439 8.1399 1.2589 H 1 UNK1 0.0269 40 H13 13.2876 6.6244 -0.3202 H 1 UNK1 0.0269 41 H14 12.3001 7.3141 -1.6159 H 1 UNK1 0.0269 42 H15 11.4331 5.5747 0.6541 H 1 UNK1 0.0315 43 H16 11.1754 5.3565 -1.0701 H 1 UNK1 0.0315 @BOND 1 21 22 1 2 20 21 1 3 22 23 1 4 18 23 1 5 18 19 2 6 16 18 1 7 19 24 1 8 19 20 1 9 15 24 am 10 15 16 am 11 8 9 ar 12 9 10 ar 13 8 13 ar 14 12 13 ar 15 11 12 ar 16 10 11 ar 17 1 2 1 18 2 3 1 19 3 4 1 20 4 6 1 21 6 26 1 22 6 7 2 23 7 8 1 24 10 15 1 25 16 17 2 26 24 25 2 27 13 14 1 28 4 5 2 29 1 27 1 30 1 28 1 31 1 29 1 32 2 30 1 33 2 31 1 34 7 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 @MOLECULE FDBD02513 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0323 0.7390 -0.1460 C.3 1 UNK1 0.0321 2 N 2.3846 0.3129 -0.4398 N.am 1 UNK1 -0.1667 3 C1 2.6971 -1.0493 -0.4844 C.2 1 UNK1 0.3384 4 O 1.9008 -1.8727 -0.0346 O.2 1 UNK1 -0.2495 5 N1 3.9748 -1.3370 -1.0233 N.am 1 UNK1 -0.1905 6 C2 4.4357 -2.7092 -1.1315 C.ar 1 UNK1 0.0461 7 C3 3.9598 -3.7357 -0.3012 C.ar 1 UNK1 -0.0398 8 C4 4.4141 -5.0537 -0.4283 C.ar 1 UNK1 -0.0595 9 C5 5.3617 -5.3809 -1.3918 C.ar 1 UNK1 -0.0500 10 C6 5.8625 -4.3907 -2.2410 C.ar 1 UNK1 0.0566 11 C7 5.3898 -3.0698 -2.1036 C.ar 1 UNK1 -0.0282 12 C8 6.8925 -4.7123 -3.2958 C.3 1 UNK1 0.4175 13 F 6.4655 -4.3992 -4.5509 F 1 UNK1 -0.1659 14 F1 8.0578 -4.0321 -3.1160 F 1 UNK1 -0.1659 15 F2 7.2348 -6.0308 -3.3390 F 1 UNK1 -0.1659 16 C9 4.8783 -0.3020 -1.3254 C.2 1 UNK1 0.2556 17 O1 6.1001 -0.4319 -1.4514 O.2 1 UNK1 -0.2722 18 C10 4.2876 1.0944 -1.3901 C.3 1 UNK1 0.1503 19 O2 2.8871 1.0288 -1.5531 O.3 1 UNK1 -0.2668 20 H 0.9852 1.8079 -0.1552 H 1 UNK1 0.0454 21 H1 0.7464 0.3777 0.8197 H 1 UNK1 0.0454 22 H2 0.3660 0.3463 -0.8854 H 1 UNK1 0.0454 23 H3 3.2572 -3.5133 0.4213 H 1 UNK1 0.0636 24 H4 4.0436 -5.7866 0.1967 H 1 UNK1 0.0618 25 H5 5.6947 -6.3537 -1.4796 H 1 UNK1 0.0623 26 H6 5.7552 -2.3416 -2.7370 H 1 UNK1 0.0642 27 H7 4.5130 1.6150 -0.4829 H 1 UNK1 0.0681 28 H8 4.7106 1.6120 -2.2256 H 1 UNK1 0.0681 @BOND 1 7 8 ar 2 8 9 ar 3 6 7 ar 4 6 11 ar 5 10 11 ar 6 9 10 ar 7 2 19 1 8 2 3 am 9 18 19 1 10 16 18 1 11 5 16 am 12 3 5 am 13 1 2 1 14 16 17 2 15 5 6 1 16 10 12 1 17 12 15 1 18 12 14 1 19 12 13 1 20 3 4 2 21 1 20 1 22 1 21 1 23 1 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 18 27 1 29 18 28 1 @MOLECULE FDBD02514 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2893 -0.9940 0.5128 C.3 1 UNK1 -0.0486 2 C1 -2.5991 0.2440 -0.3444 C.3 1 UNK1 -0.0486 3 C2 -1.5846 1.3806 -0.1223 C.3 1 UNK1 -0.0223 4 C3 -0.2068 0.8423 -0.0270 C.2 1 UNK1 0.0234 5 C4 0.1026 -0.4430 0.1257 C.2 1 UNK1 0.0234 6 C5 -0.8771 -1.5475 0.2528 C.3 1 UNK1 -0.0223 7 C6 1.5610 -0.5571 0.1687 C.2 1 UNK1 0.2540 8 O 2.1235 -1.6308 0.3056 O.2 1 UNK1 -0.2695 9 N 2.0705 0.7049 -0.0044 N.am 1 UNK1 -0.2000 10 C7 3.4578 1.0310 -0.0459 C.ar 1 UNK1 0.0832 11 C8 4.4205 0.1795 0.5325 C.ar 1 UNK1 0.0062 12 C9 5.7893 0.4844 0.4921 C.ar 1 UNK1 0.1412 13 C10 6.2106 1.6495 -0.1624 C.ar 1 UNK1 0.0854 14 C11 5.2810 2.5002 -0.7493 C.ar 1 UNK1 -0.0027 15 C12 3.9253 2.1863 -0.6925 C.ar 1 UNK1 0.1467 16 F 3.0956 2.9769 -1.3861 F 1 UNK1 -0.2035 17 Cl 7.8836 2.0687 -0.2737 Cl 1 UNK1 -0.0797 18 O1 6.7676 -0.3175 1.0169 O.3 1 UNK1 -0.4847 19 C13 6.4612 -1.1199 2.1489 C.3 1 UNK1 0.1287 20 C14 6.1336 -0.3665 3.4325 C.2 1 UNK1 0.0789 21 O2 5.8492 0.8132 3.5572 O.co2 1 UNK1 -0.5463 22 O3 6.1668 -1.1699 4.5181 O.co2 1 UNK1 -0.5463 23 C15 1.0401 1.6137 -0.0531 C.2 1 UNK1 0.2540 24 O4 1.0397 2.8308 -0.0035 O.2 1 UNK1 -0.2695 25 H -3.0047 -1.7568 0.2864 H 1 UNK1 0.0269 26 H1 -2.3414 -0.7012 1.5406 H 1 UNK1 0.0269 27 H2 -3.5757 0.6010 -0.0921 H 1 UNK1 0.0269 28 H3 -2.5418 -0.0482 -1.3721 H 1 UNK1 0.0269 29 H4 -1.8249 1.8934 0.7856 H 1 UNK1 0.0315 30 H5 -1.6343 2.0531 -0.9530 H 1 UNK1 0.0315 31 H6 -0.8842 -2.1168 -0.6531 H 1 UNK1 0.0315 32 H7 -0.5927 -2.1666 1.0779 H 1 UNK1 0.0315 33 H8 4.1112 -0.6888 0.9967 H 1 UNK1 0.0674 34 H9 5.5941 3.3608 -1.2251 H 1 UNK1 0.0663 35 H10 7.3058 -1.7472 2.3439 H 1 UNK1 0.0760 36 H11 5.5699 -1.6533 1.8919 H 1 UNK1 0.0760 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 23 1 7 5 7 1 8 5 6 1 9 7 9 am 10 9 23 am 11 10 11 ar 12 11 12 ar 13 10 15 ar 14 14 15 ar 15 13 14 ar 16 12 13 ar 17 9 10 1 18 12 18 1 19 18 19 1 20 19 20 1 21 20 22 ar 22 20 21 ar 23 13 17 1 24 15 16 1 25 7 8 2 26 23 24 2 27 1 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 14 34 1 37 19 35 1 38 19 36 1 @MOLECULE FDBD02515 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3549 -0.0906 -2.4136 C.1 1 UNK1 -0.1176 2 C1 4.7378 -0.0415 -1.3836 C.1 1 UNK1 -0.0860 3 C2 3.9683 0.0232 -0.1327 C.3 1 UNK1 0.0810 4 N 4.4397 1.1058 0.7223 N.am 1 UNK1 -0.2536 5 C3 5.5166 0.9310 1.6388 C.ar 1 UNK1 0.0811 6 C4 6.3042 -0.2353 1.6680 C.ar 1 UNK1 -0.0120 7 C5 7.3318 -0.4188 2.6155 C.ar 1 UNK1 0.0816 8 C6 7.5236 0.5963 3.5628 C.ar 1 UNK1 0.1487 9 C7 6.7657 1.7624 3.5448 C.ar 1 UNK1 0.0190 10 C8 5.7835 1.9370 2.5754 C.ar 1 UNK1 0.1454 11 O 5.0720 3.1010 2.6613 O.3 1 UNK1 -0.4808 12 C9 4.4447 3.4515 1.4423 C.3 1 UNK1 0.1658 13 C10 3.7986 2.3363 0.6308 C.2 1 UNK1 0.2583 14 O1 2.8340 2.5583 -0.1008 O.2 1 UNK1 -0.2715 15 F 8.3709 0.4373 4.5885 F 1 UNK1 -0.2034 16 N1 8.1224 -1.6032 2.6218 N.am 1 UNK1 -0.2000 17 C11 7.7419 -2.8118 2.0959 C.2 1 UNK1 0.2540 18 O2 6.7003 -3.1520 1.5604 O.2 1 UNK1 -0.2695 19 C12 8.8462 -3.7458 2.3253 C.2 1 UNK1 0.0234 20 C13 9.8286 -3.0832 2.9326 C.2 1 UNK1 0.0234 21 C14 11.1243 -3.6705 3.3488 C.3 1 UNK1 -0.0223 22 C15 11.0717 -5.2073 3.2811 C.3 1 UNK1 -0.0486 23 C16 10.3368 -5.7130 2.0292 C.3 1 UNK1 -0.0486 24 C17 8.8971 -5.1755 1.9377 C.3 1 UNK1 -0.0223 25 C18 9.4149 -1.6853 3.0795 C.2 1 UNK1 0.2540 26 O3 10.1962 -0.8190 3.4323 O.2 1 UNK1 -0.2695 27 H 5.8653 -0.1312 -3.2656 H 1 UNK1 0.1228 28 H1 4.0732 -0.9047 0.3897 H 1 UNK1 0.0605 29 H2 2.9425 0.2063 -0.3757 H 1 UNK1 0.0605 30 H3 6.1240 -0.9784 0.9749 H 1 UNK1 0.0657 31 H4 6.9319 2.4974 4.2499 H 1 UNK1 0.0684 32 H5 3.6803 4.1647 1.6701 H 1 UNK1 0.0795 33 H6 5.2401 3.8100 0.8228 H 1 UNK1 0.0795 34 H7 11.8958 -3.3164 2.6975 H 1 UNK1 0.0315 35 H8 11.3267 -3.3773 4.3577 H 1 UNK1 0.0315 36 H9 12.0726 -5.5853 3.2684 H 1 UNK1 0.0269 37 H10 10.5331 -5.5538 4.1383 H 1 UNK1 0.0269 38 H11 10.3034 -6.7821 2.0585 H 1 UNK1 0.0269 39 H12 10.8719 -5.3612 1.1720 H 1 UNK1 0.0269 40 H13 8.2689 -5.7401 2.5946 H 1 UNK1 0.0315 41 H14 8.5580 -5.2704 0.9273 H 1 UNK1 0.0315 @BOND 1 22 23 1 2 21 22 1 3 23 24 1 4 19 24 1 5 19 20 2 6 17 19 1 7 20 25 1 8 20 21 1 9 16 25 am 10 16 17 am 11 12 13 1 12 11 12 1 13 4 13 am 14 4 5 1 15 5 6 ar 16 5 10 ar 17 6 7 ar 18 7 8 ar 19 8 9 ar 20 9 10 ar 21 10 11 1 22 1 2 3 23 2 3 1 24 3 4 1 25 7 16 1 26 17 18 2 27 25 26 2 28 8 15 1 29 13 14 2 30 1 27 1 31 3 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @MOLECULE FDBD02516 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1220 2.8747 -0.5323 C.1 1 UNK1 -0.1156 2 C1 3.3373 2.0982 0.3556 C.1 1 UNK1 -0.0618 3 C2 3.6197 1.1637 1.4610 C.3 1 UNK1 0.1572 4 C3 2.3686 0.3468 1.7776 C.3 1 UNK1 -0.0163 5 O 4.6381 0.2247 1.0911 O.3 1 UNK1 -0.4751 6 C4 5.9529 0.5415 1.3117 C.ar 1 UNK1 0.1425 7 C5 6.4408 1.8514 1.4420 C.ar 1 UNK1 0.0063 8 C6 7.8115 2.1194 1.6318 C.ar 1 UNK1 0.0832 9 C7 8.6817 1.0183 1.6525 C.ar 1 UNK1 0.1467 10 C8 8.2177 -0.2896 1.5285 C.ar 1 UNK1 -0.0027 11 C9 6.8578 -0.5269 1.3582 C.ar 1 UNK1 0.0854 12 Cl 6.3316 -2.1662 1.2064 Cl 1 UNK1 -0.0797 13 F 10.0107 1.1831 1.6865 F 1 UNK1 -0.2035 14 N 8.2842 3.4578 1.7741 N.am 1 UNK1 -0.2000 15 C10 7.6119 4.5828 1.3653 C.2 1 UNK1 0.2540 16 O1 6.5461 4.7110 0.7872 O.2 1 UNK1 -0.2695 17 C11 8.4382 5.7352 1.7265 C.2 1 UNK1 0.0234 18 C12 9.5332 5.2848 2.3337 C.2 1 UNK1 0.0234 19 C13 10.6210 6.1373 2.8703 C.3 1 UNK1 -0.0223 20 C14 10.4691 7.5903 2.3835 C.3 1 UNK1 -0.0486 21 C15 9.0055 8.0599 2.3864 C.3 1 UNK1 -0.0486 22 C16 8.1052 7.1641 1.5174 C.3 1 UNK1 -0.0223 23 C17 9.4302 3.8262 2.4380 C.2 1 UNK1 0.2540 24 O2 10.2015 3.1809 3.1260 O.2 1 UNK1 -0.2695 25 H 2.9435 3.5184 -1.2684 H 1 UNK1 0.1229 26 H1 3.9348 1.7472 2.3007 H 1 UNK1 0.0871 27 H2 2.0860 -0.2211 0.9159 H 1 UNK1 0.0275 28 H3 1.5706 1.0066 2.0473 H 1 UNK1 0.0275 29 H4 2.5727 -0.3174 2.5913 H 1 UNK1 0.0275 30 H5 5.7771 2.6404 1.3976 H 1 UNK1 0.0674 31 H6 8.8808 -1.0796 1.5629 H 1 UNK1 0.0663 32 H7 10.5848 6.1202 3.9396 H 1 UNK1 0.0315 33 H8 11.5583 5.7558 2.5227 H 1 UNK1 0.0315 34 H9 11.0362 8.2294 3.0276 H 1 UNK1 0.0269 35 H10 10.8238 7.6350 1.3750 H 1 UNK1 0.0269 36 H11 8.9639 9.0601 2.0085 H 1 UNK1 0.0269 37 H12 8.6463 8.0083 3.3930 H 1 UNK1 0.0269 38 H13 8.2508 7.4125 0.4869 H 1 UNK1 0.0315 39 H14 7.0846 7.3259 1.7951 H 1 UNK1 0.0315 @BOND 1 20 21 1 2 19 20 1 3 21 22 1 4 17 22 1 5 17 18 2 6 15 17 1 7 18 23 1 8 18 19 1 9 14 23 am 10 14 15 am 11 6 7 ar 12 7 8 ar 13 6 11 ar 14 10 11 ar 15 9 10 ar 16 8 9 ar 17 1 2 3 18 2 3 1 19 3 5 1 20 5 6 1 21 8 14 1 22 15 16 2 23 23 24 2 24 9 13 1 25 11 12 1 26 3 4 1 27 1 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 4 29 1 32 7 30 1 33 10 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 @MOLECULE FDBD02517 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9831 -2.2366 6.1180 C.3 1 UNK1 -0.0652 2 C1 6.5273 -0.8381 5.8813 C.3 1 UNK1 -0.0545 3 C2 7.8864 -0.8877 5.1869 C.3 1 UNK1 -0.0375 4 C3 8.3307 0.4866 4.7051 C.3 1 UNK1 0.0123 5 N 8.7303 1.3889 5.8222 N.pl3 1 UNK1 -0.3266 6 C4 7.9674 2.6758 5.8018 C.3 1 UNK1 0.0095 7 C5 7.3432 3.0747 7.1285 C.3 1 UNK1 -0.0494 8 C6 10.0634 1.4492 6.2896 C.ar 1 UNK1 0.0908 9 C7 11.2435 1.3546 5.5023 C.ar 1 UNK1 0.1498 10 C8 12.5652 1.5172 6.0010 C.ar 1 UNK1 -0.0179 11 C9 12.7976 1.7866 7.3446 C.ar 1 UNK1 0.0592 12 C10 11.6858 1.8453 8.1779 C.ar 1 UNK1 -0.0179 13 C11 10.3723 1.6516 7.6667 C.ar 1 UNK1 0.1498 14 N1 9.3682 1.4933 8.7163 N.pl3 1 UNK1 0.0583 15 O 9.3059 2.3964 9.5606 O.2 1 UNK1 -0.1261 16 O1 8.7403 0.4308 8.7557 O.2 1 UNK1 -0.1261 17 C12 14.1911 1.9665 7.8961 C.3 1 UNK1 0.4176 18 F 14.3827 3.2078 8.4155 F 1 UNK1 -0.1659 19 F1 14.4641 1.0882 8.8973 F 1 UNK1 -0.1659 20 F2 15.1648 1.7916 6.9628 F 1 UNK1 -0.1659 21 N2 11.2323 1.0855 4.0802 N.pl3 1 UNK1 0.0583 22 O2 10.9638 2.0319 3.3304 O.2 1 UNK1 -0.1261 23 O3 11.5609 -0.0562 3.7310 O.2 1 UNK1 -0.1261 24 H 5.0324 -2.1717 6.6046 H 1 UNK1 0.0230 25 H1 6.6635 -2.7842 6.7361 H 1 UNK1 0.0230 26 H2 5.8701 -2.7388 5.1800 H 1 UNK1 0.0230 27 H3 6.6337 -0.3405 6.8226 H 1 UNK1 0.0263 28 H4 5.8429 -0.3090 5.2516 H 1 UNK1 0.0263 29 H5 7.8204 -1.5444 4.3447 H 1 UNK1 0.0280 30 H6 8.6072 -1.2387 5.8955 H 1 UNK1 0.0280 31 H7 7.5213 0.9402 4.1721 H 1 UNK1 0.0464 32 H8 9.1885 0.3474 4.0808 H 1 UNK1 0.0464 33 H9 7.1827 2.5848 5.0801 H 1 UNK1 0.0461 34 H10 8.6775 3.4401 5.5642 H 1 UNK1 0.0461 35 H11 6.6199 2.3410 7.4173 H 1 UNK1 0.0245 36 H12 6.8646 4.0262 7.0258 H 1 UNK1 0.0245 37 H13 8.1055 3.1378 7.8767 H 1 UNK1 0.0245 38 H14 13.3653 1.4338 5.3545 H 1 UNK1 0.0646 39 H15 11.8158 2.0326 9.1844 H 1 UNK1 0.0646 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 8 1 12 9 21 1 13 21 23 2 14 21 22 2 15 11 17 1 16 17 20 1 17 17 19 1 18 17 18 1 19 13 14 1 20 14 16 2 21 14 15 2 22 5 6 1 23 6 7 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 4 31 1 32 4 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 7 36 1 37 7 37 1 38 10 38 1 39 12 39 1 @MOLECULE FDBD02518 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7853 -2.8728 0.4402 C.3 1 UNK1 -0.0636 2 C1 7.2384 -2.8171 1.8950 C.3 1 UNK1 -0.0377 3 C2 6.2756 -2.0773 2.8292 C.3 1 UNK1 0.0177 4 C3 4.8177 -2.5257 2.8356 C.3 1 UNK1 -0.0467 5 N 6.8441 -1.9158 4.1751 N.pl3 1 UNK1 -0.3377 6 C4 6.9084 -2.7065 5.3141 C.ar 1 UNK1 0.0885 7 C5 7.4047 -2.1281 6.5199 C.ar 1 UNK1 0.1494 8 C6 7.5086 -2.8072 7.7605 C.ar 1 UNK1 -0.0258 9 C7 7.1435 -4.1464 7.8828 C.ar 1 UNK1 -0.0375 10 C8 6.7493 -4.7765 6.6987 C.ar 1 UNK1 -0.0258 11 C9 6.6553 -4.0800 5.4607 C.ar 1 UNK1 0.1494 12 N1 6.3281 -4.9601 4.3629 N.pl3 1 UNK1 0.0583 13 O 7.2717 -5.5628 3.8327 O.2 1 UNK1 -0.1261 14 O1 5.1279 -5.1733 4.1490 O.2 1 UNK1 -0.1261 15 C10 7.2481 -4.9206 9.2064 C.3 1 UNK1 -0.0125 16 C11 8.5595 -5.7291 9.1943 C.3 1 UNK1 -0.0560 17 C12 7.2571 -4.0003 10.4486 C.3 1 UNK1 -0.0560 18 C13 6.0597 -5.8929 9.3910 C.3 1 UNK1 -0.0560 19 N2 7.8737 -0.7408 6.5328 N.pl3 1 UNK1 0.0583 20 O2 8.9512 -0.5095 7.1020 O.2 1 UNK1 -0.1261 21 O3 7.1554 0.1119 5.9911 O.2 1 UNK1 -0.1261 22 H 7.5112 -3.4040 -0.1393 H 1 UNK1 0.0230 23 H1 6.6839 -1.8778 0.0599 H 1 UNK1 0.0230 24 H2 5.8428 -3.3757 0.3792 H 1 UNK1 0.0230 25 H3 8.1866 -2.3226 1.9316 H 1 UNK1 0.0280 26 H4 7.2824 -3.8289 2.2404 H 1 UNK1 0.0280 27 H5 6.1895 -1.1101 2.3797 H 1 UNK1 0.0494 28 H6 4.7467 -3.5019 3.2680 H 1 UNK1 0.0247 29 H7 4.4484 -2.5526 1.8317 H 1 UNK1 0.0247 30 H8 4.2353 -1.8372 3.4116 H 1 UNK1 0.0247 31 H9 7.2817 -1.0424 4.2973 H 1 UNK1 0.1465 32 H10 7.8609 -2.3005 8.5876 H 1 UNK1 0.0644 33 H11 6.5183 -5.7820 6.7229 H 1 UNK1 0.0644 34 H12 8.5732 -6.3738 8.3404 H 1 UNK1 0.0238 35 H13 8.6244 -6.3168 10.0861 H 1 UNK1 0.0238 36 H14 9.3917 -5.0582 9.1480 H 1 UNK1 0.0238 37 H15 6.3529 -3.4289 10.4757 H 1 UNK1 0.0238 38 H16 8.0960 -3.3382 10.3959 H 1 UNK1 0.0238 39 H17 7.3287 -4.5969 11.3340 H 1 UNK1 0.0238 40 H18 5.1441 -5.3393 9.4006 H 1 UNK1 0.0238 41 H19 6.1688 -6.4178 10.3170 H 1 UNK1 0.0238 42 H20 6.0440 -6.5943 8.5832 H 1 UNK1 0.0238 @BOND 1 6 11 ar 2 6 7 ar 3 10 11 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 5 1 10 5 6 1 11 7 19 1 12 19 21 2 13 19 20 2 14 9 15 1 15 15 18 1 16 15 17 1 17 15 16 1 18 11 12 1 19 12 14 2 20 12 13 2 21 3 4 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 8 32 1 33 10 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 @MOLECULE FDBD02519 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6720 -2.7099 1.2747 C.3 1 UNK1 -0.0396 2 C1 1.1869 -1.8734 0.1315 C.ar 1 UNK1 -0.0460 3 C2 1.8239 -1.8799 -1.0964 C.ar 1 UNK1 -0.0266 4 C3 1.3227 -1.1104 -2.1826 C.ar 1 UNK1 0.1496 5 C4 0.1834 -0.2441 -2.1360 C.ar 1 UNK1 0.0909 6 C5 -0.4719 -0.3766 -0.8737 C.ar 1 UNK1 0.1496 7 C6 0.0137 -1.1442 0.2253 C.ar 1 UNK1 -0.0266 8 N -1.7527 0.2178 -0.5551 N.pl3 1 UNK1 0.0583 9 O -1.7450 1.2101 0.1863 O.2 1 UNK1 -0.1261 10 O1 -2.7644 -0.3648 -0.9647 O.2 1 UNK1 -0.1261 11 N1 -0.1945 0.6167 -3.1859 N.pl3 1 UNK1 -0.3241 12 C7 0.7982 1.1362 -4.1808 C.3 1 UNK1 0.0258 13 C8 0.5493 0.5986 -5.5993 C.3 1 UNK1 0.0383 14 Cl 1.8352 1.1268 -6.7108 Cl 1 UNK1 -0.1238 15 C9 -1.5227 1.2890 -3.3161 C.3 1 UNK1 0.0258 16 C10 -1.6482 2.6261 -2.5658 C.3 1 UNK1 0.0383 17 Cl1 -1.1531 4.0283 -3.5542 Cl 1 UNK1 -0.1238 18 N2 1.9860 -1.4645 -3.4231 N.pl3 1 UNK1 0.0583 19 O2 3.1451 -1.0546 -3.5810 O.2 1 UNK1 -0.1261 20 O3 1.3787 -2.2259 -4.1839 O.2 1 UNK1 -0.1261 21 H 1.0393 -2.5551 2.1236 H 1 UNK1 0.0278 22 H1 2.6747 -2.4297 1.5214 H 1 UNK1 0.0278 23 H2 1.6486 -3.7427 0.9960 H 1 UNK1 0.0278 24 H3 2.6739 -2.4506 -1.2261 H 1 UNK1 0.0643 25 H4 -0.5200 -1.1565 1.1085 H 1 UNK1 0.0643 26 H5 1.7796 0.8436 -3.8706 H 1 UNK1 0.0475 27 H6 0.6964 2.2008 -4.2149 H 1 UNK1 0.0475 28 H7 -0.3920 0.9645 -5.9528 H 1 UNK1 0.0445 29 H8 0.5443 -0.4708 -5.5645 H 1 UNK1 0.0445 30 H9 -2.2704 0.6239 -2.9374 H 1 UNK1 0.0475 31 H10 -1.6440 1.5153 -4.3549 H 1 UNK1 0.0475 32 H11 -1.0290 2.5875 -1.6940 H 1 UNK1 0.0445 33 H12 -2.6803 2.7581 -2.3164 H 1 UNK1 0.0445 @BOND 1 2 7 ar 2 2 3 ar 3 6 7 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 1 2 1 8 4 18 1 9 18 20 2 10 18 19 2 11 5 11 1 12 11 15 1 13 15 16 1 14 16 17 1 15 11 12 1 16 12 13 1 17 13 14 1 18 6 8 1 19 8 10 2 20 8 9 2 21 1 21 1 22 1 22 1 23 1 23 1 24 3 24 1 25 7 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 @MOLECULE FDBD02520 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8021 -3.2354 1.7507 C.3 1 UNK1 -0.0494 2 C1 5.5798 -2.0007 0.8820 C.3 1 UNK1 0.0095 3 N 6.8433 -1.3064 0.5609 N.pl3 1 UNK1 -0.3268 4 C2 7.6752 -0.8511 1.6956 C.3 1 UNK1 0.0095 5 C3 6.9448 0.1556 2.5779 C.3 1 UNK1 -0.0494 6 C4 7.3177 -1.1629 -0.7498 C.ar 1 UNK1 0.0927 7 C5 7.8125 0.0669 -1.2381 C.ar 1 UNK1 0.1500 8 C6 8.4308 0.2292 -2.4917 C.ar 1 UNK1 -0.0161 9 C7 8.5440 -0.8440 -3.3851 C.ar 1 UNK1 0.0799 10 C8 8.0229 -2.0926 -3.0079 C.ar 1 UNK1 0.0689 11 C9 7.4066 -2.2056 -1.7126 C.ar 1 UNK1 0.1703 12 N1 6.9668 -3.5395 -1.3667 N.pl3 1 UNK1 0.0602 13 O 5.8072 -3.8562 -1.6658 O.2 1 UNK1 -0.1260 14 O1 7.8196 -4.3013 -0.8876 O.2 1 UNK1 -0.1260 15 N2 7.9258 -3.1183 -3.9624 N.pl3 1 UNK1 -0.3557 16 C10 9.3020 -0.6072 -4.6725 C.3 1 UNK1 0.4192 17 F 10.6485 -0.6847 -4.4776 F 1 UNK1 -0.1658 18 F1 9.0246 -1.4938 -5.6684 F 1 UNK1 -0.1658 19 F2 9.0754 0.6282 -5.1986 F 1 UNK1 -0.1658 20 N3 7.6114 1.3031 -0.5079 N.pl3 1 UNK1 0.0583 21 O2 6.4815 1.8056 -0.5557 O.2 1 UNK1 -0.1261 22 O3 8.6092 1.8056 0.0281 O.2 1 UNK1 -0.1261 23 H 4.8610 -3.7017 1.9552 H 1 UNK1 0.0245 24 H1 6.2640 -2.9454 2.6713 H 1 UNK1 0.0245 25 H2 6.4372 -3.9249 1.2347 H 1 UNK1 0.0245 26 H3 4.9381 -1.3229 1.4051 H 1 UNK1 0.0461 27 H4 5.1403 -2.3231 -0.0388 H 1 UNK1 0.0461 28 H5 8.5618 -0.3923 1.3105 H 1 UNK1 0.0461 29 H6 7.9081 -1.7057 2.2958 H 1 UNK1 0.0461 30 H7 6.6991 1.0229 2.0014 H 1 UNK1 0.0245 31 H8 7.5756 0.4374 3.3950 H 1 UNK1 0.0245 32 H9 6.0472 -0.2871 2.9564 H 1 UNK1 0.0245 33 H10 8.8066 1.1530 -2.7570 H 1 UNK1 0.0647 34 H11 7.5617 -3.9964 -3.7061 H 1 UNK1 0.1424 35 H12 8.2218 -2.9592 -4.8878 H 1 UNK1 0.1424 @BOND 1 6 11 ar 2 6 7 ar 3 10 11 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 6 1 10 7 20 1 11 20 22 2 12 20 21 2 13 9 16 1 14 16 19 1 15 16 18 1 16 16 17 1 17 10 15 1 18 11 12 1 19 12 14 2 20 12 13 2 21 3 4 1 22 4 5 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 5 32 1 33 8 33 1 34 15 34 1 35 15 35 1 @MOLECULE FDBD02521 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7511 -1.5375 2.2759 C.3 1 UNK1 -0.0639 2 C1 3.2319 -1.6162 1.9248 C.3 1 UNK1 -0.0401 3 C2 3.4487 -1.3085 0.4444 C.3 1 UNK1 0.0121 4 N 4.8763 -1.4068 0.0791 N.pl3 1 UNK1 -0.3264 5 C3 5.5631 -0.1208 -0.1542 C.3 1 UNK1 0.0121 6 C4 5.4755 0.2963 -1.6204 C.3 1 UNK1 -0.0401 7 C5 6.1808 1.6223 -1.8568 C.3 1 UNK1 -0.0639 8 C6 5.4751 -2.6105 -0.2934 C.ar 1 UNK1 0.0908 9 C7 4.8978 -3.5551 -1.1771 C.ar 1 UNK1 0.1496 10 C8 5.4759 -4.8097 -1.4883 C.ar 1 UNK1 -0.0266 11 C9 6.7081 -5.1749 -0.9556 C.ar 1 UNK1 -0.0460 12 C10 7.3046 -6.5143 -1.2667 C.3 1 UNK1 -0.0396 13 C11 7.3482 -4.2681 -0.1184 C.ar 1 UNK1 -0.0266 14 C12 6.7388 -3.0292 0.1962 C.ar 1 UNK1 0.1496 15 N1 7.4982 -2.2179 1.1286 N.pl3 1 UNK1 0.0583 16 O 8.5742 -1.7568 0.7125 O.2 1 UNK1 -0.1261 17 O1 7.0597 -2.0978 2.2778 O.2 1 UNK1 -0.1261 18 N2 3.7024 -3.2545 -1.9451 N.pl3 1 UNK1 0.0583 19 O2 3.7589 -2.3198 -2.7547 O.2 1 UNK1 -0.1261 20 O3 2.7263 -4.0000 -1.7738 O.2 1 UNK1 -0.1261 21 H 1.6189 -1.7556 3.3151 H 1 UNK1 0.0230 22 H1 1.2074 -2.2489 1.6901 H 1 UNK1 0.0230 23 H2 1.3873 -0.5527 2.0690 H 1 UNK1 0.0230 24 H3 3.5918 -2.6015 2.1359 H 1 UNK1 0.0278 25 H4 3.7645 -0.8954 2.5093 H 1 UNK1 0.0278 26 H5 3.1044 -0.3161 0.2406 H 1 UNK1 0.0464 27 H6 2.9024 -2.0249 -0.1329 H 1 UNK1 0.0464 28 H7 6.5928 -0.2209 0.1189 H 1 UNK1 0.0464 29 H8 5.0855 0.6301 0.4399 H 1 UNK1 0.0464 30 H9 4.4459 0.3947 -1.8946 H 1 UNK1 0.0278 31 H10 5.9539 -0.4533 -2.2155 H 1 UNK1 0.0278 32 H11 5.7142 2.3844 -1.2682 H 1 UNK1 0.0230 33 H12 6.1151 1.8815 -2.8929 H 1 UNK1 0.0230 34 H13 7.2095 1.5342 -1.5757 H 1 UNK1 0.0230 35 H14 4.9782 -5.4597 -2.1166 H 1 UNK1 0.0643 36 H15 8.2471 -6.6093 -0.7690 H 1 UNK1 0.0278 37 H16 7.4485 -6.6040 -2.3232 H 1 UNK1 0.0278 38 H17 6.6441 -7.2858 -0.9300 H 1 UNK1 0.0278 39 H18 8.2733 -4.4993 0.2763 H 1 UNK1 0.0643 @BOND 1 8 14 ar 2 8 9 ar 3 13 14 ar 4 11 13 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 18 1 12 18 20 2 13 18 19 2 14 11 12 1 15 14 15 1 16 15 17 2 17 15 16 2 18 4 5 1 19 5 6 1 20 6 7 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 7 34 1 35 10 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 @MOLECULE FDBD02522 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2611 0.0947 1.7881 C.3 1 UNK1 -0.0494 2 C1 5.9696 0.4104 0.3297 C.3 1 UNK1 0.0098 3 N 7.1753 0.7475 -0.4925 N.pl3 1 UNK1 -0.3226 4 C2 7.4593 2.2078 -0.5212 C.3 1 UNK1 0.0328 5 C3 6.3577 3.1539 -0.9566 C.2 1 UNK1 -0.0626 6 C4 5.2228 2.8451 -1.6074 C.2 1 UNK1 -0.0982 7 C5 6.6881 4.6106 -0.7181 C.3 1 UNK1 -0.0426 8 C6 8.2446 -0.1989 -0.5874 C.ar 1 UNK1 0.0911 9 C7 8.0567 -1.6138 -0.5453 C.ar 1 UNK1 0.1498 10 C8 9.0999 -2.5872 -0.5039 C.ar 1 UNK1 -0.0179 11 C9 10.4348 -2.2136 -0.5826 C.ar 1 UNK1 0.0592 12 C10 10.6929 -0.8600 -0.7254 C.ar 1 UNK1 -0.0179 13 C11 9.6370 0.1002 -0.7451 C.ar 1 UNK1 0.1498 14 N1 10.1715 1.4110 -1.0284 N.pl3 1 UNK1 0.0583 15 O 10.4588 2.1286 -0.0557 O.2 1 UNK1 -0.1261 16 O1 10.3813 1.6842 -2.2190 O.2 1 UNK1 -0.1261 17 C12 11.5464 -3.2349 -0.5685 C.3 1 UNK1 0.4176 18 F 12.7612 -2.7081 -0.8821 F 1 UNK1 -0.1659 19 F1 11.6909 -3.8208 0.6489 F 1 UNK1 -0.1659 20 F2 11.3324 -4.2428 -1.4552 F 1 UNK1 -0.1659 21 N2 6.7513 -2.2346 -0.6904 N.pl3 1 UNK1 0.0583 22 O2 6.2501 -2.2280 -1.8231 O.2 1 UNK1 -0.1261 23 O3 6.2872 -2.8029 0.3052 O.2 1 UNK1 -0.1261 24 H 5.3459 -0.1328 2.2936 H 1 UNK1 0.0245 25 H1 6.7232 0.9416 2.2509 H 1 UNK1 0.0245 26 H2 6.9193 -0.7469 1.8462 H 1 UNK1 0.0245 27 H3 5.3004 1.2446 0.2969 H 1 UNK1 0.0461 28 H4 5.5548 -0.4801 -0.0944 H 1 UNK1 0.0461 29 H5 8.2834 2.3556 -1.1875 H 1 UNK1 0.0510 30 H6 7.6290 2.4603 0.5046 H 1 UNK1 0.0510 31 H7 4.9794 1.8572 -1.7800 H 1 UNK1 0.0535 32 H8 4.5949 3.5959 -1.9344 H 1 UNK1 0.0535 33 H9 7.6169 4.6841 -0.1919 H 1 UNK1 0.0275 34 H10 5.9118 5.0618 -0.1361 H 1 UNK1 0.0275 35 H11 6.7694 5.1163 -1.6575 H 1 UNK1 0.0275 36 H12 8.8576 -3.5863 -0.4139 H 1 UNK1 0.0646 37 H13 11.6692 -0.5391 -0.8195 H 1 UNK1 0.0646 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 8 1 10 9 21 1 11 21 23 2 12 21 22 2 13 11 17 1 14 17 20 1 15 17 19 1 16 17 18 1 17 13 14 1 18 14 16 2 19 14 15 2 20 3 4 1 21 4 5 1 22 5 7 1 23 5 6 2 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 4 29 1 30 4 30 1 31 6 31 1 32 6 32 1 33 7 33 1 34 7 34 1 35 7 35 1 36 10 36 1 37 12 37 1 @MOLECULE FDBD02523 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7264 0.1182 -2.7310 C.3 1 UNK1 -0.0639 2 C1 6.0570 0.4896 -4.1675 C.3 1 UNK1 -0.0401 3 C2 6.5423 1.9381 -4.2910 C.3 1 UNK1 0.0121 4 N 6.4500 2.4515 -5.6774 N.pl3 1 UNK1 -0.3253 5 C3 5.2696 3.3438 -5.9414 C.3 1 UNK1 0.0257 6 C4 3.9144 2.9578 -5.3276 C.3 1 UNK1 0.0383 7 Cl 3.1738 1.5653 -6.1587 Cl 1 UNK1 -0.1238 8 C5 7.4194 2.2192 -6.6793 C.ar 1 UNK1 0.0909 9 C6 7.4518 2.9133 -7.9232 C.ar 1 UNK1 0.1498 10 C7 8.0581 2.4153 -9.1060 C.ar 1 UNK1 -0.0179 11 C8 8.7647 1.2182 -9.0889 C.ar 1 UNK1 0.0592 12 C9 8.9697 0.6297 -7.8448 C.ar 1 UNK1 -0.0179 13 C10 8.3674 1.1617 -6.6726 C.ar 1 UNK1 0.1498 14 N1 9.0481 0.7254 -5.4602 N.pl3 1 UNK1 0.0583 15 O 9.0927 -0.4971 -5.2458 O.2 1 UNK1 -0.1261 16 O1 9.6395 1.5904 -4.8021 O.2 1 UNK1 -0.1261 17 C11 9.3675 0.6203 -10.3362 C.3 1 UNK1 0.4176 18 F 10.6698 0.2683 -10.1644 F 1 UNK1 -0.1659 19 F1 8.7173 -0.5079 -10.7265 F 1 UNK1 -0.1659 20 F2 9.3411 1.4635 -11.4025 F 1 UNK1 -0.1659 21 N2 7.0571 4.3182 -8.0188 N.pl3 1 UNK1 0.0583 22 O2 6.3203 4.6345 -8.9639 O.2 1 UNK1 -0.1261 23 O3 7.5167 5.1009 -7.1770 O.2 1 UNK1 -0.1261 24 H 5.3931 -0.8979 -2.6930 H 1 UNK1 0.0230 25 H1 4.9532 0.7611 -2.3653 H 1 UNK1 0.0230 26 H2 6.6002 0.2299 -2.1236 H 1 UNK1 0.0230 27 H3 5.1787 0.3677 -4.7663 H 1 UNK1 0.0278 28 H4 6.8459 -0.1519 -4.5006 H 1 UNK1 0.0278 29 H5 7.5634 1.9859 -3.9747 H 1 UNK1 0.0464 30 H6 5.9111 2.5457 -3.6768 H 1 UNK1 0.0464 31 H7 5.1363 3.3876 -7.0022 H 1 UNK1 0.0475 32 H8 5.5234 4.2668 -5.4633 H 1 UNK1 0.0475 33 H9 3.2519 3.7950 -5.3999 H 1 UNK1 0.0445 34 H10 4.0815 2.6818 -4.3074 H 1 UNK1 0.0445 35 H11 7.9736 2.9467 -9.9866 H 1 UNK1 0.0646 36 H12 9.5692 -0.2072 -7.7720 H 1 UNK1 0.0646 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 21 1 12 21 23 2 13 21 22 2 14 11 17 1 15 17 20 1 16 17 19 1 17 17 18 1 18 13 14 1 19 14 16 2 20 14 15 2 21 4 5 1 22 5 6 1 23 6 7 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 10 35 1 36 12 36 1 @MOLECULE FDBD02524 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0585 7.2023 -1.7397 C.3 1 UNK1 -0.0639 2 C1 4.3122 5.9571 -1.3034 C.3 1 UNK1 -0.0401 3 C2 5.0155 4.6473 -1.6249 C.3 1 UNK1 0.0121 4 N 6.1336 4.1031 -0.7888 N.pl3 1 UNK1 -0.3264 5 C3 6.6289 2.7793 -1.2984 C.3 1 UNK1 0.0121 6 C4 5.5662 1.8436 -1.8964 C.3 1 UNK1 -0.0401 7 C5 6.1945 0.5597 -2.4270 C.3 1 UNK1 -0.0639 8 C6 7.0689 4.9500 -0.1486 C.ar 1 UNK1 0.0908 9 C7 6.7153 5.7961 0.9383 C.ar 1 UNK1 0.1496 10 C8 7.5926 6.7516 1.5313 C.ar 1 UNK1 -0.0261 11 C9 8.9227 6.8740 1.1340 C.ar 1 UNK1 -0.0404 12 C10 9.3537 5.9844 0.1612 C.ar 1 UNK1 -0.0261 13 C11 8.4541 5.0671 -0.4507 C.ar 1 UNK1 0.1496 14 N1 9.1204 4.2574 -1.4439 N.pl3 1 UNK1 0.0583 15 O 9.7101 3.2444 -1.0385 O.2 1 UNK1 -0.1261 16 O1 9.1112 4.6739 -2.6079 O.2 1 UNK1 -0.1261 17 C12 9.8225 7.9081 1.7921 C.3 1 UNK1 -0.0214 18 C13 10.2133 7.4694 3.2066 C.3 1 UNK1 -0.0586 19 C14 11.0858 8.2653 0.9980 C.3 1 UNK1 -0.0586 20 N2 5.4416 5.6599 1.6423 N.pl3 1 UNK1 0.0583 21 O2 4.8554 6.7144 1.9398 O.2 1 UNK1 -0.1261 22 O3 5.0688 4.5292 1.9632 O.2 1 UNK1 -0.1261 23 H 4.4913 8.0697 -1.4736 H 1 UNK1 0.0230 24 H1 5.2000 7.1802 -2.8001 H 1 UNK1 0.0230 25 H2 6.0110 7.2360 -1.2534 H 1 UNK1 0.0230 26 H3 3.3596 5.9519 -1.7907 H 1 UNK1 0.0278 27 H4 4.2402 6.0068 -0.2370 H 1 UNK1 0.0278 28 H5 5.4111 4.7581 -2.6129 H 1 UNK1 0.0464 29 H6 4.2398 3.9333 -1.4421 H 1 UNK1 0.0464 30 H7 7.0925 2.2673 -0.4812 H 1 UNK1 0.0464 31 H8 7.2927 3.0122 -2.1046 H 1 UNK1 0.0464 32 H9 5.0707 2.3472 -2.7000 H 1 UNK1 0.0278 33 H10 4.8706 1.5858 -1.1253 H 1 UNK1 0.0278 34 H11 6.8943 0.7983 -3.2005 H 1 UNK1 0.0230 35 H12 5.4291 -0.0752 -2.8219 H 1 UNK1 0.0230 36 H13 6.7010 0.0550 -1.6310 H 1 UNK1 0.0230 37 H14 7.2324 7.3695 2.2753 H 1 UNK1 0.0644 38 H15 10.3454 5.9877 -0.1243 H 1 UNK1 0.0644 39 H16 9.2312 8.7993 1.8247 H 1 UNK1 0.0343 40 H17 10.8031 6.5782 3.1535 H 1 UNK1 0.0235 41 H18 9.3290 7.2783 3.7779 H 1 UNK1 0.0235 42 H19 10.7808 8.2452 3.6766 H 1 UNK1 0.0235 43 H20 11.7203 7.4063 0.9318 H 1 UNK1 0.0235 44 H21 11.6074 9.0566 1.4947 H 1 UNK1 0.0235 45 H22 10.8107 8.5822 0.0137 H 1 UNK1 0.0235 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 20 1 12 20 22 2 13 20 21 2 14 11 17 1 15 17 19 1 16 17 18 1 17 13 14 1 18 14 16 2 19 14 15 2 20 4 5 1 21 5 6 1 22 6 7 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 7 36 1 37 10 37 1 38 12 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 @MOLECULE FDBD02525 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0406 4.9774 2.9255 C.3 1 UNK1 -0.0639 2 C1 3.6939 5.4480 4.2157 C.3 1 UNK1 -0.0401 3 C2 5.0466 6.1224 3.9500 C.3 1 UNK1 0.0124 4 N 5.6445 6.7691 5.1370 N.pl3 1 UNK1 -0.3224 5 C3 5.9029 5.8990 6.3191 C.3 1 UNK1 0.0329 6 C4 7.2414 5.1888 6.2718 C.2 1 UNK1 -0.0626 7 C5 8.2026 5.4137 7.1880 C.2 1 UNK1 -0.0982 8 C6 7.4569 4.1009 5.2541 C.3 1 UNK1 -0.0426 9 C7 5.5862 8.1591 5.3574 C.ar 1 UNK1 0.0911 10 C8 4.4829 9.0140 5.1072 C.ar 1 UNK1 0.1498 11 C9 4.3739 10.3394 5.6099 C.ar 1 UNK1 -0.0179 12 C10 5.3960 10.9105 6.3636 C.ar 1 UNK1 0.0592 13 C11 6.5620 10.1672 6.5116 C.ar 1 UNK1 -0.0179 14 C12 6.6587 8.8533 5.9812 C.ar 1 UNK1 0.1498 15 N1 8.0278 8.3413 5.9084 N.pl3 1 UNK1 0.0583 16 O 8.7144 8.4501 6.9408 O.2 1 UNK1 -0.1261 17 O1 8.4432 7.9721 4.8013 O.2 1 UNK1 -0.1261 18 C13 5.2903 12.3033 6.9363 C.3 1 UNK1 0.4176 19 F 5.4320 12.3144 8.2881 F 1 UNK1 -0.1659 20 F1 6.2481 13.1341 6.4463 F 1 UNK1 -0.1659 21 F2 4.0979 12.9029 6.6756 F 1 UNK1 -0.1659 22 N2 3.3632 8.6545 4.2602 N.pl3 1 UNK1 0.0583 23 O2 2.2761 8.4617 4.8214 O.2 1 UNK1 -0.1261 24 O3 3.5399 8.7087 3.0346 O.2 1 UNK1 -0.1261 25 H 2.1026 4.5138 3.1492 H 1 UNK1 0.0230 26 H1 3.6804 4.2713 2.4387 H 1 UNK1 0.0230 27 H2 2.8792 5.8161 2.2809 H 1 UNK1 0.0230 28 H3 3.8462 4.6042 4.8558 H 1 UNK1 0.0278 29 H4 3.0470 6.1650 4.6765 H 1 UNK1 0.0278 30 H5 4.9072 6.8685 3.1958 H 1 UNK1 0.0464 31 H6 5.7218 5.3491 3.6482 H 1 UNK1 0.0464 32 H7 5.1303 5.1606 6.3704 H 1 UNK1 0.0510 33 H8 5.9168 6.5356 7.1790 H 1 UNK1 0.0510 34 H9 8.0776 6.1542 7.8959 H 1 UNK1 0.0535 35 H10 9.0641 4.8456 7.1821 H 1 UNK1 0.0535 36 H11 6.6094 4.0486 4.6031 H 1 UNK1 0.0275 37 H12 7.5804 3.1634 5.7549 H 1 UNK1 0.0275 38 H13 8.3341 4.3174 4.6809 H 1 UNK1 0.0275 39 H14 3.5222 10.8879 5.4127 H 1 UNK1 0.0646 40 H15 7.3666 10.5752 7.0128 H 1 UNK1 0.0646 @BOND 1 9 14 ar 2 9 10 ar 3 13 14 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 9 1 11 10 22 1 12 22 24 2 13 22 23 2 14 12 18 1 15 18 21 1 16 18 20 1 17 18 19 1 18 14 15 1 19 15 17 2 20 15 16 2 21 4 5 1 22 5 6 1 23 6 8 1 24 6 7 2 25 1 25 1 26 1 26 1 27 1 27 1 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 5 32 1 33 5 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 8 38 1 39 11 39 1 40 13 40 1 @MOLECULE FDBD02526 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7473 -1.9704 4.2679 C.3 1 UNK1 -0.0639 2 C1 5.2950 -1.5847 4.5211 C.3 1 UNK1 -0.0401 3 C2 4.3718 -1.7159 3.3031 C.3 1 UNK1 0.0121 4 N 4.1157 -3.1301 2.9036 N.pl3 1 UNK1 -0.3264 5 C3 5.1660 -3.5862 1.9420 C.3 1 UNK1 0.0121 6 C4 4.7493 -3.5611 0.4738 C.3 1 UNK1 -0.0401 7 C5 4.6118 -2.1497 -0.0871 C.3 1 UNK1 -0.0639 8 C6 3.0098 -3.9111 3.3021 C.ar 1 UNK1 0.0909 9 C7 2.8718 -5.3176 3.0406 C.ar 1 UNK1 0.1511 10 C8 1.7234 -6.1145 3.3010 C.ar 1 UNK1 -0.0047 11 C9 0.6336 -5.5669 3.9382 C.ar 1 UNK1 0.0923 12 C10 0.6820 -4.2333 4.2965 C.ar 1 UNK1 -0.0047 13 C11 1.8391 -3.4433 3.9878 C.ar 1 UNK1 0.1511 14 N1 1.6931 -2.1068 4.5142 N.pl3 1 UNK1 0.0584 15 O 0.9106 -1.3470 3.9209 O.2 1 UNK1 -0.1261 16 O1 2.2624 -1.8527 5.5932 O.2 1 UNK1 -0.1261 17 S -0.8076 -6.5564 4.2794 S.O2 1 UNK1 -0.0057 18 O2 -1.9393 -5.8122 3.7772 O.2 1 UNK1 -0.1696 19 O3 -0.5126 -7.8965 3.8148 O.2 1 UNK1 -0.1696 20 C12 -0.9162 -6.6233 6.0517 C.3 1 UNK1 0.0596 21 N2 3.9916 -6.1543 2.6511 N.pl3 1 UNK1 0.0584 22 O4 4.0172 -6.5647 1.4874 O.2 1 UNK1 -0.1261 23 O5 4.7780 -6.4673 3.5582 O.2 1 UNK1 -0.1261 24 H 7.3113 -1.8474 5.1689 H 1 UNK1 0.0230 25 H1 7.1550 -1.3425 3.5034 H 1 UNK1 0.0230 26 H2 6.7954 -2.9921 3.9536 H 1 UNK1 0.0230 27 H3 5.2733 -0.5657 4.8467 H 1 UNK1 0.0278 28 H4 4.9250 -2.2707 5.2542 H 1 UNK1 0.0278 29 H5 4.8246 -1.2070 2.4779 H 1 UNK1 0.0464 30 H6 3.4290 -1.2884 3.5738 H 1 UNK1 0.0464 31 H7 5.4334 -4.5911 2.1942 H 1 UNK1 0.0464 32 H8 5.9776 -2.8952 2.0349 H 1 UNK1 0.0464 33 H9 3.8064 -4.0581 0.3793 H 1 UNK1 0.0278 34 H10 5.5195 -4.0515 -0.0840 H 1 UNK1 0.0278 35 H11 3.8474 -1.6261 0.4481 H 1 UNK1 0.0230 36 H12 4.3500 -2.2016 -1.1233 H 1 UNK1 0.0230 37 H13 5.5415 -1.6310 0.0204 H 1 UNK1 0.0230 38 H14 1.7072 -7.1050 3.0117 H 1 UNK1 0.0660 39 H15 -0.1173 -3.8038 4.7881 H 1 UNK1 0.0660 40 H16 -0.0836 -7.1722 6.4396 H 1 UNK1 0.0468 41 H17 -1.8267 -7.1087 6.3352 H 1 UNK1 0.0468 42 H18 -0.9037 -5.6293 6.4476 H 1 UNK1 0.0468 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 21 1 12 21 23 2 13 21 22 2 14 11 17 1 15 17 20 1 16 17 19 2 17 17 18 2 18 13 14 1 19 14 16 2 20 14 15 2 21 4 5 1 22 5 6 1 23 6 7 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 7 36 1 37 7 37 1 38 10 38 1 39 12 39 1 40 20 40 1 41 20 41 1 42 20 42 1 @MOLECULE FDBD02527 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9887 -8.6391 3.3195 C.3 1 UNK1 -0.0636 2 C1 6.6043 -7.6830 2.3180 C.3 1 UNK1 -0.0374 3 C2 8.0771 -7.3096 2.5832 C.3 1 UNK1 0.0203 4 C3 8.6521 -6.5587 1.3447 C.3 1 UNK1 -0.0374 5 C4 7.7654 -5.4471 0.7776 C.3 1 UNK1 -0.0636 6 N 8.1780 -6.4262 3.7624 N.pl3 1 UNK1 -0.3375 7 C5 8.9469 -6.6017 4.9275 C.ar 1 UNK1 0.0888 8 C6 9.4791 -5.4545 5.5835 C.ar 1 UNK1 0.1494 9 C7 10.0566 -5.4753 6.8714 C.ar 1 UNK1 -0.0263 10 C8 10.1198 -6.6553 7.6105 C.ar 1 UNK1 -0.0431 11 C9 10.6608 -6.6059 9.0149 C.3 1 UNK1 -0.0393 12 C10 9.6588 -7.8409 7.0142 C.ar 1 UNK1 -0.0154 13 C11 9.6597 -9.1372 7.8033 C.3 1 UNK1 -0.0372 14 C12 9.1044 -7.7911 5.6849 C.ar 1 UNK1 0.1522 15 N1 8.7001 -9.0763 5.1522 N.pl3 1 UNK1 0.0586 16 O 9.4849 -9.6252 4.3611 O.2 1 UNK1 -0.1261 17 O1 7.6824 -9.5927 5.6267 O.2 1 UNK1 -0.1261 18 N2 9.4769 -4.1449 4.9233 N.pl3 1 UNK1 0.0583 19 O2 9.2173 -3.1530 5.6194 O.2 1 UNK1 -0.1261 20 O3 9.7387 -4.1138 3.7117 O.2 1 UNK1 -0.1261 21 H 4.9720 -8.8336 3.0485 H 1 UNK1 0.0230 22 H1 6.0203 -8.2021 4.2957 H 1 UNK1 0.0230 23 H2 6.5391 -9.5567 3.3215 H 1 UNK1 0.0230 24 H3 6.0283 -6.7813 2.3245 H 1 UNK1 0.0280 25 H4 6.5928 -8.1921 1.3769 H 1 UNK1 0.0280 26 H5 8.6314 -8.2069 2.7634 H 1 UNK1 0.0497 27 H6 8.8152 -7.2780 0.5695 H 1 UNK1 0.0280 28 H7 9.5464 -6.0777 1.6820 H 1 UNK1 0.0280 29 H8 6.8488 -5.8688 0.4215 H 1 UNK1 0.0230 30 H9 8.2731 -4.9632 -0.0305 H 1 UNK1 0.0230 31 H10 7.5546 -4.7323 1.5454 H 1 UNK1 0.0230 32 H11 7.6352 -5.6056 3.7287 H 1 UNK1 0.1465 33 H12 10.4377 -4.6038 7.2717 H 1 UNK1 0.0644 34 H13 10.6412 -7.5879 9.4394 H 1 UNK1 0.0278 35 H14 10.0576 -5.9495 9.6066 H 1 UNK1 0.0278 36 H15 11.6680 -6.2453 8.9966 H 1 UNK1 0.0278 37 H16 9.2773 -9.9274 7.1915 H 1 UNK1 0.0278 38 H17 9.0428 -9.0272 8.6706 H 1 UNK1 0.0278 39 H18 10.6596 -9.3709 8.1041 H 1 UNK1 0.0278 @BOND 1 7 14 ar 2 7 8 ar 3 12 14 ar 4 10 12 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 3 1 9 3 6 1 10 6 7 1 11 8 18 1 12 18 20 2 13 18 19 2 14 12 13 1 15 10 11 1 16 14 15 1 17 15 17 2 18 15 16 2 19 3 4 1 20 4 5 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 9 33 1 34 11 34 1 35 11 35 1 36 11 36 1 37 13 37 1 38 13 38 1 39 13 39 1 @MOLECULE FDBD02528 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.1354 3.8902 -1.6114 C.3 1 UNK1 -0.0639 2 C1 6.7131 4.2847 -1.9834 C.3 1 UNK1 -0.0401 3 C2 5.7955 4.4707 -0.7731 C.3 1 UNK1 0.0121 4 N 6.1809 5.6505 0.0485 N.pl3 1 UNK1 -0.3263 5 C3 6.8576 5.1947 1.3015 C.3 1 UNK1 0.0121 6 C4 5.8560 4.9247 2.4272 C.3 1 UNK1 -0.0401 7 C5 6.5610 4.4369 3.6843 C.3 1 UNK1 -0.0639 8 C6 5.5694 6.9215 -0.0472 C.ar 1 UNK1 0.0927 9 C7 5.9178 8.0309 0.7697 C.ar 1 UNK1 0.1500 10 C8 5.1803 9.2373 0.8605 C.ar 1 UNK1 -0.0161 11 C9 4.0437 9.4549 0.0832 C.ar 1 UNK1 0.0799 12 C10 3.7093 8.4879 -0.8684 C.ar 1 UNK1 0.0689 13 C11 4.4950 7.2769 -0.9280 C.ar 1 UNK1 0.1703 14 N1 4.3147 6.5799 -2.1876 N.pl3 1 UNK1 0.0602 15 O 3.3088 5.8638 -2.3092 O.2 1 UNK1 -0.1260 16 O1 5.1034 6.8630 -3.0990 O.2 1 UNK1 -0.1260 17 N2 2.5139 8.6386 -1.5981 N.pl3 1 UNK1 -0.3557 18 C12 3.2553 10.7315 0.2534 C.3 1 UNK1 0.4192 19 F 2.9325 11.3132 -0.9377 F 1 UNK1 -0.1658 20 F1 2.0813 10.5459 0.9136 F 1 UNK1 -0.1658 21 F2 3.9291 11.6867 0.9543 F 1 UNK1 -0.1658 22 N3 7.1787 8.1118 1.4825 N.pl3 1 UNK1 0.0583 23 O2 8.2017 8.2666 0.8036 O.2 1 UNK1 -0.1261 24 O3 7.1227 8.1024 2.7208 O.2 1 UNK1 -0.1261 25 H 8.7187 3.7777 -2.5014 H 1 UNK1 0.0230 26 H1 8.1201 2.9642 -1.0755 H 1 UNK1 0.0230 27 H2 8.5672 4.6514 -0.9958 H 1 UNK1 0.0230 28 H3 6.3010 3.5186 -2.6064 H 1 UNK1 0.0278 29 H4 6.7688 5.2285 -2.4844 H 1 UNK1 0.0278 30 H5 5.8483 3.5935 -0.1626 H 1 UNK1 0.0464 31 H6 4.8021 4.6334 -1.1359 H 1 UNK1 0.0464 32 H7 7.5406 5.9538 1.6212 H 1 UNK1 0.0464 33 H8 7.3693 4.2797 1.0873 H 1 UNK1 0.0464 34 H9 5.1610 4.1779 2.1045 H 1 UNK1 0.0278 35 H10 5.3482 5.8383 2.6559 H 1 UNK1 0.0278 36 H11 7.0748 3.5224 3.4730 H 1 UNK1 0.0230 37 H12 5.8390 4.2702 4.4562 H 1 UNK1 0.0230 38 H13 7.2649 5.1750 4.0077 H 1 UNK1 0.0230 39 H14 5.4913 9.9709 1.5163 H 1 UNK1 0.0647 40 H15 2.2612 7.9677 -2.2729 H 1 UNK1 0.1424 41 H16 1.9311 9.4148 -1.4333 H 1 UNK1 0.1424 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 22 1 12 22 24 2 13 22 23 2 14 11 18 1 15 18 21 1 16 18 20 1 17 18 19 1 18 12 17 1 19 13 14 1 20 14 16 2 21 14 15 2 22 4 5 1 23 5 6 1 24 6 7 1 25 1 25 1 26 1 26 1 27 1 27 1 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 5 32 1 33 5 33 1 34 6 34 1 35 6 35 1 36 7 36 1 37 7 37 1 38 7 38 1 39 10 39 1 40 17 40 1 41 17 41 1 @MOLECULE FDBD02529 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7021 -2.8155 -1.5118 C.3 1 UNK1 -0.0639 2 C1 7.2505 -2.0514 -2.7449 C.3 1 UNK1 -0.0401 3 C2 7.1654 -2.8634 -4.0541 C.3 1 UNK1 0.0121 4 N 6.1174 -3.9332 -4.0215 N.pl3 1 UNK1 -0.3261 5 C3 4.7576 -3.3387 -4.1370 C.3 1 UNK1 0.0151 6 C4 3.7254 -3.9317 -3.2276 C.3 1 UNK1 -0.0253 7 C5 2.3678 -4.2237 -3.8332 C.3 1 UNK1 -0.0485 8 C6 3.1812 -5.3383 -3.2451 C.3 1 UNK1 -0.0485 9 C7 6.4748 -5.1622 -4.6335 C.ar 1 UNK1 0.0909 10 C8 7.6025 -5.9272 -4.1992 C.ar 1 UNK1 0.1498 11 C9 7.9931 -7.1901 -4.7189 C.ar 1 UNK1 -0.0179 12 C10 7.2531 -7.8109 -5.7122 C.ar 1 UNK1 0.0592 13 C11 6.1365 -7.1277 -6.1792 C.ar 1 UNK1 -0.0179 14 C12 5.7844 -5.8373 -5.6798 C.ar 1 UNK1 0.1498 15 N1 4.7317 -5.2340 -6.4772 N.pl3 1 UNK1 0.0583 16 O 3.6354 -5.8066 -6.4973 O.2 1 UNK1 -0.1261 17 O1 5.0563 -4.2653 -7.1780 O.2 1 UNK1 -0.1261 18 C13 7.6370 -9.1709 -6.2394 C.3 1 UNK1 0.4176 19 F 7.1225 -10.1759 -5.4837 F 1 UNK1 -0.1659 20 F1 7.2036 -9.3867 -7.5098 F 1 UNK1 -0.1659 21 F2 8.9835 -9.3629 -6.2629 F 1 UNK1 -0.1659 22 N2 8.4677 -5.5133 -3.1140 N.pl3 1 UNK1 0.0583 23 O2 8.1607 -5.8927 -1.9778 O.2 1 UNK1 -0.1261 24 O3 9.5316 -4.9579 -3.4350 O.2 1 UNK1 -0.1261 25 H 7.7230 -2.1547 -0.6705 H 1 UNK1 0.0230 26 H1 8.6816 -3.2131 -1.6774 H 1 UNK1 0.0230 27 H2 7.0198 -3.6168 -1.3190 H 1 UNK1 0.0230 28 H3 7.9400 -1.2485 -2.9026 H 1 UNK1 0.0278 29 H4 6.2493 -1.7365 -2.5368 H 1 UNK1 0.0278 30 H5 8.1151 -3.3237 -4.2304 H 1 UNK1 0.0464 31 H6 6.8970 -2.1808 -4.8332 H 1 UNK1 0.0464 32 H7 4.4241 -3.4675 -5.1455 H 1 UNK1 0.0466 33 H8 4.8553 -2.3131 -3.8481 H 1 UNK1 0.0466 34 H9 4.1672 -3.3642 -2.4353 H 1 UNK1 0.0316 35 H10 2.2304 -4.1631 -4.8926 H 1 UNK1 0.0269 36 H11 1.3764 -3.8501 -3.6832 H 1 UNK1 0.0269 37 H12 2.8703 -5.8017 -2.3321 H 1 UNK1 0.0269 38 H13 3.5392 -6.2807 -3.6037 H 1 UNK1 0.0269 39 H14 8.8399 -7.6517 -4.3515 H 1 UNK1 0.0646 40 H15 5.5470 -7.5641 -6.9052 H 1 UNK1 0.0646 @BOND 1 9 14 ar 2 9 10 ar 3 13 14 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 6 8 1 8 6 7 1 9 7 8 1 10 1 2 1 11 2 3 1 12 3 4 1 13 4 9 1 14 10 22 1 15 22 24 2 16 22 23 2 17 12 18 1 18 18 21 1 19 18 20 1 20 18 19 1 21 14 15 1 22 15 17 2 23 15 16 2 24 4 5 1 25 5 6 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 3 30 1 32 3 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 8 37 1 39 8 38 1 40 11 39 1 41 13 40 1 @MOLECULE FDBD02530 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8344 -1.8528 -6.1263 C.3 1 UNK1 -0.0639 2 C1 4.3549 -1.8281 -6.1954 C.3 1 UNK1 -0.0401 3 C2 4.9664 -2.6809 -5.0821 C.3 1 UNK1 0.0121 4 N 6.4236 -2.4473 -4.9682 N.pl3 1 UNK1 -0.3264 5 C3 6.8192 -1.2563 -4.1397 C.3 1 UNK1 0.0121 6 C4 5.7119 -0.5160 -3.3735 C.3 1 UNK1 -0.0401 7 C5 6.2601 0.6832 -2.6112 C.3 1 UNK1 -0.0639 8 C6 7.4139 -3.3901 -5.3386 C.ar 1 UNK1 0.0908 9 C7 8.8172 -3.1500 -5.2322 C.ar 1 UNK1 0.1498 10 C8 9.8238 -4.1525 -5.2452 C.ar 1 UNK1 -0.0179 11 C9 9.4938 -5.4848 -5.4538 C.ar 1 UNK1 0.0592 12 C10 8.1691 -5.7524 -5.7832 C.ar 1 UNK1 -0.0179 13 C11 7.1815 -4.7258 -5.7663 C.ar 1 UNK1 0.1498 14 N1 5.9535 -5.1477 -6.4151 N.pl3 1 UNK1 0.0583 15 O 5.3104 -6.0524 -5.8663 O.2 1 UNK1 -0.1261 16 O1 5.6871 -4.6326 -7.5093 O.2 1 UNK1 -0.1261 17 C12 10.5392 -6.5732 -5.4607 C.3 1 UNK1 0.4176 18 F 10.0629 -7.7589 -4.9948 F 1 UNK1 -0.1659 19 F1 11.0148 -6.8182 -6.7095 F 1 UNK1 -0.1659 20 F2 11.6203 -6.2731 -4.6923 F 1 UNK1 -0.1659 21 N2 9.3707 -1.8078 -5.3182 N.pl3 1 UNK1 0.0583 22 O2 9.9786 -1.3895 -4.3272 O.2 1 UNK1 -0.1261 23 O3 9.2577 -1.2190 -6.4018 O.2 1 UNK1 -0.1261 24 H 2.4318 -1.2503 -6.9136 H 1 UNK1 0.0230 25 H1 2.5140 -1.4659 -5.1816 H 1 UNK1 0.0230 26 H2 2.4887 -2.8595 -6.2352 H 1 UNK1 0.0230 27 H3 4.6939 -0.8188 -6.0898 H 1 UNK1 0.0278 28 H4 4.6606 -2.2284 -7.1394 H 1 UNK1 0.0278 29 H5 4.7945 -3.7144 -5.2997 H 1 UNK1 0.0464 30 H6 4.5061 -2.4089 -4.1552 H 1 UNK1 0.0464 31 H7 7.2797 -0.5490 -4.7974 H 1 UNK1 0.0464 32 H8 7.4525 -1.6578 -3.3764 H 1 UNK1 0.0464 33 H9 5.2599 -1.1920 -2.6781 H 1 UNK1 0.0278 34 H10 4.9948 -0.1606 -4.0837 H 1 UNK1 0.0278 35 H11 6.9808 0.3506 -1.8937 H 1 UNK1 0.0230 36 H12 5.4589 1.1820 -2.1071 H 1 UNK1 0.0230 37 H13 6.7257 1.3595 -3.2973 H 1 UNK1 0.0230 38 H14 10.8103 -3.8877 -5.0981 H 1 UNK1 0.0646 39 H15 7.8966 -6.7128 -6.0448 H 1 UNK1 0.0646 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 21 1 12 21 23 2 13 21 22 2 14 11 17 1 15 17 20 1 16 17 19 1 17 17 18 1 18 13 14 1 19 14 16 2 20 14 15 2 21 4 5 1 22 5 6 1 23 6 7 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 7 36 1 37 7 37 1 38 10 38 1 39 12 39 1 @MOLECULE FDBD02531 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6108 0.6169 0.0624 C.3 1 UNK1 -0.0585 2 C1 3.0609 0.5066 -0.4211 C.3 1 UNK1 -0.0177 3 C2 4.0246 0.2137 0.7340 C.3 1 UNK1 -0.0585 4 C3 3.2401 -0.4771 -1.5885 C.ar 1 UNK1 0.0039 5 C4 3.7498 -0.0270 -2.8431 C.ar 1 UNK1 -0.0133 6 C5 4.0643 1.4339 -3.0721 C.3 1 UNK1 -0.0372 7 C6 3.9552 -0.9825 -3.8637 C.ar 1 UNK1 0.1317 8 C7 3.6353 -2.3341 -3.7093 C.ar 1 UNK1 0.0027 9 C8 3.1123 -2.7657 -2.4892 C.ar 1 UNK1 0.1698 10 C9 2.9234 -1.8543 -1.4322 C.ar 1 UNK1 0.1507 11 O 2.4392 -2.2379 -0.2073 O.3 1 UNK1 -0.5042 12 N 2.7835 -4.1890 -2.3417 N.pl3 1 UNK1 0.0601 13 O1 2.2793 -4.5530 -1.2671 O.2 1 UNK1 -0.1260 14 O2 3.0268 -4.9430 -3.2922 O.2 1 UNK1 -0.1260 15 N1 4.5413 -0.6053 -5.1414 N.pl3 1 UNK1 0.0568 16 O3 3.8232 -0.7252 -6.1412 O.2 1 UNK1 -0.1261 17 O4 5.7197 -0.2280 -5.1300 O.2 1 UNK1 -0.1261 18 H 0.9715 0.8212 -0.7710 H 1 UNK1 0.0235 19 H1 1.5320 1.4108 0.7754 H 1 UNK1 0.0235 20 H2 1.3165 -0.3043 0.5203 H 1 UNK1 0.0235 21 H3 3.3154 1.4689 -0.8137 H 1 UNK1 0.0345 22 H4 3.7988 -0.7448 1.1526 H 1 UNK1 0.0235 23 H5 3.9176 0.9660 1.4873 H 1 UNK1 0.0235 24 H6 5.0303 0.2153 0.3686 H 1 UNK1 0.0235 25 H7 3.8419 1.9899 -2.1853 H 1 UNK1 0.0278 26 H8 3.4718 1.8035 -3.8828 H 1 UNK1 0.0278 27 H9 5.1018 1.5423 -3.3102 H 1 UNK1 0.0278 28 H10 3.7830 -3.0008 -4.4831 H 1 UNK1 0.0664 29 H11 2.3270 -1.6024 0.4721 H 1 UNK1 0.2922 @BOND 1 4 10 ar 2 4 5 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 5 7 ar 7 1 2 1 8 2 4 1 9 7 15 1 10 15 17 2 11 15 16 2 12 9 12 1 13 12 14 2 14 12 13 2 15 5 6 1 16 10 11 1 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 6 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 11 29 1 @MOLECULE FDBD02532 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2814 -0.4034 -2.7052 C.3 1 UNK1 -0.0653 2 C1 2.7546 -0.0411 -2.5856 C.3 1 UNK1 -0.0554 3 C2 3.0218 0.8028 -1.3338 C.3 1 UNK1 -0.0466 4 C3 4.5003 1.1932 -1.1030 C.3 1 UNK1 -0.0151 5 C4 5.3653 -0.0263 -0.7529 C.3 1 UNK1 -0.0583 6 C5 5.0456 2.0569 -2.2413 C.ar 1 UNK1 0.0013 7 C6 5.7595 1.4829 -3.3108 C.ar 1 UNK1 -0.0244 8 C7 6.2166 2.2729 -4.3760 C.ar 1 UNK1 0.1289 9 C8 5.9752 3.6495 -4.3992 C.ar 1 UNK1 0.0024 10 C9 5.2634 4.2336 -3.3405 C.ar 1 UNK1 0.1697 11 C10 4.7985 3.4471 -2.2679 C.ar 1 UNK1 0.1505 12 O 4.0870 3.9541 -1.2101 O.3 1 UNK1 -0.5042 13 N 5.0075 5.6783 -3.3871 N.pl3 1 UNK1 0.0601 14 O1 4.4273 6.1888 -2.4161 O.2 1 UNK1 -0.1260 15 O2 5.3818 6.3029 -4.3880 O.2 1 UNK1 -0.1260 16 N1 6.9446 1.6413 -5.4866 N.pl3 1 UNK1 0.0565 17 O3 7.3207 2.3719 -6.4132 O.2 1 UNK1 -0.1261 18 O4 7.1349 0.4192 -5.4302 O.2 1 UNK1 -0.1261 19 H 1.1289 -0.9906 -3.5866 H 1 UNK1 0.0230 20 H1 0.6980 0.4914 -2.7674 H 1 UNK1 0.0230 21 H2 0.9815 -0.9657 -1.8457 H 1 UNK1 0.0230 22 H3 3.0476 0.5163 -3.4506 H 1 UNK1 0.0263 23 H4 3.3195 -0.9466 -2.5089 H 1 UNK1 0.0263 24 H5 2.6903 0.2456 -0.4826 H 1 UNK1 0.0271 25 H6 2.4923 1.7214 -1.4777 H 1 UNK1 0.0271 26 H7 4.5474 1.8201 -0.2372 H 1 UNK1 0.0347 27 H8 5.3698 -0.7088 -1.5770 H 1 UNK1 0.0236 28 H9 4.9629 -0.5128 0.1110 H 1 UNK1 0.0236 29 H10 6.3659 0.2930 -0.5487 H 1 UNK1 0.0236 30 H11 5.9488 0.4684 -3.3109 H 1 UNK1 0.0644 31 H12 6.3155 4.2277 -5.1834 H 1 UNK1 0.0664 32 H13 3.8014 3.3857 -0.5221 H 1 UNK1 0.2922 @BOND 1 6 11 ar 2 6 7 ar 3 10 11 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 6 1 11 8 16 1 12 16 18 2 13 16 17 2 14 10 13 1 15 13 15 2 16 13 14 2 17 11 12 1 18 4 5 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 7 30 1 31 9 31 1 32 12 32 1 @MOLECULE FDBD02533 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8606 -1.0175 1.4631 C.3 1 UNK1 -0.0647 2 C1 2.4154 -0.3687 0.1579 C.3 1 UNK1 -0.0492 3 C2 2.9861 -1.0702 -1.0936 C.3 1 UNK1 -0.0153 4 C3 2.3888 -0.4580 -2.3670 C.3 1 UNK1 -0.0583 5 C4 4.5129 -1.0395 -1.1503 C.ar 1 UNK1 0.0013 6 C5 5.1914 0.1955 -1.1544 C.ar 1 UNK1 -0.0244 7 C6 6.5921 0.2433 -1.1841 C.ar 1 UNK1 0.1289 8 C7 7.3452 -0.9342 -1.2147 C.ar 1 UNK1 0.0024 9 C8 6.6791 -2.1699 -1.2191 C.ar 1 UNK1 0.1697 10 C9 5.2713 -2.2279 -1.1903 C.ar 1 UNK1 0.1505 11 O 4.5630 -3.4017 -1.1939 O.3 1 UNK1 -0.5042 12 N 7.4871 -3.3953 -1.2477 N.pl3 1 UNK1 0.0601 13 O1 6.8836 -4.4781 -1.3081 O.2 1 UNK1 -0.1260 14 O2 8.7188 -3.2805 -1.2091 O.2 1 UNK1 -0.1260 15 N1 7.2744 1.5455 -1.1773 N.pl3 1 UNK1 0.0565 16 O3 8.5126 1.5426 -1.1953 O.2 1 UNK1 -0.1261 17 O4 6.5715 2.5644 -1.1535 O.2 1 UNK1 -0.1261 18 H 2.4335 -0.4875 2.2887 H 1 UNK1 0.0230 19 H1 3.9279 -0.9846 1.5319 H 1 UNK1 0.0230 20 H2 2.5330 -2.0359 1.4851 H 1 UNK1 0.0230 21 H3 2.7419 0.6503 0.1556 H 1 UNK1 0.0268 22 H4 1.3495 -0.4484 0.1097 H 1 UNK1 0.0268 23 H5 2.7030 -2.0999 -1.0268 H 1 UNK1 0.0347 24 H6 2.6716 0.5718 -2.4342 H 1 UNK1 0.0236 25 H7 1.3220 -0.5334 -2.3325 H 1 UNK1 0.0236 26 H8 2.7561 -0.9854 -3.2225 H 1 UNK1 0.0236 27 H9 4.6511 1.0746 -1.1353 H 1 UNK1 0.0644 28 H10 8.3763 -0.8955 -1.2338 H 1 UNK1 0.0664 29 H11 3.6264 -3.3838 -1.1738 H 1 UNK1 0.2922 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 3 1 9 3 5 1 10 7 15 1 11 15 17 2 12 15 16 2 13 9 12 1 14 12 14 2 15 12 13 2 16 10 11 1 17 3 4 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 4 26 1 27 6 27 1 28 8 28 1 29 11 29 1 @MOLECULE FDBD02534 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6219 -0.6676 -0.5992 C.3 1 UNK1 -0.0559 2 C1 2.1480 -0.5183 -0.4084 C.3 1 UNK1 -0.0091 3 C2 2.8890 -1.0052 -1.6735 C.3 1 UNK1 -0.0559 4 C3 2.4163 1.0073 -0.3155 C.3 1 UNK1 -0.0559 5 C4 2.6294 -1.3134 0.8349 C.ar 1 UNK1 0.0039 6 C5 3.2735 -0.6527 1.9055 C.ar 1 UNK1 -0.0242 7 C6 3.7311 -1.3514 3.0360 C.ar 1 UNK1 0.1289 8 C7 3.5620 -2.7320 3.1377 C.ar 1 UNK1 0.0024 9 C8 2.9250 -3.4129 2.0923 C.ar 1 UNK1 0.1698 10 C9 2.4612 -2.7174 0.9519 C.ar 1 UNK1 0.1507 11 O 1.8375 -3.3550 -0.0892 O.3 1 UNK1 -0.5042 12 N 2.7605 -4.8681 2.2172 N.pl3 1 UNK1 0.0601 13 O1 2.1573 -5.4575 1.3069 O.2 1 UNK1 -0.1260 14 O2 3.2305 -5.4227 3.2189 O.2 1 UNK1 -0.1260 15 N1 4.3995 -0.6193 4.1232 N.pl3 1 UNK1 0.0565 16 O3 4.7806 -1.2732 5.1035 O.2 1 UNK1 -0.1261 17 O4 4.5410 0.6040 3.9939 O.2 1 UNK1 -0.1261 18 H 0.1175 -0.3282 0.2813 H 1 UNK1 0.0238 19 H1 0.3831 -1.6960 -0.7730 H 1 UNK1 0.0238 20 H2 0.3083 -0.0820 -1.4380 H 1 UNK1 0.0238 21 H3 2.7397 -2.0582 -1.7912 H 1 UNK1 0.0238 22 H4 3.9349 -0.8021 -1.5746 H 1 UNK1 0.0238 23 H5 2.5056 -0.4925 -2.5309 H 1 UNK1 0.0238 24 H6 1.9245 1.4040 0.5480 H 1 UNK1 0.0238 25 H7 2.0401 1.4897 -1.1934 H 1 UNK1 0.0238 26 H8 3.4693 1.1801 -0.2371 H 1 UNK1 0.0238 27 H9 3.4114 0.3688 1.8559 H 1 UNK1 0.0644 28 H10 3.9001 -3.2428 3.9682 H 1 UNK1 0.0664 29 H11 1.5423 -2.8635 -0.8303 H 1 UNK1 0.2922 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 5 1 9 7 15 1 10 15 17 2 11 15 16 2 12 9 12 1 13 12 14 2 14 12 13 2 15 10 11 1 16 2 4 1 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 4 26 1 27 6 27 1 28 8 28 1 29 11 29 1 @MOLECULE FDBD02535 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8577 0.0899 0.0195 C.3 1 UNK1 -0.0361 2 C1 2.3557 -0.0397 0.0483 C.ar 1 UNK1 -0.0046 3 C2 3.1426 1.1284 0.0111 C.ar 1 UNK1 -0.0250 4 C3 4.5467 1.0509 0.0239 C.ar 1 UNK1 0.1288 5 C4 5.1908 -0.1864 0.0805 C.ar 1 UNK1 0.0024 6 C5 4.4001 -1.3388 0.1259 C.ar 1 UNK1 0.1697 7 C6 3.0000 -1.2858 0.1046 C.ar 1 UNK1 0.1500 8 O 2.2922 -2.4532 0.1106 O.3 1 UNK1 -0.5042 9 N 5.0770 -2.6179 0.2019 N.pl3 1 UNK1 0.0601 10 O1 4.9428 -3.2716 1.2447 O.2 1 UNK1 -0.1260 11 O2 5.8057 -2.9181 -0.7540 O.2 1 UNK1 -0.1260 12 N1 5.3435 2.2846 -0.0206 N.pl3 1 UNK1 0.0565 13 O3 6.5761 2.1721 0.0242 O.2 1 UNK1 -0.1261 14 O4 4.7346 3.3600 -0.0978 O.2 1 UNK1 -0.1261 15 H 0.4148 -0.8835 0.0538 H 1 UNK1 0.0279 16 H1 0.5598 0.5858 -0.8807 H 1 UNK1 0.0279 17 H2 0.5327 0.6597 0.8649 H 1 UNK1 0.0279 18 H3 2.6832 2.0518 -0.0260 H 1 UNK1 0.0644 19 H4 6.2209 -0.2487 0.0886 H 1 UNK1 0.0664 20 H5 1.3555 -2.4332 0.0966 H 1 UNK1 0.2922 @BOND 1 2 7 ar 2 2 3 ar 3 6 7 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 1 2 1 8 4 12 1 9 12 14 2 10 12 13 2 11 6 9 1 12 9 11 2 13 9 10 2 14 7 8 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBD02536 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0627 -2.0699 1.6288 C.3 1 UNK1 -0.0416 2 C1 3.5614 -0.9205 0.7756 C.3 1 UNK1 0.0453 3 O 4.0196 -1.4625 -0.4630 O.3 1 UNK1 -0.3753 4 C2 4.5024 -0.4485 -1.3451 C.3 1 UNK1 0.0762 5 C3 4.9421 -1.0427 -2.6695 C.ar 1 UNK1 0.0239 6 C4 5.4315 -0.1517 -3.6488 C.ar 1 UNK1 -0.0225 7 C5 5.8459 -0.6164 -4.9106 C.ar 1 UNK1 0.1289 8 C6 5.7894 -1.9764 -5.2217 C.ar 1 UNK1 0.0024 9 C7 5.3130 -2.8543 -4.2444 C.ar 1 UNK1 0.1698 10 C8 4.8859 -2.4121 -2.9871 C.ar 1 UNK1 0.1524 11 O1 4.3966 -3.3289 -2.1000 O.3 1 UNK1 -0.5041 12 N 5.2601 -4.2647 -4.5730 N.pl3 1 UNK1 0.0601 13 O2 6.0412 -5.0183 -3.9788 O.2 1 UNK1 -0.1260 14 O3 4.4983 -4.5903 -5.4944 O.2 1 UNK1 -0.1260 15 N1 6.3403 0.3377 -5.9119 N.pl3 1 UNK1 0.0565 16 O4 6.7146 -0.1152 -7.0018 O.2 1 UNK1 -0.1261 17 O5 6.3535 1.5376 -5.6025 O.2 1 UNK1 -0.1261 18 H 2.7119 -1.6921 2.5664 H 1 UNK1 0.0252 19 H1 3.8619 -2.7606 1.7991 H 1 UNK1 0.0252 20 H2 2.2622 -2.5683 1.1231 H 1 UNK1 0.0252 21 H3 4.3655 -0.4199 1.2734 H 1 UNK1 0.0557 22 H4 2.7766 -0.2131 0.6062 H 1 UNK1 0.0557 23 H5 5.3356 0.0440 -0.8890 H 1 UNK1 0.0611 24 H6 3.7105 0.2469 -1.5302 H 1 UNK1 0.0611 25 H7 5.4862 0.8566 -3.4359 H 1 UNK1 0.0645 26 H8 6.0905 -2.3230 -6.1459 H 1 UNK1 0.0664 27 H9 4.1057 -3.0526 -1.2533 H 1 UNK1 0.2922 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 7 15 1 12 15 17 2 13 15 16 2 14 9 12 1 15 12 14 2 16 12 13 2 17 10 11 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 4 24 1 25 6 25 1 26 8 26 1 27 11 27 1 @MOLECULE FDBD02537 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7875 0.0011 0.1078 C.3 1 UNK1 -0.0352 2 C1 2.2904 -0.0933 0.0582 C.ar 1 UNK1 0.0135 3 C2 3.1039 1.0500 0.0822 C.ar 1 UNK1 0.1317 4 C3 4.5115 0.9819 0.0788 C.ar 1 UNK1 -0.0239 5 C4 5.1915 -0.2504 0.0423 C.ar 1 UNK1 0.0039 6 C5 4.3866 -1.4107 -0.0063 C.ar 1 UNK1 0.1510 7 C6 2.9712 -1.3237 -0.0314 C.ar 1 UNK1 0.1726 8 N 2.2181 -2.5641 -0.1906 N.pl3 1 UNK1 0.0604 9 O 2.5666 -3.5208 0.5185 O.2 1 UNK1 -0.1260 10 O1 1.3222 -2.5933 -1.0427 O.2 1 UNK1 -0.1260 11 O2 5.0275 -2.6239 -0.0378 O.3 1 UNK1 -0.5042 12 C7 6.7397 -0.3068 0.0542 C.3 1 UNK1 -0.0091 13 C8 7.2691 -1.0008 -1.2208 C.3 1 UNK1 -0.0559 14 C9 7.4120 1.0909 0.0915 C.3 1 UNK1 -0.0559 15 C10 7.2405 -1.0563 1.3090 C.3 1 UNK1 -0.0559 16 N1 2.5178 2.3858 0.0990 N.pl3 1 UNK1 0.0568 17 O3 2.8395 3.1269 1.0368 O.2 1 UNK1 -0.1261 18 O4 1.7583 2.6812 -0.8312 O.2 1 UNK1 -0.1261 19 H 0.3672 -0.9825 0.0787 H 1 UNK1 0.0279 20 H1 0.4375 0.5635 -0.7325 H 1 UNK1 0.0279 21 H2 0.4905 0.4893 1.0124 H 1 UNK1 0.0279 22 H3 5.0576 1.8572 0.1037 H 1 UNK1 0.0644 23 H4 4.5288 -3.4165 -0.0703 H 1 UNK1 0.2922 24 H5 6.8372 -1.9765 -1.3013 H 1 UNK1 0.0238 25 H6 8.3342 -1.0858 -1.1645 H 1 UNK1 0.0238 26 H7 7.0024 -0.4208 -2.0795 H 1 UNK1 0.0238 27 H8 7.0814 1.6226 0.9592 H 1 UNK1 0.0238 28 H9 7.1432 1.6395 -0.7870 H 1 UNK1 0.0238 29 H10 8.4750 0.9745 0.1280 H 1 UNK1 0.0238 30 H11 6.8697 -0.5696 2.1868 H 1 UNK1 0.0238 31 H12 8.3104 -1.0519 1.3238 H 1 UNK1 0.0238 32 H13 6.8882 -2.0664 1.2854 H 1 UNK1 0.0238 @BOND 1 2 7 ar 2 2 3 ar 3 6 7 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 1 2 1 8 3 16 1 9 16 18 2 10 16 17 2 11 5 12 1 12 12 15 1 13 12 14 1 14 12 13 1 15 6 11 1 16 7 8 1 17 8 10 2 18 8 9 2 19 1 19 1 20 1 20 1 21 1 21 1 22 4 22 1 23 11 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD02538 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8122 -1.8230 -5.2854 C.3 1 UNK1 -0.0223 2 C1 6.5759 -1.2463 -5.9689 C.3 1 UNK1 0.1395 3 C2 5.2537 -1.8973 -5.5398 C.2 1 UNK1 0.0818 4 O 4.1548 -1.3637 -5.5271 O.co2 1 UNK1 -0.5460 5 O1 5.3586 -3.2098 -5.2468 O.co2 1 UNK1 -0.5460 6 O2 6.5698 0.1901 -5.8879 O.3 1 UNK1 -0.4522 7 C3 6.2322 0.7246 -4.6917 C.2 1 UNK1 0.3413 8 O3 6.0909 0.1097 -3.6459 O.2 1 UNK1 -0.2449 9 C4 6.1637 2.2005 -4.7609 C.ar 1 UNK1 0.0807 10 C5 6.6681 2.8900 -3.6464 C.ar 1 UNK1 -0.0039 11 C6 6.6325 4.2860 -3.5858 C.ar 1 UNK1 0.1294 12 C7 6.0485 5.0047 -4.6277 C.ar 1 UNK1 -0.0179 13 C8 5.5442 4.3244 -5.7406 C.ar 1 UNK1 -0.0391 14 C9 5.5949 2.9250 -5.8142 C.ar 1 UNK1 0.0552 15 Cl 4.8726 2.1931 -7.2024 Cl 1 UNK1 -0.0827 16 O4 7.1595 4.8255 -2.4365 O.3 1 UNK1 -0.4545 17 C10 7.5930 6.1295 -2.4201 C.ar 1 UNK1 0.1467 18 C11 7.0398 6.9302 -1.4147 C.ar 1 UNK1 -0.0173 19 C12 7.4941 8.2368 -1.2176 C.ar 1 UNK1 -0.0466 20 C13 8.5147 8.7614 -2.0225 C.ar 1 UNK1 0.0564 21 C14 9.0681 7.9510 -3.0290 C.ar 1 UNK1 -0.0282 22 C15 8.6286 6.6347 -3.2147 C.ar 1 UNK1 0.0837 23 Cl1 9.4560 5.6794 -4.3914 Cl 1 UNK1 -0.0797 24 C16 9.0454 10.1587 -1.8073 C.3 1 UNK1 0.4175 25 F 10.3867 10.1723 -1.5744 F 1 UNK1 -0.1659 26 F1 8.8431 10.9610 -2.8873 F 1 UNK1 -0.1659 27 F2 8.4760 10.8005 -0.7499 F 1 UNK1 -0.1659 28 H 8.6850 -1.3155 -5.6398 H 1 UNK1 0.0269 29 H1 7.8901 -2.8662 -5.5103 H 1 UNK1 0.0269 30 H2 7.7284 -1.6917 -4.2268 H 1 UNK1 0.0269 31 H3 6.6491 -1.5057 -7.0044 H 1 UNK1 0.0794 32 H4 7.0714 2.3576 -2.8597 H 1 UNK1 0.0663 33 H5 5.9886 6.0338 -4.5780 H 1 UNK1 0.0655 34 H6 5.1288 4.8599 -6.5188 H 1 UNK1 0.0633 35 H7 6.2903 6.5527 -0.8140 H 1 UNK1 0.0655 36 H8 7.0758 8.8189 -0.4752 H 1 UNK1 0.0624 37 H9 9.8083 8.3314 -3.6393 H 1 UNK1 0.0639 @BOND 1 9 10 ar 2 10 11 ar 3 9 14 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 7 9 1 17 11 16 1 18 16 17 1 19 20 24 1 20 24 27 1 21 24 26 1 22 24 25 1 23 22 23 1 24 14 15 1 25 7 8 2 26 2 3 1 27 3 5 ar 28 3 4 ar 29 1 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 18 35 1 37 19 36 1 38 21 37 1 @MOLECULE FDBD02539 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0078 1.6959 0.0482 C.ar 1 UNK1 -0.0466 2 C1 -0.6334 3.0371 -0.0982 C.ar 1 UNK1 -0.0173 3 C2 0.3304 3.4009 -1.0447 C.ar 1 UNK1 0.1467 4 C3 0.9630 2.3992 -1.7936 C.ar 1 UNK1 0.0837 5 C4 0.6020 1.0583 -1.6354 C.ar 1 UNK1 -0.0282 6 C5 -0.3969 0.6932 -0.7200 C.ar 1 UNK1 0.0564 7 C6 -0.7705 -0.7613 -0.5604 C.3 1 UNK1 0.4175 8 F -1.1170 -1.3401 -1.7428 F 1 UNK1 -0.1659 9 F1 0.2533 -1.5066 -0.0624 F 1 UNK1 -0.1659 10 F2 -1.8246 -0.9621 0.2774 F 1 UNK1 -0.1659 11 Cl 2.2139 2.7769 -2.9241 Cl 1 UNK1 -0.0797 12 O 0.7847 4.6897 -1.2050 O.3 1 UNK1 -0.4545 13 C7 -0.0634 5.7682 -1.1270 C.ar 1 UNK1 0.1293 14 C8 -1.4184 5.7573 -1.4707 C.ar 1 UNK1 -0.0171 15 C9 -2.1762 6.9275 -1.3596 C.ar 1 UNK1 -0.0274 16 C10 -1.5535 8.1175 -0.9543 C.ar 1 UNK1 0.1352 17 C11 -0.1853 8.1607 -0.6861 C.ar 1 UNK1 0.0310 18 C12 0.5522 6.9712 -0.7587 C.ar 1 UNK1 -0.0083 19 C13 0.5563 9.3938 -0.3651 C.2 1 UNK1 0.0740 20 O1 1.5458 9.4636 0.3347 O.co2 1 UNK1 -0.5446 21 O2 0.0922 10.4442 -1.0598 O.co2 1 UNK1 -0.5446 22 N -2.3903 9.2828 -0.7440 N.pl3 1 UNK1 0.0571 23 O3 -2.3690 9.7938 0.3840 O.2 1 UNK1 -0.1261 24 O4 -3.1230 9.6268 -1.6812 O.2 1 UNK1 -0.1261 25 H -1.7411 1.4421 0.7286 H 1 UNK1 0.0624 26 H1 -1.0702 3.7602 0.4945 H 1 UNK1 0.0655 27 H2 1.0735 0.3313 -2.1959 H 1 UNK1 0.0639 28 H3 -1.8591 4.8865 -1.8061 H 1 UNK1 0.0655 29 H4 -3.1856 6.9157 -1.5741 H 1 UNK1 0.0642 30 H5 1.5603 6.9818 -0.5383 H 1 UNK1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 14 15 ar 8 15 16 ar 9 13 14 ar 10 13 18 ar 11 17 18 ar 12 16 17 ar 13 3 12 1 14 12 13 1 15 16 22 1 16 22 24 2 17 22 23 2 18 17 19 1 19 19 21 ar 20 19 20 ar 21 4 11 1 22 6 7 1 23 7 10 1 24 7 9 1 25 7 8 1 26 1 25 1 27 2 26 1 28 5 27 1 29 14 28 1 30 15 29 1 31 18 30 1 @MOLECULE FDBD02540 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.5142 -0.1274 -0.0933 C.ar 1 UNK1 -0.0615 2 C1 9.1560 0.1722 -0.2113 C.ar 1 UNK1 -0.0583 3 C2 8.1974 -0.7276 0.2586 C.ar 1 UNK1 -0.0193 4 C3 8.6031 -1.9404 0.8199 C.ar 1 UNK1 0.1285 5 C4 9.9614 -2.2266 0.9646 C.ar 1 UNK1 -0.0193 6 C5 10.9174 -1.3225 0.5020 C.ar 1 UNK1 -0.0583 7 O 7.7228 -2.8664 1.3274 O.3 1 UNK1 -0.4545 8 C6 6.6270 -3.2367 0.5744 C.ar 1 UNK1 0.1486 9 C7 6.6743 -3.3415 -0.8197 C.ar 1 UNK1 -0.0156 10 C8 5.5524 -3.7731 -1.5245 C.ar 1 UNK1 -0.0261 11 C9 4.3814 -4.1184 -0.8286 C.ar 1 UNK1 0.1483 12 C10 4.2902 -4.0214 0.5744 C.ar 1 UNK1 0.0773 13 C11 5.4569 -3.6125 1.2631 C.ar 1 UNK1 0.1059 14 Cl 5.4286 -3.5434 3.0025 Cl 1 UNK1 -0.0777 15 N 3.1889 -4.5390 1.2978 N.pl3 1 UNK1 -0.3550 16 N1 3.2388 -4.5740 -1.6167 N.pl3 1 UNK1 0.0583 17 O1 2.1081 -4.2203 -1.2485 O.2 1 UNK1 -0.1261 18 O2 3.4764 -5.2548 -2.6255 O.2 1 UNK1 -0.1261 19 H 11.2209 0.5363 -0.4470 H 1 UNK1 0.0618 20 H1 8.8600 1.0599 -0.6464 H 1 UNK1 0.0619 21 H2 7.1936 -0.4976 0.1915 H 1 UNK1 0.0654 22 H3 10.2584 -3.1070 1.4138 H 1 UNK1 0.0654 23 H4 11.9220 -1.5376 0.6001 H 1 UNK1 0.0619 24 H5 7.5401 -3.0992 -1.3263 H 1 UNK1 0.0655 25 H6 5.5814 -3.8389 -2.5540 H 1 UNK1 0.0642 26 H7 3.1595 -4.4527 2.2781 H 1 UNK1 0.1424 27 H8 2.4524 -4.9852 0.8206 H 1 UNK1 0.1424 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 8 13 ar 8 8 9 ar 9 12 13 ar 10 11 12 ar 11 10 11 ar 12 9 10 ar 13 4 7 1 14 7 8 1 15 11 16 1 16 16 18 2 17 16 17 2 18 12 15 1 19 13 14 1 20 1 19 1 21 2 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBD02541 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.9857 9.1603 -1.2945 C.3 1 UNK1 0.0820 2 O 14.3784 7.8731 -1.1544 O.3 1 UNK1 -0.4644 3 C1 13.4498 7.8026 -0.1738 C.2 1 UNK1 0.3413 4 O1 13.0144 8.7265 0.4891 O.2 1 UNK1 -0.2449 5 C2 12.9177 6.4259 -0.0978 C.ar 1 UNK1 0.0925 6 C3 11.5298 6.2846 0.0855 C.ar 1 UNK1 -0.0031 7 C4 10.9447 5.0140 0.0718 C.ar 1 UNK1 0.1294 8 C5 11.7532 3.8760 -0.0412 C.ar 1 UNK1 -0.0171 9 C6 13.1360 3.9994 -0.1803 C.ar 1 UNK1 -0.0272 10 C7 13.7055 5.2774 -0.2145 C.ar 1 UNK1 0.1403 11 N 15.1499 5.3642 -0.2985 N.pl3 1 UNK1 0.0572 12 O2 15.6919 4.7754 -1.2458 O.2 1 UNK1 -0.1261 13 O3 15.7345 5.9695 0.6062 O.2 1 UNK1 -0.1261 14 O4 9.6063 4.7491 0.2412 O.3 1 UNK1 -0.4545 15 C8 8.6365 5.6491 -0.1374 C.ar 1 UNK1 0.1467 16 C9 8.7215 6.4331 -1.2938 C.ar 1 UNK1 -0.0165 17 C10 7.6758 7.2973 -1.6327 C.ar 1 UNK1 -0.0398 18 C11 6.5271 7.3450 -0.8437 C.ar 1 UNK1 0.0426 19 C12 6.4075 6.5328 0.2800 C.ar 1 UNK1 -0.0215 20 C13 7.4602 5.6849 0.6285 C.ar 1 UNK1 0.0845 21 Cl 7.2645 4.6734 2.0170 Cl 1 UNK1 -0.0797 22 Cl1 5.2399 8.4016 -1.2740 Cl 1 UNK1 -0.0835 23 H 15.7042 9.1314 -2.0869 H 1 UNK1 0.0661 24 H1 15.4738 9.4258 -0.3801 H 1 UNK1 0.0661 25 H2 14.2336 9.8867 -1.5214 H 1 UNK1 0.0661 26 H3 10.9420 7.1204 0.2304 H 1 UNK1 0.0663 27 H4 11.3226 2.9384 -0.0214 H 1 UNK1 0.0655 28 H5 13.7309 3.1596 -0.2569 H 1 UNK1 0.0642 29 H6 9.5568 6.3733 -1.8969 H 1 UNK1 0.0655 30 H7 7.7542 7.8999 -2.4668 H 1 UNK1 0.0633 31 H8 5.5480 6.5571 0.8507 H 1 UNK1 0.0648 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 15 16 ar 8 16 17 ar 9 15 20 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 1 2 1 14 2 3 1 15 3 5 1 16 7 14 1 17 14 15 1 18 18 22 1 19 20 21 1 20 10 11 1 21 11 13 2 22 11 12 2 23 3 4 2 24 1 23 1 25 1 24 1 26 1 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 16 29 1 31 17 30 1 32 19 31 1 @MOLECULE FDBD02542 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4906 -1.0339 0.1611 C.3 1 UNK1 0.0789 2 O 2.4657 -1.0847 -0.8751 O.3 1 UNK1 -0.4927 3 C1 3.0905 0.0863 -1.2051 C.ar 1 UNK1 0.1536 4 C2 2.6042 1.3582 -0.8770 C.ar 1 UNK1 0.0247 5 C3 3.3240 2.5095 -1.2341 C.ar 1 UNK1 0.1321 6 C4 4.4887 2.4004 -2.0018 C.ar 1 UNK1 -0.0169 7 C5 4.9692 1.1466 -2.3709 C.ar 1 UNK1 -0.0244 8 C6 4.2732 0.0070 -1.9511 C.ar 1 UNK1 0.1678 9 N 4.8304 -1.2861 -2.2938 N.pl3 1 UNK1 0.0600 10 O1 4.9239 -1.5514 -3.5010 O.2 1 UNK1 -0.1260 11 O2 5.2368 -1.9964 -1.3651 O.2 1 UNK1 -0.1260 12 O3 2.9718 3.8017 -0.9010 O.3 1 UNK1 -0.4544 13 C7 2.0825 4.0120 0.1263 C.ar 1 UNK1 0.1467 14 C8 0.9088 4.6920 -0.2155 C.ar 1 UNK1 -0.0165 15 C9 -0.0417 4.9835 0.7637 C.ar 1 UNK1 -0.0398 16 C10 0.1865 4.5998 2.0843 C.ar 1 UNK1 0.0426 17 C11 1.3678 3.9520 2.4415 C.ar 1 UNK1 -0.0215 18 C12 2.3298 3.6774 1.4660 C.ar 1 UNK1 0.0845 19 Cl 3.8100 2.9530 1.9815 Cl 1 UNK1 -0.0797 20 Cl1 -0.9942 4.9437 3.2867 Cl 1 UNK1 -0.0835 21 H 1.0838 -2.0113 0.3163 H 1 UNK1 0.0660 22 H1 0.7067 -0.3618 -0.1194 H 1 UNK1 0.0660 23 H2 1.9484 -0.6904 1.0652 H 1 UNK1 0.0660 24 H3 1.7105 1.4497 -0.3692 H 1 UNK1 0.0692 25 H4 4.9931 3.2516 -2.2953 H 1 UNK1 0.0655 26 H5 5.8232 1.0592 -2.9437 H 1 UNK1 0.0643 27 H6 0.7456 4.9785 -1.1934 H 1 UNK1 0.0655 28 H7 -0.9099 5.4810 0.5113 H 1 UNK1 0.0633 29 H8 1.5313 3.6763 3.4225 H 1 UNK1 0.0648 @BOND 1 3 4 ar 2 4 5 ar 3 3 8 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 13 14 ar 8 14 15 ar 9 13 18 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 1 2 1 14 2 3 1 15 5 12 1 16 12 13 1 17 16 20 1 18 18 19 1 19 8 9 1 20 9 11 2 21 9 10 2 22 1 21 1 23 1 22 1 24 1 23 1 25 4 24 1 26 6 25 1 27 7 26 1 28 14 27 1 29 15 28 1 30 17 29 1 @MOLECULE FDBD02543 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1972 -1.5172 1.1983 C.ar 1 UNK1 -0.0280 2 C1 0.1225 -1.3992 0.7528 C.ar 1 UNK1 -0.0172 3 C2 0.3993 -0.7608 -0.4620 C.ar 1 UNK1 0.1287 4 C3 -0.6422 -0.1931 -1.2039 C.ar 1 UNK1 -0.0172 5 C4 -1.9641 -0.3000 -0.7639 C.ar 1 UNK1 -0.0280 6 C5 -2.2376 -0.9737 0.4330 C.ar 1 UNK1 0.1264 7 N -3.6257 -1.1193 0.8890 N.pl3 1 UNK1 0.0564 8 O -4.5147 -0.5880 0.2087 O.2 1 UNK1 -0.1261 9 O1 -3.8267 -1.7683 1.9257 O.2 1 UNK1 -0.1261 10 O2 1.6583 -0.6272 -1.0134 O.3 1 UNK1 -0.4531 11 C6 2.6329 -1.5058 -0.5981 C.ar 1 UNK1 0.1649 12 C7 2.6311 -2.8510 -0.9955 C.ar 1 UNK1 0.0860 13 C8 3.6250 -3.7187 -0.5393 C.ar 1 UNK1 -0.0214 14 C9 4.6382 -3.2342 0.2849 C.ar 1 UNK1 0.0440 15 C10 4.6801 -1.8896 0.6464 C.ar 1 UNK1 -0.0214 16 C11 3.6809 -1.0251 0.1976 C.ar 1 UNK1 0.0860 17 Cl 3.7638 0.6344 0.6667 Cl 1 UNK1 -0.0796 18 Cl1 5.8544 -4.3074 0.8575 Cl 1 UNK1 -0.0834 19 Cl2 1.4282 -3.4911 -2.0572 Cl 1 UNK1 -0.0796 20 H -1.4041 -2.0018 2.0857 H 1 UNK1 0.0641 21 H1 0.8941 -1.7833 1.3204 H 1 UNK1 0.0655 22 H2 -0.4328 0.3077 -2.0816 H 1 UNK1 0.0655 23 H3 -2.7318 0.1137 -1.3158 H 1 UNK1 0.0641 24 H4 3.6092 -4.7141 -0.8113 H 1 UNK1 0.0648 25 H5 5.4448 -1.5353 1.2420 H 1 UNK1 0.0648 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 11 16 ar 8 11 12 ar 9 15 16 ar 10 14 15 ar 11 13 14 ar 12 12 13 ar 13 3 10 1 14 10 11 1 15 12 19 1 16 14 18 1 17 16 17 1 18 6 7 1 19 7 9 2 20 7 8 2 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 13 24 1 26 15 25 1 @MOLECULE FDBD02544 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2530 -2.3088 -0.9016 C.ar 1 UNK1 -0.0465 2 C1 -1.8730 -2.5418 -0.8989 C.ar 1 UNK1 -0.0165 3 C2 -1.3168 -3.6488 -0.2384 C.ar 1 UNK1 0.1585 4 C3 -2.1978 -4.5986 0.3054 C.ar 1 UNK1 0.1687 5 C4 -3.5962 -4.3732 0.2809 C.ar 1 UNK1 -0.0162 6 C5 -4.1311 -3.2178 -0.3090 C.ar 1 UNK1 0.0572 7 C6 -5.6255 -2.9980 -0.3634 C.3 1 UNK1 0.4175 8 F -6.2421 -3.8725 -1.2025 F 1 UNK1 -0.1659 9 F1 -6.2191 -3.1504 0.8501 F 1 UNK1 -0.1659 10 F2 -5.9705 -1.7539 -0.7972 F 1 UNK1 -0.1659 11 N -1.7292 -5.8772 0.8607 N.pl3 1 UNK1 0.0601 12 O -2.5870 -6.7431 1.0742 O.2 1 UNK1 -0.1260 13 O1 -0.5248 -6.0345 1.0891 O.2 1 UNK1 -0.1260 14 O2 0.0413 -3.8901 -0.3389 O.3 1 UNK1 -0.4537 15 C7 0.9430 -3.0416 0.2771 C.ar 1 UNK1 0.1287 16 C8 1.9081 -3.6495 1.0950 C.ar 1 UNK1 -0.0172 17 C9 2.9842 -2.9139 1.6090 C.ar 1 UNK1 -0.0280 18 C10 3.0986 -1.5581 1.2817 C.ar 1 UNK1 0.1264 19 C11 2.1455 -0.9322 0.4810 C.ar 1 UNK1 -0.0280 20 C12 1.0757 -1.6810 -0.0224 C.ar 1 UNK1 -0.0172 21 N1 4.2586 -0.7873 1.7300 N.pl3 1 UNK1 0.0564 22 O3 4.6816 0.1079 0.9832 O.2 1 UNK1 -0.1261 23 O4 4.7365 -1.0817 2.8350 O.2 1 UNK1 -0.1261 24 H -3.6255 -1.4555 -1.3467 H 1 UNK1 0.0624 25 H1 -1.2499 -1.8847 -1.3938 H 1 UNK1 0.0655 26 H2 -4.2308 -5.0689 0.7031 H 1 UNK1 0.0647 27 H3 1.8239 -4.6529 1.3211 H 1 UNK1 0.0655 28 H4 3.6824 -3.3655 2.2202 H 1 UNK1 0.0641 29 H5 2.2276 0.0728 0.2615 H 1 UNK1 0.0641 30 H6 0.3736 -1.2226 -0.6240 H 1 UNK1 0.0655 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 15 16 ar 8 16 17 ar 9 15 20 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 3 14 1 14 14 15 1 15 18 21 1 16 21 23 2 17 21 22 2 18 4 11 1 19 11 13 2 20 11 12 2 21 6 7 1 22 7 10 1 23 7 9 1 24 7 8 1 25 1 24 1 26 2 25 1 27 5 26 1 28 16 27 1 29 17 28 1 30 19 29 1 31 20 30 1 @MOLECULE FDBD02545 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3702 3.7305 -0.1060 C.ar 1 UNK1 -0.0466 2 C1 2.0159 3.3920 -0.0734 C.ar 1 UNK1 -0.0173 3 C2 1.1352 4.1115 0.7381 C.ar 1 UNK1 0.1467 4 C3 1.6196 5.1256 1.5729 C.ar 1 UNK1 0.0837 5 C4 2.9721 5.4725 1.5270 C.ar 1 UNK1 -0.0282 6 C5 3.8598 4.7841 0.6816 C.ar 1 UNK1 0.0564 7 C6 5.3113 5.1966 0.6227 C.3 1 UNK1 0.4175 8 F 5.4750 6.4219 0.0541 F 1 UNK1 -0.1659 9 F1 5.8819 5.2738 1.8558 F 1 UNK1 -0.1659 10 F2 6.0890 4.3419 -0.0973 F 1 UNK1 -0.1659 11 Cl 0.5966 5.9759 2.6726 Cl 1 UNK1 -0.0797 12 O -0.1861 3.7343 0.7010 O.3 1 UNK1 -0.4545 13 C7 -1.0970 4.6092 0.1427 C.ar 1 UNK1 0.1294 14 C8 -2.4377 4.3248 0.4190 C.ar 1 UNK1 -0.0171 15 C9 -3.4471 5.1572 -0.0635 C.ar 1 UNK1 -0.0272 16 C10 -3.0997 6.2827 -0.8235 C.ar 1 UNK1 0.1403 17 C11 -1.7689 6.5815 -1.1270 C.ar 1 UNK1 0.0926 18 C12 -0.7680 5.7185 -0.6485 C.ar 1 UNK1 -0.0031 19 C13 -1.3083 7.7759 -1.8730 C.2 1 UNK1 0.3419 20 O1 -0.2204 8.2935 -1.6820 O.2 1 UNK1 -0.2449 21 O2 -2.2112 8.1327 -2.8090 O.3 1 UNK1 -0.4552 22 C14 -1.9451 9.3743 -3.4728 C.3 1 UNK1 0.1319 23 C15 -2.6461 10.5327 -2.7884 C.2 1 UNK1 0.0790 24 O3 -3.1757 11.4801 -3.3485 O.co2 1 UNK1 -0.5463 25 O4 -2.6221 10.4581 -1.4431 O.co2 1 UNK1 -0.5463 26 N -4.1813 7.1472 -1.2340 N.pl3 1 UNK1 0.0572 27 O5 -4.3536 8.1798 -0.5762 O.2 1 UNK1 -0.1261 28 O6 -4.8892 6.7503 -2.1675 O.2 1 UNK1 -0.1261 29 H 4.0158 3.2022 -0.7136 H 1 UNK1 0.0624 30 H1 1.6655 2.6102 -0.6488 H 1 UNK1 0.0655 31 H2 3.3229 6.2414 2.1193 H 1 UNK1 0.0639 32 H3 -2.6814 3.4953 0.9825 H 1 UNK1 0.0655 33 H4 -4.4375 4.9472 0.1364 H 1 UNK1 0.0642 34 H5 0.2200 5.9036 -0.8823 H 1 UNK1 0.0663 35 H6 -2.2888 9.3085 -4.4840 H 1 UNK1 0.0761 36 H7 -0.8907 9.5533 -3.4395 H 1 UNK1 0.0761 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 14 15 ar 8 15 16 ar 9 13 14 ar 10 13 18 ar 11 17 18 ar 12 16 17 ar 13 3 12 1 14 12 13 1 15 16 26 1 16 26 28 2 17 26 27 2 18 17 19 1 19 19 21 1 20 21 22 1 21 22 23 1 22 23 25 ar 23 23 24 ar 24 19 20 2 25 4 11 1 26 6 7 1 27 7 10 1 28 7 9 1 29 7 8 1 30 1 29 1 31 2 30 1 32 5 31 1 33 14 32 1 34 15 33 1 35 18 34 1 36 22 35 1 37 22 36 1 @MOLECULE FDBD02546 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1767 -1.3343 0.5765 C.ar 1 UNK1 -0.0280 2 C1 -0.8123 -1.1639 0.3269 C.ar 1 UNK1 -0.0172 3 C2 -0.2865 0.1153 0.1204 C.ar 1 UNK1 0.1288 4 C3 -1.1197 1.2366 0.2064 C.ar 1 UNK1 -0.0172 5 C4 -2.4860 1.0762 0.4531 C.ar 1 UNK1 -0.0280 6 C5 -3.0116 -0.2105 0.6298 C.ar 1 UNK1 0.1264 7 N -4.4497 -0.3799 0.8724 N.pl3 1 UNK1 0.0564 8 O -5.1574 0.6380 0.8732 O.2 1 UNK1 -0.1261 9 O1 -4.8711 -1.5300 1.0592 O.2 1 UNK1 -0.1261 10 O2 1.0682 0.1722 -0.1358 O.3 1 UNK1 -0.4517 11 C6 1.5124 1.2138 -0.9146 C.ar 1 UNK1 0.1817 12 C7 1.2953 1.2713 -2.2955 C.ar 1 UNK1 0.0874 13 C8 1.7677 2.3614 -3.0311 C.ar 1 UNK1 -0.0213 14 C9 2.4769 3.3760 -2.3875 C.ar 1 UNK1 0.0453 15 C10 2.7328 3.3077 -1.0213 C.ar 1 UNK1 -0.0044 16 C11 2.2556 2.2209 -0.2973 C.ar 1 UNK1 0.1682 17 F 2.4977 2.1663 1.0202 F 1 UNK1 -0.2015 18 Cl 3.0437 4.7239 -3.2928 Cl 1 UNK1 -0.0834 19 Cl1 0.4630 0.0192 -3.1432 Cl 1 UNK1 -0.0796 20 H -2.5657 -2.2793 0.7202 H 1 UNK1 0.0641 21 H1 -0.1896 -1.9863 0.2948 H 1 UNK1 0.0655 22 H2 -0.7248 2.1826 0.0875 H 1 UNK1 0.0655 23 H3 -3.1043 1.9009 0.5048 H 1 UNK1 0.0641 24 H4 1.5927 2.4158 -4.0467 H 1 UNK1 0.0648 25 H5 3.2696 4.0537 -0.5519 H 1 UNK1 0.0662 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 11 16 ar 8 11 12 ar 9 15 16 ar 10 14 15 ar 11 13 14 ar 12 12 13 ar 13 3 10 1 14 10 11 1 15 12 19 1 16 14 18 1 17 16 17 1 18 6 7 1 19 7 9 2 20 7 8 2 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 13 24 1 26 15 25 1 @MOLECULE FDBD02547 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9263 -4.2891 0.0345 C.3 1 UNK1 0.0369 2 O 4.0677 -4.6782 -1.3220 O.3 1 UNK1 -0.3768 3 C1 4.3024 -6.0676 -1.4878 C.3 1 UNK1 0.0930 4 C2 4.5100 -6.4996 -2.9587 C.2 1 UNK1 0.1149 5 N 5.3407 -7.4297 -3.3290 N.2 1 UNK1 -0.0861 6 O1 5.9287 -8.0726 -2.2323 O.2 1 UNK1 -0.3820 7 C3 7.1748 -8.6360 -2.6027 C.3 1 UNK1 0.2138 8 C4 7.1775 -9.8460 -3.5273 C.2 1 UNK1 0.3476 9 O2 7.7275 -10.9085 -3.2538 O.2 1 UNK1 -0.2469 10 O3 6.5928 -9.5617 -4.7216 O.3 1 UNK1 -0.4655 11 C5 6.6237 -10.6216 -5.6752 C.3 1 UNK1 0.0818 12 C6 3.6623 -5.8713 -4.0160 C.ar 1 UNK1 0.0353 13 C7 3.5281 -4.4823 -4.0593 C.ar 1 UNK1 -0.0081 14 C8 2.6458 -3.8611 -4.9504 C.ar 1 UNK1 0.1293 15 C9 1.8864 -4.6251 -5.8345 C.ar 1 UNK1 -0.0171 16 C10 2.0764 -6.0090 -5.8771 C.ar 1 UNK1 -0.0274 17 C11 2.9704 -6.6158 -4.9763 C.ar 1 UNK1 0.1354 18 N1 3.1044 -8.0552 -5.0514 N.pl3 1 UNK1 0.0571 19 O4 2.5877 -8.7092 -4.1339 O.2 1 UNK1 -0.1261 20 O5 3.6177 -8.5238 -6.0815 O.2 1 UNK1 -0.1261 21 O6 2.5600 -2.5029 -4.7880 O.3 1 UNK1 -0.4545 22 C12 2.2881 -1.6662 -5.8402 C.ar 1 UNK1 0.1467 23 C13 1.4033 -0.6290 -5.5153 C.ar 1 UNK1 -0.0173 24 C14 1.1375 0.3945 -6.4249 C.ar 1 UNK1 -0.0466 25 C15 1.7585 0.4013 -7.6799 C.ar 1 UNK1 0.0564 26 C16 2.6356 -0.6461 -8.0079 C.ar 1 UNK1 -0.0282 27 C17 2.9247 -1.6612 -7.0866 C.ar 1 UNK1 0.0837 28 Cl 4.1427 -2.7984 -7.5408 Cl 1 UNK1 -0.0797 29 C18 1.4909 1.5184 -8.6590 C.3 1 UNK1 0.4175 30 F 2.5054 1.7044 -9.5471 F 1 UNK1 -0.1659 31 F1 0.3738 1.2952 -9.4019 F 1 UNK1 -0.1659 32 F2 1.3048 2.7215 -8.0492 F 1 UNK1 -0.1659 33 H 3.7524 -3.2346 0.0868 H 1 UNK1 0.0524 34 H1 4.8209 -4.5301 0.5698 H 1 UNK1 0.0524 35 H2 3.0989 -4.8091 0.4703 H 1 UNK1 0.0524 36 H3 3.4609 -6.6000 -1.0963 H 1 UNK1 0.0626 37 H4 5.2103 -6.2924 -0.9681 H 1 UNK1 0.0626 38 H5 7.6711 -8.9265 -1.7004 H 1 UNK1 0.0843 39 H6 7.6508 -7.8673 -3.1749 H 1 UNK1 0.0843 40 H7 6.1426 -10.3044 -6.5768 H 1 UNK1 0.0661 41 H8 6.1118 -11.4734 -5.2785 H 1 UNK1 0.0661 42 H9 7.6398 -10.8823 -5.8859 H 1 UNK1 0.0661 43 H10 4.0921 -3.9008 -3.4200 H 1 UNK1 0.0661 44 H11 1.1919 -4.1743 -6.4505 H 1 UNK1 0.0655 45 H12 1.5639 -6.5824 -6.5653 H 1 UNK1 0.0642 46 H13 0.9428 -0.6224 -4.5918 H 1 UNK1 0.0655 47 H14 0.4808 1.1494 -6.1720 H 1 UNK1 0.0624 48 H15 3.0737 -0.6681 -8.9420 H 1 UNK1 0.0639 @BOND 1 12 13 ar 2 13 14 ar 3 12 17 ar 4 16 17 ar 5 15 16 ar 6 14 15 ar 7 22 23 ar 8 23 24 ar 9 22 27 ar 10 26 27 ar 11 25 26 ar 12 24 25 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 4 12 1 17 14 21 1 18 21 22 1 19 25 29 1 20 29 32 1 21 29 31 1 22 29 30 1 23 27 28 1 24 17 18 1 25 18 20 2 26 18 19 2 27 4 5 2 28 5 6 1 29 6 7 1 30 7 8 1 31 8 10 1 32 10 11 1 33 8 9 2 34 1 33 1 35 1 34 1 36 1 35 1 37 3 36 1 38 3 37 1 39 7 38 1 40 7 39 1 41 11 40 1 42 11 41 1 43 11 42 1 44 13 43 1 45 15 44 1 46 16 45 1 47 23 46 1 48 24 47 1 49 26 48 1 @MOLECULE FDBD02548 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5593 2.0823 2.4334 C.ar 1 UNK1 -0.0466 2 C1 2.2360 2.0968 1.9845 C.ar 1 UNK1 -0.0173 3 C2 1.9421 2.4856 0.6739 C.ar 1 UNK1 0.1467 4 C3 2.9813 2.8017 -0.2082 C.ar 1 UNK1 0.0837 5 C4 4.3034 2.8032 0.2480 C.ar 1 UNK1 -0.0282 6 C5 4.6048 2.4476 1.5742 C.ar 1 UNK1 0.0564 7 C6 6.0408 2.4595 2.0436 C.3 1 UNK1 0.4175 8 F 6.8389 1.6557 1.2896 F 1 UNK1 -0.1659 9 F1 6.5911 3.7021 1.9811 F 1 UNK1 -0.1659 10 F2 6.1957 2.0435 3.3304 F 1 UNK1 -0.1659 11 Cl 2.7048 3.1800 -1.8705 Cl 1 UNK1 -0.0797 12 O 0.6149 2.4456 0.3157 O.3 1 UNK1 -0.4544 13 C7 -0.0078 3.6160 -0.0683 C.ar 1 UNK1 0.1321 14 C8 -1.2013 3.4412 -0.7761 C.ar 1 UNK1 -0.0169 15 C9 -1.9169 4.5484 -1.2272 C.ar 1 UNK1 -0.0244 16 C10 -1.4160 5.8303 -0.9679 C.ar 1 UNK1 0.1678 17 C11 -0.2127 6.0321 -0.2796 C.ar 1 UNK1 0.1546 18 C12 0.4629 4.9088 0.2114 C.ar 1 UNK1 0.0247 19 O1 0.2255 7.3140 -0.1090 O.3 1 UNK1 -0.4841 20 C13 1.6303 7.5306 -0.0212 C.3 1 UNK1 0.1255 21 C14 1.9865 8.8519 -0.6709 C.3 1 UNK1 0.0099 22 C15 3.2912 9.2036 0.0078 C.3 1 UNK1 0.0512 23 O2 3.2525 8.6264 1.3212 O.3 1 UNK1 -0.3760 24 C16 2.0951 7.7837 1.4047 C.3 1 UNK1 0.0846 25 N -2.1759 6.9636 -1.4608 N.pl3 1 UNK1 0.0600 26 O3 -2.5724 7.7956 -0.6310 O.2 1 UNK1 -0.1260 27 O4 -2.4261 6.9859 -2.6738 O.2 1 UNK1 -0.1260 28 H 3.7682 1.8007 3.4040 H 1 UNK1 0.0624 29 H1 1.4734 1.8197 2.6222 H 1 UNK1 0.0655 30 H2 5.0655 3.0681 -0.3955 H 1 UNK1 0.0639 31 H3 -1.5530 2.4895 -0.9648 H 1 UNK1 0.0655 32 H4 -2.8017 4.4258 -1.7440 H 1 UNK1 0.0643 33 H5 1.3132 5.0318 0.7832 H 1 UNK1 0.0692 34 H6 2.0685 6.6590 -0.4607 H 1 UNK1 0.0757 35 H7 1.2381 9.5922 -0.4791 H 1 UNK1 0.0324 36 H8 2.0589 8.7992 -1.7371 H 1 UNK1 0.0324 37 H9 4.1133 8.8008 -0.5461 H 1 UNK1 0.0561 38 H10 3.4186 10.2646 0.0616 H 1 UNK1 0.0561 39 H11 2.3469 6.8585 1.8795 H 1 UNK1 0.0597 40 H12 1.3236 8.2481 1.9827 H 1 UNK1 0.0597 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 14 15 ar 8 15 16 ar 9 13 14 ar 10 13 18 ar 11 17 18 ar 12 16 17 ar 13 20 24 1 14 20 21 1 15 23 24 1 16 22 23 1 17 21 22 1 18 3 12 1 19 12 13 1 20 16 25 1 21 25 27 2 22 25 26 2 23 17 19 1 24 19 20 1 25 4 11 1 26 6 7 1 27 7 10 1 28 7 9 1 29 7 8 1 30 1 28 1 31 2 29 1 32 5 30 1 33 14 31 1 34 15 32 1 35 18 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 24 40 1 @MOLECULE FDBD02549 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.4050 -1.1193 -8.2992 C.3 1 UNK1 -0.0306 2 C1 9.5164 -0.9572 -7.2759 C.3 1 UNK1 0.0898 3 O 8.9729 -0.7305 -5.9657 O.3 1 UNK1 -0.4624 4 C2 8.5933 0.5493 -5.6835 C.2 1 UNK1 0.3481 5 O1 8.6996 1.4934 -6.4576 O.2 1 UNK1 -0.2467 6 C3 8.0156 0.6672 -4.2703 C.3 1 UNK1 0.1964 7 C4 7.1556 -0.5450 -3.9204 C.3 1 UNK1 -0.0170 8 O2 9.0666 0.7451 -3.2951 O.3 1 UNK1 -0.4466 9 C5 9.3476 1.9649 -2.7701 C.2 1 UNK1 0.3423 10 O3 8.7381 3.0012 -2.9437 O.2 1 UNK1 -0.2449 11 C6 10.4207 1.7799 -1.7621 C.ar 1 UNK1 0.0926 12 C7 10.3095 2.4507 -0.5312 C.ar 1 UNK1 -0.0031 13 C8 11.1508 2.1215 0.5460 C.ar 1 UNK1 0.1294 14 C9 12.0241 1.0410 0.4063 C.ar 1 UNK1 -0.0171 15 C10 12.2397 0.4649 -0.8490 C.ar 1 UNK1 -0.0272 16 C11 11.4694 0.8796 -1.9399 C.ar 1 UNK1 0.1403 17 N 11.8541 0.4296 -3.2752 N.pl3 1 UNK1 0.0572 18 O4 12.3715 -0.6872 -3.3686 O.2 1 UNK1 -0.1261 19 O5 11.6930 1.2192 -4.2128 O.2 1 UNK1 -0.1261 20 O6 11.0418 2.9501 1.6456 O.3 1 UNK1 -0.4545 21 C12 11.6480 2.6536 2.8458 C.ar 1 UNK1 0.1467 22 C13 10.7828 2.6377 3.9485 C.ar 1 UNK1 -0.0173 23 C14 11.2596 2.3586 5.2343 C.ar 1 UNK1 -0.0466 24 C15 12.6144 2.0703 5.4405 C.ar 1 UNK1 0.0564 25 C16 13.4905 2.1537 4.3469 C.ar 1 UNK1 -0.0282 26 C17 13.0227 2.5115 3.0737 C.ar 1 UNK1 0.0837 27 Cl 14.2203 2.8487 1.8721 Cl 1 UNK1 -0.0797 28 C18 13.1305 1.6683 6.8024 C.3 1 UNK1 0.4175 29 F 13.2518 0.3179 6.9239 F 1 UNK1 -0.1659 30 F1 14.3618 2.1811 7.0741 F 1 UNK1 -0.1659 31 F2 12.3249 2.0666 7.8248 F 1 UNK1 -0.1659 32 H 8.8319 -1.2868 -9.2659 H 1 UNK1 0.0262 33 H1 7.8086 -0.2312 -8.3217 H 1 UNK1 0.0262 34 H2 7.7918 -1.9540 -8.0306 H 1 UNK1 0.0262 35 H3 10.1281 -0.1236 -7.5512 H 1 UNK1 0.0694 36 H4 10.0983 -1.8549 -7.2557 H 1 UNK1 0.0694 37 H5 7.4209 1.5566 -4.2544 H 1 UNK1 0.0850 38 H6 7.7595 -1.4281 -3.9391 H 1 UNK1 0.0271 39 H7 6.3642 -0.6389 -4.6344 H 1 UNK1 0.0271 40 H8 6.7405 -0.4175 -2.9425 H 1 UNK1 0.0271 41 H9 9.6020 3.1934 -0.4173 H 1 UNK1 0.0663 42 H10 12.5129 0.6657 1.2341 H 1 UNK1 0.0655 43 H11 12.9626 -0.2617 -0.9698 H 1 UNK1 0.0642 44 H12 9.7793 2.8347 3.8101 H 1 UNK1 0.0655 45 H13 10.6089 2.3653 6.0353 H 1 UNK1 0.0624 46 H14 14.4930 1.9489 4.4815 H 1 UNK1 0.0639 @BOND 1 11 12 ar 2 12 13 ar 3 11 16 ar 4 15 16 ar 5 14 15 ar 6 13 14 ar 7 21 22 ar 8 22 23 ar 9 21 26 ar 10 25 26 ar 11 24 25 ar 12 23 24 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 4 6 1 17 6 8 1 18 8 9 1 19 9 11 1 20 13 20 1 21 20 21 1 22 24 28 1 23 28 31 1 24 28 30 1 25 28 29 1 26 26 27 1 27 16 17 1 28 17 19 2 29 17 18 2 30 9 10 2 31 6 7 1 32 4 5 2 33 1 32 1 34 1 33 1 35 1 34 1 36 2 35 1 37 2 36 1 38 6 37 1 39 7 38 1 40 7 39 1 41 7 40 1 42 12 41 1 43 14 42 1 44 15 43 1 45 22 44 1 46 23 45 1 47 25 46 1 @MOLECULE FDBD02550 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1617 -0.7603 0.1603 C.ar 1 UNK1 -0.0398 2 C1 0.6164 0.5408 0.3783 C.ar 1 UNK1 -0.0165 3 C2 0.7747 1.4132 -0.7028 C.ar 1 UNK1 0.1467 4 C3 0.5276 0.9677 -2.0085 C.ar 1 UNK1 0.0845 5 C4 0.0678 -0.3329 -2.2239 C.ar 1 UNK1 -0.0215 6 C5 -0.1170 -1.1876 -1.1381 C.ar 1 UNK1 0.0426 7 Cl -0.6831 -2.7904 -1.4025 Cl 1 UNK1 -0.0835 8 Cl1 0.7963 1.9730 -3.3860 Cl 1 UNK1 -0.0797 9 O 1.2522 2.6709 -0.4195 O.3 1 UNK1 -0.4546 10 C6 0.3928 3.7359 -0.5910 C.ar 1 UNK1 0.1286 11 C7 -1.0005 3.6566 -0.4884 C.ar 1 UNK1 -0.0172 12 C8 -1.7830 4.7989 -0.6855 C.ar 1 UNK1 -0.0280 13 C9 -1.1630 6.0232 -0.9707 C.ar 1 UNK1 0.1264 14 C10 0.2326 6.1129 -1.0488 C.ar 1 UNK1 -0.0280 15 C11 1.0050 4.9659 -0.8526 C.ar 1 UNK1 -0.0172 16 N -1.9834 7.2218 -1.1869 N.pl3 1 UNK1 0.0564 17 O1 -1.3966 8.2884 -1.4178 O.2 1 UNK1 -0.1261 18 O2 -3.2149 7.0960 -1.1244 O.2 1 UNK1 -0.1261 19 H 0.0321 -1.4040 0.9565 H 1 UNK1 0.0633 20 H1 0.8354 0.8585 1.3355 H 1 UNK1 0.0655 21 H2 -0.1342 -0.6598 -3.1817 H 1 UNK1 0.0648 22 H3 -1.4509 2.7548 -0.2672 H 1 UNK1 0.0655 23 H4 -2.8114 4.7407 -0.6213 H 1 UNK1 0.0641 24 H5 0.6859 7.0180 -1.2494 H 1 UNK1 0.0641 25 H6 2.0341 5.0264 -0.9010 H 1 UNK1 0.0655 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 10 11 ar 8 11 12 ar 9 10 15 ar 10 14 15 ar 11 13 14 ar 12 12 13 ar 13 3 9 1 14 9 10 1 15 13 16 1 16 16 18 2 17 16 17 2 18 4 8 1 19 6 7 1 20 1 19 1 21 2 20 1 22 5 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBD02551 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4348 -2.2281 0.3155 C.ar 1 UNK1 -0.0466 2 C1 -0.6284 -1.0848 0.2983 C.ar 1 UNK1 -0.0173 3 C2 0.6138 -1.1104 -0.3452 C.ar 1 UNK1 0.1467 4 C3 1.0579 -2.2997 -0.9358 C.ar 1 UNK1 0.0837 5 C4 0.2552 -3.4434 -0.9122 C.ar 1 UNK1 -0.0282 6 C5 -1.0021 -3.4190 -0.2880 C.ar 1 UNK1 0.0564 7 C6 -1.8445 -4.6717 -0.2529 C.3 1 UNK1 0.4175 8 F -2.0769 -5.1755 -1.4958 F 1 UNK1 -0.1659 9 F1 -1.2522 -5.6725 0.4540 F 1 UNK1 -0.1659 10 F2 -3.0696 -4.4871 0.3116 F 1 UNK1 -0.1659 11 Cl 2.6018 -2.4008 -1.7033 Cl 1 UNK1 -0.0797 12 O 1.4787 -0.0394 -0.3253 O.3 1 UNK1 -0.4546 13 C7 0.9979 1.2339 -0.5172 C.ar 1 UNK1 0.1286 14 C8 0.0026 1.5652 -1.4413 C.ar 1 UNK1 -0.0172 15 C9 -0.3790 2.9016 -1.6075 C.ar 1 UNK1 -0.0280 16 C10 0.2602 3.9037 -0.8623 C.ar 1 UNK1 0.1264 17 C11 1.2763 3.5775 0.0447 C.ar 1 UNK1 -0.0280 18 C12 1.6433 2.2401 0.2085 C.ar 1 UNK1 -0.0172 19 N -0.1264 5.3092 -1.0429 N.pl3 1 UNK1 0.0564 20 O1 0.4924 6.1644 -0.3944 O.2 1 UNK1 -0.1261 21 O2 -1.0507 5.5557 -1.8304 O.2 1 UNK1 -0.1261 22 H -2.3574 -2.1953 0.7768 H 1 UNK1 0.0624 23 H1 -0.9506 -0.2206 0.7613 H 1 UNK1 0.0655 24 H2 0.5892 -4.3126 -1.3570 H 1 UNK1 0.0639 25 H3 -0.4503 0.8253 -2.0003 H 1 UNK1 0.0655 26 H4 -1.1266 3.1484 -2.2747 H 1 UNK1 0.0641 27 H5 1.7490 4.3179 0.5864 H 1 UNK1 0.0641 28 H6 2.3960 1.9926 0.8697 H 1 UNK1 0.0655 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 13 14 ar 8 14 15 ar 9 13 18 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 3 12 1 14 12 13 1 15 16 19 1 16 19 21 2 17 19 20 2 18 4 11 1 19 6 7 1 20 7 10 1 21 7 9 1 22 7 8 1 23 1 22 1 24 2 23 1 25 5 24 1 26 14 25 1 27 15 26 1 28 17 27 1 29 18 28 1 @MOLECULE FDBD02552 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.3757 0.3751 3.0374 C.3 1 UNK1 -0.0307 2 C1 13.5556 0.5155 1.7673 C.3 1 UNK1 0.0869 3 O 12.3632 -0.2473 1.9469 O.3 1 UNK1 -0.4898 4 C2 11.6979 -0.6450 0.8239 C.ar 1 UNK1 0.1540 5 C3 11.7509 0.0229 -0.4034 C.ar 1 UNK1 0.0247 6 C4 11.0020 -0.4366 -1.4979 C.ar 1 UNK1 0.1321 7 C5 10.1297 -1.5228 -1.3504 C.ar 1 UNK1 -0.0169 8 C6 10.0673 -2.2023 -0.1356 C.ar 1 UNK1 -0.0244 9 C7 10.8606 -1.7612 0.9286 C.ar 1 UNK1 0.1678 10 N 10.8239 -2.5222 2.1620 N.pl3 1 UNK1 0.0600 11 O1 9.7261 -2.6189 2.7271 O.2 1 UNK1 -0.1260 12 O2 11.8700 -3.0820 2.5180 O.2 1 UNK1 -0.1260 13 O3 11.1516 0.2803 -2.6677 O.3 1 UNK1 -0.4544 14 C8 10.9494 -0.3613 -3.8707 C.ar 1 UNK1 0.1467 15 C9 11.5522 -1.5921 -4.1581 C.ar 1 UNK1 -0.0173 16 C10 11.3020 -2.2289 -5.3765 C.ar 1 UNK1 -0.0466 17 C11 10.4847 -1.6243 -6.3437 C.ar 1 UNK1 0.0564 18 C12 9.9312 -0.3622 -6.0710 C.ar 1 UNK1 -0.0282 19 C13 10.1693 0.2684 -4.8461 C.ar 1 UNK1 0.0837 20 Cl 9.4620 1.8180 -4.5689 Cl 1 UNK1 -0.0797 21 C14 10.1644 -2.3336 -7.6379 C.3 1 UNK1 0.4175 22 F 8.9824 -3.0048 -7.5724 F 1 UNK1 -0.1659 23 F1 10.0583 -1.4850 -8.6965 F 1 UNK1 -0.1659 24 F2 11.1016 -3.2563 -7.9897 F 1 UNK1 -0.1659 25 H 15.2819 0.9358 2.9407 H 1 UNK1 0.0262 26 H1 14.6100 -0.6564 3.1984 H 1 UNK1 0.0262 27 H2 13.8131 0.7470 3.8681 H 1 UNK1 0.0262 28 H3 14.1080 0.1404 0.9312 H 1 UNK1 0.0694 29 H4 13.3237 1.5426 1.5772 H 1 UNK1 0.0694 30 H5 12.3454 0.8603 -0.5052 H 1 UNK1 0.0692 31 H6 9.5346 -1.8190 -2.1398 H 1 UNK1 0.0655 32 H7 9.4455 -3.0182 -0.0228 H 1 UNK1 0.0643 33 H8 12.1828 -2.0299 -3.4684 H 1 UNK1 0.0655 34 H9 11.7221 -3.1521 -5.5667 H 1 UNK1 0.0624 35 H10 9.3440 0.1033 -6.7806 H 1 UNK1 0.0639 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 6 13 1 17 13 14 1 18 17 21 1 19 21 24 1 20 21 23 1 21 21 22 1 22 19 20 1 23 9 10 1 24 10 12 2 25 10 11 2 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 5 30 1 32 7 31 1 33 8 32 1 34 15 33 1 35 16 34 1 36 18 35 1 @MOLECULE FDBD02553 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8847 0.1463 -0.0929 C.3 1 UNK1 -0.0407 2 N 2.3288 -0.0489 -0.1174 N.4 1 UNK1 0.2542 3 C1 2.7268 -1.3740 -0.5312 C.3 1 UNK1 0.0394 4 N1 2.3400 -1.6460 -1.8995 N.am 1 UNK1 -0.2839 5 C2 1.9317 -3.0262 -2.1467 C.3 1 UNK1 0.0063 6 C3 2.8609 -0.8556 -2.9259 C.2 1 UNK1 0.1174 7 S 3.3443 -1.4146 -4.4376 S.2 1 UNK1 -0.0276 8 S1 2.8585 0.8783 -2.6433 S.3 1 UNK1 -0.0531 9 C4 3.0516 0.9561 -0.8698 C.3 1 UNK1 0.0232 10 H 0.6651 1.1453 0.2212 H 1 UNK1 0.0778 11 H1 0.4425 -0.5479 0.5908 H 1 UNK1 0.0778 12 H2 0.4863 -0.0152 -1.0727 H 1 UNK1 0.0778 13 H3 2.5968 0.0625 0.8604 H 1 UNK1 0.2057 14 H4 2.2606 -2.0923 0.1103 H 1 UNK1 0.1042 15 H5 3.7930 -1.4376 -0.4669 H 1 UNK1 0.1042 16 H6 1.6638 -3.1399 -3.1763 H 1 UNK1 0.0430 17 H7 1.0900 -3.2649 -1.5307 H 1 UNK1 0.0430 18 H8 2.7422 -3.6850 -1.9142 H 1 UNK1 0.0430 19 H9 4.0926 0.8490 -0.6469 H 1 UNK1 0.0942 20 H10 2.6403 1.8977 -0.5713 H 1 UNK1 0.0942 @BOND 1 2 9 1 2 2 3 1 3 8 9 1 4 6 8 1 5 4 6 1 6 3 4 1 7 1 2 1 8 6 7 2 9 4 5 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBD02554 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0001 -0.0572 0.1300 C.3 1 UNK1 0.0301 2 N 2.4472 0.0211 0.0700 N.2 1 UNK1 -0.2743 3 C1 3.0392 0.9233 -0.6214 C.2 1 UNK1 0.1188 4 S 2.3343 2.1863 -1.5894 S.3 1 UNK1 -0.1172 5 S1 4.7866 0.9074 -0.6092 S.3 1 UNK1 -0.1172 6 H 0.7129 -0.8753 0.7570 H 1 UNK1 0.0473 7 H1 0.6100 -0.2084 -0.8548 H 1 UNK1 0.0473 8 H2 0.6099 0.8544 0.5321 H 1 UNK1 0.0473 9 H3 0.9783 2.1031 -1.5256 H 1 UNK1 0.1090 10 H4 5.2252 -0.1144 0.1739 H 1 UNK1 0.1090 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 3 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 4 9 1 9 5 10 1 @MOLECULE FDBD02555 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0085 -0.0268 0.0100 C.1 1 UNK1 0.1795 2 N -0.1533 -0.0268 0.0100 N.1 1 UNK1 -0.1795 3 C1 2.5512 -0.0268 0.0100 C.1 1 UNK1 0.1795 4 N1 3.7129 -0.0268 0.0100 N.1 1 UNK1 -0.1795 @BOND 1 1 3 1 2 3 4 3 3 1 2 3 @MOLECULE FDBD02556 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0728 -0.0155 -0.0596 C.3 1 UNK1 -0.0084 2 Br 3.0081 -0.0160 -0.0596 Br 1 UNK1 -0.0954 3 H 0.7159 -0.7524 -0.7485 H 1 UNK1 0.0346 4 H1 0.7164 0.9497 -0.3534 H 1 UNK1 0.0346 5 H2 0.7161 -0.2435 0.9231 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD02557 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0911 0.0639 0.0457 C.3 1 UNK1 -0.0120 2 I 3.2032 0.0635 0.0461 I 1 UNK1 -0.0891 3 H 0.7344 -0.7656 -0.5284 H 1 UNK1 0.0337 4 H1 0.7347 0.9759 -0.3858 H 1 UNK1 0.0337 5 H2 0.7342 -0.0183 1.0511 H 1 UNK1 0.0337 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD02558 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6042 -0.2505 -0.3649 C.2 1 UNK1 0.1075 2 C1 0.6045 0.3891 -1.5459 C.2 1 UNK1 0.0850 3 C2 -0.5451 1.2339 -1.9452 C.2 1 UNK1 0.0844 4 O -1.6583 1.1849 -1.4487 O.co2 1 UNK1 -0.5437 5 O1 -0.2805 2.0714 -2.9602 O.co2 1 UNK1 -0.5437 6 Cl 1.8949 0.2114 -2.6918 Cl 1 UNK1 -0.0801 7 C3 -0.4708 -0.0305 0.6480 C.2 1 UNK1 0.2262 8 O2 -0.3721 0.9806 1.3528 O.2 1 UNK1 -0.2865 9 C4 -1.5426 -1.1104 0.8388 C.3 1 UNK1 0.2538 10 Cl1 -3.0780 -0.3525 1.3436 Cl 1 UNK1 -0.0749 11 Cl2 -1.8268 -2.0544 -0.6502 Cl 1 UNK1 -0.0749 12 Cl3 -0.9885 -2.2143 2.1312 Cl 1 UNK1 -0.0749 13 Cl4 1.8835 -1.2876 0.1671 Cl 1 UNK1 -0.0782 @BOND 1 1 13 1 2 1 7 1 3 7 9 1 4 9 12 1 5 9 11 1 6 9 10 1 7 7 8 2 8 1 2 2 9 2 6 1 10 2 3 1 11 3 5 ar 12 3 4 ar @MOLECULE FDBD02559 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8795 -0.0320 -0.0481 C.3 1 UNK1 0.0607 2 C1 0.4552 1.1414 -0.9389 C.3 1 UNK1 0.1702 3 C2 1.2334 2.3869 -0.5127 C.2 1 UNK1 0.0784 4 O 2.0517 2.4477 0.3960 O.co2 1 UNK1 -0.5467 5 O1 0.9654 3.5047 -1.2265 O.co2 1 UNK1 -0.5467 6 Cl 0.8365 0.8210 -2.6620 Cl 1 UNK1 -0.0932 7 Cl1 -1.2921 1.5009 -0.7537 Cl 1 UNK1 -0.0932 8 Cl2 0.0555 -1.5772 -0.4181 Cl 1 UNK1 -0.1220 9 H 1.9329 -0.1779 -0.1661 H 1 UNK1 0.0463 10 H1 0.6039 0.2290 0.9523 H 1 UNK1 0.0463 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 6 1 5 2 3 1 6 3 5 ar 7 3 4 ar 8 1 9 1 9 1 10 1 @MOLECULE FDBD02560 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9712 -0.0393 -0.1407 C.3 1 UNK1 -0.0267 2 C1 2.4833 -0.0831 0.0441 C.3 1 UNK1 0.1543 3 C2 3.0821 -1.4274 -0.3828 C.2 1 UNK1 0.0770 4 O 3.9583 -2.0726 0.1772 O.co2 1 UNK1 -0.5468 5 O1 2.5905 -1.8981 -1.5558 O.co2 1 UNK1 -0.5468 6 Cl 3.2594 1.1929 -0.9442 Cl 1 UNK1 -0.0948 7 Cl1 2.8645 0.2115 1.7701 Cl 1 UNK1 -0.0948 8 H 0.6014 0.9155 0.1699 H 1 UNK1 0.0262 9 H1 0.5173 -0.8071 0.4504 H 1 UNK1 0.0262 10 H2 0.7333 -0.1956 -1.1721 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 2 3 1 5 3 5 ar 6 3 4 ar 7 1 8 1 8 1 9 1 9 1 10 1 @MOLECULE FDBD02561 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9480 -0.1427 0.2158 C.3 1 UNK1 0.3067 2 C1 0.5729 0.5119 -1.0990 C.3 1 UNK1 0.3464 3 C2 1.5472 -0.0118 -2.1351 C.2 1 UNK1 0.1161 4 O 2.7635 0.1246 -2.1094 O.co2 1 UNK1 -0.5438 5 O1 0.9768 -0.6744 -3.1674 O.co2 1 UNK1 -0.5438 6 F -0.7313 0.2535 -1.4093 F 1 UNK1 -0.1928 7 F1 0.6652 1.8717 -0.9783 F 1 UNK1 -0.1928 8 F2 0.0991 0.2427 1.2080 F 1 UNK1 -0.2023 9 F3 0.8462 -1.4967 0.1390 F 1 UNK1 -0.2023 10 H 1.9543 0.1559 0.4233 H 1 UNK1 0.1086 @BOND 1 1 9 1 2 1 8 1 3 1 2 1 4 2 7 1 5 2 6 1 6 2 3 1 7 3 5 ar 8 3 4 ar 9 1 10 1 @MOLECULE FDBD02562 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8130 -0.8843 1.2083 C.2 1 UNK1 0.2342 2 O 1.6024 -0.9287 -0.0179 O.2 1 UNK1 -0.2883 3 C1 0.8796 -1.6151 2.1707 C.3 1 UNK1 0.2526 4 Cl 0.0771 -2.9748 1.2944 Cl 1 UNK1 -0.0752 5 Cl1 1.6857 -2.3458 3.5739 Cl 1 UNK1 -0.0752 6 Cl2 -0.4011 -0.4845 2.6878 Cl 1 UNK1 -0.0752 7 C2 3.0018 -0.0962 1.7528 C.3 1 UNK1 0.2526 8 Cl3 3.4844 1.1570 0.5452 Cl 1 UNK1 -0.0752 9 Cl4 2.6707 0.7802 3.2613 Cl 1 UNK1 -0.0752 10 Cl5 4.3850 -1.2070 1.9445 Cl 1 UNK1 -0.0752 @BOND 1 1 7 1 2 7 10 1 3 7 9 1 4 7 8 1 5 1 3 1 6 3 6 1 7 3 5 1 8 3 4 1 9 1 2 2 @MOLECULE FDBD02563 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0311 -0.0909 0.1085 C.3 1 UNK1 0.0620 2 C1 0.8071 -1.2875 -0.7762 C.2 1 UNK1 0.0563 3 O 1.1075 -1.4038 -1.9531 O.co2 1 UNK1 -0.5486 4 O1 0.1653 -2.2935 -0.1433 O.co2 1 UNK1 -0.5486 5 Cl 2.7266 0.4167 0.0150 Cl 1 UNK1 -0.1192 6 H 0.4017 0.7120 -0.2141 H 1 UNK1 0.0490 7 H1 0.7954 -0.3502 1.1195 H 1 UNK1 0.0490 @BOND 1 1 5 1 2 1 2 1 3 2 4 ar 4 2 3 ar 5 1 6 1 6 1 7 1 @MOLECULE FDBD02564 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9234 0.2968 -0.6178 C.3 1 LIG1 0.1239 2 H 2.5514 1.1614 -0.6727 H 1 LIG1 0.0546 3 H 2.0169 -0.2676 -1.5220 H 1 LIG1 0.0546 4 C 0.4905 0.7248 -0.4378 C.2 1 LIG1 0.3704 5 O 0.2233 1.8120 0.1579 O.co2 1 LIG1 -0.2450 6 O -0.4491 0.0037 -0.8931 O.co2 1 LIG1 -0.2450 7 CL 2.4151 -0.7104 0.7653 Cl 1 LIG1 -0.1134 @BOND 1 1 7 1 2 1 4 1 3 4 6 ar 4 4 5 ar 5 1 3 1 6 1 2 1 @MOLECULE FDBD02565 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0207 -0.1938 -0.1550 C.2 1 UNK1 0.0922 2 O 0.5611 0.2210 -1.2112 O.co2 1 UNK1 -0.5455 3 C1 0.2586 -0.8444 1.0098 C.3 1 UNK1 0.2297 4 Cl -1.4757 -0.9746 0.6139 Cl 1 UNK1 -0.0770 5 Cl1 0.9200 -2.4763 1.2967 Cl 1 UNK1 -0.0770 6 Cl2 0.4567 0.1692 2.4643 Cl 1 UNK1 -0.0770 7 O1 2.3601 -0.0735 0.0435 O.co2 1 UNK1 -0.5455 @BOND 1 1 7 ar 2 1 3 1 3 3 6 1 4 3 5 1 5 3 4 1 6 1 2 ar @MOLECULE FDBD02566 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6347 1.1485 0.5395 C.3 1 UNK1 -0.0581 2 C1 2.8062 -0.3512 0.2629 C.3 1 UNK1 0.0060 3 C2 1.6472 -1.1125 0.9234 C.3 1 UNK1 -0.0581 4 C3 2.9647 -0.6623 -1.2430 C.3 1 UNK1 0.2010 5 C4 4.1877 -0.0013 -1.8832 C.3 1 UNK1 -0.0116 6 C5 3.0317 -2.1776 -1.5333 C.2 1 UNK1 0.3882 7 O 3.8404 -2.9540 -1.0452 O.2 1 UNK1 -0.2387 8 N 2.0570 -2.5096 -2.4608 N.am 1 UNK1 0.0297 9 C6 1.3799 -1.4190 -2.7307 C.2 1 UNK1 0.3144 10 C7 0.2699 -1.4359 -3.7268 C.ar 1 UNK1 0.0726 11 C8 -0.3975 -2.6741 -3.8543 C.ar 1 UNK1 -0.0435 12 C9 -1.4875 -2.8406 -4.7170 C.ar 1 UNK1 -0.0496 13 C10 -2.1615 -4.1735 -4.8565 C.3 1 UNK1 -0.0397 14 C11 -1.9080 -1.7566 -5.4841 C.ar 1 UNK1 -0.0582 15 C12 -1.2526 -0.5276 -5.3807 C.ar 1 UNK1 -0.0518 16 C13 -0.1586 -0.3472 -4.5080 C.ar 1 UNK1 0.0120 17 C14 0.5305 0.9738 -4.5185 C.2 1 UNK1 0.0725 18 O1 1.5968 1.2597 -4.0058 O.co2 1 UNK1 -0.5446 19 O2 -0.1621 1.9173 -5.1859 O.co2 1 UNK1 -0.5446 20 N1 1.7536 -0.3151 -1.9974 N.pl3 1 UNK1 -0.2186 21 H 3.4375 1.6894 0.0835 H 1 UNK1 0.0234 22 H1 2.6439 1.3197 1.5957 H 1 UNK1 0.0234 23 H2 1.7032 1.4821 0.1322 H 1 UNK1 0.0234 24 H3 3.7231 -0.6878 0.6997 H 1 UNK1 0.0343 25 H4 0.7199 -0.7889 0.4987 H 1 UNK1 0.0234 26 H5 1.6454 -0.9166 1.9753 H 1 UNK1 0.0234 27 H6 1.7689 -2.1623 0.7563 H 1 UNK1 0.0234 28 H7 4.2313 -0.2606 -2.9204 H 1 UNK1 0.0277 29 H8 5.0753 -0.3426 -1.3927 H 1 UNK1 0.0277 30 H9 4.1116 1.0614 -1.7841 H 1 UNK1 0.0277 31 H10 -0.0725 -3.4788 -3.2958 H 1 UNK1 0.0629 32 H11 -1.7041 -4.8758 -4.1914 H 1 UNK1 0.0278 33 H12 -2.0622 -4.5197 -5.8641 H 1 UNK1 0.0278 34 H13 -3.1990 -4.0757 -4.6136 H 1 UNK1 0.0278 35 H14 -2.7057 -1.8619 -6.1303 H 1 UNK1 0.0620 36 H15 -1.5757 0.2663 -5.9554 H 1 UNK1 0.0624 37 H16 1.2906 0.5536 -1.9816 H 1 UNK1 0.2923 @BOND 1 10 11 ar 2 11 12 ar 3 10 16 ar 4 15 16 ar 5 14 15 ar 6 12 14 ar 7 4 20 1 8 4 6 1 9 9 20 1 10 8 9 2 11 6 8 1 12 1 2 1 13 2 4 1 14 9 10 1 15 12 13 1 16 16 17 1 17 17 19 ar 18 17 18 ar 19 6 7 2 20 4 5 1 21 2 3 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 11 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 20 37 1 @MOLECULE FDBD02567 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2119 -0.5793 0.1405 C.3 1 UNK1 -0.0581 2 C1 2.7242 -0.3207 0.1776 C.3 1 UNK1 0.0060 3 C2 3.2504 -0.2749 -1.2660 C.3 1 UNK1 -0.0581 4 C3 3.0905 0.9373 1.0028 C.3 1 UNK1 0.2011 5 C4 2.6973 0.8512 2.4760 C.3 1 UNK1 -0.0116 6 C5 4.6046 1.2756 0.9080 C.2 1 UNK1 0.3883 7 O 5.5103 0.5299 1.2538 O.2 1 UNK1 -0.2387 8 N 4.7645 2.5548 0.3949 N.am 1 UNK1 0.0313 9 C6 3.5672 3.0147 0.1352 C.2 1 UNK1 0.3327 10 C7 3.2940 4.3916 -0.3548 C.ar 1 UNK1 0.1609 11 C8 4.1595 5.0974 -1.1748 C.ar 1 UNK1 0.0308 12 C9 3.8303 6.4183 -1.4968 C.ar 1 UNK1 -0.0438 13 C10 2.6452 6.9818 -1.0094 C.ar 1 UNK1 -0.0032 14 C11 1.8342 6.1814 -0.2092 C.ar 1 UNK1 0.0339 15 N1 2.1176 4.9004 0.1226 N.ar 1 UNK1 -0.2467 16 C12 2.2431 8.3882 -1.3466 C.3 1 UNK1 0.0737 17 O1 2.1214 9.1268 -0.1354 O.3 1 UNK1 -0.3783 18 C13 1.7959 10.4884 -0.3826 C.3 1 UNK1 0.0369 19 C14 5.3735 4.5244 -1.7667 C.2 1 UNK1 0.0740 20 O2 6.4338 5.1041 -1.8928 O.co2 1 UNK1 -0.5446 21 O3 5.1329 3.3306 -2.3344 O.co2 1 UNK1 -0.5446 22 N2 2.5316 2.1427 0.3983 N.pl3 1 UNK1 -0.2173 23 H 0.8313 -0.6138 1.1399 H 1 UNK1 0.0234 24 H1 1.0216 -1.5131 -0.3460 H 1 UNK1 0.0234 25 H2 0.7284 0.2087 -0.3983 H 1 UNK1 0.0234 26 H3 3.2092 -1.1245 0.6910 H 1 UNK1 0.0343 27 H4 2.7744 0.5249 -1.7939 H 1 UNK1 0.0234 28 H5 3.0347 -1.2025 -1.7539 H 1 UNK1 0.0234 29 H6 4.3084 -0.1153 -1.2551 H 1 UNK1 0.0234 30 H7 2.9826 1.7539 2.9746 H 1 UNK1 0.0277 31 H8 3.1953 0.0201 2.9301 H 1 UNK1 0.0277 32 H9 1.6384 0.7193 2.5554 H 1 UNK1 0.0277 33 H10 4.4606 6.9769 -2.0932 H 1 UNK1 0.0629 34 H11 0.9600 6.5918 0.1546 H 1 UNK1 0.0833 35 H12 1.3049 8.3817 -1.8610 H 1 UNK1 0.0610 36 H13 2.9804 8.8386 -1.9778 H 1 UNK1 0.0610 37 H14 1.7130 11.0099 0.5480 H 1 UNK1 0.0524 38 H15 0.8644 10.5430 -0.9062 H 1 UNK1 0.0524 39 H16 2.5653 10.9371 -0.9756 H 1 UNK1 0.0524 40 H17 1.5789 2.3053 0.2106 H 1 UNK1 0.2924 @BOND 1 10 15 ar 2 10 11 ar 3 14 15 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 4 22 1 8 4 6 1 9 9 22 1 10 8 9 2 11 6 8 1 12 1 2 1 13 2 4 1 14 9 10 1 15 11 19 1 16 19 21 ar 17 19 20 ar 18 13 16 1 19 16 17 1 20 17 18 1 21 6 7 2 22 4 5 1 23 2 3 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 5 30 1 32 5 31 1 33 5 32 1 34 12 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 22 40 1 @MOLECULE FDBD02568 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6489 0.8457 -0.1510 C.3 1 UNK1 -0.0581 2 C1 2.7218 -0.1359 0.3395 C.3 1 UNK1 0.0060 3 C2 2.2630 -0.7475 1.6713 C.3 1 UNK1 -0.0581 4 C3 3.1097 -1.1884 -0.7265 C.3 1 UNK1 0.2011 5 C4 3.6728 -0.5851 -2.0129 C.3 1 UNK1 -0.0116 6 C5 4.1307 -2.2226 -0.1773 C.2 1 UNK1 0.3883 7 O 5.2694 -1.9593 0.1843 O.2 1 UNK1 -0.2387 8 N 3.5458 -3.4812 -0.1392 N.am 1 UNK1 0.0313 9 C6 2.3414 -3.3593 -0.6371 C.2 1 UNK1 0.3327 10 C7 1.3438 -4.4637 -0.6957 C.ar 1 UNK1 0.1609 11 C8 1.6812 -5.8077 -0.7032 C.ar 1 UNK1 0.0307 12 C9 0.6464 -6.7482 -0.6587 C.ar 1 UNK1 -0.0463 13 C10 -0.6846 -6.3200 -0.6350 C.ar 1 UNK1 -0.0317 14 C11 -1.8063 -7.3102 -0.6201 C.3 1 UNK1 -0.0383 15 C12 -0.9218 -4.9497 -0.6618 C.ar 1 UNK1 0.0315 16 N1 0.0519 -4.0113 -0.6876 N.ar 1 UNK1 -0.2468 17 C13 3.0566 -6.3009 -0.7947 C.2 1 UNK1 0.0740 18 O1 3.5316 -7.1957 -0.1231 O.co2 1 UNK1 -0.5446 19 O2 3.6933 -5.7699 -1.8520 O.co2 1 UNK1 -0.5446 20 N2 2.0143 -2.0891 -1.0645 N.pl3 1 UNK1 -0.2173 21 H 1.9588 1.2781 -1.0794 H 1 UNK1 0.0234 22 H1 1.5145 1.6195 0.5756 H 1 UNK1 0.0234 23 H2 0.7254 0.3238 -0.2912 H 1 UNK1 0.0234 24 H3 3.6324 0.3989 0.5116 H 1 UNK1 0.0343 25 H4 1.3518 -1.2878 1.5205 H 1 UNK1 0.0234 26 H5 2.1010 0.0329 2.3851 H 1 UNK1 0.0234 27 H6 3.0165 -1.4138 2.0362 H 1 UNK1 0.0234 28 H7 3.9166 -1.3700 -2.6980 H 1 UNK1 0.0277 29 H8 4.5543 -0.0224 -1.7869 H 1 UNK1 0.0277 30 H9 2.9417 0.0594 -2.4544 H 1 UNK1 0.0277 31 H10 0.8651 -7.7567 -0.6434 H 1 UNK1 0.0628 32 H11 -2.7411 -6.7899 -0.6026 H 1 UNK1 0.0278 33 H12 -1.7254 -7.9277 0.2500 H 1 UNK1 0.0278 34 H13 -1.7544 -7.9211 -1.4970 H 1 UNK1 0.0278 35 H14 -1.9026 -4.6288 -0.6620 H 1 UNK1 0.0832 36 H15 1.1805 -1.8336 -1.5214 H 1 UNK1 0.2924 @BOND 1 10 16 ar 2 10 11 ar 3 15 16 ar 4 13 15 ar 5 12 13 ar 6 11 12 ar 7 4 20 1 8 4 6 1 9 9 20 1 10 8 9 2 11 6 8 1 12 1 2 1 13 2 4 1 14 9 10 1 15 11 17 1 16 17 19 ar 17 17 18 ar 18 13 14 1 19 6 7 2 20 4 5 1 21 2 3 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 12 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 20 36 1 @MOLECULE FDBD02569 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2888 -0.4588 0.1550 C.3 1 UNK1 -0.0581 2 C1 2.7865 -0.1237 0.1708 C.3 1 UNK1 0.0060 3 C2 3.4287 -0.6725 -1.1133 C.3 1 UNK1 -0.0581 4 C3 3.0545 1.3834 0.3924 C.3 1 UNK1 0.2011 5 C4 2.5174 1.9222 1.7179 C.3 1 UNK1 -0.0116 6 C5 4.5639 1.7369 0.2888 C.2 1 UNK1 0.3883 7 O 5.4476 1.2441 0.9764 O.2 1 UNK1 -0.2387 8 N 4.7467 2.7218 -0.6730 N.am 1 UNK1 0.0313 9 C6 3.5732 2.9579 -1.2033 C.2 1 UNK1 0.3327 10 C7 3.3098 4.0278 -2.2025 C.ar 1 UNK1 0.1609 11 C8 4.2569 4.4923 -3.1016 C.ar 1 UNK1 0.0305 12 C9 3.9164 5.5828 -3.9083 C.ar 1 UNK1 -0.0492 13 C10 2.6443 6.1423 -3.8072 C.ar 1 UNK1 -0.0429 14 C11 1.7514 5.5918 -2.9014 C.ar 1 UNK1 0.0286 15 N1 2.0473 4.5491 -2.0956 N.ar 1 UNK1 -0.2471 16 C12 5.5749 3.8804 -3.2838 C.2 1 UNK1 0.0740 17 O1 6.6181 4.4867 -3.4373 O.co2 1 UNK1 -0.5446 18 O2 5.4802 2.5510 -3.4512 O.co2 1 UNK1 -0.5446 19 N2 2.5421 2.1813 -0.7167 N.pl3 1 UNK1 -0.2173 20 H 0.8295 -0.0816 1.0448 H 1 UNK1 0.0234 21 H1 1.1613 -1.5202 0.1102 H 1 UNK1 0.0234 22 H2 0.8315 -0.0082 -0.7010 H 1 UNK1 0.0234 23 H3 3.2466 -0.6008 1.0108 H 1 UNK1 0.0343 24 H4 2.9795 -0.2052 -1.9646 H 1 UNK1 0.0234 25 H5 3.2755 -1.7302 -1.1648 H 1 UNK1 0.0234 26 H6 4.4782 -0.4642 -1.1044 H 1 UNK1 0.0234 27 H7 2.7413 2.9656 1.7957 H 1 UNK1 0.0277 28 H8 2.9774 1.3972 2.5289 H 1 UNK1 0.0277 29 H9 1.4575 1.7810 1.7571 H 1 UNK1 0.0277 30 H10 4.6029 5.9706 -4.5742 H 1 UNK1 0.0625 31 H11 2.3734 6.9476 -4.3930 H 1 UNK1 0.0633 32 H12 0.8065 6.0020 -2.8391 H 1 UNK1 0.0830 33 H13 1.6191 2.1677 -1.0589 H 1 UNK1 0.2924 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 4 19 1 8 4 6 1 9 9 19 1 10 8 9 2 11 6 8 1 12 1 2 1 13 2 4 1 14 9 10 1 15 11 16 1 16 16 18 ar 17 16 17 ar 18 6 7 2 19 4 5 1 20 2 3 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 5 27 1 29 5 28 1 30 5 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 19 33 1 @MOLECULE FDBD02570 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7273 -1.5641 0.3164 C.3 1 UNK1 -0.0581 2 C1 2.4600 -0.1614 -0.2499 C.3 1 UNK1 0.0060 3 C2 2.9474 0.8686 0.7804 C.3 1 UNK1 -0.0581 4 C3 3.0711 0.0480 -1.6595 C.3 1 UNK1 0.2011 5 C4 4.5701 -0.2125 -1.7789 C.3 1 UNK1 -0.0116 6 C5 2.3047 -0.7794 -2.7389 C.2 1 UNK1 0.3883 7 O 2.3305 -1.9979 -2.8444 O.2 1 UNK1 -0.2387 8 N 1.5984 0.0738 -3.5759 N.am 1 UNK1 0.0313 9 C6 1.8996 1.2946 -3.2187 C.2 1 UNK1 0.3327 10 C7 1.3195 2.5168 -3.8398 C.ar 1 UNK1 0.1615 11 C8 0.8361 2.5616 -5.1358 C.ar 1 UNK1 0.0310 12 C9 0.2655 3.7547 -5.5809 C.ar 1 UNK1 -0.0414 13 C10 0.2228 4.8665 -4.7298 C.ar 1 UNK1 0.0010 14 C11 -0.3220 6.0918 -5.1502 C.ar 1 UNK1 -0.0525 15 C12 -0.3496 7.1832 -4.2850 C.ar 1 UNK1 -0.0611 16 C13 0.1621 7.0540 -2.9990 C.ar 1 UNK1 -0.0597 17 C14 0.7068 5.8347 -2.5845 C.ar 1 UNK1 -0.0357 18 C15 0.7536 4.7325 -3.4269 C.ar 1 UNK1 0.0720 19 N1 1.2951 3.5843 -2.9842 N.ar 1 UNK1 -0.2387 20 C16 0.9301 1.4487 -6.0798 C.2 1 UNK1 0.0740 21 O1 0.0296 1.0526 -6.7952 O.co2 1 UNK1 -0.5446 22 O2 2.1982 1.0254 -6.2059 O.co2 1 UNK1 -0.5446 23 N2 2.7868 1.3872 -2.1707 N.pl3 1 UNK1 -0.2173 24 H 2.3955 -2.3010 -0.3849 H 1 UNK1 0.0234 25 H1 2.1964 -1.6839 1.2377 H 1 UNK1 0.0234 26 H2 3.7761 -1.6844 0.4909 H 1 UNK1 0.0234 27 H3 1.4090 -0.0337 -0.4045 H 1 UNK1 0.0343 28 H4 3.9984 0.7450 0.9386 H 1 UNK1 0.0234 29 H5 2.4280 0.7222 1.7043 H 1 UNK1 0.0234 30 H6 2.7553 1.8561 0.4159 H 1 UNK1 0.0234 31 H7 4.8831 -0.0388 -2.7873 H 1 UNK1 0.0277 32 H8 4.7783 -1.2272 -1.5106 H 1 UNK1 0.0277 33 H9 5.0999 0.4459 -1.1226 H 1 UNK1 0.0277 34 H10 -0.1240 3.8178 -6.5345 H 1 UNK1 0.0631 35 H11 -0.7035 6.1835 -6.1047 H 1 UNK1 0.0624 36 H12 -0.7477 8.0827 -4.5970 H 1 UNK1 0.0618 37 H13 0.1400 7.8569 -2.3510 H 1 UNK1 0.0618 38 H14 1.0838 5.7521 -1.6274 H 1 UNK1 0.0639 39 H15 3.1697 2.2239 -1.8205 H 1 UNK1 0.2924 @BOND 1 10 11 ar 2 10 19 ar 3 11 12 ar 4 12 13 ar 5 13 14 ar 6 13 18 ar 7 14 15 ar 8 15 16 ar 9 16 17 ar 10 17 18 ar 11 18 19 ar 12 4 23 1 13 4 6 1 14 9 23 1 15 8 9 2 16 6 8 1 17 1 2 1 18 2 4 1 19 9 10 1 20 11 20 1 21 20 22 ar 22 20 21 ar 23 6 7 2 24 4 5 1 25 2 3 1 26 1 24 1 27 1 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 23 39 1 @MOLECULE FDBD02571 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3452 -0.3817 1.4716 C.3 1 UNK1 -0.0612 2 C1 1.1674 -0.5379 1.3924 C.3 1 UNK1 -0.0291 3 C2 1.8816 0.0472 2.5796 C.ar 1 UNK1 -0.0289 4 C3 2.6048 -0.7612 3.4635 C.ar 1 UNK1 -0.0460 5 C4 3.2792 -0.1852 4.5451 C.ar 1 UNK1 0.0307 6 C5 3.1853 1.1857 4.7333 C.ar 1 UNK1 0.1609 7 C6 3.7666 1.9185 5.8987 C.2 1 UNK1 0.3327 8 N 4.4507 1.3639 6.8663 N.am 1 UNK1 0.0313 9 C7 4.8657 2.3780 7.7161 C.2 1 UNK1 0.3883 10 O 5.4930 2.2060 8.7520 O.2 1 UNK1 -0.2387 11 C8 4.4010 3.7599 7.1641 C.3 1 UNK1 0.2011 12 C9 3.4733 4.4219 8.1786 C.3 1 UNK1 -0.0116 13 C10 5.5842 4.6292 6.6657 C.3 1 UNK1 0.0060 14 C11 5.1198 5.9534 6.0389 C.3 1 UNK1 -0.0581 15 C12 6.6120 4.9499 7.7599 C.3 1 UNK1 -0.0581 16 N1 3.6090 3.2807 6.0352 N.pl3 1 UNK1 -0.2173 17 N2 2.4982 2.0049 3.8778 N.ar 1 UNK1 -0.2468 18 C13 1.8726 1.4169 2.8335 C.ar 1 UNK1 0.0317 19 C14 4.0356 -1.0723 5.4269 C.2 1 UNK1 0.0740 20 O1 3.5844 -2.0202 6.0410 O.co2 1 UNK1 -0.5446 21 O2 5.3511 -0.8066 5.3473 O.co2 1 UNK1 -0.5446 22 H -0.7945 -0.8154 0.6028 H 1 UNK1 0.0233 23 H1 -0.5943 0.6577 1.5208 H 1 UNK1 0.0233 24 H2 -0.7096 -0.8777 2.3469 H 1 UNK1 0.0233 25 H3 1.5152 -0.0453 0.5085 H 1 UNK1 0.0311 26 H4 1.3804 -1.5863 1.3755 H 1 UNK1 0.0311 27 H5 2.6406 -1.7822 3.3174 H 1 UNK1 0.0628 28 H6 2.6976 3.7376 8.4522 H 1 UNK1 0.0277 29 H7 3.0390 5.2988 7.7457 H 1 UNK1 0.0277 30 H8 4.0327 4.6936 9.0493 H 1 UNK1 0.0277 31 H9 6.0550 4.0226 5.9205 H 1 UNK1 0.0343 32 H10 4.6498 6.5567 6.7872 H 1 UNK1 0.0234 33 H11 4.4217 5.7509 5.2537 H 1 UNK1 0.0234 34 H12 5.9646 6.4745 5.6394 H 1 UNK1 0.0234 35 H13 6.1539 5.5568 8.5127 H 1 UNK1 0.0234 36 H14 7.4377 5.4775 7.3301 H 1 UNK1 0.0234 37 H15 6.9608 4.0389 8.1997 H 1 UNK1 0.0234 38 H16 3.0466 3.8460 5.4579 H 1 UNK1 0.2924 39 H17 1.3532 2.0238 2.1802 H 1 UNK1 0.0832 @BOND 1 3 18 ar 2 3 4 ar 3 17 18 ar 4 6 17 ar 5 5 6 ar 6 4 5 ar 7 9 11 1 8 11 16 1 9 8 9 1 10 7 8 2 11 7 16 1 12 1 2 1 13 2 3 1 14 5 19 1 15 19 21 ar 16 19 20 ar 17 6 7 1 18 11 13 1 19 13 15 1 20 13 14 1 21 11 12 1 22 9 10 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 4 27 1 29 12 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 18 39 1 @MOLECULE FDBD02578 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1796 0.6496 -0.7152 C.1 1 LIG1 0.2248 2 N 0.0974 0.9394 -0.9996 N.1 1 LIG1 -0.1637 3 O 2.3610 0.1588 -0.2369 O.3 1 LIG1 -0.2929 4 H 2.2791 -0.0108 0.7146 H 1 LIG1 0.2318 @BOND 1 1 3 1 2 1 2 3 3 3 4 1 @MOLECULE FDBD02582 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6957 1.1817 0.0002 C.ar 1 UNK1 -0.0268 2 C1 0.7034 1.1832 0.0013 C.ar 1 UNK1 0.0541 3 C2 1.4036 -0.0282 0.0019 C.ar 1 UNK1 -0.0268 4 C3 0.7047 -1.2388 0.0015 C.ar 1 UNK1 0.0615 5 C4 -0.6928 -1.2445 0.0005 C.ar 1 UNK1 0.1447 6 C5 -1.3878 -0.0311 -0.0002 C.ar 1 UNK1 0.0615 7 Br -3.2835 0.0010 -0.0016 Br 1 UNK1 -0.0464 8 O -1.3619 -2.4391 0.0002 O.3 1 UNK1 -0.5045 9 Br1 1.7032 -2.8515 0.0022 Br 1 UNK1 -0.0464 10 C6 1.4189 2.4256 0.0018 C.1 1 UNK1 0.0992 11 N 1.9941 3.4328 0.0022 N.1 1 UNK1 -0.1909 12 H -1.2144 2.0739 -0.0003 H 1 UNK1 0.0643 13 H1 2.4356 -0.0279 0.0026 H 1 UNK1 0.0643 14 H2 -2.2988 -2.4513 -0.0005 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 10 1 8 10 11 3 9 4 9 1 10 5 8 1 11 6 7 1 12 1 12 1 13 3 13 1 14 8 14 1 @MOLECULE FDBD02583 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6950 1.1830 0.0005 C.ar 1 UNK1 -0.0224 2 C1 0.7038 1.1843 0.0012 C.ar 1 UNK1 0.0548 3 C2 1.4035 -0.0269 0.0014 C.ar 1 UNK1 -0.0224 4 C3 0.7059 -1.2383 0.0010 C.ar 1 UNK1 0.0850 5 C4 -0.6913 -1.2432 0.0003 C.ar 1 UNK1 0.1534 6 C5 -1.3858 -0.0298 0.0000 C.ar 1 UNK1 0.0850 7 Cl -3.1109 -0.0120 -0.0008 Cl 1 UNK1 -0.0797 8 O -1.3662 -2.4363 -0.0001 O.3 1 UNK1 -0.5038 9 Cl1 1.6119 -2.7063 0.0012 Cl 1 UNK1 -0.0797 10 C6 1.4194 2.4270 0.0018 C.1 1 UNK1 0.0992 11 N 1.9943 3.4338 0.0022 N.1 1 UNK1 -0.1909 12 H -1.2140 2.0750 0.0004 H 1 UNK1 0.0646 13 H1 2.4355 -0.0262 0.0018 H 1 UNK1 0.0646 14 H2 -2.3032 -2.4446 -0.0006 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 10 1 8 10 11 3 9 4 9 1 10 5 8 1 11 6 7 1 12 1 12 1 13 3 13 1 14 8 14 1 @MOLECULE FDBD02584 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1985 -0.6919 0.0486 C.ar 1 UNK1 -0.0589 2 C1 0.0077 -1.3889 0.0506 C.ar 1 UNK1 -0.0420 3 C2 1.2219 -0.6956 -0.0198 C.ar 1 UNK1 0.0597 4 C3 1.2416 0.7045 -0.0931 C.ar 1 UNK1 0.0883 5 C4 2.4837 1.4153 -0.1668 C.1 1 UNK1 0.1021 6 N 3.4902 1.9913 -0.2271 N.1 1 UNK1 -0.1908 7 C5 0.0212 1.3950 -0.0936 C.ar 1 UNK1 0.0597 8 C6 -1.1917 0.6994 -0.0232 C.ar 1 UNK1 -0.0420 9 Cl -0.0599 3.1211 -0.1797 Cl 1 UNK1 -0.0822 10 Cl1 2.6732 -1.6375 -0.0117 Cl 1 UNK1 -0.0822 11 H -2.0931 -1.2039 0.1001 H 1 UNK1 0.0618 12 H1 0.0062 -2.4195 0.1041 H 1 UNK1 0.0632 13 H2 -2.0835 1.2188 -0.0245 H 1 UNK1 0.0632 @BOND 1 2 3 ar 2 1 2 ar 3 3 4 ar 4 4 7 ar 5 7 8 ar 6 1 8 ar 7 3 10 1 8 7 9 1 9 4 5 1 10 5 6 3 11 1 11 1 12 2 12 1 13 8 13 1 @MOLECULE FDBD02585 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6968 1.1797 -0.0002 C.ar 1 UNK1 -0.0276 2 C1 0.7021 1.1806 0.0010 C.ar 1 UNK1 0.0540 3 C2 1.4027 -0.0302 0.0018 C.ar 1 UNK1 -0.0276 4 C3 0.7038 -1.2422 0.0015 C.ar 1 UNK1 0.0570 5 C4 -0.6954 -1.2481 0.0004 C.ar 1 UNK1 0.1430 6 C5 -1.3914 -0.0333 -0.0004 C.ar 1 UNK1 0.0570 7 I -3.4820 0.0216 -0.0022 I 1 UNK1 -0.0400 8 O -1.3621 -2.4439 0.0003 O.3 1 UNK1 -0.5047 9 I1 1.8178 -3.0145 0.0028 I 1 UNK1 -0.0400 10 C6 1.4180 2.4235 0.0014 C.1 1 UNK1 0.0992 11 N 1.9929 3.4301 0.0018 N.1 1 UNK1 -0.1909 12 H -1.2147 2.0724 -0.0009 H 1 UNK1 0.0642 13 H1 2.4347 -0.0294 0.0026 H 1 UNK1 0.0642 14 H2 -2.2990 -2.4579 -0.0004 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 10 1 8 10 11 3 9 4 9 1 10 5 8 1 11 6 7 1 12 1 12 1 13 3 13 1 14 8 14 1 @MOLECULE FDBD02586 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5687 2.6453 2.3051 C.1 1 UNK1 -0.1176 2 C1 2.0632 1.8554 1.5486 C.1 1 UNK1 -0.0863 3 C2 2.6473 0.8480 0.6452 C.3 1 UNK1 0.0785 4 N 4.0714 1.1279 0.4240 N.3 1 UNK1 -0.2666 5 C3 4.3705 2.1430 -0.5846 C.3 1 UNK1 0.0068 6 C4 5.0489 0.2056 0.7466 C.3 1 UNK1 0.3245 7 C5 6.3060 0.4343 1.2839 C.3 1 UNK1 0.1629 8 C6 6.9336 1.6844 1.5535 C.1 1 UNK1 0.1090 9 N1 7.4814 2.6841 1.7694 N.1 1 UNK1 -0.1905 10 C7 6.8139 -0.8203 1.6265 C.3 1 UNK1 0.0862 11 N2 5.9752 -1.8078 1.3354 N.4 1 UNK1 -0.1604 12 N3 4.9371 -1.2100 0.6683 N.4 1 UNK1 -0.0323 13 C8 3.9646 -2.0092 -0.0293 C.3 1 UNK1 0.3865 14 C9 3.6315 -3.3649 0.2133 C.3 1 UNK1 0.2069 15 C10 2.6446 -3.6523 -0.7057 C.3 1 UNK1 0.2351 16 C11 1.7891 -4.8513 -0.9259 C.3 1 UNK1 0.0367 17 C12 1.1555 -4.8560 -2.3204 C.3 1 UNK1 -0.0376 18 C13 0.5846 -3.4811 -2.6788 C.3 1 UNK1 0.0096 19 C14 1.6769 -2.4128 -2.6504 C.3 1 UNK1 0.1744 20 N4 2.5069 -2.5241 -1.4648 N.4 1 UNK1 -0.1052 21 N5 3.2637 -1.4923 -1.0564 N.4 1 UNK1 -0.0976 22 Cl 4.1990 -4.4045 1.4282 Cl 1 UNK1 -0.0683 23 H 1.1592 3.2994 2.9316 H 1 UNK1 0.1228 24 H1 2.1325 0.8738 -0.2925 H 1 UNK1 0.0602 25 H2 2.5475 -0.1195 1.0912 H 1 UNK1 0.0602 26 H3 3.5175 2.7749 -0.7185 H 1 UNK1 0.0430 27 H4 4.6094 1.6651 -1.5117 H 1 UNK1 0.0430 28 H5 5.2035 2.7319 -0.2618 H 1 UNK1 0.0430 29 H6 7.7399 -0.9644 2.0587 H 1 UNK1 0.0878 30 H7 6.0768 -2.7628 1.5518 H 1 UNK1 0.2365 31 H8 2.3905 -5.7295 -0.8168 H 1 UNK1 0.0373 32 H9 0.9994 -4.8308 -0.2042 H 1 UNK1 0.0373 33 H10 1.9008 -5.1221 -3.0406 H 1 UNK1 0.0272 34 H11 0.3541 -5.5650 -2.3240 H 1 UNK1 0.0272 35 H12 -0.1765 -3.2228 -1.9724 H 1 UNK1 0.0327 36 H13 0.1771 -3.5272 -3.6671 H 1 UNK1 0.0327 37 H14 1.2172 -1.4466 -2.6623 H 1 UNK1 0.1053 38 H15 2.3010 -2.5514 -3.5084 H 1 UNK1 0.1053 39 H16 3.2978 -0.5782 -1.4204 H 1 UNK1 0.2436 @BOND 1 17 18 1 2 16 17 1 3 18 19 1 4 19 20 1 5 20 21 1 6 15 20 1 7 13 21 1 8 13 14 1 9 14 15 1 10 15 16 1 11 7 10 1 12 10 11 1 13 6 7 1 14 6 12 1 15 11 12 1 16 1 2 3 17 2 3 1 18 3 4 1 19 4 6 1 20 7 8 1 21 8 9 3 22 12 13 1 23 14 22 1 24 4 5 1 25 1 23 1 26 3 24 1 27 3 25 1 28 5 26 1 29 5 27 1 30 5 28 1 31 10 29 1 32 11 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 21 39 1 @MOLECULE FDBD02587 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8636 0.5259 0.3192 C.3 1 UNK1 -0.0495 2 C1 2.3632 0.6783 0.0649 C.3 1 UNK1 0.0106 3 C2 2.6817 2.1263 -0.3034 C.3 1 UNK1 -0.0495 4 N 3.0728 0.3002 1.2733 N.3 1 UNK1 -0.2364 5 P 4.8528 0.3002 1.2733 P.3 1 UNK1 0.2944 6 S 4.7727 1.2935 3.0362 S.2 1 UNK1 0.0222 7 O 4.8263 -1.3055 1.6401 O.3 1 UNK1 -0.3143 8 C3 5.0482 -2.2456 0.6113 C.3 1 UNK1 0.0455 9 O1 6.5498 0.3002 1.2733 O.3 1 UNK1 -0.4321 10 C4 7.3129 1.2482 0.6436 C.ar 1 UNK1 0.1588 11 C5 6.8849 2.5611 0.4494 C.ar 1 UNK1 -0.0170 12 C6 7.7618 3.5177 -0.0799 C.ar 1 UNK1 -0.0552 13 C7 9.0788 3.1836 -0.4228 C.ar 1 UNK1 -0.0481 14 C8 10.0058 4.2379 -0.9537 C.3 1 UNK1 -0.0396 15 C9 9.5053 1.8632 -0.2600 C.ar 1 UNK1 -0.0249 16 C10 8.6185 0.9130 0.2678 C.ar 1 UNK1 0.1682 17 N1 9.0766 -0.4626 0.3713 N.pl3 1 UNK1 0.0601 18 O2 10.1866 -0.6575 0.8787 O.2 1 UNK1 -0.1260 19 O3 8.3474 -1.3397 -0.1238 O.2 1 UNK1 -0.1260 20 H 0.6469 -0.4898 0.5766 H 1 UNK1 0.0245 21 H1 0.3230 0.7930 -0.5647 H 1 UNK1 0.0245 22 H2 0.5712 1.1679 1.1238 H 1 UNK1 0.0245 23 H3 2.6667 0.0495 -0.7459 H 1 UNK1 0.0459 24 H4 2.3847 2.7715 0.4969 H 1 UNK1 0.0245 25 H5 2.1501 2.3933 -1.1928 H 1 UNK1 0.0245 26 H6 3.7334 2.2283 -0.4723 H 1 UNK1 0.0245 27 H7 2.7751 -0.6464 1.5095 H 1 UNK1 0.1324 28 H8 4.9979 -3.2351 1.0154 H 1 UNK1 0.0529 29 H9 6.0153 -2.0840 0.1830 H 1 UNK1 0.0529 30 H10 4.2996 -2.1305 -0.1446 H 1 UNK1 0.0529 31 H11 5.9194 2.8292 0.6962 H 1 UNK1 0.0655 32 H12 7.4317 4.4854 -0.2196 H 1 UNK1 0.0621 33 H13 10.9612 3.8022 -1.1590 H 1 UNK1 0.0278 34 H14 10.1169 5.0144 -0.2260 H 1 UNK1 0.0278 35 H15 9.6001 4.6487 -1.8546 H 1 UNK1 0.0278 36 H16 10.4642 1.5893 -0.5257 H 1 UNK1 0.0644 @BOND 1 10 11 ar 2 11 12 ar 3 10 16 ar 4 15 16 ar 5 13 15 ar 6 12 13 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 5 9 1 11 9 10 1 12 13 14 1 13 16 17 1 14 17 19 2 15 17 18 2 16 5 7 1 17 7 8 1 18 5 6 2 19 2 3 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 3 26 1 27 4 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 15 36 1 @MOLECULE FDBD02588 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3262 0.2264 2.0480 C.3 1 UNK1 -0.0411 2 C1 2.3543 -1.2131 1.5831 C.3 1 UNK1 0.0539 3 O 3.0504 -1.3631 0.3507 O.3 1 UNK1 -0.3113 4 P 4.7804 -1.3631 0.3507 P.3 1 UNK1 0.2946 5 S 4.7953 -3.3297 0.7853 S.2 1 UNK1 0.0222 6 N 4.7351 -0.8965 -1.2721 N.3 1 UNK1 -0.2364 7 C2 4.6838 -1.8348 -2.3936 C.3 1 UNK1 0.0106 8 C3 4.4467 -1.0127 -3.6674 C.3 1 UNK1 -0.0495 9 C4 5.9699 -2.6402 -2.5823 C.3 1 UNK1 -0.0495 10 O1 6.4774 -1.3631 0.3507 O.3 1 UNK1 -0.4321 11 C5 7.3178 -0.2858 0.2769 C.ar 1 UNK1 0.1588 12 C6 8.5066 -0.5462 -0.4132 C.ar 1 UNK1 -0.0170 13 C7 9.5004 0.4326 -0.5459 C.ar 1 UNK1 -0.0552 14 C8 9.3391 1.6970 0.0305 C.ar 1 UNK1 -0.0481 15 C9 10.4043 2.7415 -0.1287 C.3 1 UNK1 -0.0396 16 C10 8.1708 1.9634 0.7466 C.ar 1 UNK1 -0.0249 17 C11 7.1835 0.9704 0.8614 C.ar 1 UNK1 0.1682 18 N1 6.0249 1.3157 1.6268 N.pl3 1 UNK1 0.0601 19 O2 6.1610 1.4854 2.8458 O.2 1 UNK1 -0.1260 20 O3 4.9584 1.3995 1.0061 O.2 1 UNK1 -0.1260 21 H 1.7949 0.2917 2.9745 H 1 UNK1 0.0252 22 H1 1.8359 0.8293 1.3124 H 1 UNK1 0.0252 23 H2 3.3279 0.5763 2.1859 H 1 UNK1 0.0252 24 H3 1.3483 -1.5542 1.4551 H 1 UNK1 0.0562 25 H4 2.8677 -1.7893 2.3243 H 1 UNK1 0.0562 26 H5 5.5726 -0.3336 -1.4211 H 1 UNK1 0.1324 27 H6 3.9033 -2.5382 -2.1913 H 1 UNK1 0.0459 28 H7 5.2604 -0.3326 -3.8096 H 1 UNK1 0.0245 29 H8 3.5342 -0.4621 -3.5719 H 1 UNK1 0.0245 30 H9 4.3801 -1.6701 -4.5090 H 1 UNK1 0.0245 31 H10 6.7813 -1.9736 -2.7878 H 1 UNK1 0.0245 32 H11 5.8492 -3.3183 -3.4012 H 1 UNK1 0.0245 33 H12 6.1792 -3.1923 -1.6899 H 1 UNK1 0.0245 34 H13 8.6545 -1.4774 -0.8327 H 1 UNK1 0.0655 35 H14 10.3605 0.2185 -1.0745 H 1 UNK1 0.0621 36 H15 10.1053 3.6358 0.3770 H 1 UNK1 0.0278 37 H16 10.5466 2.9503 -1.1684 H 1 UNK1 0.0278 38 H17 11.3207 2.3833 0.2918 H 1 UNK1 0.0278 39 H18 8.0330 2.8853 1.1895 H 1 UNK1 0.0644 @BOND 1 11 12 ar 2 12 13 ar 3 11 17 ar 4 16 17 ar 5 14 16 ar 6 13 14 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 10 1 11 10 11 1 12 14 15 1 13 17 18 1 14 18 20 2 15 18 19 2 16 4 6 1 17 6 7 1 18 7 9 1 19 7 8 1 20 4 5 2 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 9 33 1 34 12 34 1 35 13 35 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 @MOLECULE FDBD02589 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4956 1.5012 -0.6101 C.3 1 UNK1 -0.0463 2 C1 1.4443 2.2827 -1.5210 C.3 1 UNK1 0.0255 3 C2 2.8226 2.4497 -0.8754 C.3 1 UNK1 -0.0463 4 N 1.5287 1.7129 -2.8856 N.am 1 UNK1 -0.2682 5 C3 1.2060 2.6057 -3.9341 C.ar 1 UNK1 0.0366 6 C4 2.1776 3.4782 -4.4313 C.ar 1 UNK1 -0.0389 7 C5 1.8484 4.3747 -5.4507 C.ar 1 UNK1 -0.0416 8 C6 0.5492 4.3980 -5.9588 C.ar 1 UNK1 0.0411 9 C7 -0.4263 3.5420 -5.4504 C.ar 1 UNK1 -0.0416 10 C8 -0.1006 2.6487 -4.4271 C.ar 1 UNK1 -0.0389 11 Cl 0.1475 5.4980 -7.2193 Cl 1 UNK1 -0.0835 12 C9 2.0035 0.4199 -3.1172 C.2 1 UNK1 0.2303 13 O 2.3455 -0.3395 -2.2082 O.2 1 UNK1 -0.2743 14 C10 2.1490 -0.0637 -4.5553 C.3 1 UNK1 0.0792 15 S 0.6126 -0.7039 -5.2454 S.3 1 UNK1 -0.0646 16 P 0.0440 -2.3353 -4.0389 P.3 1 UNK1 0.2291 17 S1 -0.8057 -1.9633 -2.3243 S.2 1 UNK1 0.0032 18 O1 -0.9205 -3.2232 -5.0114 O.3 1 UNK1 -0.3267 19 C11 -1.5507 -4.3858 -4.5060 C.3 1 UNK1 0.0441 20 O2 1.3172 -3.3364 -3.9108 O.3 1 UNK1 -0.3267 21 C12 1.8406 -3.9738 -5.0592 C.3 1 UNK1 0.0441 22 H -0.4565 1.4016 -1.0881 H 1 UNK1 0.0248 23 H1 0.3771 2.0254 0.3152 H 1 UNK1 0.0248 24 H2 0.9027 0.5301 -0.4203 H 1 UNK1 0.0248 25 H3 1.0254 3.2601 -1.6400 H 1 UNK1 0.0499 26 H4 3.2724 1.4882 -0.7410 H 1 UNK1 0.0248 27 H5 2.7155 2.9294 0.0751 H 1 UNK1 0.0248 28 H6 3.4431 3.0483 -1.5091 H 1 UNK1 0.0248 29 H7 3.1351 3.4603 -4.0467 H 1 UNK1 0.0637 30 H8 2.5633 5.0172 -5.8265 H 1 UNK1 0.0633 31 H9 -1.3861 3.5681 -5.8288 H 1 UNK1 0.0633 32 H10 -0.8223 2.0228 -4.0367 H 1 UNK1 0.0637 33 H11 2.8835 -0.8414 -4.5803 H 1 UNK1 0.0476 34 H12 2.4375 0.7795 -5.1475 H 1 UNK1 0.0476 35 H13 -2.1392 -4.8365 -5.2776 H 1 UNK1 0.0528 36 H14 -2.1827 -4.1204 -3.6844 H 1 UNK1 0.0528 37 H15 -0.8065 -5.0792 -4.1740 H 1 UNK1 0.0528 38 H16 2.6700 -4.5889 -4.7789 H 1 UNK1 0.0528 39 H17 2.1661 -3.2341 -5.7605 H 1 UNK1 0.0528 40 H18 1.0818 -4.5807 -5.5073 H 1 UNK1 0.0528 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 2 1 8 2 4 1 9 4 12 am 10 12 14 1 11 14 15 1 12 15 16 1 13 16 20 1 14 20 21 1 15 16 18 1 16 18 19 1 17 16 17 2 18 12 13 2 19 4 5 1 20 8 11 1 21 2 3 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 3 28 1 29 6 29 1 30 7 30 1 31 9 31 1 32 10 32 1 33 14 33 1 34 14 34 1 35 19 35 1 36 19 36 1 37 19 37 1 38 21 38 1 39 21 39 1 40 21 40 1 @MOLECULE FDBD02590 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 C -nan -nan -nan C.3 1 UNK1 -0.0385 2 C1 -nan -nan -nan C.3 1 UNK1 0.0608 3 C2 -nan -nan -nan C.3 1 UNK1 -0.0385 4 O -nan -nan -nan O.3 1 UNK1 -0.3206 5 P -nan -nan -nan P.3 1 UNK1 0.2297 6 S -nan -nan -nan S.2 1 UNK1 0.0032 7 O1 -nan -nan -nan O.3 1 UNK1 -0.3206 8 C3 -nan -nan -nan C.3 1 UNK1 0.0608 9 C4 -nan -nan -nan C.3 1 UNK1 -0.0385 10 C5 -nan -nan -nan C.3 1 UNK1 -0.0385 11 S1 -nan -nan -nan S.3 1 UNK1 -0.0726 12 C6 -nan -nan -nan C.3 1 UNK1 0.0164 13 C7 -nan -nan -nan C.3 1 UNK1 0.0269 14 N -nan -nan -nan N.3 1 UNK1 -0.1892 15 S2 -nan -nan -nan S.O2 1 UNK1 0.0584 16 O2 -nan -nan -nan O.2 1 UNK1 -0.1530 17 O3 -nan -nan -nan O.2 1 UNK1 -0.1530 18 C8 -nan -nan -nan C.ar 1 UNK1 0.1052 19 C9 -nan -nan -nan C.ar 1 UNK1 -0.0354 20 C10 -nan -nan -nan C.ar 1 UNK1 -0.0599 21 C11 -nan -nan -nan C.ar 1 UNK1 -0.0616 22 C12 -nan -nan -nan C.ar 1 UNK1 -0.0599 23 C13 -nan -nan -nan C.ar 1 UNK1 -0.0354 24 H 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 25 H1 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 26 H2 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 27 H3 0.0000 0.0000 0.0000 H 1 UNK1 0.0595 28 H4 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 29 H5 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 30 H6 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 31 H7 0.0000 0.0000 0.0000 H 1 UNK1 0.0595 32 H8 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 33 H9 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 34 H10 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 35 H11 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 36 H12 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 37 H13 0.0000 0.0000 0.0000 H 1 UNK1 0.0255 38 H14 0.0000 0.0000 0.0000 H 1 UNK1 0.0394 39 H15 0.0000 0.0000 0.0000 H 1 UNK1 0.0394 40 H16 0.0000 0.0000 0.0000 H 1 UNK1 0.0449 41 H17 0.0000 0.0000 0.0000 H 1 UNK1 0.0449 42 H18 0.0000 0.0000 0.0000 H 1 UNK1 0.1480 43 H19 0.0000 0.0000 0.0000 H 1 UNK1 0.0637 44 H20 0.0000 0.0000 0.0000 H 1 UNK1 0.0618 45 H21 0.0000 0.0000 0.0000 H 1 UNK1 0.0618 46 H22 0.0000 0.0000 0.0000 H 1 UNK1 0.0618 47 H23 0.0000 0.0000 0.0000 H 1 UNK1 0.0637 @BOND 1 18 19 ar 2 19 20 ar 3 18 23 ar 4 22 23 ar 5 21 22 ar 6 20 21 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 5 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 18 1 16 15 17 2 17 15 16 2 18 5 7 1 19 7 8 1 20 8 10 1 21 8 9 1 22 5 6 2 23 2 3 1 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 3 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 10 37 1 38 12 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 14 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 22 46 1 47 23 47 1 @MOLECULE FDBD02591 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0381 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0966 3 H -1.0205 -0.3814 0.0098 H 1 UNK1 0.0592 4 C2 0.7074 -0.4901 -1.2379 C.2 1 UNK1 0.2337 5 O 1.7039 -1.1744 -1.1398 O.2 1 UNK1 -0.2738 6 N 0.2309 -0.1642 -2.4557 N.am 1 UNK1 -0.3010 7 C3 0.9167 -0.6367 -3.6611 C.3 1 UNK1 0.1174 8 H1 1.9916 -0.6597 -3.4821 H 1 UNK1 0.0611 9 C4 0.4270 -2.0441 -4.0078 C.3 1 UNK1 -0.0362 10 C5 0.6181 0.2955 -4.8069 C.2 1 UNK1 0.3250 11 O1 -0.0944 1.2560 -4.6344 O.2 1 UNK1 -0.2489 12 O2 1.1437 0.0588 -6.0191 O.3 1 UNK1 -0.4793 13 N1 0.7106 -0.4894 1.1889 N.am 1 UNK1 -0.3030 14 C6 0.0512 -0.6335 2.3554 C.2 1 UNK1 0.2304 15 O3 -1.1288 -0.3614 2.4226 O.2 1 UNK1 -0.2741 16 C7 0.7801 -1.1327 3.5763 C.3 1 UNK1 0.0828 17 H2 1.7730 -0.6848 3.6152 H 1 UNK1 0.0554 18 C8 0.9099 -2.6555 3.5056 C.3 1 UNK1 -0.0205 19 C9 1.7569 -3.1502 4.6799 C.3 1 UNK1 0.0259 20 P 1.9116 -4.9647 4.5957 P.3 1 UNK1 0.1994 21 O4 2.4518 -5.3529 3.2736 O.2 1 UNK1 -0.2913 22 C10 3.0408 -5.5397 5.9062 C.3 1 UNK1 0.0126 23 O5 0.4633 -5.6370 4.8020 O.3 1 UNK1 -0.3437 24 N2 0.0277 -0.7608 4.7820 N.3 1 UNK1 -0.3199 25 H3 1.0039 1.9031 0.0027 H 1 UNK1 0.0252 26 H4 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0252 27 H5 -0.5289 1.8773 0.9072 H 1 UNK1 0.0252 28 H6 -0.5660 0.3831 -2.5342 H 1 UNK1 0.1496 29 H7 -0.6479 -2.0210 -4.1868 H 1 UNK1 0.0253 30 H8 0.9372 -2.3956 -4.9046 H 1 UNK1 0.0253 31 H9 0.6430 -2.7184 -3.1790 H 1 UNK1 0.0253 32 H10 0.9237 0.6846 -6.7228 H 1 UNK1 0.2951 33 H11 1.6544 -0.7070 1.1351 H 1 UNK1 0.1495 34 H12 -0.0807 -3.1074 3.5563 H 1 UNK1 0.0290 35 H13 1.3897 -2.9361 2.5680 H 1 UNK1 0.0290 36 H14 2.7475 -2.6983 4.6292 H 1 UNK1 0.0364 37 H15 1.2771 -2.8696 5.6176 H 1 UNK1 0.0364 38 H16 2.6429 -5.2538 6.8799 H 1 UNK1 0.0328 39 H17 3.1333 -6.6246 5.8559 H 1 UNK1 0.0328 40 H18 4.0213 -5.0846 5.7665 H 1 UNK1 0.0328 41 H19 0.0484 -5.4250 5.6494 H 1 UNK1 0.2176 42 H20 -0.0165 0.2418 4.8858 H 1 UNK1 0.1189 43 H21 -0.8971 -1.1642 4.7698 H 1 UNK1 0.1189 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 28 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 29 1 16 9 30 1 17 9 31 1 18 10 11 2 19 10 12 1 20 12 32 1 21 13 14 am 22 13 33 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 18 1 27 16 24 1 28 18 19 1 29 18 34 1 30 18 35 1 31 19 20 1 32 19 36 1 33 19 37 1 34 20 21 2 35 20 22 1 36 20 23 1 37 22 38 1 38 22 39 1 39 22 40 1 40 23 41 1 41 24 42 1 42 24 43 1 @MOLECULE FDBD02592 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9304 1.0161 -3.1384 C.3 1 UNK1 -0.0639 2 C1 8.5964 2.5027 -3.1347 C.3 1 UNK1 -0.0402 3 C2 7.1107 2.8368 -2.9178 C.3 1 UNK1 0.0132 4 C3 6.2379 2.2656 -4.0417 C.3 1 UNK1 -0.0493 5 N 6.6013 2.3611 -1.6285 N.3 1 UNK1 -0.2361 6 P 6.9602 3.1392 -0.2156 P.3 1 UNK1 0.2946 7 S 5.6783 2.8134 1.2094 S.2 1 UNK1 0.0222 8 O 8.4969 2.7512 0.1143 O.3 1 UNK1 -0.3113 9 C4 8.7813 1.4845 0.6851 C.3 1 UNK1 0.0539 10 C5 10.2744 1.2396 0.6052 C.3 1 UNK1 -0.0411 11 O1 7.1009 4.6972 -0.6275 O.3 1 UNK1 -0.4321 12 C6 7.4234 5.7459 0.1871 C.ar 1 UNK1 0.1590 13 C7 8.1031 5.5895 1.3967 C.ar 1 UNK1 -0.0143 14 C8 8.3798 6.6978 2.2181 C.ar 1 UNK1 -0.0468 15 C9 9.0998 6.4932 3.5208 C.3 1 UNK1 -0.0396 16 C10 7.9824 7.9783 1.8144 C.ar 1 UNK1 -0.0565 17 C11 7.3171 8.1549 0.6030 C.ar 1 UNK1 -0.0276 18 C12 7.0524 7.0387 -0.2009 C.ar 1 UNK1 0.1680 19 N1 6.3528 7.2581 -1.4554 N.pl3 1 UNK1 0.0601 20 O2 5.3186 7.9377 -1.4128 O.2 1 UNK1 -0.1260 21 O3 6.8529 6.7827 -2.4859 O.2 1 UNK1 -0.1260 22 H 9.9809 0.8870 -3.2952 H 1 UNK1 0.0230 23 H1 8.3902 0.5311 -3.9245 H 1 UNK1 0.0230 24 H2 8.6546 0.5862 -2.1982 H 1 UNK1 0.0230 25 H3 8.8940 2.9117 -4.0776 H 1 UNK1 0.0278 26 H4 9.1212 2.9241 -2.3029 H 1 UNK1 0.0278 27 H5 7.0533 3.9052 -2.9245 H 1 UNK1 0.0462 28 H6 6.2978 1.1973 -4.0319 H 1 UNK1 0.0245 29 H7 6.5847 2.6336 -4.9847 H 1 UNK1 0.0245 30 H8 5.2222 2.5673 -3.8928 H 1 UNK1 0.0245 31 H9 6.9368 1.4037 -1.5225 H 1 UNK1 0.1324 32 H10 8.2618 0.7212 0.1444 H 1 UNK1 0.0562 33 H11 8.4629 1.4652 1.7065 H 1 UNK1 0.0562 34 H12 10.5850 1.2604 -0.4185 H 1 UNK1 0.0252 35 H13 10.5021 0.2833 1.0276 H 1 UNK1 0.0252 36 H14 10.7906 2.0022 1.1501 H 1 UNK1 0.0252 37 H15 8.4066 4.6484 1.6922 H 1 UNK1 0.0657 38 H16 9.3167 5.4533 3.6490 H 1 UNK1 0.0278 39 H17 8.4820 6.8307 4.3266 H 1 UNK1 0.0278 40 H18 10.0135 7.0500 3.5146 H 1 UNK1 0.0278 41 H19 8.1827 8.7930 2.4154 H 1 UNK1 0.0621 42 H20 7.0228 9.0970 0.3015 H 1 UNK1 0.0642 @BOND 1 12 13 ar 2 13 14 ar 3 12 18 ar 4 17 18 ar 5 16 17 ar 6 14 16 ar 7 1 2 1 8 2 3 1 9 3 5 1 10 5 6 1 11 6 11 1 12 11 12 1 13 14 15 1 14 18 19 1 15 19 21 2 16 19 20 2 17 6 8 1 18 8 9 1 19 9 10 1 20 6 7 2 21 3 4 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 10 35 1 36 10 36 1 37 13 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 17 42 1 @MOLECULE FDBD02593 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7123 1.1208 -0.9384 C.3 1 UNK1 -0.0162 2 C1 3.0289 1.0258 -0.1857 C.3 1 UNK1 0.2002 3 O 3.7883 2.2336 -0.4062 O.3 1 UNK1 -0.4468 4 C2 4.5924 2.2332 -1.5009 C.2 1 UNK1 0.3459 5 O1 4.7388 1.2783 -2.2575 O.2 1 UNK1 -0.2470 6 C3 5.3393 3.5464 -1.6660 C.3 1 UNK1 0.1859 7 O2 4.5768 4.6586 -1.2125 O.3 1 UNK1 -0.4793 8 C4 4.9682 5.8971 -1.6520 C.ar 1 UNK1 0.1396 9 C5 6.2460 6.1850 -2.1457 C.ar 1 UNK1 -0.0171 10 C6 6.5562 7.4738 -2.5921 C.ar 1 UNK1 -0.0398 11 C7 5.5964 8.4817 -2.5347 C.ar 1 UNK1 0.0426 12 C8 4.3294 8.2201 -2.0230 C.ar 1 UNK1 -0.0215 13 C9 4.0202 6.9323 -1.5781 C.ar 1 UNK1 0.0839 14 Cl 2.4332 6.6488 -0.9513 Cl 1 UNK1 -0.0797 15 Cl1 5.9839 10.0601 -3.0971 Cl 1 UNK1 -0.0835 16 P 2.8453 0.8456 1.5995 P.3 1 UNK1 0.3720 17 O3 4.1248 0.8139 2.3839 O.2 1 UNK1 -0.2546 18 O4 1.8118 1.9914 2.0790 O.3 1 UNK1 -0.3088 19 C10 2.2636 3.3324 2.0702 C.3 1 UNK1 0.0458 20 O5 1.9627 -0.5009 1.7566 O.3 1 UNK1 -0.3088 21 C11 1.8012 -1.0167 3.0626 C.3 1 UNK1 0.0458 22 H 1.1449 0.2278 -0.7786 H 1 UNK1 0.0271 23 H1 1.9069 1.2374 -1.9841 H 1 UNK1 0.0271 24 H2 1.1581 1.9641 -0.5826 H 1 UNK1 0.0271 25 H3 3.5141 0.1489 -0.5606 H 1 UNK1 0.0860 26 H4 5.5681 3.6849 -2.7020 H 1 UNK1 0.0815 27 H5 6.2293 3.4949 -1.0743 H 1 UNK1 0.0815 28 H6 6.9624 5.4430 -2.1805 H 1 UNK1 0.0655 29 H7 7.4968 7.6781 -2.9643 H 1 UNK1 0.0633 30 H8 3.6236 8.9713 -1.9725 H 1 UNK1 0.0648 31 H9 1.4786 3.9755 2.4096 H 1 UNK1 0.0529 32 H10 2.5449 3.6075 1.0752 H 1 UNK1 0.0529 33 H11 3.1089 3.4282 2.7192 H 1 UNK1 0.0529 34 H12 1.2011 -1.9018 3.0248 H 1 UNK1 0.0529 35 H13 1.3200 -0.2855 3.6779 H 1 UNK1 0.0529 36 H14 2.7603 -1.2534 3.4737 H 1 UNK1 0.0529 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 2 1 8 2 16 1 9 16 20 1 10 20 21 1 11 16 18 1 12 18 19 1 13 16 17 2 14 2 3 1 15 3 4 1 16 4 6 1 17 6 7 1 18 7 8 1 19 11 15 1 20 13 14 1 21 4 5 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 6 26 1 27 6 27 1 28 9 28 1 29 10 29 1 30 12 30 1 31 19 31 1 32 19 32 1 33 19 33 1 34 21 34 1 35 21 35 1 36 21 36 1 @MOLECULE FDBD02594 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9709 5.7317 -1.1892 C.ar 1 UNK1 -0.0398 2 C1 -3.6206 5.4767 -0.9143 C.ar 1 UNK1 -0.0171 3 C2 -3.2373 4.9103 0.3035 C.ar 1 UNK1 0.1389 4 C3 -4.2410 4.6096 1.2455 C.ar 1 UNK1 0.0839 5 C4 -5.5893 4.8665 0.9745 C.ar 1 UNK1 -0.0215 6 C5 -5.9451 5.4275 -0.2445 C.ar 1 UNK1 0.0426 7 Cl -7.5978 5.7531 -0.5910 Cl 1 UNK1 -0.0835 8 Cl1 -3.8527 3.9125 2.7819 Cl 1 UNK1 -0.0797 9 O -1.9540 4.6176 0.6765 O.3 1 UNK1 -0.4882 10 C6 -0.8593 4.8595 -0.2008 C.3 1 UNK1 0.1134 11 C7 0.0800 5.8904 0.4155 C.3 1 UNK1 0.0904 12 O1 1.0716 6.2039 -0.5571 O.3 1 UNK1 -0.3082 13 P 2.2546 7.2213 -0.1332 P.3 1 UNK1 0.3348 14 O2 2.7466 7.6131 -1.6238 O.3 1 UNK1 -0.3082 15 C8 3.2716 6.5747 -2.4488 C.3 1 UNK1 0.0904 16 C9 3.5878 7.1807 -3.8161 C.3 1 UNK1 0.1134 17 O3 4.0670 6.1616 -4.6881 O.3 1 UNK1 -0.4882 18 C10 3.9829 6.3569 -6.0425 C.ar 1 UNK1 0.1389 19 C11 3.3475 7.4398 -6.6544 C.ar 1 UNK1 -0.0171 20 C12 3.2595 7.5205 -8.0502 C.ar 1 UNK1 -0.0398 21 C13 3.8278 6.5269 -8.8432 C.ar 1 UNK1 0.0426 22 C14 4.4838 5.4530 -8.2561 C.ar 1 UNK1 -0.0215 23 C15 4.5558 5.3685 -6.8598 C.ar 1 UNK1 0.0839 24 Cl2 5.3775 4.0035 -6.1834 Cl 1 UNK1 -0.0797 25 Cl3 3.7133 6.6347 -10.5536 Cl 1 UNK1 -0.0835 26 O4 1.3280 8.5230 0.1191 O.3 1 UNK1 -0.3082 27 C16 1.9789 9.7181 0.5352 C.3 1 UNK1 0.0904 28 C17 0.9156 10.8053 0.6718 C.3 1 UNK1 0.1134 29 O5 1.5461 12.0231 1.0675 O.3 1 UNK1 -0.4882 30 C18 0.8837 13.1783 0.7428 C.ar 1 UNK1 0.1389 31 C19 -0.5091 13.2657 0.6244 C.ar 1 UNK1 -0.0171 32 C20 -1.1106 14.4819 0.2845 C.ar 1 UNK1 -0.0398 33 C21 -0.3250 15.6141 0.0789 C.ar 1 UNK1 0.0426 34 C22 1.0579 15.5495 0.2180 C.ar 1 UNK1 -0.0215 35 C23 1.6583 14.3345 0.5552 C.ar 1 UNK1 0.0839 36 Cl4 3.3797 14.2933 0.7078 Cl 1 UNK1 -0.0797 37 Cl5 -1.0718 17.1045 -0.3449 Cl 1 UNK1 -0.0835 38 H -5.2429 6.1460 -2.0944 H 1 UNK1 0.0633 39 H1 -2.9028 5.7096 -1.6182 H 1 UNK1 0.0655 40 H2 -6.3131 4.6409 1.6747 H 1 UNK1 0.0648 41 H3 -1.2279 5.2287 -1.1350 H 1 UNK1 0.0720 42 H4 -0.3254 3.9458 -0.3590 H 1 UNK1 0.0720 43 H5 0.5427 5.4852 1.2911 H 1 UNK1 0.0599 44 H6 -0.4602 6.7695 0.6988 H 1 UNK1 0.0599 45 H7 2.5484 5.7933 -2.5552 H 1 UNK1 0.0599 46 H8 4.1547 6.1589 -2.0105 H 1 UNK1 0.0599 47 H9 4.3365 7.9372 -3.7063 H 1 UNK1 0.0720 48 H10 2.7003 7.6140 -4.2279 H 1 UNK1 0.0720 49 H11 2.9388 8.1878 -6.0726 H 1 UNK1 0.0655 50 H12 2.7732 8.3169 -8.4910 H 1 UNK1 0.0633 51 H13 4.9150 4.7227 -8.8441 H 1 UNK1 0.0648 52 H14 2.7058 10.0095 -0.1939 H 1 UNK1 0.0599 53 H15 2.4796 9.5656 1.4685 H 1 UNK1 0.0599 54 H16 0.1988 10.5154 1.4114 H 1 UNK1 0.0720 55 H17 0.4168 10.9435 -0.2647 H 1 UNK1 0.0720 56 H18 -1.0930 12.4307 0.7883 H 1 UNK1 0.0655 57 H19 -2.1362 14.5406 0.1860 H 1 UNK1 0.0633 58 H20 1.6352 16.3925 0.0732 H 1 UNK1 0.0648 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 18 19 ar 8 19 20 ar 9 18 23 ar 10 22 23 ar 11 21 22 ar 12 20 21 ar 13 30 31 ar 14 31 32 ar 15 30 35 ar 16 34 35 ar 17 33 34 ar 18 32 33 ar 19 3 9 1 20 9 10 1 21 10 11 1 22 11 12 1 23 12 13 1 24 13 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 29 30 1 29 33 37 1 30 35 36 1 31 13 14 1 32 14 15 1 33 15 16 1 34 16 17 1 35 17 18 1 36 21 25 1 37 23 24 1 38 4 8 1 39 6 7 1 40 1 38 1 41 2 39 1 42 5 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 19 49 1 52 20 50 1 53 22 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 31 56 1 59 32 57 1 60 34 58 1 @MOLECULE FDBD02595 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4699 1.7322 -0.0061 C.3 1 UNK1 -0.0495 2 C1 2.1826 0.2456 -0.1768 C.3 1 UNK1 0.0106 3 C2 0.6940 0.0223 -0.4548 C.3 1 UNK1 -0.0495 4 N 2.9308 -0.3370 -1.2884 N.3 1 UNK1 -0.2364 5 P 4.7108 -0.3370 -1.2884 P.3 1 UNK1 0.2943 6 S 4.7412 -1.9944 -0.1253 S.2 1 UNK1 0.0222 7 O 4.6836 -0.6190 -2.9111 O.3 1 UNK1 -0.3143 8 C3 4.7626 -1.9251 -3.4474 C.3 1 UNK1 0.0455 9 O1 6.4078 -0.3370 -1.2884 O.3 1 UNK1 -0.4330 10 C4 7.1546 0.7523 -0.9316 C.ar 1 UNK1 0.1470 11 C5 8.3866 0.4235 -0.3482 C.ar 1 UNK1 -0.0167 12 C6 9.2718 1.4256 0.0496 C.ar 1 UNK1 -0.0398 13 C7 8.9295 2.7582 -0.1369 C.ar 1 UNK1 0.0426 14 C8 7.7155 3.0987 -0.7322 C.ar 1 UNK1 -0.0215 15 C9 6.8323 2.0933 -1.1436 C.ar 1 UNK1 0.0843 16 Cl 5.4049 2.6015 -1.9694 Cl 1 UNK1 -0.0797 17 Cl1 10.0161 3.9999 0.3520 Cl 1 UNK1 -0.0835 18 H 3.5126 1.8740 0.1875 H 1 UNK1 0.0245 19 H1 1.8996 2.1137 0.8150 H 1 UNK1 0.0245 20 H2 2.1992 2.2528 -0.9008 H 1 UNK1 0.0245 21 H3 2.4812 -0.2278 0.7352 H 1 UNK1 0.0459 22 H4 0.4257 0.5061 -1.3707 H 1 UNK1 0.0245 23 H5 0.1161 0.4316 0.3473 H 1 UNK1 0.0245 24 H6 0.4997 -1.0268 -0.5353 H 1 UNK1 0.0245 25 H7 2.6399 0.1630 -2.1285 H 1 UNK1 0.1324 26 H8 4.7276 -1.8747 -4.5156 H 1 UNK1 0.0529 27 H9 3.9390 -2.5076 -3.0906 H 1 UNK1 0.0529 28 H10 5.6810 -2.3812 -3.1418 H 1 UNK1 0.0529 29 H11 8.6404 -0.5675 -0.2121 H 1 UNK1 0.0655 30 H12 10.1763 1.1778 0.4802 H 1 UNK1 0.0633 31 H13 7.4681 4.0912 -0.8695 H 1 UNK1 0.0648 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 5 9 1 11 9 10 1 12 13 17 1 13 15 16 1 14 5 7 1 15 7 8 1 16 5 6 2 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 4 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 14 31 1 @MOLECULE FDBD02596 60 59 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9813 2.2402 1.3382 C.3 1 UNK1 -0.0653 2 C1 4.3109 2.9038 1.6557 C.3 1 UNK1 -0.0559 3 C2 5.2319 3.0369 0.4427 C.3 1 UNK1 -0.0530 4 C3 4.7068 3.9916 -0.6433 C.3 1 UNK1 -0.0497 5 C4 5.7088 4.2497 -1.8048 C.3 1 UNK1 -0.0326 6 C5 6.9797 4.9985 -1.3439 C.3 1 UNK1 -0.0526 7 C6 6.7059 6.3851 -0.7702 C.3 1 UNK1 -0.0650 8 C7 6.0702 2.9176 -2.4837 C.3 1 UNK1 0.0273 9 P 6.9160 2.9688 -4.0621 P.3 1 UNK1 0.2053 10 O 7.2686 4.3406 -4.5588 O.2 1 UNK1 -0.2908 11 C8 8.3315 1.8503 -3.9984 C.3 1 UNK1 0.0273 12 C9 8.3764 0.6675 -2.9997 C.3 1 UNK1 -0.0326 13 C10 7.1599 -0.2762 -3.1463 C.3 1 UNK1 -0.0526 14 C11 6.7597 -1.0269 -1.8771 C.3 1 UNK1 -0.0650 15 C12 9.7250 -0.0610 -3.2411 C.3 1 UNK1 -0.0497 16 C13 10.1850 -1.1668 -2.2883 C.3 1 UNK1 -0.0530 17 C14 10.7841 -0.7032 -0.9568 C.3 1 UNK1 -0.0559 18 C15 9.7984 -0.1873 0.0753 C.3 1 UNK1 -0.0653 19 O1 6.0146 2.1692 -5.1298 O.3 1 UNK1 -0.3277 20 C16 4.6203 2.3279 -5.2702 C.3 1 UNK1 0.0521 21 C17 4.0229 0.9591 -5.0018 C.3 1 UNK1 -0.0411 22 H 2.3908 2.1806 2.2285 H 1 UNK1 0.0230 23 H1 3.1559 1.2549 0.9594 H 1 UNK1 0.0230 24 H2 2.4609 2.8179 0.6031 H 1 UNK1 0.0230 25 H3 4.8121 2.3194 2.3988 H 1 UNK1 0.0263 26 H4 4.0943 3.8948 1.9963 H 1 UNK1 0.0263 27 H5 5.3555 2.0676 0.0067 H 1 UNK1 0.0265 28 H6 6.1523 3.4507 0.7983 H 1 UNK1 0.0265 29 H7 4.4780 4.9300 -0.1829 H 1 UNK1 0.0268 30 H8 3.8486 3.5219 -1.0765 H 1 UNK1 0.0268 31 H9 5.2249 4.8908 -2.5117 H 1 UNK1 0.0306 32 H10 7.6320 5.1048 -2.1854 H 1 UNK1 0.0265 33 H11 7.4148 4.4174 -0.5579 H 1 UNK1 0.0265 34 H12 6.2681 7.0036 -1.5257 H 1 UNK1 0.0230 35 H13 7.6249 6.8222 -0.4398 H 1 UNK1 0.0230 36 H14 6.0326 6.3022 0.0573 H 1 UNK1 0.0230 37 H15 5.1571 2.3796 -2.6312 H 1 UNK1 0.0367 38 H16 6.7784 2.4673 -1.8199 H 1 UNK1 0.0367 39 H17 9.1877 2.4567 -3.7886 H 1 UNK1 0.0367 40 H18 8.2785 1.3539 -4.9448 H 1 UNK1 0.0367 41 H19 8.3161 1.0230 -1.9923 H 1 UNK1 0.0306 42 H20 7.3918 -1.0001 -3.8994 H 1 UNK1 0.0265 43 H21 6.3282 0.3494 -3.3949 H 1 UNK1 0.0265 44 H22 7.5584 -1.6732 -1.5782 H 1 UNK1 0.0230 45 H23 5.8825 -1.6090 -2.0686 H 1 UNK1 0.0230 46 H24 6.5580 -0.3243 -1.0957 H 1 UNK1 0.0230 47 H25 10.4868 0.6904 -3.2312 H 1 UNK1 0.0268 48 H26 9.5578 -0.5847 -4.1591 H 1 UNK1 0.0268 49 H27 10.9265 -1.7479 -2.7957 H 1 UNK1 0.0265 50 H28 9.3004 -1.7111 -2.0313 H 1 UNK1 0.0265 51 H29 11.4788 0.0830 -1.1670 H 1 UNK1 0.0263 52 H30 11.2260 -1.5750 -0.5215 H 1 UNK1 0.0263 53 H31 9.3169 0.6917 -0.2995 H 1 UNK1 0.0230 54 H32 10.3197 0.0495 0.9792 H 1 UNK1 0.0230 55 H33 9.0636 -0.9393 0.2739 H 1 UNK1 0.0230 56 H34 4.3795 2.6524 -6.2610 H 1 UNK1 0.0561 57 H35 4.2367 3.0655 -4.5967 H 1 UNK1 0.0561 58 H36 4.4295 0.2507 -5.6930 H 1 UNK1 0.0252 59 H37 2.9605 1.0041 -5.1208 H 1 UNK1 0.0252 60 H38 4.2574 0.6573 -4.0024 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 8 1 6 8 9 1 7 9 19 1 8 19 20 1 9 20 21 1 10 9 11 1 11 11 12 1 12 12 15 1 13 15 16 1 14 16 17 1 15 17 18 1 16 12 13 1 17 13 14 1 18 9 10 2 19 5 6 1 20 6 7 1 21 1 22 1 22 1 23 1 23 1 24 1 24 2 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 4 29 1 29 4 30 1 30 5 31 1 31 6 32 1 32 6 33 1 33 7 34 1 34 7 35 1 35 7 36 1 36 8 37 1 37 8 38 1 38 11 39 1 39 11 40 1 40 12 41 1 41 13 42 1 42 13 43 1 43 14 44 1 44 14 45 1 45 14 46 1 46 15 47 1 47 15 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 18 53 1 53 18 54 1 54 18 55 1 55 20 56 1 56 20 57 1 57 21 58 1 58 21 59 1 59 21 60 1 @MOLECULE FDBD02597 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9150 -1.5089 0.1975 C.3 1 UNK1 -0.0411 2 C1 2.4203 -1.6653 0.1439 C.3 1 UNK1 0.0545 3 O 3.0040 -0.7253 1.0328 O.3 1 UNK1 -0.3019 4 P 4.7340 -0.7253 1.0328 P.3 1 UNK1 0.4137 5 O1 4.7924 0.5948 1.8207 O.2 1 UNK1 -0.2484 6 C2 4.7407 -2.1307 2.3582 C.2 1 UNK1 0.2962 7 N 4.6940 -1.7861 3.6008 N.2 1 UNK1 -0.2604 8 O2 4.8125 -3.4421 2.0588 O.2 1 UNK1 -0.4874 9 O3 6.4640 -0.7253 1.0328 O.3 1 UNK1 -0.3176 10 H 0.4595 -2.2118 -0.4683 H 1 UNK1 0.0252 11 H1 0.6490 -0.5151 -0.0965 H 1 UNK1 0.0252 12 H2 0.5730 -1.6893 1.1952 H 1 UNK1 0.0252 13 H3 2.7666 -1.4832 -0.8520 H 1 UNK1 0.0562 14 H4 2.6955 -2.6591 0.4296 H 1 UNK1 0.0562 15 H5 4.6412 -0.8341 3.8460 H 1 UNK1 0.1901 16 H6 4.8475 -3.7171 1.1637 H 1 UNK1 0.2940 17 H7 6.7873 -1.5106 0.5641 H 1 UNK1 0.2202 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 1 5 4 6 1 6 6 8 1 7 6 7 2 8 4 5 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 7 15 1 15 8 16 1 16 9 17 1 @MOLECULE FDBD02598 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7041 -3.1252 -5.0890 C.3 1 UNK1 0.0126 2 P 4.3973 -2.8339 -6.2525 P.3 1 UNK1 0.1995 3 O 3.6565 -4.0535 -6.7114 O.2 1 UNK1 -0.2913 4 C1 3.3701 -1.5094 -5.6536 C.3 1 UNK1 0.0295 5 C2 2.6960 -1.7005 -4.2960 C.3 1 UNK1 0.0044 6 C3 1.6685 -2.8351 -4.1844 C.3 1 UNK1 0.0165 7 C4 0.5338 -2.6843 -5.2070 C.2 1 UNK1 0.0894 8 O1 -0.0579 -1.6502 -5.4721 O.co2 1 UNK1 -0.5442 9 O2 0.1945 -3.8387 -5.8189 O.co2 1 UNK1 -0.5442 10 N 2.3181 -4.1614 -4.2524 N.4 1 UNK1 0.2249 11 O3 5.1646 -2.1672 -7.5065 O.3 1 UNK1 -0.3437 12 H 6.1642 -2.1948 -4.8291 H 1 UNK1 0.0328 13 H1 6.4337 -3.7738 -5.5271 H 1 UNK1 0.0328 14 H2 5.3027 -3.5828 -4.2090 H 1 UNK1 0.0328 15 H3 2.5970 -1.3511 -6.3762 H 1 UNK1 0.0366 16 H4 4.0394 -0.6865 -5.5130 H 1 UNK1 0.0366 17 H5 2.1961 -0.7865 -4.0518 H 1 UNK1 0.0329 18 H6 3.4863 -1.9732 -3.6282 H 1 UNK1 0.0329 19 H7 1.2137 -2.7618 -3.2186 H 1 UNK1 0.0915 20 H8 2.7666 -4.2741 -5.1615 H 1 UNK1 0.2001 21 H9 1.6161 -4.8907 -4.1269 H 1 UNK1 0.2001 22 H10 3.0198 -4.2345 -3.5157 H 1 UNK1 0.2001 23 H11 5.6441 -1.3779 -7.2097 H 1 UNK1 0.2176 @BOND 1 1 2 1 2 2 11 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 10 1 7 6 7 1 8 7 9 ar 9 7 8 ar 10 2 3 2 11 1 12 1 12 1 13 1 13 1 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 @MOLECULE FDBD02599 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1595 -3.9676 -2.5732 C.3 1 UNK1 0.0126 2 P 2.9192 -4.2711 -1.3402 P.3 1 UNK1 0.1995 3 O 2.7888 -5.7059 -0.9279 O.2 1 UNK1 -0.2913 4 C1 3.2176 -3.1440 0.0131 C.3 1 UNK1 0.0295 5 C2 2.0516 -2.8447 0.9590 C.3 1 UNK1 0.0044 6 C3 1.4725 -4.0240 1.7570 C.3 1 UNK1 0.0165 7 C4 0.6608 -4.9796 0.8734 C.2 1 UNK1 0.0894 8 O1 0.0185 -4.6567 -0.1189 O.co2 1 UNK1 -0.5442 9 O2 0.7588 -6.2710 1.2549 O.co2 1 UNK1 -0.5442 10 N 2.5363 -4.7353 2.5018 N.4 1 UNK1 0.2249 11 O3 1.5675 -3.7258 -2.0282 O.3 1 UNK1 -0.3437 12 H 4.1831 -2.9235 -2.8059 H 1 UNK1 0.0328 13 H1 3.9279 -4.5248 -3.4568 H 1 UNK1 0.0328 14 H2 5.1152 -4.2716 -2.2001 H 1 UNK1 0.0328 15 H3 3.5334 -2.2132 -0.4097 H 1 UNK1 0.0366 16 H4 3.9418 -3.6406 0.6245 H 1 UNK1 0.0366 17 H5 1.2578 -2.4335 0.3711 H 1 UNK1 0.0329 18 H6 2.4583 -2.1858 1.6975 H 1 UNK1 0.0329 19 H7 0.7885 -3.6177 2.4726 H 1 UNK1 0.0915 20 H8 3.2046 -5.1340 1.8424 H 1 UNK1 0.2001 21 H9 2.1206 -5.4824 3.0581 H 1 UNK1 0.2001 22 H10 3.0166 -4.0795 3.1180 H 1 UNK1 0.2001 23 H11 1.6859 -2.7972 -2.2822 H 1 UNK1 0.2176 @BOND 1 1 2 1 2 2 11 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 10 1 7 6 7 1 8 7 9 ar 9 7 8 ar 10 2 3 2 11 1 12 1 12 1 13 1 13 1 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 @MOLECULE FDBD02600 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0007 -0.4722 -0.4158 C.3 1 UNK1 0.0073 2 C1 0.4668 -0.1909 -1.8393 C.2 1 UNK1 0.0863 3 O 0.6119 -1.0128 -2.7283 O.co2 1 UNK1 -0.5444 4 O1 0.6500 1.1270 -2.0887 O.co2 1 UNK1 -0.5444 5 N 0.8153 0.2811 0.5518 N.4 1 UNK1 0.2363 6 C2 0.4295 0.0073 1.9460 C.3 1 UNK1 0.0198 7 P -1.1195 0.8352 2.3208 P.3 1 UNK1 0.1538 8 O2 -2.3840 0.3032 1.7341 O.2 1 UNK1 -0.4553 9 O3 -1.2028 0.9355 3.9192 O.3 1 UNK1 -0.3540 10 O4 -0.8921 2.3771 1.9315 O.3 1 UNK1 -0.3540 11 H -1.0250 -0.1789 -0.3168 H 1 UNK1 0.0878 12 H1 0.1035 -1.5184 -0.2170 H 1 UNK1 0.0878 13 H2 0.7010 1.2783 0.3703 H 1 UNK1 0.2022 14 H3 1.7853 -0.0118 0.4347 H 1 UNK1 0.2022 15 H4 1.1931 0.3674 2.6034 H 1 UNK1 0.0893 16 H5 0.3081 -1.0475 2.0789 H 1 UNK1 0.0893 @BOND 1 1 5 1 2 5 6 1 3 6 7 1 4 7 10 1 5 7 9 1 6 7 8 2 7 1 2 1 8 2 4 ar 9 2 3 ar 10 1 11 1 11 1 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBD02601 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0537 -0.4657 -4.1529 C.3 1 UNK1 -0.0632 2 C1 1.5088 -0.7301 -3.8026 C.3 1 UNK1 -0.0319 3 C2 2.3418 0.5458 -3.8439 C.3 1 UNK1 0.0551 4 O 3.7032 0.2180 -3.5887 O.3 1 UNK1 -0.3234 5 P 4.8045 1.4195 -3.5760 P.3 1 UNK1 0.2296 6 S 4.5651 2.6677 -2.0979 S.2 1 UNK1 0.0032 7 O1 6.1552 0.5244 -3.4498 O.3 1 UNK1 -0.3234 8 C3 6.5132 -0.1075 -2.2364 C.3 1 UNK1 0.0551 9 C4 7.6156 -1.1261 -2.5180 C.3 1 UNK1 -0.0319 10 C5 8.7925 -0.5264 -3.2781 C.3 1 UNK1 -0.0632 11 S1 4.9270 2.1724 -5.5361 S.3 1 UNK1 -0.0646 12 C6 5.1739 0.6420 -6.4689 C.3 1 UNK1 0.0789 13 C7 5.5623 0.9246 -7.9088 C.2 1 UNK1 0.2261 14 O2 4.6906 1.3025 -8.6987 O.2 1 UNK1 -0.2747 15 N 6.8885 0.7248 -8.3209 N.am 1 UNK1 -0.2980 16 C8 7.1195 0.7321 -9.7687 C.3 1 UNK1 0.0150 17 C9 8.5311 1.1461 -10.1668 C.3 1 UNK1 -0.0371 18 C10 9.5846 0.3646 -9.3972 C.3 1 UNK1 -0.0500 19 C11 9.3463 0.5281 -7.9021 C.3 1 UNK1 -0.0345 20 C12 7.9293 0.1047 -7.4794 C.3 1 UNK1 0.0232 21 C13 7.7904 -1.4227 -7.4582 C.3 1 UNK1 -0.0464 22 H -0.4952 -1.3833 -4.1127 H 1 UNK1 0.0230 23 H1 -0.0069 -0.0568 -5.1398 H 1 UNK1 0.0230 24 H2 -0.3611 0.2291 -3.4528 H 1 UNK1 0.0230 25 H3 1.9123 -1.4300 -4.5042 H 1 UNK1 0.0285 26 H4 1.5457 -1.1193 -2.8066 H 1 UNK1 0.0285 27 H5 1.9909 1.2278 -3.0978 H 1 UNK1 0.0564 28 H6 2.2543 1.0040 -4.8069 H 1 UNK1 0.0564 29 H7 5.6601 -0.6054 -1.8250 H 1 UNK1 0.0564 30 H8 6.8628 0.6221 -1.5361 H 1 UNK1 0.0564 31 H9 7.2035 -1.9240 -3.0998 H 1 UNK1 0.0285 32 H10 7.9835 -1.4722 -1.5747 H 1 UNK1 0.0285 33 H11 8.4579 -0.1693 -4.2296 H 1 UNK1 0.0230 34 H12 9.5430 -1.2753 -3.4220 H 1 UNK1 0.0230 35 H13 9.2029 0.2865 -2.7163 H 1 UNK1 0.0230 36 H14 4.2647 0.0779 -6.4583 H 1 UNK1 0.0476 37 H15 5.9684 0.0927 -6.0085 H 1 UNK1 0.0476 38 H16 6.4290 1.4158 -10.2166 H 1 UNK1 0.0465 39 H17 6.9826 -0.2727 -10.1101 H 1 UNK1 0.0465 40 H18 8.6627 0.9674 -11.2135 H 1 UNK1 0.0280 41 H19 8.6516 2.1841 -9.9369 H 1 UNK1 0.0280 42 H20 9.5210 -0.6714 -9.6573 H 1 UNK1 0.0266 43 H21 10.5568 0.7358 -9.6462 H 1 UNK1 0.0266 44 H22 10.0558 -0.0742 -7.3741 H 1 UNK1 0.0283 45 H23 9.4579 1.5661 -7.6677 H 1 UNK1 0.0283 46 H24 7.7794 0.4644 -6.4829 H 1 UNK1 0.0498 47 H25 7.9365 -1.8079 -8.4457 H 1 UNK1 0.0248 48 H26 6.8127 -1.6872 -7.1132 H 1 UNK1 0.0248 49 H27 8.5252 -1.8386 -6.8009 H 1 UNK1 0.0248 @BOND 1 15 20 1 2 15 16 1 3 19 20 1 4 18 19 1 5 17 18 1 6 16 17 1 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 11 1 12 11 12 1 13 12 13 1 14 13 15 am 15 20 21 1 16 13 14 2 17 5 7 1 18 7 8 1 19 8 9 1 20 9 10 1 21 5 6 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 10 35 1 36 12 36 1 37 12 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE FDBD02602 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7140 1.8610 -0.8590 C.3 1 UNK1 -0.0495 2 C1 2.1496 2.3646 -1.0713 C.3 1 UNK1 0.0106 3 C2 2.2735 3.7521 -0.4455 C.3 1 UNK1 -0.0495 4 N 3.0454 1.3316 -0.5222 N.3 1 UNK1 -0.2364 5 P 4.8254 1.3316 -0.5222 P.3 1 UNK1 0.2944 6 S 4.8475 1.3587 -2.5469 S.2 1 UNK1 0.0222 7 O 4.8847 2.8382 0.1328 O.3 1 UNK1 -0.3143 8 C3 4.9619 2.8995 1.5445 C.3 1 UNK1 0.0455 9 O1 6.5224 1.3316 -0.5222 O.3 1 UNK1 -0.4318 10 C4 7.3295 0.2071 -0.5745 C.ar 1 UNK1 0.1617 11 C5 8.7079 0.5010 -0.6381 C.ar 1 UNK1 -0.0058 12 C6 9.2071 1.9215 -0.5661 C.3 1 UNK1 -0.0362 13 C7 9.6469 -0.5349 -0.8235 C.ar 1 UNK1 -0.0523 14 C8 9.2524 -1.8729 -0.9095 C.ar 1 UNK1 -0.0478 15 C9 10.2580 -2.9576 -1.1615 C.3 1 UNK1 -0.0396 16 C10 7.8968 -2.1763 -0.8083 C.ar 1 UNK1 -0.0249 17 C11 6.9527 -1.1479 -0.6270 C.ar 1 UNK1 0.1685 18 N1 5.5949 -1.6013 -0.4062 N.pl3 1 UNK1 0.0601 19 O2 5.1260 -2.4426 -1.1788 O.2 1 UNK1 -0.1260 20 O3 4.9933 -1.1048 0.5573 O.2 1 UNK1 -0.1260 21 H 0.6096 0.8882 -1.2922 H 1 UNK1 0.0245 22 H1 0.0268 2.5351 -1.3261 H 1 UNK1 0.0245 23 H2 0.5057 1.8089 0.1892 H 1 UNK1 0.0245 24 H3 2.4231 2.4987 -2.0970 H 1 UNK1 0.0459 25 H4 2.0137 3.7003 0.5912 H 1 UNK1 0.0245 26 H5 1.6127 4.4291 -0.9454 H 1 UNK1 0.0245 27 H6 3.2809 4.0990 -0.5438 H 1 UNK1 0.0245 28 H7 2.7847 0.4744 -1.0097 H 1 UNK1 0.1324 29 H8 4.9950 3.9227 1.8558 H 1 UNK1 0.0529 30 H9 5.8468 2.3972 1.8755 H 1 UNK1 0.0529 31 H10 4.1023 2.4249 1.9697 H 1 UNK1 0.0529 32 H11 8.3788 2.5839 -0.4243 H 1 UNK1 0.0279 33 H12 9.7101 2.1694 -1.4774 H 1 UNK1 0.0279 34 H13 9.8867 2.0195 0.2545 H 1 UNK1 0.0279 35 H14 10.6489 -0.2993 -0.8974 H 1 UNK1 0.0624 36 H15 9.7609 -3.9046 -1.1924 H 1 UNK1 0.0278 37 H16 10.9835 -2.9611 -0.3750 H 1 UNK1 0.0278 38 H17 10.7467 -2.7806 -2.0968 H 1 UNK1 0.0278 39 H18 7.5836 -3.1579 -0.8664 H 1 UNK1 0.0644 @BOND 1 10 17 ar 2 10 11 ar 3 16 17 ar 4 14 16 ar 5 13 14 ar 6 11 13 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 5 9 1 11 9 10 1 12 14 15 1 13 11 12 1 14 17 18 1 15 18 20 2 16 18 19 2 17 5 7 1 18 7 8 1 19 5 6 2 20 2 3 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 3 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 8 29 1 30 8 30 1 31 8 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 @MOLECULE FDBD02603 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5239 1.4407 -0.2948 C.3 1 UNK1 -0.0516 2 C1 -0.2670 -0.0620 -0.1651 C.3 1 UNK1 0.0402 3 C2 0.4615 -0.3432 1.1506 C.3 1 UNK1 -0.0516 4 C3 -1.6013 -0.8106 -0.1794 C.3 1 UNK1 -0.0516 5 C4 0.5827 -0.5277 -1.3193 C.ar 1 UNK1 0.2246 6 N 1.0310 0.2250 -2.2695 N.ar 1 UNK1 -0.1264 7 N1 1.7747 -0.5819 -3.1432 N.ar 1 UNK1 -0.1606 8 C5 2.4364 -0.1660 -4.3073 C.ar 1 UNK1 0.0907 9 C6 3.7868 0.1545 -4.2617 C.ar 1 UNK1 -0.0329 10 C7 4.4382 0.5645 -5.4076 C.ar 1 UNK1 -0.0383 11 C8 3.7436 0.6565 -6.6067 C.ar 1 UNK1 0.0363 12 C9 2.3934 0.3362 -6.6535 C.ar 1 UNK1 -0.0200 13 C10 1.7424 -0.0801 -5.5082 C.ar 1 UNK1 0.0683 14 Cl 0.0543 -0.4812 -5.5660 Cl 1 UNK1 -0.0813 15 N2 4.4051 1.0730 -7.7691 N.am 1 UNK1 -0.2693 16 C11 3.7587 1.8295 -8.6780 C.2 1 UNK1 0.3060 17 O 2.5776 2.0787 -8.5321 O.2 1 UNK1 -0.2523 18 N3 4.4214 2.3099 -9.7488 N.am 1 UNK1 -0.2915 19 C12 3.7188 3.1323 -10.7368 C.3 1 UNK1 0.0043 20 C13 5.8445 2.0097 -9.9246 C.3 1 UNK1 0.0043 21 C14 1.7305 -1.8366 -2.6461 C.ar 1 UNK1 0.4429 22 O1 2.2593 -2.8221 -3.1260 O.2 1 UNK1 -0.2206 23 O2 0.9995 -1.7936 -1.5199 O.2 1 UNK1 -0.3916 24 H 0.4266 1.9741 -0.2846 H 1 UNK1 0.0240 25 H1 -1.0429 1.6411 -1.2321 H 1 UNK1 0.0240 26 H2 -1.1385 1.7776 0.5400 H 1 UNK1 0.0240 27 H3 -0.1531 -0.0063 1.9854 H 1 UNK1 0.0240 28 H4 0.6445 -1.4137 1.2430 H 1 UNK1 0.0240 29 H5 1.4121 0.1902 1.1608 H 1 UNK1 0.0240 30 H6 -2.1203 -0.6103 -1.1168 H 1 UNK1 0.0240 31 H7 -1.4182 -1.8811 -0.0870 H 1 UNK1 0.0240 32 H8 -2.2158 -0.4737 0.6554 H 1 UNK1 0.0240 33 H9 4.3273 0.0835 -3.3294 H 1 UNK1 0.0640 34 H10 5.4884 0.8140 -5.3715 H 1 UNK1 0.0637 35 H11 1.8531 0.4085 -7.5858 H 1 UNK1 0.0651 36 H12 5.3285 0.8169 -7.9198 H 1 UNK1 0.1564 37 H13 3.3217 4.0237 -10.2512 H 1 UNK1 0.0429 38 H14 4.4126 3.4261 -11.5244 H 1 UNK1 0.0429 39 H15 2.8992 2.5588 -11.1699 H 1 UNK1 0.0429 40 H16 5.9536 1.0896 -10.4986 H 1 UNK1 0.0429 41 H17 6.3257 2.8297 -10.4577 H 1 UNK1 0.0429 42 H18 6.3132 1.8866 -8.9482 H 1 UNK1 0.0429 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 30 1 12 4 31 1 13 4 32 1 14 5 23 ar 15 5 6 ar 16 6 7 ar 17 7 8 1 18 7 21 ar 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 34 1 25 11 12 ar 26 11 15 1 27 12 13 ar 28 12 35 1 29 13 14 1 30 15 16 am 31 15 36 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 20 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 20 42 1 42 21 22 2 43 21 23 ar @MOLECULE FDBD02604 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3037 0.1337 0.0219 C.3 1 UNK1 0.1509 2 N 2.7347 -0.0013 -0.0488 N.am 1 UNK1 0.0044 3 C1 3.5981 1.0245 -0.3127 C.2 1 UNK1 0.7184 4 O 3.2638 2.1815 -0.5273 O.2 1 UNK1 -0.1492 5 N1 4.8840 0.5014 -0.2851 N.am 1 UNK1 0.1652 6 C2 6.1483 1.0696 -0.4764 C.ar 1 UNK1 0.2647 7 C3 6.2988 2.4305 -0.7660 C.ar 1 UNK1 0.0154 8 C4 7.5697 2.9856 -0.9552 C.ar 1 UNK1 -0.0356 9 C5 8.7097 2.1861 -0.8577 C.ar 1 UNK1 0.0597 10 C6 8.5732 0.8260 -0.5693 C.ar 1 UNK1 0.0656 11 C7 7.2998 0.2739 -0.3804 C.ar 1 UNK1 0.0336 12 Cl 9.9341 -0.2306 -0.4319 Cl 1 UNK1 -0.0818 13 Cl1 10.2447 2.9367 -1.1031 Cl 1 UNK1 -0.0820 14 O1 4.7730 -0.8833 0.0125 O.3 1 UNK1 -0.1137 15 C8 3.4323 -1.1428 0.1530 C.2 1 UNK1 0.6587 16 O2 2.9819 -2.2454 0.4209 O.2 1 UNK1 -0.1736 17 H 0.8661 -0.8176 0.2419 H 1 UNK1 0.0992 18 H1 0.9321 0.4888 -0.9166 H 1 UNK1 0.0992 19 H2 1.0488 0.8304 0.7930 H 1 UNK1 0.0992 20 H3 5.4633 3.0316 -0.8409 H 1 UNK1 0.0685 21 H4 7.6644 3.9910 -1.1678 H 1 UNK1 0.0635 22 H5 7.2074 -0.7317 -0.1677 H 1 UNK1 0.0700 @BOND 1 7 8 ar 2 8 9 ar 3 6 7 ar 4 6 11 ar 5 10 11 ar 6 9 10 ar 7 2 15 am 8 2 3 am 9 14 15 1 10 5 14 1 11 3 5 am 12 1 2 1 13 5 6 1 14 9 13 1 15 10 12 1 16 3 4 2 17 15 16 2 18 1 17 1 19 1 18 1 20 1 19 1 21 7 20 1 22 8 21 1 23 11 22 1 @MOLECULE FDBD02605 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5739 -1.3172 3.5827 C.1 1 UNK1 -0.1158 2 C1 4.2298 -0.9560 2.6404 C.1 1 UNK1 -0.0648 3 C2 5.0492 -0.5191 1.5044 C.3 1 UNK1 0.1497 4 O 4.9479 -1.4856 0.4563 O.3 1 UNK1 -0.4779 5 C3 5.9530 -1.4947 -0.4758 C.ar 1 UNK1 0.1465 6 C4 6.7339 -0.3725 -0.7886 C.ar 1 UNK1 0.0567 7 C5 7.7887 -0.4210 -1.7272 C.ar 1 UNK1 0.2619 8 C6 8.0138 -1.6553 -2.3774 C.ar 1 UNK1 0.1159 9 C7 7.2076 -2.7702 -2.0983 C.ar 1 UNK1 -0.0150 10 C8 6.1831 -2.6892 -1.1594 C.ar 1 UNK1 0.0844 11 Cl 5.2319 -4.1003 -0.8634 Cl 1 UNK1 -0.0797 12 Cl1 9.2100 -1.9236 -3.6036 Cl 1 UNK1 -0.0766 13 N 8.5605 0.7546 -1.9505 N.am 1 UNK1 0.0584 14 C9 8.3080 2.0534 -1.5367 C.2 1 UNK1 0.6316 15 O1 7.3551 2.5256 -0.9384 O.2 1 UNK1 -0.1752 16 O2 9.3744 2.8008 -1.9399 O.3 1 UNK1 -0.3499 17 C10 10.1865 1.9222 -2.5525 C.2 1 UNK1 0.2741 18 C11 11.4947 2.4305 -3.1091 C.3 1 UNK1 0.0445 19 C12 11.5964 3.9595 -3.0008 C.3 1 UNK1 -0.0514 20 C13 12.6393 1.7906 -2.3130 C.3 1 UNK1 -0.0514 21 C14 11.5905 2.0260 -4.5861 C.3 1 UNK1 -0.0514 22 N1 9.7660 0.6981 -2.5862 N.2 1 UNK1 0.0424 23 H 3.0322 -1.6155 4.3609 H 1 UNK1 0.1229 24 H1 6.0701 -0.4298 1.8122 H 1 UNK1 0.0837 25 H2 4.7028 0.4307 1.1539 H 1 UNK1 0.0837 26 H3 6.5305 0.5219 -0.3156 H 1 UNK1 0.0722 27 H4 7.3763 -3.6592 -2.5945 H 1 UNK1 0.0650 28 H5 10.7996 4.4101 -3.5549 H 1 UNK1 0.0240 29 H6 12.5353 4.2836 -3.3987 H 1 UNK1 0.0240 30 H7 11.5251 4.2498 -1.9734 H 1 UNK1 0.0240 31 H8 12.5723 0.7252 -2.3857 H 1 UNK1 0.0240 32 H9 12.5669 2.0833 -1.2864 H 1 UNK1 0.0240 33 H10 13.5771 2.1170 -2.7116 H 1 UNK1 0.0240 34 H11 11.5204 0.9616 -4.6697 H 1 UNK1 0.0240 35 H12 12.5272 2.3542 -4.9858 H 1 UNK1 0.0240 36 H13 10.7907 2.4801 -5.1329 H 1 UNK1 0.0240 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 13 22 1 8 13 14 am 9 17 22 2 10 16 17 1 11 14 16 1 12 1 2 3 13 2 3 1 14 3 4 1 15 4 5 1 16 7 13 1 17 17 18 1 18 18 21 1 19 18 20 1 20 18 19 1 21 14 15 2 22 8 12 1 23 10 11 1 24 1 23 1 25 3 24 1 26 3 25 1 27 6 26 1 28 9 27 1 29 19 28 1 30 19 29 1 31 19 30 1 32 20 31 1 33 20 32 1 34 20 33 1 35 21 34 1 36 21 35 1 37 21 36 1 @MOLECULE FDBD02606 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0628 -0.9725 -2.0290 C.3 1 UNK1 -0.0281 2 C1 7.4784 0.4975 -1.9640 C.3 1 UNK1 0.0947 3 C2 7.1657 1.0288 -0.5604 C.3 1 UNK1 -0.0281 4 O 8.8790 0.5155 -2.2827 O.3 1 UNK1 -0.4877 5 C3 9.5831 1.6864 -2.2500 C.ar 1 UNK1 0.1455 6 C4 8.9925 2.9535 -2.2572 C.ar 1 UNK1 0.0567 7 C5 9.7297 4.1327 -2.0290 C.ar 1 UNK1 0.2619 8 C6 11.1358 4.0054 -1.9615 C.ar 1 UNK1 0.1159 9 C7 11.7456 2.7448 -2.0524 C.ar 1 UNK1 -0.0150 10 C8 10.9737 1.5934 -2.1750 C.ar 1 UNK1 0.0843 11 Cl 11.7831 0.0673 -2.2105 Cl 1 UNK1 -0.0797 12 Cl1 12.2481 5.3250 -1.7906 Cl 1 UNK1 -0.0766 13 N 9.0158 5.3490 -1.8175 N.am 1 UNK1 0.0584 14 C9 7.6453 5.5694 -1.7951 C.2 1 UNK1 0.6316 15 O1 6.7081 4.8231 -2.0444 O.2 1 UNK1 -0.1752 16 O2 7.4693 6.8622 -1.3964 O.3 1 UNK1 -0.3499 17 C10 8.7153 7.3181 -1.1838 C.2 1 UNK1 0.2741 18 C11 8.8936 8.7406 -0.7117 C.3 1 UNK1 0.0445 19 C12 9.6961 8.7327 0.5975 C.3 1 UNK1 -0.0514 20 C13 9.6657 9.5040 -1.7953 C.3 1 UNK1 -0.0514 21 C14 7.5437 9.4293 -0.4665 C.3 1 UNK1 -0.0514 22 N1 9.6684 6.4742 -1.4126 N.2 1 UNK1 0.0424 23 H 7.2743 -1.3602 -3.0036 H 1 UNK1 0.0265 24 H1 6.0144 -1.0558 -1.8318 H 1 UNK1 0.0265 25 H2 7.6088 -1.5302 -1.2971 H 1 UNK1 0.0265 26 H3 6.9536 1.1307 -2.6486 H 1 UNK1 0.0727 27 H4 7.6686 0.4282 0.1685 H 1 UNK1 0.0265 28 H5 6.1102 0.9870 -0.3902 H 1 UNK1 0.0265 29 H6 7.5001 2.0420 -0.4799 H 1 UNK1 0.0265 30 H7 7.9789 3.0281 -2.4363 H 1 UNK1 0.0722 31 H8 12.7747 2.6710 -2.0281 H 1 UNK1 0.0650 32 H9 9.1505 8.1985 1.3471 H 1 UNK1 0.0240 33 H10 9.8575 9.7391 0.9230 H 1 UNK1 0.0240 34 H11 10.6396 8.2549 0.4347 H 1 UNK1 0.0240 35 H12 9.0996 9.5044 -2.7033 H 1 UNK1 0.0240 36 H13 10.6091 9.0279 -1.9634 H 1 UNK1 0.0240 37 H14 9.8270 10.5121 -1.4751 H 1 UNK1 0.0240 38 H15 6.9780 9.4389 -1.3747 H 1 UNK1 0.0240 39 H16 7.7103 10.4344 -0.1394 H 1 UNK1 0.0240 40 H17 7.0019 8.8947 0.2855 H 1 UNK1 0.0240 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 13 22 1 8 13 14 am 9 17 22 2 10 16 17 1 11 14 16 1 12 1 2 1 13 2 4 1 14 4 5 1 15 7 13 1 16 17 18 1 17 18 21 1 18 18 20 1 19 18 19 1 20 14 15 2 21 8 12 1 22 10 11 1 23 2 3 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 6 30 1 32 9 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE FDBD02607 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7143 -2.3212 -0.5437 C.3 1 UNK1 -0.0307 2 C1 1.9555 -2.2625 -1.4147 C.3 1 UNK1 0.0868 3 O 3.0850 -2.0579 -0.5677 O.3 1 UNK1 -0.4907 4 C2 4.3201 -1.9864 -1.1573 C.ar 1 UNK1 0.1401 5 C3 4.5413 -2.0383 -2.5362 C.ar 1 UNK1 0.0002 6 C4 5.8384 -1.9506 -3.0585 C.ar 1 UNK1 0.0493 7 C5 6.9489 -1.8100 -2.2135 C.ar 1 UNK1 -0.0061 8 C6 6.7223 -1.7596 -0.8265 C.ar 1 UNK1 -0.0337 9 C7 5.4252 -1.8442 -0.3063 C.ar 1 UNK1 0.0829 10 Cl 5.2375 -1.7684 1.4113 Cl 1 UNK1 -0.0797 11 C8 8.3617 -1.7423 -2.7361 C.3 1 UNK1 0.0986 12 S 9.0587 -3.3921 -2.7293 S.O2 1 UNK1 0.0173 13 O1 9.3294 -3.7820 -1.3558 O.2 1 UNK1 -0.1678 14 O2 8.3487 -4.2707 -3.6380 O.2 1 UNK1 -0.1678 15 C9 10.6780 -3.1266 -3.4380 C.2 1 UNK1 0.1960 16 N 10.7189 -2.5015 -4.5797 N.2 1 UNK1 -0.0695 17 O3 12.0777 -2.3881 -4.9596 O.2 1 UNK1 -0.3861 18 C10 12.8817 -2.6042 -3.7904 C.3 1 UNK1 0.1399 19 C11 14.1847 -3.2800 -4.2026 C.3 1 UNK1 -0.0222 20 C12 13.1590 -1.2457 -3.1428 C.3 1 UNK1 -0.0222 21 C13 12.0295 -3.5069 -2.9255 C.3 1 UNK1 0.0520 22 Cl1 6.0010 -1.9990 -4.7782 Cl 1 UNK1 -0.0831 23 H -0.1469 -2.4745 -1.1599 H 1 UNK1 0.0262 24 H1 0.6105 -1.4007 -0.0082 H 1 UNK1 0.0262 25 H2 0.8041 -3.1299 0.1512 H 1 UNK1 0.0262 26 H3 1.8725 -1.4531 -2.1096 H 1 UNK1 0.0694 27 H4 2.0654 -3.1744 -1.9635 H 1 UNK1 0.0694 28 H5 3.7395 -2.1425 -3.1775 H 1 UNK1 0.0669 29 H6 7.5230 -1.6589 -0.1833 H 1 UNK1 0.0637 30 H7 8.9467 -1.1021 -2.1094 H 1 UNK1 0.0555 31 H8 8.3628 -1.3511 -3.7320 H 1 UNK1 0.0555 32 H9 13.9688 -4.2266 -4.6524 H 1 UNK1 0.0269 33 H10 14.7988 -3.4273 -3.3389 H 1 UNK1 0.0269 34 H11 14.7009 -2.6604 -4.9058 H 1 UNK1 0.0269 35 H12 12.2331 -0.7891 -2.8614 H 1 UNK1 0.0269 36 H13 13.6699 -0.6156 -3.8405 H 1 UNK1 0.0269 37 H14 13.7678 -1.3825 -2.2736 H 1 UNK1 0.0269 38 H15 12.1398 -3.2843 -1.8847 H 1 UNK1 0.0382 39 H16 12.2637 -4.5494 -2.9827 H 1 UNK1 0.0382 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 17 18 1 8 18 21 1 9 16 17 1 10 15 16 2 11 15 21 1 12 1 2 1 13 2 3 1 14 3 4 1 15 6 22 1 16 7 11 1 17 11 12 1 18 12 15 1 19 18 20 1 20 18 19 1 21 12 14 2 22 12 13 2 23 9 10 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 5 28 1 30 8 29 1 31 11 30 1 32 11 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 @MOLECULE FDBD02608 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0531 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0230 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0531 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0531 5 C4 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 0.1445 6 C5 1.9870 -0.2334 -1.5928 C.ar 1 UNK1 0.0230 7 C6 2.1440 -0.9181 -2.8271 C.ar 1 UNK1 0.1691 8 N 3.2937 -0.9706 -3.6153 N.am 1 UNK1 -0.2514 9 C7 4.4099 -0.3253 -3.2227 C.2 1 UNK1 0.3071 10 O 4.4147 0.3026 -2.1816 O.2 1 UNK1 -0.2523 11 N1 5.5207 -0.3759 -3.9843 N.am 1 UNK1 -0.2915 12 C8 6.7340 0.3255 -3.5575 C.3 1 UNK1 0.0043 13 C9 5.5149 -1.1325 -5.2388 C.3 1 UNK1 0.0043 14 N2 0.9952 -1.4899 -3.0760 N.ar 1 UNK1 -0.0627 15 O1 0.1907 -1.2662 -2.2015 O.2 1 UNK1 -0.3573 16 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0239 17 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0239 18 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0239 19 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0239 20 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0239 21 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0239 22 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0239 23 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0239 24 H8 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0239 25 H9 2.7193 0.3561 -1.0612 H 1 UNK1 0.0688 26 H10 3.2898 -1.4715 -4.4459 H 1 UNK1 0.1579 27 H11 7.3430 -0.3407 -2.9464 H 1 UNK1 0.0429 28 H12 7.3024 0.6349 -4.4346 H 1 UNK1 0.0429 29 H13 6.4594 1.2043 -2.9740 H 1 UNK1 0.0429 30 H14 5.2054 -0.4800 -6.0552 H 1 UNK1 0.0429 31 H15 6.5165 -1.5135 -5.4379 H 1 UNK1 0.0429 32 H16 4.8184 -1.9669 -5.1566 H 1 UNK1 0.0429 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 15 ar 15 5 6 ar 16 6 7 ar 17 6 25 1 18 7 8 1 19 7 14 ar 20 8 9 am 21 8 26 1 22 9 10 2 23 9 11 am 24 11 12 1 25 11 13 1 26 12 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 15 ar @MOLECULE FDBD02609 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8103 -20.6503 -7.7937 C.3 1 UNK1 -0.0386 2 C1 2.2877 -20.7090 -8.0268 C.ar 1 UNK1 -0.0344 3 C2 3.0302 -21.9381 -8.0174 C.ar 1 UNK1 -0.0512 4 C3 4.3695 -21.7529 -8.2601 C.ar 1 UNK1 -0.0234 5 S 4.7458 -20.1115 -8.5049 S.2 1 UNK1 -0.0951 6 C4 3.1169 -19.6176 -8.2752 C.ar 1 UNK1 0.0396 7 C5 2.7733 -18.2100 -8.3594 C.2 1 UNK1 0.0979 8 N 1.5555 -17.7847 -8.2130 N.2 1 UNK1 -0.0877 9 O 1.5705 -16.3781 -8.3704 O.2 1 UNK1 -0.3845 10 C6 2.9326 -15.9350 -8.2303 C.3 1 UNK1 0.1644 11 C7 3.1472 -14.7433 -9.1612 C.3 1 UNK1 -0.0198 12 C8 3.7602 -17.1308 -8.6608 C.3 1 UNK1 0.0383 13 C9 3.1606 -15.5429 -6.7594 C.3 1 UNK1 0.0904 14 O1 4.5108 -15.1273 -6.5388 O.3 1 UNK1 -0.3710 15 C10 4.7166 -14.7671 -5.1724 C.3 1 UNK1 0.0783 16 C11 6.1400 -14.3527 -4.9730 C.ar 1 UNK1 0.0483 17 C12 7.1262 -15.2897 -4.6656 C.ar 1 UNK1 0.1315 18 C13 8.4519 -14.9105 -4.4543 C.ar 1 UNK1 -0.0259 19 C14 8.8143 -13.5681 -4.5580 C.ar 1 UNK1 -0.0563 20 C15 7.8458 -12.6192 -4.8798 C.ar 1 UNK1 -0.0259 21 C16 6.5251 -13.0171 -5.0877 C.ar 1 UNK1 0.1315 22 F 5.6117 -12.0804 -5.3814 F 1 UNK1 -0.2050 23 F1 6.8029 -16.5855 -4.5448 F 1 UNK1 -0.2050 24 H 0.4356 -21.6390 -7.6296 H 1 UNK1 0.0278 25 H1 0.3307 -20.2247 -8.6503 H 1 UNK1 0.0278 26 H2 0.6085 -20.0453 -6.9346 H 1 UNK1 0.0278 27 H3 2.6032 -22.8619 -7.8465 H 1 UNK1 0.0626 28 H4 5.0632 -22.5164 -8.2903 H 1 UNK1 0.0693 29 H5 2.9818 -15.0473 -10.1737 H 1 UNK1 0.0270 30 H6 4.1497 -14.3844 -9.0558 H 1 UNK1 0.0270 31 H7 2.4605 -13.9633 -8.9062 H 1 UNK1 0.0270 32 H8 4.6546 -17.2304 -8.0819 H 1 UNK1 0.0370 33 H9 4.1235 -17.1039 -9.6669 H 1 UNK1 0.0370 34 H10 2.9488 -16.3866 -6.1364 H 1 UNK1 0.0601 35 H11 2.5114 -14.7262 -6.5217 H 1 UNK1 0.0601 36 H12 4.4988 -15.6067 -4.5459 H 1 UNK1 0.0612 37 H13 4.0700 -13.9535 -4.9176 H 1 UNK1 0.0612 38 H14 9.1626 -15.6217 -4.2218 H 1 UNK1 0.0646 39 H15 9.7921 -13.2795 -4.3977 H 1 UNK1 0.0619 40 H16 8.1052 -11.6239 -4.9641 H 1 UNK1 0.0646 @BOND 1 16 17 ar 2 17 18 ar 3 16 21 ar 4 20 21 ar 5 19 20 ar 6 18 19 ar 7 2 3 ar 8 3 4 ar 9 2 6 ar 10 5 6 ar 11 4 5 ar 12 9 10 1 13 10 12 1 14 8 9 1 15 7 8 2 16 7 12 1 17 1 2 1 18 6 7 1 19 10 13 1 20 13 14 1 21 14 15 1 22 15 16 1 23 17 23 1 24 21 22 1 25 10 11 1 26 1 24 1 27 1 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 15 36 1 39 15 37 1 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE FDBD02610 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0531 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0230 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0531 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0531 5 C4 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 0.1445 6 C5 1.9870 -0.2334 -1.5928 C.ar 1 UNK1 0.0230 7 C6 2.1440 -0.9181 -2.8271 C.ar 1 UNK1 0.1691 8 N 3.2937 -0.9706 -3.6153 N.am 1 UNK1 -0.2515 9 C7 4.4099 -0.3253 -3.2227 C.2 1 UNK1 0.3048 10 O 4.4147 0.3026 -2.1816 O.2 1 UNK1 -0.2525 11 N1 5.5207 -0.3759 -3.9843 N.am 1 UNK1 -0.3022 12 C8 6.7340 0.3255 -3.5575 C.3 1 UNK1 0.0015 13 N2 0.9952 -1.4899 -3.0760 N.ar 1 UNK1 -0.0627 14 O1 0.1907 -1.2662 -2.2015 O.2 1 UNK1 -0.3573 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0239 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0239 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0239 18 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0239 19 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0239 20 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0239 21 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0239 22 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0239 23 H8 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0239 24 H9 2.7193 0.3561 -1.0612 H 1 UNK1 0.0688 25 H10 3.2898 -1.4715 -4.4459 H 1 UNK1 0.1579 26 H11 5.5169 -0.8769 -4.8149 H 1 UNK1 0.1499 27 H12 6.5248 1.3915 -3.4676 H 1 UNK1 0.0426 28 H13 7.0584 -0.0638 -2.5924 H 1 UNK1 0.0426 29 H14 7.5216 0.1708 -4.2950 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 21 1 12 4 22 1 13 4 23 1 14 5 14 ar 15 5 6 ar 16 6 7 ar 17 6 24 1 18 7 8 1 19 7 13 ar 20 8 9 am 21 8 25 1 22 9 10 2 23 9 11 am 24 11 12 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 29 13 14 ar @MOLECULE FDBD02611 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7038 2.6925 -1.7027 C.3 1 UNK1 -0.0222 2 C1 3.4458 1.6925 -0.8130 C.3 1 UNK1 0.1399 3 C2 3.4319 2.1536 0.6403 C.3 1 UNK1 -0.0222 4 C3 2.9296 0.2785 -0.9571 C.3 1 UNK1 0.0520 5 C4 3.8569 -0.2142 -2.0221 C.2 1 UNK1 0.1960 6 N 4.9027 0.5446 -2.1860 N.2 1 UNK1 -0.0695 7 O 4.8061 1.6157 -1.2644 O.2 1 UNK1 -0.3861 8 S 3.7403 -1.6580 -3.0694 S.O2 1 UNK1 0.0177 9 O1 4.7997 -2.5569 -2.6490 O.2 1 UNK1 -0.1678 10 O2 2.3482 -2.0488 -2.9784 O.2 1 UNK1 -0.1678 11 C5 4.0906 -1.0039 -4.6991 C.3 1 UNK1 0.1090 12 C6 4.0817 -2.0621 -5.7551 C.3 1 UNK1 0.1204 13 C7 5.1547 -2.9355 -6.1427 C.3 1 UNK1 0.1905 14 C8 6.5707 -2.9904 -5.6047 C.3 1 UNK1 0.4379 15 F 6.8616 -4.1731 -5.0061 F 1 UNK1 -0.1643 16 F1 7.4930 -2.8062 -6.5900 F 1 UNK1 -0.1643 17 F2 6.8087 -2.0126 -4.6894 F 1 UNK1 -0.1643 18 N1 4.7676 -3.7416 -7.1507 N.4 1 UNK1 -0.1554 19 N2 3.5020 -3.3833 -7.4170 N.4 1 UNK1 -0.0777 20 C9 2.8258 -4.0177 -8.5248 C.3 1 UNK1 0.1676 21 C10 3.0329 -2.3860 -6.5998 C.3 1 UNK1 0.4058 22 O3 1.8385 -1.8089 -6.7620 O.3 1 UNK1 -0.3792 23 C11 0.7012 -2.5518 -6.3126 C.3 1 UNK1 0.3929 24 F3 0.9138 -3.8846 -6.4159 F 1 UNK1 -0.1661 25 F4 0.4761 -2.2562 -5.0156 F 1 UNK1 -0.1661 26 H 2.7247 2.3516 -2.7167 H 1 UNK1 0.0269 27 H1 3.1794 3.6488 -1.6380 H 1 UNK1 0.0269 28 H2 1.6885 2.7762 -1.3754 H 1 UNK1 0.0269 29 H3 3.9547 1.4424 1.2451 H 1 UNK1 0.0269 30 H4 2.4202 2.2347 0.9791 H 1 UNK1 0.0269 31 H5 3.9111 3.1073 0.7165 H 1 UNK1 0.0269 32 H6 1.9083 0.2567 -1.2755 H 1 UNK1 0.0382 33 H7 2.9228 -0.2984 -0.0559 H 1 UNK1 0.0382 34 H8 5.0561 -0.5429 -4.6835 H 1 UNK1 0.0558 35 H9 3.3218 -0.2993 -4.9386 H 1 UNK1 0.0558 36 H10 5.2982 -4.4416 -7.5954 H 1 UNK1 0.2366 37 H11 1.8327 -3.6280 -8.6069 H 1 UNK1 0.1017 38 H12 2.7819 -5.0738 -8.3584 H 1 UNK1 0.1017 39 H13 3.3620 -3.8212 -9.4297 H 1 UNK1 0.1017 40 H14 -0.1376 -2.2886 -6.9226 H 1 UNK1 0.1521 @BOND 1 2 7 1 2 2 4 1 3 6 7 1 4 5 6 2 5 4 5 1 6 12 21 1 7 12 13 1 8 19 21 1 9 18 19 1 10 13 18 1 11 1 2 1 12 5 8 1 13 8 11 1 14 11 12 1 15 19 20 1 16 13 14 1 17 14 17 1 18 14 16 1 19 14 15 1 20 21 22 1 21 22 23 1 22 23 25 1 23 23 24 1 24 8 10 2 25 8 9 2 26 2 3 1 27 1 26 1 28 1 27 1 29 1 28 1 30 3 29 1 31 3 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 11 34 1 36 11 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 20 39 1 41 23 40 1 @MOLECULE FDBD02612 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3919 2.9818 -0.5755 C.3 1 UNK1 -0.0384 2 C1 7.3921 2.0025 -0.0082 C.ar 1 UNK1 -0.0289 3 C2 6.0285 2.0682 -0.3843 C.ar 1 UNK1 0.0263 4 C3 5.1238 1.0910 0.0614 C.ar 1 UNK1 -0.0488 5 C4 5.5401 0.0762 0.9146 C.ar 1 UNK1 -0.0356 6 C5 6.8688 0.0226 1.3485 C.ar 1 UNK1 0.0971 7 C6 7.7877 0.9999 0.9204 C.ar 1 UNK1 0.0279 8 C7 9.1770 0.9718 1.4123 C.2 1 UNK1 0.0925 9 N 9.9839 -0.0059 1.1578 N.2 1 UNK1 -0.0889 10 O 11.1847 0.2696 1.8540 O.2 1 UNK1 -0.3932 11 C8 11.1835 1.6602 2.1924 C.3 1 UNK1 0.1234 12 C9 9.7303 2.0537 2.2714 C.3 1 UNK1 0.0302 13 S 7.2695 -1.2456 2.5423 S.O2 1 UNK1 -0.0053 14 O1 8.1502 -0.6578 3.5333 O.2 1 UNK1 -0.1696 15 O2 5.9992 -1.8088 2.9781 O.2 1 UNK1 -0.1696 16 C10 8.0983 -2.5253 1.6333 C.3 1 UNK1 0.0596 17 C11 5.4877 3.1051 -1.3142 C.2 1 UNK1 0.2048 18 O3 6.0496 3.3237 -2.3835 O.2 1 UNK1 -0.2862 19 C12 4.2259 3.7456 -0.9893 C.3 1 UNK1 0.1564 20 C13 3.5676 3.9440 0.2466 C.3 1 UNK1 0.0811 21 N1 2.3636 4.5055 0.1067 N.4 1 UNK1 -0.1668 22 N2 2.2500 4.6867 -1.2263 N.4 1 UNK1 -0.0781 23 C14 1.0155 5.1994 -1.7696 C.3 1 UNK1 0.1676 24 C15 3.3654 4.2976 -1.9201 C.3 1 UNK1 0.4049 25 O4 3.4679 4.4328 -3.2396 O.3 1 UNK1 -0.4572 26 H 7.8955 3.6480 -1.2498 H 1 UNK1 0.0278 27 H1 9.1563 2.4475 -1.1001 H 1 UNK1 0.0278 28 H2 8.8324 3.5437 0.2214 H 1 UNK1 0.0278 29 H3 4.1399 1.1269 -0.2478 H 1 UNK1 0.0625 30 H4 4.8669 -0.6400 1.2290 H 1 UNK1 0.0637 31 H5 11.6846 2.2293 1.4375 H 1 UNK1 0.0727 32 H6 11.6957 1.8453 3.1134 H 1 UNK1 0.0727 33 H7 9.5510 3.0267 1.8640 H 1 UNK1 0.0363 34 H8 9.3169 2.1303 3.2553 H 1 UNK1 0.0363 35 H9 7.4276 -2.9411 0.9106 H 1 UNK1 0.0468 36 H10 8.4166 -3.2928 2.3075 H 1 UNK1 0.0468 37 H11 8.9502 -2.1135 1.1338 H 1 UNK1 0.0468 38 H12 3.9738 3.6830 1.1587 H 1 UNK1 0.0873 39 H13 1.7129 4.7333 0.8095 H 1 UNK1 0.2360 40 H14 1.0999 5.2793 -2.8333 H 1 UNK1 0.1017 41 H15 0.8168 6.1652 -1.3540 H 1 UNK1 0.1017 42 H16 0.2143 4.5339 -1.5244 H 1 UNK1 0.1017 43 H17 4.2470 4.1550 -3.6799 H 1 UNK1 0.2982 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 19 20 1 8 20 21 1 9 19 24 1 10 22 24 1 11 21 22 1 12 10 11 1 13 11 12 1 14 9 10 1 15 8 9 2 16 8 12 1 17 1 2 1 18 3 17 1 19 17 19 1 20 22 23 1 21 24 25 1 22 17 18 2 23 6 13 1 24 13 16 1 25 13 15 2 26 13 14 2 27 7 8 1 28 1 26 1 29 1 27 1 30 1 28 1 31 4 29 1 32 5 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 20 38 1 41 21 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 25 43 1 @MOLECULE FDBD02613 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0843 3.7496 1.8764 C.ar 1 UNK1 -0.0278 2 C1 -4.7514 3.6174 2.2832 C.ar 1 UNK1 -0.0123 3 C2 -3.7635 4.4461 1.7433 C.ar 1 UNK1 0.1887 4 C3 -4.1307 5.4223 0.8109 C.ar 1 UNK1 0.1729 5 C4 -5.4569 5.5690 0.3819 C.ar 1 UNK1 0.0025 6 C5 -6.4307 4.7237 0.9263 C.ar 1 UNK1 0.1286 7 N -7.8340 4.8735 0.5173 N.pl3 1 UNK1 0.0565 8 O -8.1010 5.7704 -0.2936 O.2 1 UNK1 -0.1261 9 O1 -8.6634 4.0990 1.0131 O.2 1 UNK1 -0.1261 10 N1 -3.1495 6.3587 0.2989 N.pl3 1 UNK1 0.0602 11 O2 -3.0300 6.4276 -0.9326 O.2 1 UNK1 -0.1260 12 O3 -2.5604 7.0731 1.1224 O.2 1 UNK1 -0.1260 13 O4 -2.4900 4.2696 2.2198 O.3 1 UNK1 -0.3530 14 N2 -1.6165 4.1407 1.1311 N.2 1 UNK1 -0.0856 15 C6 -0.4085 4.3587 1.5451 C.2 1 UNK1 0.0743 16 C7 0.7440 4.3668 0.6260 C.ar 1 UNK1 -0.0015 17 C8 2.0107 4.6450 1.1471 C.ar 1 UNK1 -0.0355 18 C9 3.1137 4.6927 0.2911 C.ar 1 UNK1 0.0609 19 C10 2.9531 4.4636 -1.0784 C.ar 1 UNK1 0.1447 20 C11 1.6808 4.1832 -1.5888 C.ar 1 UNK1 0.0609 21 C12 0.5731 4.1345 -0.7419 C.ar 1 UNK1 -0.0355 22 Br 1.4286 3.8675 -3.4414 Br 1 UNK1 -0.0465 23 O5 4.0451 4.5207 -1.9033 O.3 1 UNK1 -0.5045 24 Br1 4.8127 5.0835 1.0393 Br 1 UNK1 -0.0465 25 H -6.8102 3.1329 2.2736 H 1 UNK1 0.0641 26 H1 -4.4969 2.9048 2.9850 H 1 UNK1 0.0656 27 H2 -5.7095 6.2833 -0.3188 H 1 UNK1 0.0664 28 H3 -0.2480 4.5321 2.5497 H 1 UNK1 0.0869 29 H4 2.1305 4.8142 2.1581 H 1 UNK1 0.0636 30 H5 -0.3641 3.9288 -1.1219 H 1 UNK1 0.0636 31 H6 3.9463 4.3684 -2.8225 H 1 UNK1 0.2922 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 16 21 ar 8 16 17 ar 9 20 21 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 3 13 1 14 13 14 1 15 14 15 2 16 15 16 1 17 18 24 1 18 19 23 1 19 20 22 1 20 4 10 1 21 10 12 2 22 10 11 2 23 6 7 1 24 7 9 2 25 7 8 2 26 1 25 1 27 2 26 1 28 5 27 1 29 15 28 1 30 17 29 1 31 21 30 1 32 23 31 1 @MOLECULE FDBD02614 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9639 -4.8102 2.8979 C.ar 1 UNK1 -0.0617 2 C1 0.7002 -4.0759 1.7414 C.ar 1 UNK1 -0.0610 3 C2 1.6871 -3.2534 1.1927 C.ar 1 UNK1 -0.0478 4 C3 2.9442 -3.1646 1.8047 C.ar 1 UNK1 0.0590 5 C4 3.1984 -3.8964 2.9727 C.ar 1 UNK1 -0.0478 6 C5 2.2110 -4.7202 3.5147 C.ar 1 UNK1 -0.0610 7 C6 4.0377 -2.3207 1.2589 C.2 1 UNK1 0.3393 8 O 5.0554 -2.0505 1.8779 O.2 1 UNK1 -0.2450 9 O1 3.7759 -1.9612 -0.0226 O.3 1 UNK1 -0.4577 10 C7 4.8100 -1.1942 -0.6596 C.3 1 UNK1 0.1267 11 C8 5.9632 -2.0845 -1.1208 C.3 1 UNK1 0.1237 12 O2 6.9567 -1.3200 -1.7999 O.3 1 UNK1 -0.4871 13 C9 8.0014 -0.7860 -1.0946 C.ar 1 UNK1 0.1390 14 C10 8.1580 -0.8634 0.2929 C.ar 1 UNK1 -0.0171 15 C11 9.2738 -0.2881 0.9133 C.ar 1 UNK1 -0.0398 16 C12 10.2336 0.3744 0.1523 C.ar 1 UNK1 0.0426 17 C13 10.0908 0.4730 -1.2266 C.ar 1 UNK1 -0.0215 18 C14 8.9789 -0.1051 -1.8444 C.ar 1 UNK1 0.0839 19 Cl 8.8453 0.0484 -3.5637 Cl 1 UNK1 -0.0797 20 Cl1 11.6008 1.0776 0.9235 Cl 1 UNK1 -0.0835 21 H 0.2345 -5.4211 3.2976 H 1 UNK1 0.0618 22 H1 -0.2258 -4.1404 1.2903 H 1 UNK1 0.0618 23 H2 1.4902 -2.7114 0.3368 H 1 UNK1 0.0626 24 H3 4.1191 -3.8258 3.4335 H 1 UNK1 0.0626 25 H4 2.4037 -5.2624 4.3714 H 1 UNK1 0.0618 26 H5 5.1848 -0.4714 0.0347 H 1 UNK1 0.0732 27 H6 4.3912 -0.7144 -1.5195 H 1 UNK1 0.0732 28 H7 5.5838 -2.8336 -1.7840 H 1 UNK1 0.0731 29 H8 6.4098 -2.5379 -0.2607 H 1 UNK1 0.0731 30 H9 7.4469 -1.3474 0.8631 H 1 UNK1 0.0655 31 H10 9.3851 -0.3553 1.9371 H 1 UNK1 0.0633 32 H11 10.7998 0.9688 -1.7892 H 1 UNK1 0.0648 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 13 14 ar 8 14 15 ar 9 13 18 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 4 7 1 14 7 9 1 15 9 10 1 16 10 11 1 17 11 12 1 18 12 13 1 19 16 20 1 20 18 19 1 21 7 8 2 22 1 21 1 23 2 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 14 30 1 32 15 31 1 33 17 32 1 @MOLECULE FDBD02615 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8909 0.1120 -0.5929 C.3 1 UNK1 -0.0241 2 C1 1.9945 1.0885 -0.1843 C.3 1 UNK1 0.1159 3 C2 1.6639 1.6959 1.1618 C.2 1 UNK1 -0.0427 4 C3 2.4096 1.6138 2.2760 C.2 1 UNK1 -0.0399 5 C4 2.0225 2.3389 3.4903 C.2 1 UNK1 0.0644 6 O 0.9573 2.8748 3.7204 O.co2 1 UNK1 -0.5452 7 O1 3.0571 2.3952 4.3433 O.co2 1 UNK1 -0.5452 8 O2 3.2104 0.3332 -0.1709 O.3 1 UNK1 -0.4851 9 C5 4.4148 0.9792 -0.1825 C.ar 1 UNK1 0.1216 10 C6 4.6251 2.3486 -0.3158 C.ar 1 UNK1 -0.0164 11 C7 5.9292 2.8607 -0.2698 C.ar 1 UNK1 -0.0159 12 C8 7.0297 2.0163 -0.0849 C.ar 1 UNK1 0.1287 13 C9 6.8054 0.6600 0.1259 C.ar 1 UNK1 -0.0159 14 C10 5.5094 0.1405 0.0335 C.ar 1 UNK1 -0.0164 15 O3 8.2440 2.6618 -0.0608 O.3 1 UNK1 -0.4560 16 C11 9.4424 2.0200 -0.2588 C.ar 1 UNK1 0.1285 17 C12 10.5519 2.6744 0.2875 C.ar 1 UNK1 -0.0188 18 C13 11.8323 2.1287 0.1740 C.ar 1 UNK1 -0.0466 19 C14 12.0261 0.9074 -0.4851 C.ar 1 UNK1 0.0550 20 C15 10.9177 0.2815 -1.0768 C.ar 1 UNK1 -0.0466 21 C16 9.6453 0.8557 -0.9981 C.ar 1 UNK1 -0.0188 22 C17 13.3842 0.2536 -0.5410 C.3 1 UNK1 0.4174 23 F 13.4697 -0.8264 0.2842 F 1 UNK1 -0.1659 24 F1 13.6993 -0.2024 -1.7856 F 1 UNK1 -0.1659 25 F2 14.4034 1.0817 -0.1785 F 1 UNK1 -0.1659 26 H 1.1275 -0.3156 -1.5448 H 1 UNK1 0.0268 27 H1 -0.0409 0.6338 -0.6580 H 1 UNK1 0.0268 28 H2 0.8139 -0.6655 0.1382 H 1 UNK1 0.0268 29 H3 2.0920 1.9101 -0.8628 H 1 UNK1 0.0775 30 H4 0.7801 2.2243 1.2303 H 1 UNK1 0.0609 31 H5 3.2637 1.0345 2.2774 H 1 UNK1 0.0633 32 H6 3.8235 2.9849 -0.4481 H 1 UNK1 0.0655 33 H7 6.0801 3.8763 -0.3739 H 1 UNK1 0.0655 34 H8 7.5959 0.0358 0.3508 H 1 UNK1 0.0655 35 H9 5.3609 -0.8765 0.1263 H 1 UNK1 0.0655 36 H10 10.4224 3.5717 0.7806 H 1 UNK1 0.0654 37 H11 12.6404 2.6277 0.5778 H 1 UNK1 0.0624 38 H12 11.0435 -0.6130 -1.5758 H 1 UNK1 0.0624 39 H13 8.8521 0.4152 -1.4899 H 1 UNK1 0.0654 @BOND 1 9 10 ar 2 10 11 ar 3 9 14 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 16 17 ar 8 17 18 ar 9 16 21 ar 10 20 21 ar 11 19 20 ar 12 18 19 ar 13 1 2 1 14 2 8 1 15 8 9 1 16 12 15 1 17 15 16 1 18 19 22 1 19 22 25 1 20 22 24 1 21 22 23 1 22 2 3 1 23 3 4 2 24 4 5 1 25 5 7 ar 26 5 6 ar 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 3 30 1 32 4 31 1 33 10 32 1 34 11 33 1 35 13 34 1 36 14 35 1 37 17 36 1 38 18 37 1 39 20 38 1 40 21 39 1 @MOLECULE FDBD02616 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0834 0.2645 0.8398 C.ar 1 UNK1 -0.0398 2 C1 -1.2303 1.3467 0.5953 C.ar 1 UNK1 -0.0171 3 C2 -0.0839 1.1790 -0.1886 C.ar 1 UNK1 0.1389 4 C3 0.1833 -0.0902 -0.7333 C.ar 1 UNK1 0.0839 5 C4 -0.6686 -1.1706 -0.4920 C.ar 1 UNK1 -0.0215 6 C5 -1.7977 -0.9867 0.2981 C.ar 1 UNK1 0.0426 7 Cl -2.8492 -2.3115 0.6105 Cl 1 UNK1 -0.0835 8 Cl1 1.5751 -0.3654 -1.7247 Cl 1 UNK1 -0.0797 9 O 0.8217 2.1686 -0.4641 O.3 1 UNK1 -0.4881 10 C6 0.5672 3.4792 0.0468 C.3 1 UNK1 0.1151 11 C7 1.7543 4.3693 -0.3075 C.3 1 UNK1 0.1088 12 O1 1.8082 4.5480 -1.7167 O.3 1 UNK1 -0.2513 13 S 2.9952 5.4885 -2.2931 S.3 1 UNK1 -0.0007 14 O2 2.7074 6.8560 -1.9330 O.2 1 UNK1 -0.3452 15 O3 4.2579 4.8586 -1.9779 O.2 1 UNK1 -0.3452 16 O4 2.8073 5.3318 -3.8831 O.3 1 UNK1 -0.2682 17 H -2.9254 0.3936 1.4223 H 1 UNK1 0.0633 18 H1 -1.4480 2.2728 0.9952 H 1 UNK1 0.0655 19 H2 -0.4617 -2.0971 -0.8966 H 1 UNK1 0.0648 20 H3 0.4509 3.4371 1.1096 H 1 UNK1 0.0720 21 H4 -0.3307 3.8740 -0.3808 H 1 UNK1 0.0720 22 H5 2.6592 3.9075 0.0284 H 1 UNK1 0.0617 23 H6 1.6415 5.3208 0.1688 H 1 UNK1 0.0617 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 3 9 1 8 9 10 1 9 10 11 1 10 11 12 1 11 12 13 1 12 13 16 1 13 13 15 2 14 13 14 2 15 4 8 1 16 6 7 1 17 1 17 1 18 2 18 1 19 5 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBD02617 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7904 -3.1619 6.8477 C.3 1 UNK1 -0.0215 2 C1 3.8876 -3.2736 5.3318 C.3 1 UNK1 0.2110 3 C2 3.2254 -2.0545 4.6771 C.2 1 UNK1 0.3431 4 O 2.0372 -1.9767 4.3719 O.2 1 UNK1 -0.2475 5 O1 4.0851 -0.9977 4.5650 O.3 1 UNK1 -0.4592 6 C3 3.5478 0.1979 3.9648 C.3 1 UNK1 0.1264 7 C4 2.7280 1.0061 4.9715 C.3 1 UNK1 0.1236 8 O2 3.6200 1.5088 5.9732 O.3 1 UNK1 -0.4871 9 C5 3.1087 2.4178 6.8616 C.ar 1 UNK1 0.1404 10 C6 1.7570 2.4867 7.2131 C.ar 1 UNK1 0.0013 11 C7 1.3180 3.4239 8.1573 C.ar 1 UNK1 0.0628 12 C8 2.2310 4.2975 8.7576 C.ar 1 UNK1 0.0609 13 C9 3.5827 4.2290 8.4186 C.ar 1 UNK1 -0.0201 14 C10 4.0183 3.2897 7.4813 C.ar 1 UNK1 0.0840 15 Cl 5.7035 3.2488 7.0979 Cl 1 UNK1 -0.0797 16 Cl1 1.7537 5.4765 9.9261 Cl 1 UNK1 -0.0820 17 Cl2 -0.3669 3.4411 8.5423 Cl 1 UNK1 -0.0819 18 Cl3 5.6048 -3.4165 4.8366 Cl 1 UNK1 -0.0890 19 Cl4 3.0407 -4.7599 4.7877 Cl 1 UNK1 -0.0890 20 H 4.2537 -4.0145 7.2986 H 1 UNK1 0.0264 21 H1 2.7611 -3.1206 7.1370 H 1 UNK1 0.0264 22 H2 4.2881 -2.2721 7.1724 H 1 UNK1 0.0264 23 H3 2.9188 -0.0768 3.1439 H 1 UNK1 0.0732 24 H4 4.3641 0.8037 3.6307 H 1 UNK1 0.0732 25 H5 1.9903 0.3779 5.4255 H 1 UNK1 0.0731 26 H6 2.2311 1.8156 4.4789 H 1 UNK1 0.0731 27 H7 1.0792 1.8437 6.7746 H 1 UNK1 0.0670 28 H8 4.2594 4.8713 8.8597 H 1 UNK1 0.0648 @BOND 1 9 10 ar 2 10 11 ar 3 9 14 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 1 2 1 8 2 19 1 9 2 18 1 10 2 3 1 11 3 5 1 12 5 6 1 13 6 7 1 14 7 8 1 15 8 9 1 16 11 17 1 17 12 16 1 18 14 15 1 19 3 4 2 20 1 20 1 21 1 21 1 22 1 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 10 27 1 28 13 28 1 @MOLECULE FDBD02618 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0139 0.8982 0.0318 C.3 1 UNK1 0.0783 2 C1 -0.9736 1.2486 -1.0763 C.3 1 UNK1 0.1126 3 O -0.9417 2.6596 -1.2800 O.3 1 UNK1 -0.4882 4 C2 -1.7904 3.1974 -2.2109 C.ar 1 UNK1 0.1403 5 C3 -2.6677 2.4550 -3.0079 C.ar 1 UNK1 0.0013 6 C4 -3.5015 3.0966 -3.9340 C.ar 1 UNK1 0.0628 7 C5 -3.4618 4.4882 -4.0702 C.ar 1 UNK1 0.0609 8 C6 -2.5884 5.2369 -3.2818 C.ar 1 UNK1 -0.0201 9 C7 -1.7590 4.5945 -2.3595 C.ar 1 UNK1 0.0840 10 Cl -0.6973 5.5753 -1.4093 Cl 1 UNK1 -0.0797 11 Cl1 -4.4635 5.3392 -5.1909 Cl 1 UNK1 -0.0820 12 Cl2 -4.5583 2.1072 -4.8789 Cl 1 UNK1 -0.0819 13 O1 0.0058 -0.5039 0.2671 O.3 1 UNK1 -0.3917 14 H 0.9971 1.2024 -0.2610 H 1 UNK1 0.0591 15 H1 -0.2718 1.4059 0.9293 H 1 UNK1 0.0591 16 H2 -1.9596 0.9473 -0.7899 H 1 UNK1 0.0720 17 H3 -0.7067 0.7412 -1.9797 H 1 UNK1 0.0720 18 H4 -2.7014 1.4279 -2.9135 H 1 UNK1 0.0670 19 H5 -2.5549 6.2637 -3.3796 H 1 UNK1 0.0648 20 H6 0.2642 -0.9693 -0.5438 H 1 UNK1 0.2095 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 13 1 8 1 2 1 9 2 3 1 10 3 4 1 11 6 12 1 12 7 11 1 13 9 10 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 5 18 1 19 8 19 1 20 13 20 1 @MOLECULE FDBD02619 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3803 -2.8942 5.8247 C.3 1 UNK1 -0.0234 2 C1 4.2189 -3.9687 6.8775 C.2 1 UNK1 0.0522 3 N 4.4007 -3.7780 8.1527 N.2 1 UNK1 -0.0841 4 O 4.8242 -2.4707 8.4220 O.3 1 UNK1 -0.3134 5 C2 3.7618 -1.6249 8.6565 C.2 1 UNK1 0.3752 6 O1 2.5865 -1.9577 8.7568 O.2 1 UNK1 -0.2442 7 C3 4.2859 -0.1898 8.7408 C.3 1 UNK1 0.1956 8 C4 5.3323 0.1167 7.6674 C.3 1 UNK1 -0.0171 9 O2 3.1723 0.6693 8.5098 O.3 1 UNK1 -0.4778 10 C5 2.8909 1.6743 9.3806 C.ar 1 UNK1 0.1219 11 C6 3.4119 1.8319 10.6619 C.ar 1 UNK1 -0.0164 12 C7 3.1197 2.9853 11.3934 C.ar 1 UNK1 -0.0159 13 C8 2.2894 3.9677 10.8593 C.ar 1 UNK1 0.1287 14 C9 1.6264 3.7249 9.6576 C.ar 1 UNK1 -0.0159 15 C10 1.9657 2.6027 8.9037 C.ar 1 UNK1 -0.0164 16 O3 2.1277 5.0927 11.6219 O.3 1 UNK1 -0.4560 17 C11 2.2146 6.3532 11.0705 C.ar 1 UNK1 0.1285 18 C12 2.3971 6.6768 9.7254 C.ar 1 UNK1 -0.0188 19 C13 2.3089 8.0072 9.2975 C.ar 1 UNK1 -0.0466 20 C14 2.0988 9.0391 10.2202 C.ar 1 UNK1 0.0550 21 C15 2.0442 8.7224 11.5845 C.ar 1 UNK1 -0.0466 22 C16 2.0889 7.3902 12.0000 C.ar 1 UNK1 -0.0188 23 C17 1.9339 10.4671 9.7609 C.3 1 UNK1 0.4174 24 F 0.9298 11.1140 10.4143 F 1 UNK1 -0.1659 25 F1 3.0541 11.2140 9.9622 F 1 UNK1 -0.1659 26 F2 1.6429 10.5761 8.4350 F 1 UNK1 -0.1659 27 C18 3.8466 -5.3440 6.4014 C.3 1 UNK1 -0.0234 28 H 4.1748 -3.3071 4.8592 H 1 UNK1 0.0290 29 H1 5.3828 -2.5208 5.8469 H 1 UNK1 0.0290 30 H2 3.6975 -2.0947 6.0234 H 1 UNK1 0.0290 31 H3 4.7440 -0.0494 9.6975 H 1 UNK1 0.0850 32 H4 4.8987 -0.0165 6.6983 H 1 UNK1 0.0271 33 H5 6.1640 -0.5469 7.7803 H 1 UNK1 0.0271 34 H6 5.6660 1.1279 7.7730 H 1 UNK1 0.0271 35 H7 4.0124 1.0985 11.0701 H 1 UNK1 0.0655 36 H8 3.5216 3.1104 12.3357 H 1 UNK1 0.0655 37 H9 0.8910 4.3701 9.3290 H 1 UNK1 0.0655 38 H10 1.5269 2.4569 7.9811 H 1 UNK1 0.0655 39 H11 2.5984 5.9307 9.0415 H 1 UNK1 0.0654 40 H12 2.3995 8.2289 8.2937 H 1 UNK1 0.0624 41 H13 1.9707 9.4769 12.2847 H 1 UNK1 0.0624 42 H14 2.0284 7.1680 13.0060 H 1 UNK1 0.0654 43 H15 3.7342 -5.3348 5.3374 H 1 UNK1 0.0290 44 H16 2.9241 -5.6409 6.8550 H 1 UNK1 0.0290 45 H17 4.6164 -6.0359 6.6728 H 1 UNK1 0.0290 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 27 1 15 2 3 2 16 3 4 1 17 4 5 1 18 5 7 1 19 7 9 1 20 9 10 1 21 13 16 1 22 16 17 1 23 20 23 1 24 23 26 1 25 23 25 1 26 23 24 1 27 7 8 1 28 5 6 2 29 1 28 1 30 1 29 1 31 1 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 8 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 15 38 1 40 18 39 1 41 19 40 1 42 21 41 1 43 22 42 1 44 27 43 1 45 27 44 1 46 27 45 1 @MOLECULE FDBD02620 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2145 1.2657 0.6187 C.ar 1 UNK1 -0.0399 2 C1 -0.8335 1.0558 0.5382 C.ar 1 UNK1 -0.0185 3 C2 -0.3389 -0.1376 0.0083 C.ar 1 UNK1 0.1211 4 C3 -1.2320 -1.1268 -0.4131 C.ar 1 UNK1 -0.0185 5 C4 -2.6105 -0.9181 -0.3369 C.ar 1 UNK1 -0.0399 6 C5 -3.0964 0.2812 0.1759 C.ar 1 UNK1 0.0412 7 Cl -4.7931 0.5497 0.2662 Cl 1 UNK1 -0.0835 8 O 0.9818 -0.4606 -0.1317 O.3 1 UNK1 -0.4862 9 C6 1.9061 0.6217 -0.1041 C.3 1 UNK1 0.1286 10 C7 3.2737 0.1513 -0.5603 C.2 1 UNK1 0.0789 11 O1 3.6177 -0.9752 -0.8801 O.co2 1 UNK1 -0.5463 12 O2 4.1708 1.1623 -0.5946 O.co2 1 UNK1 -0.5463 13 H -2.5803 2.1496 1.0060 H 1 UNK1 0.0633 14 H1 -0.1807 1.7828 0.8704 H 1 UNK1 0.0654 15 H2 -0.8694 -2.0191 -0.7837 H 1 UNK1 0.0654 16 H3 -3.2649 -1.6483 -0.6587 H 1 UNK1 0.0633 17 H4 1.9771 1.0010 0.8939 H 1 UNK1 0.0760 18 H5 1.5631 1.3919 -0.7629 H 1 UNK1 0.0760 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 3 8 1 8 8 9 1 9 9 10 1 10 10 12 ar 11 10 11 ar 12 6 7 1 13 1 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBD02621 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5297 -1.1599 -0.2908 C.ar 1 UNK1 -0.0398 2 C1 -1.4540 -0.4281 0.2243 C.ar 1 UNK1 -0.0171 3 C2 -0.1940 -1.0224 0.3589 C.ar 1 UNK1 0.1394 4 C3 -0.0335 -2.3625 -0.0377 C.ar 1 UNK1 0.0839 5 C4 -1.1070 -3.0938 -0.5526 C.ar 1 UNK1 -0.0215 6 C5 -2.3517 -2.4868 -0.6752 C.ar 1 UNK1 0.0426 7 Cl -3.6813 -3.3776 -1.3050 Cl 1 UNK1 -0.0835 8 Cl1 1.4947 -3.1624 0.0946 Cl 1 UNK1 -0.0797 9 O 0.9143 -0.3883 0.8562 O.3 1 UNK1 -0.4847 10 C6 0.7724 0.9587 1.2869 C.3 1 UNK1 0.1287 11 C7 2.0822 1.4850 1.8461 C.2 1 UNK1 0.0789 12 O1 3.1442 0.9003 1.9628 O.co2 1 UNK1 -0.5463 13 O2 1.9746 2.7725 2.2479 O.co2 1 UNK1 -0.5463 14 H -3.4564 -0.7158 -0.3860 H 1 UNK1 0.0633 15 H1 -1.5904 0.5552 0.5065 H 1 UNK1 0.0655 16 H2 -0.9770 -4.0765 -0.8396 H 1 UNK1 0.0648 17 H3 0.0213 1.0068 2.0475 H 1 UNK1 0.0760 18 H4 0.4907 1.5599 0.4478 H 1 UNK1 0.0760 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 3 9 1 8 9 10 1 9 10 11 1 10 11 13 ar 11 11 12 ar 12 4 8 1 13 6 7 1 14 1 14 1 15 2 15 1 16 5 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBD02622 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3057 3.2518 -0.7729 C.ar 1 UNK1 -0.0185 2 C1 -1.1627 4.6434 -0.7908 C.ar 1 UNK1 -0.0385 3 C2 0.1006 5.2269 -0.6605 C.ar 1 UNK1 0.0595 4 C3 1.2273 4.4120 -0.5192 C.ar 1 UNK1 0.0627 5 C4 1.0808 3.0217 -0.5066 C.ar 1 UNK1 -0.0002 6 C5 -0.1835 2.4369 -0.6229 C.ar 1 UNK1 0.1225 7 O -0.1852 1.0705 -0.5918 O.3 1 UNK1 -0.4862 8 C6 -1.4453 0.4310 -0.4201 C.3 1 UNK1 0.1286 9 C7 -1.2558 -1.0661 -0.2607 C.2 1 UNK1 0.0789 10 O1 -0.2201 -1.7066 -0.3196 O.co2 1 UNK1 -0.5463 11 O2 -2.4289 -1.7009 -0.0321 O.co2 1 UNK1 -0.5463 12 Cl 2.8217 5.0566 -0.3524 Cl 1 UNK1 -0.0819 13 Cl1 0.1965 6.9512 -0.6836 Cl 1 UNK1 -0.0820 14 H -2.2416 2.8281 -0.8707 H 1 UNK1 0.0654 15 H1 -1.9954 5.2429 -0.9009 H 1 UNK1 0.0634 16 H2 1.9145 2.4211 -0.4105 H 1 UNK1 0.0669 17 H3 -2.0575 0.6205 -1.2770 H 1 UNK1 0.0760 18 H4 -1.9167 0.8188 0.4587 H 1 UNK1 0.0760 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 3 13 1 8 4 12 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 11 ar 13 9 10 ar 14 1 14 1 15 2 15 1 16 5 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBD02623 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9438 3.6197 0.0989 C.3 1 UNK1 -0.0362 2 C1 3.4150 3.3201 0.0019 C.ar 1 UNK1 -0.0074 3 C2 4.3484 4.3330 0.2753 C.ar 1 UNK1 -0.0370 4 C3 5.7136 4.0653 0.2091 C.ar 1 UNK1 0.0414 5 C4 6.1645 2.7904 -0.1171 C.ar 1 UNK1 -0.0399 6 C5 5.2442 1.7727 -0.3843 C.ar 1 UNK1 -0.0183 7 C6 3.8697 2.0307 -0.3334 C.ar 1 UNK1 0.1240 8 O 2.8940 1.0995 -0.5736 O.3 1 UNK1 -0.4859 9 C7 3.2968 -0.1207 -1.1833 C.3 1 UNK1 0.1287 10 C8 2.0822 -0.9392 -1.5799 C.2 1 UNK1 0.0789 11 O1 0.9049 -0.6806 -1.3985 O.co2 1 UNK1 -0.5463 12 O2 2.4309 -2.0846 -2.2093 O.co2 1 UNK1 -0.5463 13 Cl 6.8492 5.3149 0.5381 Cl 1 UNK1 -0.0835 14 H 1.8057 4.6474 0.3630 H 1 UNK1 0.0279 15 H1 1.5015 2.9965 0.8478 H 1 UNK1 0.0279 16 H2 1.4778 3.4283 -0.8451 H 1 UNK1 0.0279 17 H3 4.0216 5.2792 0.5262 H 1 UNK1 0.0636 18 H4 7.1771 2.5962 -0.1618 H 1 UNK1 0.0633 19 H5 5.5802 0.8259 -0.6204 H 1 UNK1 0.0655 20 H6 3.8896 -0.6818 -0.4915 H 1 UNK1 0.0760 21 H7 3.8677 0.1012 -2.0606 H 1 UNK1 0.0760 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 4 13 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 12 ar 13 10 11 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBD02624 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9246 0.6244 1.6855 C.3 1 UNK1 -0.0558 2 C1 3.8883 -0.0258 0.7098 C.3 1 UNK1 -0.0018 3 S 5.1986 1.1479 0.2510 S.3 1 UNK1 -0.0850 4 C2 6.0345 0.1565 -0.9540 C.2 1 UNK1 0.2265 5 O 5.9021 -1.0613 -0.9762 O.2 1 UNK1 -0.2815 6 C3 6.9049 0.9647 -1.9068 C.3 1 UNK1 0.1575 7 O1 7.3482 0.1307 -2.9709 O.3 1 UNK1 -0.4833 8 C4 8.2656 0.6487 -3.8428 C.ar 1 UNK1 0.1241 9 C5 8.5840 2.0063 -3.9549 C.ar 1 UNK1 -0.0183 10 C6 9.5456 2.4310 -4.8738 C.ar 1 UNK1 -0.0399 11 C7 10.1940 1.4996 -5.6825 C.ar 1 UNK1 0.0414 12 C8 9.8758 0.1473 -5.5895 C.ar 1 UNK1 -0.0370 13 C9 8.9010 -0.2873 -4.6795 C.ar 1 UNK1 -0.0074 14 C10 8.5787 -1.7549 -4.5790 C.3 1 UNK1 -0.0362 15 Cl 11.3890 2.0263 -6.8001 Cl 1 UNK1 -0.0835 16 H 2.1581 -0.0742 1.9488 H 1 UNK1 0.0238 17 H1 2.4815 1.4849 1.2292 H 1 UNK1 0.0238 18 H2 3.4548 0.9210 2.5663 H 1 UNK1 0.0238 19 H3 3.3554 -0.3228 -0.1692 H 1 UNK1 0.0378 20 H4 4.3316 -0.8823 1.1733 H 1 UNK1 0.0378 21 H5 7.7523 1.3474 -1.3774 H 1 UNK1 0.0786 22 H6 6.3352 1.7778 -2.3059 H 1 UNK1 0.0786 23 H7 8.1059 2.6971 -3.3556 H 1 UNK1 0.0655 24 H8 9.7760 3.4338 -4.9540 H 1 UNK1 0.0633 25 H9 10.3587 -0.5374 -6.1920 H 1 UNK1 0.0636 26 H10 7.8186 -1.9034 -3.8407 H 1 UNK1 0.0279 27 H11 9.4588 -2.2950 -4.2985 H 1 UNK1 0.0279 28 H12 8.2297 -2.1091 -5.5264 H 1 UNK1 0.0279 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 6 1 11 6 7 1 12 7 8 1 13 11 15 1 14 13 14 1 15 4 5 2 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD02625 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2688 1.7713 0.6122 C.ar 1 UNK1 -0.0201 2 C1 1.0478 1.7389 0.1538 C.ar 1 UNK1 0.0609 3 C2 1.6025 0.5308 -0.2798 C.ar 1 UNK1 0.0628 4 C3 0.8398 -0.6444 -0.2541 C.ar 1 UNK1 0.0013 5 C4 -0.4830 -0.6231 0.2021 C.ar 1 UNK1 0.1407 6 C5 -1.0276 0.5978 0.6360 C.ar 1 UNK1 0.0840 7 Cl -2.6532 0.7029 1.2147 Cl 1 UNK1 -0.0797 8 O -1.3018 -1.7200 0.2593 O.3 1 UNK1 -0.4847 9 C6 -0.7793 -2.9684 -0.1790 C.3 1 UNK1 0.1287 10 C7 -1.8246 -4.0623 -0.0699 C.2 1 UNK1 0.0789 11 O1 -2.9731 -3.9726 0.3280 O.co2 1 UNK1 -0.5463 12 O2 -1.3457 -5.2565 -0.4868 O.co2 1 UNK1 -0.5463 13 Cl1 3.2266 0.4156 -0.8603 Cl 1 UNK1 -0.0819 14 Cl2 1.9350 3.2211 0.1469 Cl 1 UNK1 -0.0820 15 H -0.6823 2.6606 0.9334 H 1 UNK1 0.0648 16 H1 1.2568 -1.5325 -0.5741 H 1 UNK1 0.0670 17 H2 0.0633 -3.2276 0.4274 H 1 UNK1 0.0760 18 H3 -0.4881 -2.8755 -1.2044 H 1 UNK1 0.0760 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 14 1 8 3 13 1 9 5 8 1 10 8 9 1 11 9 10 1 12 10 12 ar 13 10 11 ar 14 6 7 1 15 1 15 1 16 4 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBD02626 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1925 0.8977 1.0434 C.3 1 UNK1 -0.0136 2 C1 0.1865 1.7812 0.3048 C.3 1 UNK1 -0.0101 3 C2 0.7328 2.3847 -0.9589 C.2 1 UNK1 0.0419 4 O 0.1556 2.4561 -2.0305 O.co2 1 UNK1 -0.5498 5 O1 1.9452 2.9478 -0.8023 O.co2 1 UNK1 -0.5498 6 C3 1.6304 -0.3253 0.2366 C.3 1 UNK1 0.0899 7 O2 0.4773 -1.1129 -0.0538 O.3 1 UNK1 -0.4920 8 C4 0.6655 -2.2631 -0.7672 C.ar 1 UNK1 0.1206 9 C5 -0.5028 -2.9903 -1.0161 C.ar 1 UNK1 -0.0186 10 C6 -0.4578 -4.1892 -1.7312 C.ar 1 UNK1 -0.0399 11 C7 0.7634 -4.6626 -2.2010 C.ar 1 UNK1 0.0412 12 C8 1.9342 -3.9459 -1.9609 C.ar 1 UNK1 -0.0399 13 C9 1.8859 -2.7451 -1.2434 C.ar 1 UNK1 -0.0186 14 Cl 0.8291 -6.1392 -3.0807 Cl 1 UNK1 -0.0835 15 H 2.0588 1.4842 1.2681 H 1 UNK1 0.0301 16 H1 0.7089 0.5376 1.9273 H 1 UNK1 0.0301 17 H2 -0.1109 2.5747 0.9580 H 1 UNK1 0.0326 18 H3 -0.6356 1.1560 0.0252 H 1 UNK1 0.0326 19 H4 2.3277 -0.9029 0.8067 H 1 UNK1 0.0696 20 H5 2.1008 -0.0150 -0.6730 H 1 UNK1 0.0696 21 H6 -1.4078 -2.6373 -0.6677 H 1 UNK1 0.0654 22 H7 -1.3244 -4.7203 -1.9099 H 1 UNK1 0.0633 23 H8 2.8373 -4.3007 -2.3123 H 1 UNK1 0.0633 24 H9 2.7537 -2.2154 -1.0662 H 1 UNK1 0.0654 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 6 1 8 6 7 1 9 7 8 1 10 11 14 1 11 1 2 1 12 2 3 1 13 3 5 ar 14 3 4 ar 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 6 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBD02627 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4769 -0.8837 2.0166 C.3 1 UNK1 -0.0136 2 C1 1.2934 -2.1123 2.9064 C.3 1 UNK1 -0.0101 3 C2 -0.0978 -2.2748 3.4537 C.2 1 UNK1 0.0419 4 O -0.7456 -3.3091 3.4478 O.co2 1 UNK1 -0.5498 5 O1 -0.5670 -1.1698 4.0606 O.co2 1 UNK1 -0.5498 6 C3 0.7758 -1.0039 0.6623 C.3 1 UNK1 0.0900 7 O2 -0.6331 -1.0564 0.8629 O.3 1 UNK1 -0.4905 8 C4 -1.4391 -1.1591 -0.2398 C.ar 1 UNK1 0.1388 9 C5 -0.9855 -1.0941 -1.5618 C.ar 1 UNK1 -0.0171 10 C6 -1.8893 -1.1917 -2.6255 C.ar 1 UNK1 -0.0398 11 C7 -3.2488 -1.3589 -2.3730 C.ar 1 UNK1 0.0426 12 C8 -3.7189 -1.4284 -1.0661 C.ar 1 UNK1 -0.0215 13 C9 -2.8160 -1.3253 -0.0047 C.ar 1 UNK1 0.0839 14 Cl -3.4494 -1.4044 1.6044 Cl 1 UNK1 -0.0797 15 Cl1 -4.3519 -1.4748 -3.6878 Cl 1 UNK1 -0.0835 16 H 1.0811 -0.0318 2.5289 H 1 UNK1 0.0301 17 H1 2.5248 -0.7882 1.8223 H 1 UNK1 0.0301 18 H2 1.9712 -2.0339 3.7306 H 1 UNK1 0.0326 19 H3 1.4842 -2.9677 2.2926 H 1 UNK1 0.0326 20 H4 1.1000 -1.8971 0.1703 H 1 UNK1 0.0696 21 H5 1.0196 -0.1561 0.0568 H 1 UNK1 0.0696 22 H6 0.0214 -0.9735 -1.7534 H 1 UNK1 0.0655 23 H7 -1.5482 -1.1397 -3.5981 H 1 UNK1 0.0633 24 H8 -4.7264 -1.5551 -0.8817 H 1 UNK1 0.0648 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 6 1 8 6 7 1 9 7 8 1 10 11 15 1 11 13 14 1 12 1 2 1 13 2 3 1 14 3 5 ar 15 3 4 ar 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 10 23 1 24 12 24 1 @MOLECULE FDBD02628 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6706 0.0642 0.0269 C.3 1 UNK1 -0.0136 2 C1 -0.2635 -1.0860 -0.3482 C.3 1 UNK1 -0.0101 3 C2 -0.1654 -2.2445 0.6028 C.2 1 UNK1 0.0419 4 O 0.1191 -3.3941 0.3143 O.co2 1 UNK1 -0.5498 5 O1 -0.4686 -1.9114 1.8712 O.co2 1 UNK1 -0.5498 6 C3 2.1514 -0.2974 -0.0942 C.3 1 UNK1 0.0899 7 O2 2.4273 -0.6323 -1.4537 O.3 1 UNK1 -0.4919 8 C4 3.7070 -0.9956 -1.7661 C.ar 1 UNK1 0.1220 9 C5 3.8939 -1.3749 -3.0977 C.ar 1 UNK1 -0.0185 10 C6 5.1527 -1.7681 -3.5573 C.ar 1 UNK1 -0.0385 11 C7 6.2403 -1.7825 -2.6831 C.ar 1 UNK1 0.0595 12 C8 6.0598 -1.4015 -1.3490 C.ar 1 UNK1 0.0627 13 C9 4.7942 -1.0088 -0.8921 C.ar 1 UNK1 -0.0002 14 Cl 7.3605 -1.3900 -0.2088 Cl 1 UNK1 -0.0819 15 Cl1 7.7720 -2.2765 -3.3099 Cl 1 UNK1 -0.0820 16 H 0.4686 0.8913 -0.6211 H 1 UNK1 0.0301 17 H1 0.4847 0.3025 1.0533 H 1 UNK1 0.0301 18 H2 -0.0101 -1.4267 -1.3304 H 1 UNK1 0.0326 19 H3 -1.2665 -0.7157 -0.3050 H 1 UNK1 0.0326 20 H4 2.3709 -1.1344 0.5352 H 1 UNK1 0.0696 21 H5 2.7566 0.5314 0.2087 H 1 UNK1 0.0696 22 H6 3.0932 -1.3644 -3.7487 H 1 UNK1 0.0654 23 H7 5.2785 -2.0478 -4.5427 H 1 UNK1 0.0634 24 H8 4.6664 -0.7288 0.0929 H 1 UNK1 0.0669 @BOND 1 9 10 ar 2 10 11 ar 3 8 9 ar 4 8 13 ar 5 12 13 ar 6 11 12 ar 7 1 6 1 8 6 7 1 9 7 8 1 10 11 15 1 11 12 14 1 12 1 2 1 13 2 3 1 14 3 5 ar 15 3 4 ar 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 10 23 1 24 13 24 1 @MOLECULE FDBD02629 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9648 0.9939 0.2796 C.3 1 UNK1 -0.0362 2 C1 2.2814 1.1968 -0.4184 C.ar 1 UNK1 -0.0074 3 C2 2.9287 2.4405 -0.3267 C.ar 1 UNK1 -0.0370 4 C3 4.1561 2.6423 -0.9536 C.ar 1 UNK1 0.0414 5 C4 4.7562 1.6123 -1.6689 C.ar 1 UNK1 -0.0399 6 C5 4.1253 0.3687 -1.7593 C.ar 1 UNK1 -0.0183 7 C6 2.8881 0.1512 -1.1401 C.ar 1 UNK1 0.1235 8 O 2.1943 -1.0326 -1.1784 O.3 1 UNK1 -0.4917 9 C7 2.7672 -2.0905 -1.9485 C.3 1 UNK1 0.0899 10 C8 1.7939 -3.2688 -1.9545 C.3 1 UNK1 -0.0136 11 C9 2.3716 -4.4993 -2.6422 C.3 1 UNK1 -0.0101 12 C10 2.6832 -4.2400 -4.0877 C.2 1 UNK1 0.0419 13 O1 3.7312 -3.7923 -4.5231 O.co2 1 UNK1 -0.5498 14 O2 1.6478 -4.4956 -4.9041 O.co2 1 UNK1 -0.5498 15 Cl 4.9362 4.1714 -0.8413 Cl 1 UNK1 -0.0835 16 H 0.6760 1.9015 0.7671 H 1 UNK1 0.0279 17 H1 1.0626 0.2144 1.0060 H 1 UNK1 0.0279 18 H2 0.2191 0.7214 -0.4377 H 1 UNK1 0.0279 19 H3 2.4927 3.2082 0.2077 H 1 UNK1 0.0636 20 H4 5.6656 1.7658 -2.1321 H 1 UNK1 0.0633 21 H5 4.5749 -0.3959 -2.2868 H 1 UNK1 0.0655 22 H6 3.6964 -2.3922 -1.5121 H 1 UNK1 0.0696 23 H7 2.9472 -1.7589 -2.9498 H 1 UNK1 0.0696 24 H8 0.9027 -2.9751 -2.4687 H 1 UNK1 0.0301 25 H9 1.5930 -3.5297 -0.9364 H 1 UNK1 0.0301 26 H10 1.6603 -5.2962 -2.5795 H 1 UNK1 0.0326 27 H11 3.2849 -4.7566 -2.1477 H 1 UNK1 0.0326 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 4 15 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 14 ar 15 12 13 ar 16 1 16 1 17 1 17 1 18 1 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBD02630 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3615 -0.2038 -2.5261 C.3 1 UNK1 -0.0136 2 C1 1.8333 -0.6234 -3.8957 C.3 1 UNK1 -0.0101 3 C2 0.9355 -1.8250 -3.8053 C.2 1 UNK1 0.0419 4 O -0.2778 -1.8166 -3.6769 O.co2 1 UNK1 -0.5498 5 O1 1.6160 -2.9870 -3.8101 O.co2 1 UNK1 -0.5498 6 C3 1.2547 0.1967 -1.5505 C.3 1 UNK1 0.0900 7 O2 0.5497 1.3171 -2.0853 O.3 1 UNK1 -0.4904 8 C4 -0.7345 1.5168 -1.6476 C.ar 1 UNK1 0.1402 9 C5 -1.2520 0.9710 -0.4701 C.ar 1 UNK1 0.0013 10 C6 -2.5873 1.1952 -0.1096 C.ar 1 UNK1 0.0628 11 C7 -3.4066 1.9904 -0.9168 C.ar 1 UNK1 0.0609 12 C8 -2.8882 2.5700 -2.0747 C.ar 1 UNK1 -0.0201 13 C9 -1.5580 2.3368 -2.4357 C.ar 1 UNK1 0.0840 14 Cl -0.9696 3.0778 -3.8825 Cl 1 UNK1 -0.0797 15 Cl1 -5.0634 2.2975 -0.5348 Cl 1 UNK1 -0.0820 16 Cl2 -3.1572 0.4566 1.3454 Cl 1 UNK1 -0.0819 17 H 2.9052 -1.0238 -2.1055 H 1 UNK1 0.0301 18 H1 2.9813 0.6558 -2.6741 H 1 UNK1 0.0301 19 H2 2.6629 -0.8582 -4.5294 H 1 UNK1 0.0326 20 H3 1.2617 0.1887 -4.2940 H 1 UNK1 0.0326 21 H4 1.6855 0.4604 -0.6072 H 1 UNK1 0.0696 22 H5 0.5808 -0.6226 -1.4108 H 1 UNK1 0.0696 23 H6 -0.6463 0.3985 0.1386 H 1 UNK1 0.0670 24 H7 -3.4859 3.1702 -2.6642 H 1 UNK1 0.0648 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 6 1 8 6 7 1 9 7 8 1 10 10 16 1 11 11 15 1 12 13 14 1 13 1 2 1 14 2 3 1 15 3 5 ar 16 3 4 ar 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 12 24 1 @MOLECULE FDBD02631 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0908 1.2137 -0.6094 C.3 1 UNK1 -0.0224 2 C1 4.0248 2.1901 0.1013 C.3 1 UNK1 0.1363 3 C2 3.5254 2.4075 1.5300 C.2 1 UNK1 0.0817 4 O 4.0781 2.0942 2.5716 O.co2 1 UNK1 -0.5460 5 O1 2.3371 3.0511 1.5733 O.co2 1 UNK1 -0.5460 6 O2 5.3263 1.6090 0.0546 O.3 1 UNK1 -0.4833 7 C3 6.4207 2.4131 0.2050 C.ar 1 UNK1 0.1228 8 C4 6.4170 3.7963 0.3934 C.ar 1 UNK1 -0.0198 9 C5 7.6245 4.4942 0.5113 C.ar 1 UNK1 -0.0569 10 C6 8.8389 3.8122 0.4502 C.ar 1 UNK1 -0.0432 11 C7 8.8418 2.4316 0.2744 C.ar 1 UNK1 0.0444 12 C8 7.6417 1.7342 0.1511 C.ar 1 UNK1 -0.0016 13 Cl 10.3370 1.5830 0.2056 Cl 1 UNK1 -0.0834 14 H 3.4340 1.0564 -1.6106 H 1 UNK1 0.0269 15 H1 2.1008 1.6190 -0.6313 H 1 UNK1 0.0269 16 H2 3.0830 0.2814 -0.0844 H 1 UNK1 0.0269 17 H3 4.0522 3.1537 -0.3631 H 1 UNK1 0.0793 18 H4 5.5211 4.3059 0.4459 H 1 UNK1 0.0654 19 H5 7.6158 5.5176 0.6440 H 1 UNK1 0.0619 20 H6 9.7292 4.3273 0.5347 H 1 UNK1 0.0632 21 H7 7.6543 0.7107 0.0192 H 1 UNK1 0.0669 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 1 2 1 8 2 6 1 9 6 7 1 10 11 13 1 11 2 3 1 12 3 5 ar 13 3 4 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 12 21 1 @MOLECULE FDBD02632 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0592 2.9501 -2.0587 C.3 1 UNK1 -0.0224 2 C1 5.5472 3.2880 -2.0018 C.3 1 UNK1 0.1363 3 C2 5.8396 4.0387 -0.7009 C.2 1 UNK1 0.0817 4 O 6.5741 3.6971 0.2119 O.co2 1 UNK1 -0.5460 5 O1 5.2038 5.2297 -0.6315 O.co2 1 UNK1 -0.5460 6 O2 6.2432 2.0470 -2.1011 O.3 1 UNK1 -0.4833 7 C3 7.5604 2.0493 -2.4627 C.ar 1 UNK1 0.1215 8 C4 8.3349 3.1666 -2.7776 C.ar 1 UNK1 -0.0185 9 C5 9.6790 3.0102 -3.1379 C.ar 1 UNK1 -0.0399 10 C6 10.2484 1.7393 -3.1791 C.ar 1 UNK1 0.0412 11 C7 9.4858 0.6198 -2.8632 C.ar 1 UNK1 -0.0399 12 C8 8.1448 0.7787 -2.5070 C.ar 1 UNK1 -0.0185 13 Cl 11.9002 1.5547 -3.6219 Cl 1 UNK1 -0.0835 14 H 3.8472 2.4247 -2.9664 H 1 UNK1 0.0269 15 H1 3.4868 3.8536 -2.0276 H 1 UNK1 0.0269 16 H2 3.8008 2.3352 -1.2220 H 1 UNK1 0.0269 17 H3 5.8632 3.9306 -2.7968 H 1 UNK1 0.0793 18 H4 7.9165 4.1094 -2.7449 H 1 UNK1 0.0654 19 H5 10.2488 3.8378 -3.3733 H 1 UNK1 0.0633 20 H6 9.9079 -0.3215 -2.8918 H 1 UNK1 0.0633 21 H7 7.5778 -0.0514 -2.2735 H 1 UNK1 0.0654 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 6 1 9 6 7 1 10 10 13 1 11 2 3 1 12 3 5 ar 13 3 4 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 8 18 1 19 9 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBD02633 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3859 -3.1992 -1.2666 C.3 1 UNK1 -0.0224 2 C1 6.8005 -2.6251 -1.2042 C.3 1 UNK1 0.1364 3 C2 7.5463 -3.2663 -0.0285 C.2 1 UNK1 0.0817 4 O 8.6058 -3.8697 -0.0592 O.co2 1 UNK1 -0.5460 5 O1 6.9359 -3.0566 1.1589 O.co2 1 UNK1 -0.5460 6 O2 7.3831 -2.8874 -2.4782 O.3 1 UNK1 -0.4819 7 C3 8.5601 -2.2904 -2.8383 C.ar 1 UNK1 0.1397 8 C4 9.2419 -1.3363 -2.0769 C.ar 1 UNK1 -0.0171 9 C5 10.4567 -0.8077 -2.5296 C.ar 1 UNK1 -0.0398 10 C6 10.9907 -1.2239 -3.7470 C.ar 1 UNK1 0.0426 11 C7 10.3204 -2.1597 -4.5256 C.ar 1 UNK1 -0.0215 12 C8 9.1095 -2.6875 -4.0717 C.ar 1 UNK1 0.0839 13 Cl 8.3102 -3.8475 -5.0780 Cl 1 UNK1 -0.0797 14 Cl1 12.4885 -0.5745 -4.2888 Cl 1 UNK1 -0.0835 15 H 4.8573 -2.7570 -2.0851 H 1 UNK1 0.0269 16 H1 4.8729 -2.9838 -0.3526 H 1 UNK1 0.0269 17 H2 5.4369 -4.2589 -1.4058 H 1 UNK1 0.0269 18 H3 6.8334 -1.5710 -1.0234 H 1 UNK1 0.0793 19 H4 8.8478 -1.0202 -1.1770 H 1 UNK1 0.0655 20 H5 10.9578 -0.1080 -1.9600 H 1 UNK1 0.0633 21 H6 10.7136 -2.4618 -5.4307 H 1 UNK1 0.0648 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 6 1 9 6 7 1 10 10 14 1 11 12 13 1 12 2 3 1 13 3 5 ar 14 3 4 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 8 19 1 20 9 20 1 21 11 21 1 @MOLECULE FDBD02634 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3466 2.1710 -0.0040 C.3 1 UNK1 -0.0224 2 C1 -0.1659 0.7174 0.4171 C.3 1 UNK1 0.1364 3 C2 0.8761 0.6537 1.5313 C.2 1 UNK1 0.0817 4 O 2.0469 0.3213 1.4397 O.co2 1 UNK1 -0.5460 5 O1 0.3688 1.0017 2.7363 O.co2 1 UNK1 -0.5460 6 O2 0.2489 -0.0128 -0.7466 O.3 1 UNK1 -0.4819 7 C3 -0.1821 -1.3131 -0.7024 C.ar 1 UNK1 0.1397 8 C4 0.7049 -2.2817 -0.2267 C.ar 1 UNK1 -0.0171 9 C5 0.3151 -3.6191 -0.1866 C.ar 1 UNK1 -0.0398 10 C6 -0.9512 -3.9870 -0.6434 C.ar 1 UNK1 0.0426 11 C7 -1.8310 -3.0302 -1.1482 C.ar 1 UNK1 -0.0215 12 C8 -1.4414 -1.6929 -1.1882 C.ar 1 UNK1 0.0839 13 Cl -2.5415 -0.5315 -1.8377 Cl 1 UNK1 -0.0797 14 Cl1 -1.4293 -5.6391 -0.5911 Cl 1 UNK1 -0.0835 15 H -0.6571 2.7509 0.8400 H 1 UNK1 0.0269 16 H1 -1.0906 2.2304 -0.7707 H 1 UNK1 0.0269 17 H2 0.5810 2.5523 -0.3769 H 1 UNK1 0.0269 18 H3 -1.0705 0.2898 0.7962 H 1 UNK1 0.0793 19 H4 1.6466 -2.0076 0.0943 H 1 UNK1 0.0655 20 H5 0.9612 -4.3355 0.1799 H 1 UNK1 0.0633 21 H6 -2.7637 -3.3104 -1.4896 H 1 UNK1 0.0648 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 6 7 1 8 10 14 1 9 12 13 1 10 2 3 1 11 3 5 ar 12 3 4 ar 13 2 6 1 14 2 1 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 8 19 1 20 9 20 1 21 11 21 1 @MOLECULE FDBD02635 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9289 0.3458 0.0769 C.3 1 UNK1 -0.0532 2 C1 2.4159 0.1463 -0.2252 C.3 1 UNK1 0.0208 3 C2 2.8003 0.8103 -1.5418 C.ar 1 UNK1 -0.0376 4 C3 2.6674 2.1940 -1.7340 C.ar 1 UNK1 -0.0565 5 C4 3.0212 2.7832 -2.9511 C.ar 1 UNK1 -0.0417 6 C5 3.5130 1.9995 -3.9970 C.ar 1 UNK1 0.0593 7 C6 3.6521 0.6200 -3.8212 C.ar 1 UNK1 0.0595 8 C7 3.2977 0.0316 -2.6004 C.ar 1 UNK1 -0.0382 9 Cl 4.2521 -0.4170 -5.0675 Cl 1 UNK1 -0.0820 10 Cl1 3.9284 2.7948 -5.4733 Cl 1 UNK1 -0.0820 11 C8 3.2650 0.6090 0.9504 C.2 1 UNK1 0.0489 12 O 4.1161 1.4817 0.9646 O.co2 1 UNK1 -0.5492 13 O1 3.0113 -0.0926 2.0769 O.co2 1 UNK1 -0.5492 14 H 0.6866 -0.1292 1.0046 H 1 UNK1 0.0239 15 H1 0.3443 -0.0861 -0.7084 H 1 UNK1 0.0239 16 H2 0.7162 1.3922 0.1457 H 1 UNK1 0.0239 17 H3 2.6099 -0.8983 -0.3521 H 1 UNK1 0.0406 18 H4 2.3044 2.7830 -0.9683 H 1 UNK1 0.0621 19 H5 2.9185 3.8023 -3.0774 H 1 UNK1 0.0633 20 H6 3.4033 -0.9875 -2.4768 H 1 UNK1 0.0635 @BOND 1 4 5 ar 2 5 6 ar 3 3 4 ar 4 3 8 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 11 1 9 11 13 ar 10 11 12 ar 11 2 3 1 12 6 10 1 13 7 9 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 4 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBD02636 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7292 -0.0412 -1.1254 C.3 1 UNK1 -0.0224 2 C1 5.8613 0.9606 -0.9082 C.3 1 UNK1 0.1364 3 C2 6.7159 0.4825 0.2710 C.2 1 UNK1 0.0817 4 O 7.8927 0.1565 0.2536 O.co2 1 UNK1 -0.5460 5 O1 6.0433 0.4970 1.4418 O.co2 1 UNK1 -0.5460 6 O2 6.5602 1.0470 -2.1490 O.3 1 UNK1 -0.4818 7 C3 7.5708 1.9593 -2.2974 C.ar 1 UNK1 0.1411 8 C4 7.8193 3.0212 -1.4222 C.ar 1 UNK1 0.0013 9 C5 8.9002 3.8856 -1.6440 C.ar 1 UNK1 0.0628 10 C6 9.7323 3.7020 -2.7529 C.ar 1 UNK1 0.0609 11 C7 9.4772 2.6610 -3.6451 C.ar 1 UNK1 -0.0201 12 C8 8.4017 1.7990 -3.4194 C.ar 1 UNK1 0.0840 13 Cl 8.1341 0.5272 -4.5607 Cl 1 UNK1 -0.0797 14 Cl1 11.0840 4.7271 -3.0771 Cl 1 UNK1 -0.0820 15 Cl2 9.1487 5.1616 -0.5042 Cl 1 UNK1 -0.0819 16 H 4.1225 0.2788 -1.9466 H 1 UNK1 0.0269 17 H1 4.1301 -0.0997 -0.2408 H 1 UNK1 0.0269 18 H2 5.1419 -1.0046 -1.3410 H 1 UNK1 0.0269 19 H3 5.5297 1.9434 -0.6454 H 1 UNK1 0.0793 20 H4 7.2030 3.1694 -0.6078 H 1 UNK1 0.0670 21 H5 10.0820 2.5278 -4.4706 H 1 UNK1 0.0648 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 6 1 9 6 7 1 10 9 15 1 11 10 14 1 12 12 13 1 13 2 3 1 14 3 5 ar 15 3 4 ar 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 8 20 1 21 11 21 1 @MOLECULE FDBD02637 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7941 1.3501 1.1864 C.3 1 UNK1 -0.0362 2 C1 3.0348 1.3630 0.3348 C.ar 1 UNK1 -0.0074 3 C2 3.7526 2.5590 0.1749 C.ar 1 UNK1 -0.0370 4 C3 4.8971 2.5870 -0.6175 C.ar 1 UNK1 0.0414 5 C4 5.3329 1.4332 -1.2608 C.ar 1 UNK1 -0.0399 6 C5 4.6259 0.2360 -1.1065 C.ar 1 UNK1 -0.0183 7 C6 3.4833 0.1883 -0.3006 C.ar 1 UNK1 0.1244 8 O 2.7301 -0.9273 -0.0575 O.3 1 UNK1 -0.4831 9 C7 3.1060 -2.1802 -0.6254 C.3 1 UNK1 0.1363 10 C8 2.4918 -3.2552 0.2679 C.3 1 UNK1 -0.0224 11 C9 2.5941 -2.3447 -2.0576 C.2 1 UNK1 0.0817 12 O1 2.0384 -1.5109 -2.7543 O.co2 1 UNK1 -0.5460 13 O2 2.8529 -3.5678 -2.5722 O.co2 1 UNK1 -0.5460 14 Cl 5.7745 4.0541 -0.8041 Cl 1 UNK1 -0.0835 15 H 1.6204 2.3304 1.5784 H 1 UNK1 0.0279 16 H1 1.9232 0.6606 1.9944 H 1 UNK1 0.0279 17 H2 0.9566 1.0501 0.5919 H 1 UNK1 0.0279 18 H3 3.4312 3.4193 0.6457 H 1 UNK1 0.0636 19 H4 6.1782 1.4604 -1.8522 H 1 UNK1 0.0633 20 H5 4.9490 -0.6167 -1.5898 H 1 UNK1 0.0655 21 H6 4.1724 -2.2515 -0.6757 H 1 UNK1 0.0793 22 H7 1.4281 -3.1404 0.2842 H 1 UNK1 0.0269 23 H8 2.8765 -3.1560 1.2614 H 1 UNK1 0.0269 24 H9 2.7403 -4.2226 -0.1159 H 1 UNK1 0.0269 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 4 14 1 9 7 8 1 10 8 9 1 11 9 11 1 12 11 13 ar 13 11 12 ar 14 9 10 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBD02638 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0837 -3.7474 2.0132 C.3 1 UNK1 -0.0362 2 C1 3.1308 -5.0138 1.2037 C.ar 1 UNK1 -0.0074 3 C2 4.1476 -5.9531 1.4367 C.ar 1 UNK1 -0.0370 4 C3 4.1991 -7.1293 0.6927 C.ar 1 UNK1 0.0414 5 C4 3.2491 -7.3801 -0.2925 C.ar 1 UNK1 -0.0399 6 C5 2.2332 -6.4509 -0.5342 C.ar 1 UNK1 -0.0183 7 C6 2.1615 -5.2736 0.2175 C.ar 1 UNK1 0.1244 8 O 1.2136 -4.2996 0.0381 O.3 1 UNK1 -0.4831 9 C7 -0.0727 -4.7093 -0.4232 C.3 1 UNK1 0.1363 10 C8 -0.8889 -3.4359 -0.6280 C.3 1 UNK1 -0.0224 11 C9 -0.8303 -5.6017 0.5604 C.2 1 UNK1 0.0817 12 O1 -0.6528 -5.7081 1.7639 O.co2 1 UNK1 -0.5460 13 O2 -1.8030 -6.3224 -0.0405 O.co2 1 UNK1 -0.5460 14 Cl 5.4489 -8.2748 0.9854 Cl 1 UNK1 -0.0835 15 H 3.9000 -3.7357 2.7049 H 1 UNK1 0.0279 16 H1 2.1598 -3.7020 2.5510 H 1 UNK1 0.0279 17 H2 3.1578 -2.9034 1.3597 H 1 UNK1 0.0279 18 H3 4.8593 -5.7715 2.1617 H 1 UNK1 0.0636 19 H4 3.2945 -8.2511 -0.8441 H 1 UNK1 0.0633 20 H5 1.5334 -6.6343 -1.2701 H 1 UNK1 0.0655 21 H6 0.0650 -5.2851 -1.3145 H 1 UNK1 0.0793 22 H7 -0.9820 -2.9182 0.3038 H 1 UNK1 0.0269 23 H8 -1.8618 -3.6907 -0.9932 H 1 UNK1 0.0269 24 H9 -0.3951 -2.8061 -1.3382 H 1 UNK1 0.0269 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 4 14 1 9 7 8 1 10 11 13 ar 11 11 12 ar 12 9 10 1 13 9 11 1 14 9 8 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBD02639 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5520 -1.2592 -1.2069 C.3 1 UNK1 -0.0224 2 C1 3.8344 -1.0134 -0.4258 C.3 1 UNK1 0.1363 3 C2 3.4950 -0.2942 0.8792 C.2 1 UNK1 0.0817 4 O 3.2723 -0.7890 1.9702 O.co2 1 UNK1 -0.5460 5 O1 3.4392 1.0452 0.7269 O.co2 1 UNK1 -0.5460 6 O2 4.4006 -2.2878 -0.1287 O.3 1 UNK1 -0.4833 7 C3 5.6904 -2.5242 -0.5060 C.ar 1 UNK1 0.1217 8 C4 6.3205 -2.0013 -1.6349 C.ar 1 UNK1 -0.0164 9 C5 7.6528 -2.3394 -1.9115 C.ar 1 UNK1 -0.0158 10 C6 8.3512 -3.2096 -1.0751 C.ar 1 UNK1 0.1306 11 C7 7.6908 -3.7922 0.0083 C.ar 1 UNK1 -0.0158 12 C8 6.3727 -3.4353 0.2977 C.ar 1 UNK1 -0.0164 13 O3 9.6485 -3.4957 -1.4396 O.3 1 UNK1 -0.4366 14 C9 10.5557 -3.8377 -0.4491 C.ar 1 UNK1 0.2391 15 C10 11.5836 -4.7264 -0.7741 C.ar 1 UNK1 0.1041 16 C11 12.4788 -5.1096 0.2272 C.ar 1 UNK1 -0.0184 17 C12 12.3275 -4.5824 1.5044 C.ar 1 UNK1 0.0607 18 C13 11.3090 -3.6719 1.7320 C.ar 1 UNK1 0.0498 19 N 10.4314 -3.2741 0.7801 N.ar 1 UNK1 -0.2183 20 Cl 13.3726 -5.0626 2.7772 Cl 1 UNK1 -0.0819 21 Cl1 11.7718 -5.3840 -2.3560 Cl 1 UNK1 -0.0780 22 H 2.7829 -1.7628 -2.1223 H 1 UNK1 0.0269 23 H1 2.0815 -0.3230 -1.4237 H 1 UNK1 0.0269 24 H2 1.8898 -1.8647 -0.6240 H 1 UNK1 0.0269 25 H3 4.5191 -0.4139 -0.9886 H 1 UNK1 0.0793 26 H4 5.8069 -1.3664 -2.2658 H 1 UNK1 0.0655 27 H5 8.1204 -1.9410 -2.7408 H 1 UNK1 0.0655 28 H6 8.1775 -4.4873 0.5956 H 1 UNK1 0.0655 29 H7 5.8988 -3.8504 1.1151 H 1 UNK1 0.0655 30 H8 13.2411 -5.7742 0.0219 H 1 UNK1 0.0649 31 H9 11.2134 -3.2744 2.6796 H 1 UNK1 0.0846 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 19 ar 8 14 15 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 15 21 1 19 17 20 1 20 2 3 1 21 3 5 ar 22 3 4 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 16 30 1 32 18 31 1 @MOLECULE FDBD02640 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4710 1.8110 0.7175 C.3 1 UNK1 -0.0224 2 C1 0.2676 0.9559 0.3270 C.3 1 UNK1 0.1363 3 C2 -0.8613 1.2357 1.3241 C.2 1 UNK1 0.0817 4 O -1.2836 0.5062 2.2050 O.co2 1 UNK1 -0.5460 5 O1 -1.4104 2.4597 1.1515 O.co2 1 UNK1 -0.5460 6 O2 0.7237 -0.3947 0.3244 O.3 1 UNK1 -0.4833 7 C3 -0.1370 -1.3585 -0.1199 C.ar 1 UNK1 0.1217 8 C4 0.1315 -2.6411 0.3621 C.ar 1 UNK1 -0.0164 9 C5 -0.6738 -3.7216 -0.0011 C.ar 1 UNK1 -0.0158 10 C6 -1.7670 -3.5217 -0.8456 C.ar 1 UNK1 0.1307 11 C7 -2.0095 -2.2498 -1.3675 C.ar 1 UNK1 -0.0158 12 C8 -1.1986 -1.1675 -1.0045 C.ar 1 UNK1 -0.0164 13 O3 -2.5934 -4.5323 -1.2824 O.3 1 UNK1 -0.4357 14 C9 -2.8748 -5.5624 -0.3986 C.ar 1 UNK1 0.2566 15 C10 -2.9522 -6.8485 -0.9199 C.ar 1 UNK1 0.1864 16 C11 -3.2215 -7.9100 -0.0657 C.ar 1 UNK1 -0.0013 17 C12 -3.4225 -7.6443 1.2838 C.ar 1 UNK1 0.0620 18 C13 -3.3595 -6.3272 1.7220 C.ar 1 UNK1 0.0499 19 N -3.0987 -5.2745 0.9095 N.ar 1 UNK1 -0.2171 20 Cl -3.7367 -8.9223 2.3849 Cl 1 UNK1 -0.0819 21 F -2.7504 -7.0839 -2.2238 F 1 UNK1 -0.1998 22 H 1.1851 2.8419 0.7357 H 1 UNK1 0.0269 23 H1 2.2550 1.6709 0.0030 H 1 UNK1 0.0269 24 H2 1.8161 1.5194 1.6874 H 1 UNK1 0.0269 25 H3 -0.1298 1.1752 -0.6419 H 1 UNK1 0.0793 26 H4 0.9338 -2.7917 0.9935 H 1 UNK1 0.0655 27 H5 -0.4613 -4.6669 0.3542 H 1 UNK1 0.0655 28 H6 -2.7917 -2.1063 -2.0253 H 1 UNK1 0.0655 29 H7 -1.3862 -0.2292 -1.3911 H 1 UNK1 0.0655 30 H8 -3.2713 -8.8760 -0.4254 H 1 UNK1 0.0663 31 H9 -3.5206 -6.1399 2.7240 H 1 UNK1 0.0846 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 19 ar 8 14 15 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 6 7 1 14 10 13 1 15 13 14 1 16 15 21 1 17 17 20 1 18 2 3 1 19 3 5 ar 20 3 4 ar 21 2 6 1 22 2 1 1 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 16 30 1 32 18 31 1 @MOLECULE FDBD02641 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9463 -1.1722 -1.3670 C.3 1 UNK1 -0.0224 2 C1 2.2034 -0.6099 -0.7143 C.3 1 UNK1 0.1363 3 C2 1.9615 -0.3578 0.7698 C.2 1 UNK1 0.0817 4 O 2.5725 -0.8212 1.7178 O.co2 1 UNK1 -0.5460 5 O1 0.9721 0.5386 0.9915 O.co2 1 UNK1 -0.5460 6 O2 3.2402 -1.5859 -0.8584 O.3 1 UNK1 -0.4833 7 C3 4.3486 -1.2489 -1.5808 C.ar 1 UNK1 0.1217 8 C4 4.3828 -0.3443 -2.6417 C.ar 1 UNK1 -0.0164 9 C5 5.5886 -0.0873 -3.3019 C.ar 1 UNK1 -0.0159 10 C6 6.7573 -0.7426 -2.9135 C.ar 1 UNK1 0.1287 11 C7 6.7137 -1.7005 -1.9013 C.ar 1 UNK1 -0.0159 12 C8 5.5115 -1.9418 -1.2319 C.ar 1 UNK1 -0.0164 13 O3 7.8899 -0.4684 -3.6413 O.3 1 UNK1 -0.4560 14 C9 9.0750 -0.2322 -2.9809 C.ar 1 UNK1 0.1285 15 C10 9.1762 0.3401 -1.7093 C.ar 1 UNK1 -0.0180 16 C11 10.4349 0.5711 -1.1456 C.ar 1 UNK1 -0.0399 17 C12 11.5869 0.2555 -1.8647 C.ar 1 UNK1 0.0412 18 C13 11.4930 -0.2874 -3.1446 C.ar 1 UNK1 -0.0399 19 C14 10.2355 -0.5277 -3.7025 C.ar 1 UNK1 -0.0180 20 Cl 13.1345 0.5498 -1.1733 Cl 1 UNK1 -0.0835 21 H 1.1307 -1.3439 -2.4069 H 1 UNK1 0.0269 22 H1 0.1442 -0.4725 -1.2578 H 1 UNK1 0.0269 23 H2 0.6814 -2.0950 -0.8946 H 1 UNK1 0.0269 24 H3 2.4741 0.3153 -1.1786 H 1 UNK1 0.0793 25 H4 3.5188 0.1352 -2.9394 H 1 UNK1 0.0655 26 H5 5.6139 0.5902 -4.0800 H 1 UNK1 0.0655 27 H6 7.5640 -2.2278 -1.6483 H 1 UNK1 0.0655 28 H7 5.4816 -2.6391 -0.4717 H 1 UNK1 0.0655 29 H8 8.3225 0.5919 -1.1870 H 1 UNK1 0.0655 30 H9 10.5110 0.9746 -0.1988 H 1 UNK1 0.0633 31 H10 12.3482 -0.5107 -3.6774 H 1 UNK1 0.0633 32 H11 10.1625 -0.9253 -4.6520 H 1 UNK1 0.0655 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 17 20 1 19 2 3 1 20 3 5 ar 21 3 4 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 15 29 1 31 16 30 1 32 18 31 1 33 19 32 1 @MOLECULE FDBD02642 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7248 1.3552 -2.3293 C.3 1 UNK1 -0.0224 2 C1 1.0865 0.5689 -1.1880 C.3 1 UNK1 0.1363 3 C2 2.2180 -0.0235 -0.3442 C.2 1 UNK1 0.0817 4 O 2.7307 -1.1251 -0.4499 O.co2 1 UNK1 -0.5460 5 O1 2.6481 0.8297 0.6108 O.co2 1 UNK1 -0.5460 6 O2 0.2253 -0.4007 -1.7828 O.3 1 UNK1 -0.4833 7 C3 -0.4962 -1.2046 -0.9432 C.ar 1 UNK1 0.1217 8 C4 -1.0204 -2.3544 -1.5410 C.ar 1 UNK1 -0.0164 9 C5 -1.7338 -3.2875 -0.7856 C.ar 1 UNK1 -0.0159 10 C6 -1.9017 -3.0836 0.5839 C.ar 1 UNK1 0.1288 11 C7 -1.4399 -1.9064 1.1716 C.ar 1 UNK1 -0.0159 12 C8 -0.7402 -0.9666 0.4103 C.ar 1 UNK1 -0.0164 13 O3 -2.5746 -3.9540 1.4075 O.3 1 UNK1 -0.4531 14 C9 -2.3405 -5.3053 1.2924 C.ar 1 UNK1 0.1635 15 C10 -1.1080 -5.8662 0.9413 C.ar 1 UNK1 -0.0152 16 C11 -0.9727 -7.2570 0.8561 C.ar 1 UNK1 -0.0407 17 C12 -2.0542 -8.0923 1.1507 C.ar 1 UNK1 0.0547 18 C13 -3.2743 -7.5349 1.5477 C.ar 1 UNK1 -0.0054 19 C14 -3.4035 -6.1497 1.6190 C.ar 1 UNK1 0.1666 20 F -4.5784 -5.6342 2.0056 F 1 UNK1 -0.2016 21 C15 -1.9201 -9.5156 1.0473 C.1 1 UNK1 0.0992 22 N -1.8124 -10.6679 0.9573 N.1 1 UNK1 -0.1909 23 H 2.3821 2.0975 -1.9271 H 1 UNK1 0.0269 24 H1 0.9596 1.8313 -2.9061 H 1 UNK1 0.0269 25 H2 2.2803 0.6882 -2.9550 H 1 UNK1 0.0269 26 H3 0.4900 1.1626 -0.5272 H 1 UNK1 0.0793 27 H4 -0.8788 -2.5153 -2.5505 H 1 UNK1 0.0655 28 H5 -2.1347 -4.1237 -1.2384 H 1 UNK1 0.0655 29 H6 -1.6156 -1.7286 2.1729 H 1 UNK1 0.0655 30 H7 -0.4034 -0.0955 0.8493 H 1 UNK1 0.0655 31 H8 -0.2995 -5.2555 0.7453 H 1 UNK1 0.0655 32 H9 -0.0691 -7.6681 0.5741 H 1 UNK1 0.0631 33 H10 -4.0720 -8.1448 1.7858 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 6 7 1 14 10 13 1 15 13 14 1 16 17 21 1 17 21 22 3 18 19 20 1 19 2 3 1 20 3 5 ar 21 3 4 ar 22 2 6 1 23 2 1 1 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 15 31 1 33 16 32 1 34 18 33 1 @MOLECULE FDBD02643 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3576 0.2329 0.3886 C.3 1 UNK1 -0.0224 2 C1 3.3065 0.0836 1.5741 C.3 1 UNK1 0.1363 3 C2 2.6743 -0.8537 2.6011 C.2 1 UNK1 0.0817 4 O 3.0031 -1.9940 2.8809 O.co2 1 UNK1 -0.5460 5 O1 1.6408 -0.2787 3.2593 O.co2 1 UNK1 -0.5460 6 O2 4.5348 -0.5120 1.1515 O.3 1 UNK1 -0.4833 7 C3 5.4072 0.2292 0.4098 C.ar 1 UNK1 0.1217 8 C4 5.5070 1.6195 0.4027 C.ar 1 UNK1 -0.0164 9 C5 6.4834 2.2435 -0.3824 C.ar 1 UNK1 -0.0159 10 C6 7.3662 1.4815 -1.1494 C.ar 1 UNK1 0.1287 11 C7 7.2363 0.0932 -1.1800 C.ar 1 UNK1 -0.0159 12 C8 6.2774 -0.5276 -0.3791 C.ar 1 UNK1 -0.0164 13 O3 8.2982 2.1779 -1.8834 O.3 1 UNK1 -0.4546 14 C9 9.5728 1.6657 -2.0100 C.ar 1 UNK1 0.1467 15 C10 10.2295 1.0065 -0.9616 C.ar 1 UNK1 -0.0165 16 C11 11.5227 0.5117 -1.1440 C.ar 1 UNK1 -0.0398 17 C12 12.1759 0.7099 -2.3590 C.ar 1 UNK1 0.0426 18 C13 11.5534 1.4049 -3.3930 C.ar 1 UNK1 -0.0215 19 C14 10.2539 1.8855 -3.2156 C.ar 1 UNK1 0.0845 20 Cl 9.5179 2.7486 -4.5187 Cl 1 UNK1 -0.0797 21 Cl1 13.7690 0.0988 -2.5783 Cl 1 UNK1 -0.0835 22 H 2.7930 0.8885 -0.3364 H 1 UNK1 0.0269 23 H1 1.4275 0.6409 0.7254 H 1 UNK1 0.0269 24 H2 2.1869 -0.7259 -0.0546 H 1 UNK1 0.0269 25 H3 3.4896 1.0523 1.9899 H 1 UNK1 0.0793 26 H4 4.8626 2.1873 0.9749 H 1 UNK1 0.0655 27 H5 6.5510 3.2732 -0.3942 H 1 UNK1 0.0655 28 H6 7.8461 -0.4717 -1.7917 H 1 UNK1 0.0655 29 H7 6.2100 -1.5574 -0.3692 H 1 UNK1 0.0655 30 H8 9.7561 0.8865 -0.0525 H 1 UNK1 0.0655 31 H9 11.9934 0.0006 -0.3810 H 1 UNK1 0.0633 32 H10 12.0489 1.5637 -4.2842 H 1 UNK1 0.0648 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 17 21 1 19 19 20 1 20 2 3 1 21 3 5 ar 22 3 4 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 15 30 1 32 16 31 1 33 18 32 1 @MOLECULE FDBD02644 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7249 -1.2863 -0.0527 C.3 1 UNK1 -0.0224 2 C1 3.6226 -1.1757 -1.2837 C.3 1 UNK1 0.1363 3 C2 2.9581 -1.8371 -2.4934 C.2 1 UNK1 0.0817 4 O 2.9191 -1.4175 -3.6402 O.co2 1 UNK1 -0.5460 5 O1 2.4324 -3.0511 -2.2212 O.co2 1 UNK1 -0.5460 6 O2 3.8432 0.2205 -1.4900 O.3 1 UNK1 -0.4833 7 C3 5.0453 0.6165 -2.0034 C.ar 1 UNK1 0.1217 8 C4 5.3721 1.9519 -1.7573 C.ar 1 UNK1 -0.0164 9 C5 6.5713 2.4906 -2.2275 C.ar 1 UNK1 -0.0157 10 C6 7.4564 1.6888 -2.9480 C.ar 1 UNK1 0.1336 11 C7 7.1150 0.3667 -3.2342 C.ar 1 UNK1 -0.0157 12 C8 5.9125 -0.1707 -2.7606 C.ar 1 UNK1 -0.0164 13 O3 8.6285 2.1588 -3.4870 O.3 1 UNK1 -0.4105 14 C9 9.4004 3.0037 -2.8145 C.ar 1 UNK1 0.4022 15 N 9.4202 3.2588 -1.5216 N.ar 1 UNK1 -0.1746 16 C10 10.3921 4.2179 -1.4130 C.ar 1 UNK1 0.1132 17 C11 10.8789 4.9122 -0.2968 C.ar 1 UNK1 -0.0311 18 C12 11.8820 5.8719 -0.5041 C.ar 1 UNK1 -0.0411 19 C13 12.3842 6.1238 -1.7876 C.ar 1 UNK1 0.0446 20 C14 11.9208 5.4341 -2.9124 C.ar 1 UNK1 0.0013 21 C15 10.9268 4.4960 -2.6614 C.ar 1 UNK1 0.1602 22 O4 10.2979 3.6967 -3.5724 O.2 1 UNK1 -0.4083 23 Cl 13.6062 7.3222 -1.9904 Cl 1 UNK1 -0.0834 24 H 3.2048 -0.8193 0.7818 H 1 UNK1 0.0269 25 H1 2.5488 -2.3182 0.1687 H 1 UNK1 0.0269 26 H2 1.7923 -0.7989 -0.2464 H 1 UNK1 0.0269 27 H3 4.5542 -1.6835 -1.1452 H 1 UNK1 0.0793 28 H4 4.7203 2.5468 -1.2222 H 1 UNK1 0.0655 29 H5 6.8022 3.4793 -2.0425 H 1 UNK1 0.0655 30 H6 7.7521 -0.2178 -3.7977 H 1 UNK1 0.0655 31 H7 5.6673 -1.1506 -2.9720 H 1 UNK1 0.0655 32 H8 10.5109 4.7235 0.6487 H 1 UNK1 0.0640 33 H9 12.2550 6.3996 0.3005 H 1 UNK1 0.0633 34 H10 12.2902 5.6091 -3.8600 H 1 UNK1 0.0670 @BOND 1 18 19 ar 2 19 20 ar 3 17 18 ar 4 16 17 ar 5 15 16 ar 6 16 21 ar 7 14 15 ar 8 14 22 ar 9 21 22 ar 10 20 21 ar 11 7 8 ar 12 8 9 ar 13 7 12 ar 14 11 12 ar 15 10 11 ar 16 9 10 ar 17 1 2 1 18 2 6 1 19 6 7 1 20 10 13 1 21 13 14 1 22 19 23 1 23 2 3 1 24 3 5 ar 25 3 4 ar 26 1 24 1 27 1 25 1 28 1 26 1 29 2 27 1 30 8 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 17 32 1 35 18 33 1 36 20 34 1 @MOLECULE FDBD02645 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5581 1.4227 -0.9521 C.3 1 UNK1 -0.0224 2 C1 2.0635 0.0307 -1.3350 C.3 1 UNK1 0.1363 3 C2 2.0908 -0.0932 -2.8606 C.2 1 UNK1 0.0817 4 O 1.1430 -0.1402 -3.6274 O.co2 1 UNK1 -0.5460 5 O1 3.3488 -0.1669 -3.3514 O.co2 1 UNK1 -0.5460 6 O2 0.7590 -0.1082 -0.7737 O.3 1 UNK1 -0.4833 7 C3 0.1924 -1.3521 -0.7515 C.ar 1 UNK1 0.1217 8 C4 0.8428 -2.5574 -1.0073 C.ar 1 UNK1 -0.0164 9 C5 0.1356 -3.7657 -0.9691 C.ar 1 UNK1 -0.0157 10 C6 -1.2237 -3.7850 -0.6552 C.ar 1 UNK1 0.1336 11 C7 -1.8731 -2.5770 -0.3918 C.ar 1 UNK1 -0.0157 12 C8 -1.1676 -1.3707 -0.4353 C.ar 1 UNK1 -0.0164 13 O3 -2.0267 -4.8996 -0.6472 O.3 1 UNK1 -0.4105 14 C9 -1.5593 -6.1405 -0.6864 C.ar 1 UNK1 0.4022 15 N -0.3722 -6.5993 -0.3461 N.ar 1 UNK1 -0.1746 16 C10 -0.4504 -7.9291 -0.6621 C.ar 1 UNK1 0.1132 17 C11 0.5034 -8.9509 -0.5763 C.ar 1 UNK1 -0.0311 18 C12 0.1346 -10.2344 -1.0088 C.ar 1 UNK1 -0.0411 19 C13 -1.1531 -10.4852 -1.5012 C.ar 1 UNK1 0.0446 20 C14 -2.1231 -9.4810 -1.5839 C.ar 1 UNK1 0.0013 21 C15 -1.7126 -8.2254 -1.1553 C.ar 1 UNK1 0.1602 22 O4 -2.4430 -7.0724 -1.1519 O.2 1 UNK1 -0.4083 23 Cl -1.5525 -12.0764 -2.0295 Cl 1 UNK1 -0.0834 24 H 3.5385 1.5755 -1.3525 H 1 UNK1 0.0269 25 H1 2.5907 1.5089 0.1139 H 1 UNK1 0.0269 26 H2 1.8918 2.1597 -1.3493 H 1 UNK1 0.0269 27 H3 2.6789 -0.7584 -0.9562 H 1 UNK1 0.0793 28 H4 1.8513 -2.5599 -1.2262 H 1 UNK1 0.0655 29 H5 0.6249 -4.6507 -1.1752 H 1 UNK1 0.0655 30 H6 -2.8796 -2.5747 -0.1637 H 1 UNK1 0.0655 31 H7 -1.6569 -0.4852 -0.2317 H 1 UNK1 0.0655 32 H8 1.4488 -8.7659 -0.2063 H 1 UNK1 0.0640 33 H9 0.8211 -11.0036 -0.9635 H 1 UNK1 0.0633 34 H10 -3.0757 -9.6602 -1.9381 H 1 UNK1 0.0670 @BOND 1 18 19 ar 2 19 20 ar 3 17 18 ar 4 16 17 ar 5 15 16 ar 6 16 21 ar 7 14 15 ar 8 14 22 ar 9 21 22 ar 10 20 21 ar 11 7 8 ar 12 8 9 ar 13 7 12 ar 14 11 12 ar 15 10 11 ar 16 9 10 ar 17 6 7 1 18 10 13 1 19 13 14 1 20 19 23 1 21 2 3 1 22 3 5 ar 23 3 4 ar 24 2 6 1 25 2 1 1 26 1 24 1 27 1 25 1 28 1 26 1 29 2 27 1 30 8 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 17 32 1 35 18 33 1 36 20 34 1 @MOLECULE FDBD02646 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9988 -0.3481 0.4445 C.3 1 UNK1 -0.0224 2 C1 3.4018 -1.8107 0.2967 C.3 1 UNK1 0.1363 3 C2 2.1240 -2.6415 0.3519 C.2 1 UNK1 0.0817 4 O 1.6558 -3.1605 1.3590 O.co2 1 UNK1 -0.5460 5 O1 1.4464 -2.7089 -0.8121 O.co2 1 UNK1 -0.5460 6 O2 4.0774 -2.0279 -0.9441 O.3 1 UNK1 -0.4833 7 C3 5.4428 -2.0960 -0.8843 C.ar 1 UNK1 0.1217 8 C4 6.2362 -1.2965 -0.0606 C.ar 1 UNK1 -0.0164 9 C5 7.6239 -1.4330 -0.0712 C.ar 1 UNK1 -0.0158 10 C6 8.2245 -2.4151 -0.8639 C.ar 1 UNK1 0.1306 11 C7 7.4438 -3.1605 -1.7461 C.ar 1 UNK1 -0.0158 12 C8 6.0560 -2.9932 -1.7620 C.ar 1 UNK1 -0.0164 13 O3 9.5788 -2.6770 -0.8551 O.3 1 UNK1 -0.4380 14 C9 10.2568 -2.6094 0.3448 C.ar 1 UNK1 0.2205 15 C10 9.6987 -2.9941 1.5613 C.ar 1 UNK1 0.0009 16 C11 10.4427 -2.8227 2.7264 C.ar 1 UNK1 -0.0436 17 C12 11.7450 -2.3269 2.6475 C.ar 1 UNK1 0.0731 18 C13 12.2457 -2.0486 1.3845 C.ar 1 UNK1 0.0430 19 N 11.5316 -2.1735 0.2388 N.ar 1 UNK1 -0.2204 20 C14 12.6012 -2.1141 3.8568 C.3 1 UNK1 0.4188 21 F 13.5375 -3.0860 4.0097 F 1 UNK1 -0.1658 22 F1 13.2844 -0.9369 3.8175 F 1 UNK1 -0.1658 23 F2 11.8913 -2.0904 5.0181 F 1 UNK1 -0.1658 24 H 3.8730 0.2679 0.4103 H 1 UNK1 0.0269 25 H1 2.5004 -0.2084 1.3810 H 1 UNK1 0.0269 26 H2 2.3401 -0.0772 -0.3540 H 1 UNK1 0.0269 27 H3 4.0736 -2.0912 1.0809 H 1 UNK1 0.0793 28 H4 5.7936 -0.6005 0.5597 H 1 UNK1 0.0655 29 H5 8.2079 -0.8084 0.5067 H 1 UNK1 0.0655 30 H6 7.8900 -3.8353 -2.3869 H 1 UNK1 0.0655 31 H7 5.4813 -3.5355 -2.4258 H 1 UNK1 0.0655 32 H8 8.7503 -3.3992 1.5990 H 1 UNK1 0.0671 33 H9 10.0331 -3.0611 3.6432 H 1 UNK1 0.0625 34 H10 13.2234 -1.7261 1.3122 H 1 UNK1 0.0836 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 17 20 1 19 20 23 1 20 20 22 1 21 20 21 1 22 2 3 1 23 3 5 ar 24 3 4 ar 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 8 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 16 33 1 35 18 34 1 @MOLECULE FDBD02647 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1322 1.6703 1.2419 C.3 1 UNK1 -0.0224 2 C1 2.1680 0.2549 0.6745 C.3 1 UNK1 0.1363 3 C2 3.3674 0.1515 -0.2645 C.2 1 UNK1 0.0817 4 O 4.5076 -0.1338 0.0712 O.co2 1 UNK1 -0.5460 5 O1 3.0962 0.4467 -1.5508 O.co2 1 UNK1 -0.5460 6 O2 0.9051 0.0210 0.0562 O.3 1 UNK1 -0.4833 7 C3 0.4575 -1.2696 0.0103 C.ar 1 UNK1 0.1217 8 C4 1.2576 -2.4117 0.0376 C.ar 1 UNK1 -0.0164 9 C5 0.6680 -3.6798 -0.0171 C.ar 1 UNK1 -0.0158 10 C6 -0.7197 -3.8146 -0.0932 C.ar 1 UNK1 0.1306 11 C7 -1.5163 -2.6722 -0.1713 C.ar 1 UNK1 -0.0158 12 C8 -0.9270 -1.4064 -0.1130 C.ar 1 UNK1 -0.0164 13 O3 -1.1973 -5.1000 -0.1947 O.3 1 UNK1 -0.4380 14 C9 -2.4114 -5.4184 0.3990 C.ar 1 UNK1 0.2205 15 C10 -3.0884 -6.5014 -0.1407 C.ar 1 UNK1 0.0009 16 C11 -4.3068 -6.8708 0.4247 C.ar 1 UNK1 -0.0436 17 C12 -4.8063 -6.1562 1.5181 C.ar 1 UNK1 0.0731 18 C13 -4.0378 -5.1067 2.0036 C.ar 1 UNK1 0.0430 19 N -2.8509 -4.7296 1.4766 N.ar 1 UNK1 -0.2204 20 C14 -6.1197 -6.4717 2.1633 C.3 1 UNK1 0.4188 21 F -5.9982 -6.7530 3.4892 F 1 UNK1 -0.1658 22 F1 -7.0009 -5.4373 2.0797 F 1 UNK1 -0.1658 23 F2 -6.7519 -7.5440 1.6106 F 1 UNK1 -0.1658 24 H 3.0658 1.8877 1.7173 H 1 UNK1 0.0269 25 H1 1.3408 1.7476 1.9579 H 1 UNK1 0.0269 26 H2 1.9648 2.3685 0.4485 H 1 UNK1 0.0269 27 H3 2.3034 -0.5061 1.4144 H 1 UNK1 0.0793 28 H4 2.2839 -2.3217 0.0981 H 1 UNK1 0.0655 29 H5 1.2638 -4.5223 -0.0011 H 1 UNK1 0.0655 30 H6 -2.5395 -2.7617 -0.2720 H 1 UNK1 0.0655 31 H7 -1.5210 -0.5639 -0.1616 H 1 UNK1 0.0655 32 H8 -2.6989 -7.0216 -0.9424 H 1 UNK1 0.0671 33 H9 -4.8377 -7.6672 0.0389 H 1 UNK1 0.0625 34 H10 -4.3946 -4.5817 2.8173 H 1 UNK1 0.0836 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 6 7 1 14 10 13 1 15 13 14 1 16 17 20 1 17 20 23 1 18 20 22 1 19 20 21 1 20 2 3 1 21 3 5 ar 22 3 4 ar 23 2 6 1 24 2 1 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 8 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 16 33 1 35 18 34 1 @MOLECULE FDBD02648 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1448 -0.3744 1.4156 C.3 1 UNK1 -0.0224 2 C1 2.5804 -0.7022 1.8226 C.3 1 UNK1 0.1363 3 C2 2.8326 -2.1873 1.5501 C.2 1 UNK1 0.0817 4 O 3.6116 -2.6778 0.7473 O.co2 1 UNK1 -0.5460 5 O1 2.0982 -2.9951 2.3423 O.co2 1 UNK1 -0.5460 6 O2 3.4103 0.1781 1.0710 O.3 1 UNK1 -0.4833 7 C3 4.7161 0.3386 1.4344 C.ar 1 UNK1 0.1217 8 C4 5.4260 1.2300 0.6270 C.ar 1 UNK1 -0.0164 9 C5 6.7825 1.4831 0.8517 C.ar 1 UNK1 -0.0158 10 C6 7.4437 0.8642 1.9112 C.ar 1 UNK1 0.1306 11 C7 6.7343 -0.0322 2.7174 C.ar 1 UNK1 -0.0158 12 C8 5.3766 -0.2947 2.4839 C.ar 1 UNK1 -0.0164 13 O3 8.7790 0.9972 2.2248 O.3 1 UNK1 -0.4366 14 C9 9.5337 1.9789 1.6070 C.ar 1 UNK1 0.2390 15 C10 10.7957 1.6384 1.1262 C.ar 1 UNK1 0.1033 16 C11 11.5585 2.6306 0.5118 C.ar 1 UNK1 -0.0251 17 C12 11.0530 3.9330 0.4096 C.ar 1 UNK1 0.0745 18 C13 9.8018 4.1835 0.9575 C.ar 1 UNK1 0.0431 19 N 9.0428 3.2449 1.5659 N.ar 1 UNK1 -0.2192 20 C14 11.7905 5.0359 -0.2842 C.3 1 UNK1 0.4189 21 F 11.1897 5.4030 -1.4482 F 1 UNK1 -0.1658 22 F1 11.8723 6.1662 0.4686 F 1 UNK1 -0.1658 23 F2 13.0702 4.7087 -0.6100 F 1 UNK1 -0.1658 24 Cl 11.4349 0.0438 1.2464 Cl 1 UNK1 -0.0780 25 H 0.9497 0.6615 1.5992 H 1 UNK1 0.0269 26 H1 0.4665 -0.9720 1.9880 H 1 UNK1 0.0269 27 H2 1.0127 -0.5832 0.3745 H 1 UNK1 0.0269 28 H3 2.7860 -0.5551 2.8623 H 1 UNK1 0.0793 29 H4 4.9415 1.7095 -0.1478 H 1 UNK1 0.0655 30 H5 7.2953 2.1295 0.2318 H 1 UNK1 0.0655 31 H6 7.2173 -0.5075 3.4957 H 1 UNK1 0.0655 32 H7 4.8673 -0.9570 3.0897 H 1 UNK1 0.0655 33 H8 12.4922 2.4063 0.1337 H 1 UNK1 0.0640 34 H9 9.4291 5.1439 0.8965 H 1 UNK1 0.0836 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 19 ar 8 14 15 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 15 24 1 19 17 20 1 20 20 23 1 21 20 22 1 22 20 21 1 23 2 3 1 24 3 5 ar 25 3 4 ar 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 16 33 1 35 18 34 1 @MOLECULE FDBD02649 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3151 0.5706 -0.6728 C.3 1 UNK1 -0.0224 2 C1 1.9332 0.4655 -1.3040 C.3 1 UNK1 0.1363 3 C2 1.5184 1.8129 -1.8904 C.2 1 UNK1 0.0817 4 O 0.5464 2.4915 -1.5991 O.co2 1 UNK1 -0.5460 5 O1 2.3455 2.2267 -2.8782 O.co2 1 UNK1 -0.5460 6 O2 1.0208 0.0959 -0.2671 O.3 1 UNK1 -0.4833 7 C3 0.2769 -1.0320 -0.4601 C.ar 1 UNK1 0.1217 8 C4 0.7264 -2.1929 -1.0880 C.ar 1 UNK1 -0.0164 9 C5 -0.1303 -3.2911 -1.2219 C.ar 1 UNK1 -0.0158 10 C6 -1.4306 -3.2406 -0.7145 C.ar 1 UNK1 0.1306 11 C7 -1.8507 -2.1064 -0.0177 C.ar 1 UNK1 -0.0158 12 C8 -1.0015 -1.0037 0.0976 C.ar 1 UNK1 -0.0164 13 O3 -2.1822 -4.3835 -0.8641 O.3 1 UNK1 -0.4366 14 C9 -3.5588 -4.2690 -1.0036 C.ar 1 UNK1 0.2390 15 C10 -4.3504 -5.3202 -0.5492 C.ar 1 UNK1 0.1033 16 C11 -5.7348 -5.2083 -0.6772 C.ar 1 UNK1 -0.0251 17 C12 -6.2893 -4.0640 -1.2639 C.ar 1 UNK1 0.0745 18 C13 -5.4161 -3.0864 -1.7196 C.ar 1 UNK1 0.0431 19 N -4.0711 -3.1694 -1.6155 N.ar 1 UNK1 -0.2192 20 C14 -7.7660 -3.8532 -1.3927 C.3 1 UNK1 0.4189 21 F -8.2071 -2.8182 -0.6276 F 1 UNK1 -0.1658 22 F1 -8.1443 -3.5660 -2.6674 F 1 UNK1 -0.1658 23 F2 -8.5010 -4.9355 -1.0179 F 1 UNK1 -0.1658 24 Cl -3.6881 -6.7340 0.1769 Cl 1 UNK1 -0.0780 25 H 4.0288 0.8467 -1.4207 H 1 UNK1 0.0269 26 H1 3.5875 -0.3744 -0.2514 H 1 UNK1 0.0269 27 H2 3.3000 1.3134 0.0972 H 1 UNK1 0.0269 28 H3 1.9357 -0.2577 -2.0926 H 1 UNK1 0.0793 29 H4 1.6902 -2.2422 -1.4537 H 1 UNK1 0.0655 30 H5 0.2009 -4.1442 -1.6988 H 1 UNK1 0.0655 31 H6 -2.7886 -2.0827 0.4122 H 1 UNK1 0.0655 32 H7 -1.3223 -0.1610 0.5995 H 1 UNK1 0.0655 33 H8 -6.3486 -5.9665 -0.3406 H 1 UNK1 0.0640 34 H9 -5.8176 -2.2461 -2.1644 H 1 UNK1 0.0836 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 19 ar 8 14 15 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 15 16 ar 13 6 7 1 14 10 13 1 15 13 14 1 16 15 24 1 17 17 20 1 18 20 23 1 19 20 22 1 20 20 21 1 21 2 3 1 22 3 5 ar 23 3 4 ar 24 2 6 1 25 2 1 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 16 33 1 35 18 34 1 @MOLECULE FDBD02650 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9448 -0.7498 -0.5950 C.3 1 UNK1 -0.0190 2 C1 2.8286 -0.0025 0.4028 C.3 1 UNK1 0.1748 3 C2 1.9327 0.8877 1.2907 C.2 1 UNK1 0.2786 4 O 1.5522 0.5328 2.4088 O.2 1 UNK1 -0.2694 5 N 1.5563 2.1064 0.7516 N.am 1 UNK1 -0.1778 6 C3 0.3060 2.7378 1.1215 C.3 1 UNK1 0.0442 7 C4 -0.4787 2.7143 -0.1623 C.3 1 UNK1 -0.0090 8 C5 0.6211 2.9772 -1.1606 C.3 1 UNK1 0.0750 9 O1 1.7765 2.2963 -0.6426 O.3 1 UNK1 -0.2770 10 O2 3.4895 -0.9973 1.1911 O.3 1 UNK1 -0.4798 11 C6 4.8513 -0.9006 1.2619 C.ar 1 UNK1 0.1218 12 C7 5.5549 0.2986 1.3708 C.ar 1 UNK1 -0.0164 13 C8 6.9519 0.2831 1.4276 C.ar 1 UNK1 -0.0158 14 C9 7.6440 -0.9300 1.4142 C.ar 1 UNK1 0.1306 15 C10 6.9392 -2.1304 1.3188 C.ar 1 UNK1 -0.0158 16 C11 5.5436 -2.1127 1.2633 C.ar 1 UNK1 -0.0164 17 O3 9.0156 -0.8514 1.3883 O.3 1 UNK1 -0.4366 18 C12 9.7524 -1.7207 2.1831 C.ar 1 UNK1 0.2391 19 C13 11.0833 -1.9475 1.8276 C.ar 1 UNK1 0.1041 20 C14 11.8591 -2.7786 2.6346 C.ar 1 UNK1 -0.0184 21 C15 11.2861 -3.3436 3.7682 C.ar 1 UNK1 0.0607 22 C16 9.9609 -3.0546 4.0586 C.ar 1 UNK1 0.0498 23 N1 9.1821 -2.2502 3.2964 N.ar 1 UNK1 -0.2183 24 Cl 12.2051 -4.3742 4.7868 Cl 1 UNK1 -0.0819 25 Cl1 11.7989 -1.2410 0.4278 Cl 1 UNK1 -0.0780 26 H 2.5552 -1.3709 -1.2167 H 1 UNK1 0.0270 27 H1 1.4181 -0.0443 -1.2031 H 1 UNK1 0.0270 28 H2 1.2423 -1.3575 -0.0639 H 1 UNK1 0.0270 29 H3 3.5466 0.6235 -0.0846 H 1 UNK1 0.0829 30 H4 0.4663 3.7415 1.4558 H 1 UNK1 0.0490 31 H5 -0.1926 2.2440 1.9293 H 1 UNK1 0.0490 32 H6 -0.9413 1.7633 -0.3253 H 1 UNK1 0.0304 33 H7 -1.2918 3.4088 -0.2010 H 1 UNK1 0.0304 34 H8 0.3560 2.5874 -2.1212 H 1 UNK1 0.0584 35 H9 0.8002 4.0242 -1.2893 H 1 UNK1 0.0584 36 H10 5.0456 1.1954 1.4094 H 1 UNK1 0.0655 37 H11 7.4739 1.1718 1.4796 H 1 UNK1 0.0655 38 H12 7.4472 -3.0282 1.2893 H 1 UNK1 0.0655 39 H13 5.0209 -3.0016 1.2231 H 1 UNK1 0.0655 40 H14 12.8440 -2.9715 2.3940 H 1 UNK1 0.0649 41 H15 9.5447 -3.4765 4.9035 H 1 UNK1 0.0846 @BOND 1 11 12 ar 2 12 13 ar 3 11 16 ar 4 15 16 ar 5 14 15 ar 6 13 14 ar 7 18 23 ar 8 18 19 ar 9 22 23 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 5 9 1 14 5 6 1 15 8 9 1 16 7 8 1 17 6 7 1 18 1 2 1 19 2 10 1 20 10 11 1 21 14 17 1 22 17 18 1 23 19 25 1 24 21 24 1 25 2 3 1 26 3 5 am 27 3 4 2 28 1 26 1 29 1 27 1 30 1 28 1 31 2 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 12 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 20 40 1 43 22 41 1 @MOLECULE FDBD02651 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7782 -5.4243 5.9572 C.3 1 UNK1 -0.0306 2 C1 3.9175 -4.9400 4.8037 C.3 1 UNK1 0.0898 3 O 4.6648 -4.9327 3.5794 O.3 1 UNK1 -0.4621 4 C2 5.4687 -3.8448 3.3808 C.2 1 UNK1 0.3527 5 O1 5.5675 -2.8954 4.1496 O.2 1 UNK1 -0.2463 6 C3 6.2386 -3.9878 2.0514 C.3 1 UNK1 0.2196 7 C4 5.3935 -3.4332 0.9141 C.2 1 UNK1 -0.0288 8 C5 4.6810 -4.2370 0.1045 C.2 1 UNK1 -0.0957 9 C6 5.3932 -1.9398 0.7212 C.3 1 UNK1 -0.0400 10 O2 7.4735 -3.2660 2.0770 O.3 1 UNK1 -0.4428 11 C7 8.3889 -3.7565 2.9523 C.2 1 UNK1 0.3491 12 O3 8.2598 -4.8129 3.5641 O.2 1 UNK1 -0.2466 13 C8 9.5899 -2.8245 3.1226 C.3 1 UNK1 0.1933 14 C9 10.8594 -3.6024 2.7882 C.3 1 UNK1 -0.0171 15 O4 9.4876 -1.6812 2.2729 O.3 1 UNK1 -0.4779 16 C10 10.1293 -0.5293 2.6298 C.ar 1 UNK1 0.1219 17 C11 10.8575 -0.3231 3.7997 C.ar 1 UNK1 -0.0164 18 C12 11.5016 0.8948 4.0188 C.ar 1 UNK1 -0.0158 19 C13 11.4556 1.9019 3.0490 C.ar 1 UNK1 0.1306 20 C14 10.6841 1.7260 1.9046 C.ar 1 UNK1 -0.0158 21 C15 10.0264 0.5102 1.6976 C.ar 1 UNK1 -0.0164 22 O5 12.1344 3.0920 3.1939 O.3 1 UNK1 -0.4366 23 C16 13.4481 2.9794 3.6233 C.ar 1 UNK1 0.2394 24 C17 13.9373 3.9236 4.5041 C.ar 1 UNK1 0.0902 25 N 15.1689 3.8208 5.0604 N.ar 1 UNK1 -0.2481 26 C18 15.8981 2.7419 4.7063 C.ar 1 UNK1 0.0908 27 C19 17.1441 2.5318 5.2799 C.ar 1 UNK1 -0.0159 28 C20 17.9045 1.4127 4.9462 C.ar 1 UNK1 0.0431 29 C21 17.4296 0.4913 4.0212 C.ar 1 UNK1 -0.0412 30 C22 16.1815 0.6962 3.4351 C.ar 1 UNK1 -0.0327 31 C23 15.4056 1.7978 3.7681 C.ar 1 UNK1 0.0931 32 N1 14.1914 1.9253 3.2140 N.ar 1 UNK1 -0.2097 33 Cl 19.4329 1.1606 5.6915 Cl 1 UNK1 -0.0835 34 H 4.2013 -5.4215 6.8584 H 1 UNK1 0.0262 35 H1 5.6206 -4.7745 6.0710 H 1 UNK1 0.0262 36 H2 5.1191 -6.4182 5.7551 H 1 UNK1 0.0262 37 H3 3.5767 -3.9475 5.0127 H 1 UNK1 0.0694 38 H4 3.0855 -5.6038 4.6940 H 1 UNK1 0.0694 39 H5 6.4454 -5.0279 1.9086 H 1 UNK1 0.0902 40 H6 4.6927 -5.2585 0.2511 H 1 UNK1 0.0536 41 H7 4.1227 -3.8322 -0.6633 H 1 UNK1 0.0536 42 H8 6.0169 -1.4844 1.4618 H 1 UNK1 0.0276 43 H9 4.3946 -1.5679 0.8181 H 1 UNK1 0.0276 44 H10 5.7679 -1.7060 -0.2534 H 1 UNK1 0.0276 45 H11 9.6170 -2.4764 4.1340 H 1 UNK1 0.0849 46 H12 10.8133 -3.9415 1.7744 H 1 UNK1 0.0271 47 H13 10.9443 -4.4448 3.4425 H 1 UNK1 0.0271 48 H14 11.7108 -2.9664 2.9132 H 1 UNK1 0.0271 49 H15 10.9205 -1.0731 4.5058 H 1 UNK1 0.0655 50 H16 12.0143 1.0535 4.9003 H 1 UNK1 0.0655 51 H17 10.5981 2.4877 1.2136 H 1 UNK1 0.0655 52 H18 9.4577 0.3770 0.8468 H 1 UNK1 0.0655 53 H19 13.3459 4.7338 4.7467 H 1 UNK1 0.0884 54 H20 17.5123 3.2129 5.9622 H 1 UNK1 0.0654 55 H21 17.9944 -0.3354 3.7708 H 1 UNK1 0.0633 56 H22 15.8286 0.0177 2.7422 H 1 UNK1 0.0640 @BOND 1 23 24 ar 2 24 25 ar 3 23 32 ar 4 31 32 ar 5 30 31 ar 6 26 31 ar 7 29 30 ar 8 28 29 ar 9 27 28 ar 10 26 27 ar 11 25 26 ar 12 16 17 ar 13 17 18 ar 14 16 21 ar 15 20 21 ar 16 19 20 ar 17 18 19 ar 18 1 2 1 19 2 3 1 20 3 4 1 21 4 6 1 22 6 10 1 23 10 11 1 24 11 13 1 25 13 15 1 26 15 16 1 27 19 22 1 28 22 23 1 29 28 33 1 30 13 14 1 31 11 12 2 32 6 7 1 33 7 9 1 34 7 8 2 35 4 5 2 36 1 34 1 37 1 35 1 38 1 36 1 39 2 37 1 40 2 38 1 41 6 39 1 42 8 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 9 44 1 47 13 45 1 48 14 46 1 49 14 47 1 50 14 48 1 51 17 49 1 52 18 50 1 53 20 51 1 54 21 52 1 55 24 53 1 56 27 54 1 57 29 55 1 58 30 56 1 @MOLECULE FDBD02652 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3707 9.2568 2.7888 C.3 1 UNK1 -0.0234 2 C1 5.7005 10.3870 2.0475 C.2 1 UNK1 0.0515 3 N 4.8129 10.2217 1.1135 N.2 1 UNK1 -0.0945 4 O 4.5401 8.8627 0.9082 O.2 1 UNK1 -0.3904 5 C2 3.9445 8.7122 -0.3791 C.3 1 UNK1 0.1517 6 C3 3.5937 7.2466 -0.5890 C.3 1 UNK1 0.1290 7 O1 3.1246 7.0217 -1.9269 O.3 1 UNK1 -0.4586 8 C4 4.0984 6.7483 -2.8402 C.2 1 UNK1 0.3481 9 O2 5.2942 6.6637 -2.5838 O.2 1 UNK1 -0.2467 10 C5 3.5248 6.5590 -4.2466 C.3 1 UNK1 0.1932 11 C6 2.6533 5.3046 -4.2474 C.3 1 UNK1 -0.0172 12 O3 2.7191 7.6292 -4.7247 O.3 1 UNK1 -0.4779 13 C7 3.3243 8.8033 -5.0733 C.ar 1 UNK1 0.1219 14 C8 4.6650 9.1387 -4.8867 C.ar 1 UNK1 -0.0164 15 C9 5.1259 10.4155 -5.2323 C.ar 1 UNK1 -0.0158 16 C10 4.2580 11.3627 -5.7772 C.ar 1 UNK1 0.1306 17 C11 2.9354 11.0012 -6.0355 C.ar 1 UNK1 -0.0158 18 C12 2.4693 9.7382 -5.6606 C.ar 1 UNK1 -0.0164 19 O4 4.8195 12.5773 -6.0963 O.3 1 UNK1 -0.4366 20 C13 4.0457 13.7261 -6.0311 C.ar 1 UNK1 0.2394 21 C14 4.4805 14.8224 -6.7536 C.ar 1 UNK1 0.0902 22 N1 3.7861 15.9848 -6.8028 N.ar 1 UNK1 -0.2481 23 C15 2.6343 16.0195 -6.1042 C.ar 1 UNK1 0.0908 24 C16 1.8355 17.1530 -6.1546 C.ar 1 UNK1 -0.0159 25 C17 0.6256 17.2027 -5.4666 C.ar 1 UNK1 0.0431 26 C18 0.2077 16.1204 -4.7024 C.ar 1 UNK1 -0.0412 27 C19 1.0099 14.9815 -4.6364 C.ar 1 UNK1 -0.0327 28 C20 2.2092 14.9069 -5.3313 C.ar 1 UNK1 0.0931 29 N2 2.9252 13.7718 -5.2773 N.ar 1 UNK1 -0.2097 30 Cl -0.3625 18.6059 -5.5709 Cl 1 UNK1 -0.0835 31 C21 6.0929 11.7926 2.4192 C.3 1 UNK1 -0.0234 32 H 7.0580 9.6576 3.5042 H 1 UNK1 0.0290 33 H1 6.8994 8.6384 2.0938 H 1 UNK1 0.0290 34 H2 5.6300 8.6729 3.2941 H 1 UNK1 0.0290 35 H3 4.6341 9.0285 -1.1336 H 1 UNK1 0.0758 36 H4 3.0596 9.3104 -0.4423 H 1 UNK1 0.0758 37 H5 2.8273 6.9666 0.1032 H 1 UNK1 0.0733 38 H6 4.4725 6.6572 -0.4299 H 1 UNK1 0.0733 39 H7 4.3738 6.4979 -4.8950 H 1 UNK1 0.0849 40 H8 1.8295 5.4422 -3.5786 H 1 UNK1 0.0271 41 H9 3.2356 4.4656 -3.9282 H 1 UNK1 0.0271 42 H10 2.2843 5.1273 -5.2360 H 1 UNK1 0.0271 43 H11 5.3192 8.4445 -4.4930 H 1 UNK1 0.0655 44 H12 6.1177 10.6582 -5.0824 H 1 UNK1 0.0655 45 H13 2.3009 11.6669 -6.5037 H 1 UNK1 0.0655 46 H14 1.4796 9.4931 -5.8200 H 1 UNK1 0.0655 47 H15 5.3681 14.7523 -7.2754 H 1 UNK1 0.0884 48 H16 2.1414 17.9685 -6.7082 H 1 UNK1 0.0654 49 H17 -0.6867 16.1588 -4.1891 H 1 UNK1 0.0633 50 H18 0.7066 14.1803 -4.0610 H 1 UNK1 0.0640 51 H19 6.8272 11.7641 3.1970 H 1 UNK1 0.0290 52 H20 5.2304 12.3248 2.7623 H 1 UNK1 0.0290 53 H21 6.5000 12.2877 1.5624 H 1 UNK1 0.0290 @BOND 1 20 21 ar 2 21 22 ar 3 20 29 ar 4 28 29 ar 5 27 28 ar 6 23 28 ar 7 26 27 ar 8 25 26 ar 9 24 25 ar 10 23 24 ar 11 22 23 ar 12 13 14 ar 13 14 15 ar 14 13 18 ar 15 17 18 ar 16 16 17 ar 17 15 16 ar 18 1 2 1 19 2 31 1 20 2 3 2 21 3 4 1 22 4 5 1 23 5 6 1 24 6 7 1 25 7 8 1 26 8 10 1 27 10 12 1 28 12 13 1 29 16 19 1 30 19 20 1 31 25 30 1 32 10 11 1 33 8 9 2 34 1 32 1 35 1 33 1 36 1 34 1 37 5 35 1 38 5 36 1 39 6 37 1 40 6 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 14 43 1 46 15 44 1 47 17 45 1 48 18 46 1 49 21 47 1 50 24 48 1 51 26 49 1 52 27 50 1 53 31 51 1 54 31 52 1 55 31 53 1 @MOLECULE FDBD02653 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7207 -0.9161 1.0046 C.3 1 UNK1 -0.0224 2 C1 2.6246 -1.8408 -0.2071 C.3 1 UNK1 0.1363 3 C2 1.2218 -2.4452 -0.2775 C.2 1 UNK1 0.0817 4 O 0.4832 -2.6733 0.6693 O.co2 1 UNK1 -0.5460 5 O1 0.8384 -2.8015 -1.5189 O.co2 1 UNK1 -0.5460 6 O2 2.8793 -1.0783 -1.3945 O.3 1 UNK1 -0.4833 7 C3 4.2023 -0.9971 -1.7269 C.ar 1 UNK1 0.1217 8 C4 4.7414 0.2798 -1.8710 C.ar 1 UNK1 -0.0164 9 C5 6.0845 0.4357 -2.2172 C.ar 1 UNK1 -0.0158 10 C6 6.8910 -0.6896 -2.4052 C.ar 1 UNK1 0.1306 11 C7 6.3289 -1.9663 -2.3337 C.ar 1 UNK1 -0.0158 12 C8 4.9810 -2.1218 -1.9996 C.ar 1 UNK1 -0.0164 13 O3 8.2148 -0.6191 -2.7685 O.3 1 UNK1 -0.4366 14 C9 9.0561 0.2273 -2.0580 C.ar 1 UNK1 0.2394 15 C10 10.3292 0.4151 -2.5656 C.ar 1 UNK1 0.0902 16 N 11.2423 1.2175 -1.9679 N.ar 1 UNK1 -0.2481 17 C11 10.8440 1.8346 -0.8388 C.ar 1 UNK1 0.0908 18 C12 11.7163 2.6924 -0.1842 C.ar 1 UNK1 -0.0159 19 C13 11.3256 3.3565 0.9759 C.ar 1 UNK1 0.0431 20 C14 10.0532 3.1635 1.4992 C.ar 1 UNK1 -0.0412 21 C15 9.1720 2.2973 0.8512 C.ar 1 UNK1 -0.0327 22 C16 9.5424 1.6304 -0.3092 C.ar 1 UNK1 0.0931 23 N1 8.6554 0.8176 -0.9096 N.ar 1 UNK1 -0.2097 24 Cl 12.4197 4.4245 1.7622 Cl 1 UNK1 -0.0835 25 H 3.7024 -0.4933 1.0536 H 1 UNK1 0.0269 26 H1 2.5283 -1.4754 1.8963 H 1 UNK1 0.0269 27 H2 1.9987 -0.1317 0.9128 H 1 UNK1 0.0269 28 H3 3.3434 -2.6287 -0.1214 H 1 UNK1 0.0793 29 H4 4.1474 1.1104 -1.7217 H 1 UNK1 0.0655 30 H5 6.4814 1.3811 -2.3342 H 1 UNK1 0.0655 31 H6 6.9103 -2.7965 -2.5280 H 1 UNK1 0.0655 32 H7 4.5635 -3.0645 -1.9548 H 1 UNK1 0.0655 33 H8 10.5938 -0.0756 -3.4341 H 1 UNK1 0.0884 34 H9 12.6655 2.8400 -0.5613 H 1 UNK1 0.0654 35 H10 9.7628 3.6558 2.3585 H 1 UNK1 0.0633 36 H11 8.2280 2.1496 1.2412 H 1 UNK1 0.0640 @BOND 1 14 15 ar 2 15 16 ar 3 14 23 ar 4 22 23 ar 5 21 22 ar 6 17 22 ar 7 20 21 ar 8 19 20 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 7 8 ar 13 8 9 ar 14 7 12 ar 15 11 12 ar 16 10 11 ar 17 9 10 ar 18 1 2 1 19 2 6 1 20 6 7 1 21 10 13 1 22 13 14 1 23 19 24 1 24 2 3 1 25 3 5 ar 26 3 4 ar 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 12 32 1 35 15 33 1 36 18 34 1 37 20 35 1 38 21 36 1 @MOLECULE FDBD02654 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9216 1.1226 0.1764 C.3 1 UNK1 -0.0224 2 C1 2.2803 -0.0181 -0.6104 C.3 1 UNK1 0.1363 3 C2 2.2165 0.3439 -2.0938 C.2 1 UNK1 0.0817 4 O 1.2441 0.3114 -2.8316 O.co2 1 UNK1 -0.5460 5 O1 3.4189 0.6830 -2.6115 O.co2 1 UNK1 -0.5460 6 O2 0.9849 -0.2205 -0.0444 O.3 1 UNK1 -0.4833 7 C3 0.4034 -1.4519 -0.1568 C.ar 1 UNK1 0.1217 8 C4 0.8741 -2.5198 -0.9185 C.ar 1 UNK1 -0.0164 9 C5 0.1861 -3.7377 -0.9231 C.ar 1 UNK1 -0.0158 10 C6 -0.9584 -3.9062 -0.1419 C.ar 1 UNK1 0.1306 11 C7 -1.4640 -2.8240 0.5759 C.ar 1 UNK1 -0.0158 12 C8 -0.7811 -1.6045 0.5693 C.ar 1 UNK1 -0.0164 13 O3 -1.6861 -5.0729 -0.0959 O.3 1 UNK1 -0.4366 14 C9 -0.9928 -6.2744 -0.0217 C.ar 1 UNK1 0.2394 15 C10 -1.6690 -7.4237 -0.3859 C.ar 1 UNK1 0.0902 16 N -1.0819 -8.6452 -0.3801 N.ar 1 UNK1 -0.2481 17 C11 0.2081 -8.6845 0.0051 C.ar 1 UNK1 0.0908 18 C12 0.8910 -9.8943 -0.0012 C.ar 1 UNK1 -0.0159 19 C13 2.2319 -9.9569 0.3715 C.ar 1 UNK1 0.0431 20 C14 2.9062 -8.8084 0.7658 C.ar 1 UNK1 -0.0412 21 C15 2.2261 -7.5901 0.7826 C.ar 1 UNK1 -0.0327 22 C16 0.8932 -7.5077 0.4052 C.ar 1 UNK1 0.0931 23 N1 0.2883 -6.3081 0.4093 N.ar 1 UNK1 -0.2097 24 Cl 3.0607 -11.4636 0.3364 Cl 1 UNK1 -0.0835 25 H 3.9005 1.3161 -0.2098 H 1 UNK1 0.0269 26 H1 2.9930 0.8482 1.2082 H 1 UNK1 0.0269 27 H2 2.3206 2.0029 0.0822 H 1 UNK1 0.0269 28 H3 2.8483 -0.9227 -0.5470 H 1 UNK1 0.0793 29 H4 1.7327 -2.4118 -1.4808 H 1 UNK1 0.0655 30 H5 0.5269 -4.5168 -1.5079 H 1 UNK1 0.0655 31 H6 -2.3408 -2.9228 1.1112 H 1 UNK1 0.0655 32 H7 -1.1559 -0.8073 1.1069 H 1 UNK1 0.0655 33 H8 -2.6575 -7.3488 -0.6728 H 1 UNK1 0.0884 34 H9 0.3995 -10.7562 -0.2851 H 1 UNK1 0.0654 35 H10 3.8991 -8.8556 1.0432 H 1 UNK1 0.0633 36 H11 2.7227 -6.7360 1.0807 H 1 UNK1 0.0640 @BOND 1 14 15 ar 2 15 16 ar 3 14 23 ar 4 22 23 ar 5 21 22 ar 6 17 22 ar 7 20 21 ar 8 19 20 ar 9 18 19 ar 10 17 18 ar 11 16 17 ar 12 7 8 ar 13 8 9 ar 14 7 12 ar 15 11 12 ar 16 10 11 ar 17 9 10 ar 18 6 7 1 19 10 13 1 20 13 14 1 21 19 24 1 22 2 3 1 23 3 5 ar 24 3 4 ar 25 2 6 1 26 2 1 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 12 32 1 35 15 33 1 36 18 34 1 37 20 35 1 38 21 36 1 @MOLECULE FDBD02655 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1699 3.6159 1.3650 C.3 1 UNK1 -0.0224 2 C1 2.1473 2.2479 2.0426 C.3 1 UNK1 0.1363 3 C2 0.7029 1.7656 2.0325 C.2 1 UNK1 0.0817 4 O -0.1211 1.9686 2.9153 O.co2 1 UNK1 -0.5460 5 O1 0.3250 1.1356 0.8991 O.co2 1 UNK1 -0.5460 6 O2 2.9548 1.2860 1.3625 O.3 1 UNK1 -0.4833 7 C3 4.3093 1.4425 1.3535 C.ar 1 UNK1 0.1217 8 C4 4.9693 0.6747 0.3932 C.ar 1 UNK1 -0.0164 9 C5 6.3524 0.7686 0.2340 C.ar 1 UNK1 -0.0159 10 C6 7.0779 1.6954 0.9781 C.ar 1 UNK1 0.1287 11 C7 6.4383 2.3956 2.0012 C.ar 1 UNK1 -0.0159 12 C8 5.0576 2.2595 2.1999 C.ar 1 UNK1 -0.0164 13 O3 8.4389 1.8453 0.8562 O.3 1 UNK1 -0.4560 14 C9 8.9631 2.4025 -0.2941 C.ar 1 UNK1 0.1285 15 C10 10.0645 3.2467 -0.1081 C.ar 1 UNK1 -0.0188 16 C11 10.7701 3.7594 -1.2057 C.ar 1 UNK1 -0.0466 17 C12 10.3944 3.4236 -2.5127 C.ar 1 UNK1 0.0550 18 C13 9.2804 2.5922 -2.6943 C.ar 1 UNK1 -0.0466 19 C14 8.5729 2.0943 -1.5958 C.ar 1 UNK1 -0.0188 20 C15 11.1760 3.8928 -3.7152 C.3 1 UNK1 0.4174 21 F 11.8129 2.8678 -4.3486 F 1 UNK1 -0.1659 22 F1 10.3858 4.4769 -4.6586 F 1 UNK1 -0.1659 23 F2 12.1420 4.8057 -3.4189 F 1 UNK1 -0.1659 24 H 3.1719 3.9909 1.3519 H 1 UNK1 0.0269 25 H1 1.5428 4.2927 1.9069 H 1 UNK1 0.0269 26 H2 1.8107 3.5228 0.3614 H 1 UNK1 0.0269 27 H3 2.5408 2.3485 3.0325 H 1 UNK1 0.0793 28 H4 4.4289 0.0308 -0.2054 H 1 UNK1 0.0655 29 H5 6.8377 0.1510 -0.4354 H 1 UNK1 0.0655 30 H6 6.9856 3.0181 2.6160 H 1 UNK1 0.0655 31 H7 4.5950 2.7638 2.9724 H 1 UNK1 0.0655 32 H8 10.3606 3.4946 0.8489 H 1 UNK1 0.0654 33 H9 11.5726 4.3892 -1.0495 H 1 UNK1 0.0624 34 H10 8.9790 2.3448 -3.6498 H 1 UNK1 0.0624 35 H11 7.7506 1.4904 -1.7512 H 1 UNK1 0.0654 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 6 1 15 6 7 1 16 10 13 1 17 13 14 1 18 17 20 1 19 20 23 1 20 20 22 1 21 20 21 1 22 2 3 1 23 3 5 ar 24 3 4 ar 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 8 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 19 35 1 @MOLECULE FDBD02656 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8441 -3.0162 -2.4914 C.3 1 UNK1 0.0323 2 N -1.7769 -2.2424 -3.7336 N.ar 1 UNK1 -0.2485 3 C1 -1.3096 -0.9839 -3.8566 C.ar 1 UNK1 0.2062 4 C2 -1.4182 -0.6297 -5.1693 C.ar 1 UNK1 0.0873 5 C3 -1.9743 -1.7236 -5.8601 C.ar 1 UNK1 0.0622 6 N1 -2.1812 -2.6846 -4.9991 N.ar 1 UNK1 -0.1774 7 C4 -1.0224 0.6733 -5.7624 C.ar 1 UNK1 0.2094 8 N2 -0.3915 1.6780 -5.1387 N.ar 1 UNK1 -0.1076 9 N3 -0.2337 2.6247 -6.0004 N.ar 1 UNK1 -0.0460 10 N4 -0.7365 2.2534 -7.1258 N.ar 1 UNK1 -0.1659 11 C5 -0.7529 3.0545 -8.3522 C.3 1 UNK1 0.0516 12 N5 -1.2182 1.0641 -7.0057 N.ar 1 UNK1 -0.1305 13 S -0.6740 0.0217 -2.5568 S.O2 1 UNK1 0.0933 14 O -1.0917 1.3507 -2.8368 O.2 1 UNK1 -0.1484 15 O1 -0.9813 -0.6502 -1.3429 O.2 1 UNK1 -0.1484 16 N6 0.9764 0.0120 -2.6918 N.am 1 UNK1 -0.1676 17 C6 1.6564 -1.1444 -2.5618 C.2 1 UNK1 0.3253 18 O2 1.0541 -2.1930 -2.4369 O.2 1 UNK1 -0.2508 19 N7 3.0041 -1.1383 -2.5705 N.am 1 UNK1 -0.2369 20 C7 3.7054 -2.3118 -2.3261 C.ar 1 UNK1 0.2289 21 N8 3.0384 -3.4496 -2.2117 N.ar 1 UNK1 -0.1789 22 C8 3.6764 -4.5919 -1.9784 C.ar 1 UNK1 0.2225 23 C9 5.0612 -4.5806 -1.8546 C.ar 1 UNK1 0.0616 24 C10 5.7273 -3.3668 -1.9807 C.ar 1 UNK1 0.2225 25 N9 5.0240 -2.2645 -2.2189 N.ar 1 UNK1 -0.1789 26 O3 7.0767 -3.3091 -1.8672 O.3 1 UNK1 -0.4795 27 C11 7.6854 -2.0241 -2.0095 C.3 1 UNK1 0.0804 28 O4 2.9862 -5.7525 -1.8622 O.3 1 UNK1 -0.4795 29 C12 1.5825 -5.7016 -2.1251 C.3 1 UNK1 0.0804 30 H -0.9158 -3.5717 -2.3587 H 1 UNK1 0.0473 31 H1 -1.9862 -2.3393 -1.6490 H 1 UNK1 0.0473 32 H2 -2.6805 -3.7133 -2.5424 H 1 UNK1 0.0473 33 H3 -2.1885 -1.7630 -6.9179 H 1 UNK1 0.0856 34 H4 0.1884 2.9216 -8.8856 H 1 UNK1 0.0491 35 H5 -1.5785 2.7314 -8.9863 H 1 UNK1 0.0491 36 H6 -0.8806 4.1066 -8.0973 H 1 UNK1 0.0491 37 H7 1.4538 0.8385 -2.8643 H 1 UNK1 0.1782 38 H8 3.4843 -0.3143 -2.7473 H 1 UNK1 0.1593 39 H9 5.6066 -5.4932 -1.6645 H 1 UNK1 0.0724 40 H10 7.2981 -1.3518 -1.2438 H 1 UNK1 0.0660 41 H11 8.7654 -2.1191 -1.8969 H 1 UNK1 0.0660 42 H12 7.4569 -1.6211 -2.9961 H 1 UNK1 0.0660 43 H13 1.0958 -5.0726 -1.3798 H 1 UNK1 0.0660 44 H14 1.4137 -5.2851 -3.1182 H 1 UNK1 0.0660 45 H15 1.1673 -6.7083 -2.0780 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 6 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 7 1 11 5 6 ar 12 5 33 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 10 11 1 18 10 12 ar 19 11 34 1 20 11 35 1 21 11 36 1 22 13 14 2 23 13 15 2 24 13 16 1 25 16 17 am 26 16 37 1 27 17 18 2 28 17 19 am 29 19 20 1 30 19 38 1 31 20 25 ar 32 20 21 ar 33 21 22 ar 34 22 23 ar 35 22 28 1 36 23 24 ar 37 23 39 1 38 24 25 ar 39 24 26 1 40 26 27 1 41 27 40 1 42 27 41 1 43 27 42 1 44 28 29 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE FDBD02657 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5984 0.2326 0.6492 C.3 1 UNK1 -0.0157 2 N 1.9966 0.1847 0.2159 N.4 1 UNK1 0.3279 3 C1 2.8435 -0.9738 0.1406 C.3 1 UNK1 0.0139 4 C2 4.1886 -0.4896 -0.1275 C.3 1 UNK1 0.0367 5 C3 4.1107 0.9593 -0.2380 C.3 1 UNK1 0.0139 6 C4 5.2872 1.8647 -0.4813 C.3 1 UNK1 0.0037 7 C5 6.4215 1.3693 -1.1379 C.3 1 UNK1 -0.0451 8 C6 7.5179 2.2030 -1.3720 C.3 1 UNK1 -0.0526 9 C7 7.4949 3.5261 -0.9391 C.3 1 UNK1 -0.0530 10 C8 6.3791 4.0174 -0.2659 C.3 1 UNK1 -0.0526 11 C9 5.2771 3.1895 -0.0344 C.3 1 UNK1 -0.0451 12 N1 2.7270 1.3059 -0.0606 N.4 1 UNK1 0.3279 13 C10 2.1109 2.6193 -0.2639 C.3 1 UNK1 -0.0157 14 C11 2.4689 -2.4229 0.2877 C.3 1 UNK1 0.0037 15 C12 1.1827 -2.8658 -0.0369 C.3 1 UNK1 -0.0451 16 C13 0.8503 -4.2164 0.0995 C.3 1 UNK1 -0.0526 17 C14 1.7987 -5.1282 0.5562 C.3 1 UNK1 -0.0530 18 C15 3.0859 -4.6957 0.8656 C.3 1 UNK1 -0.0526 19 C16 3.4258 -3.3479 0.7244 C.3 1 UNK1 -0.0451 20 H 0.2389 -0.7631 0.8047 H 1 UNK1 0.0792 21 H1 0.0079 0.7115 -0.1037 H 1 UNK1 0.0792 22 H2 0.5269 0.7844 1.5631 H 1 UNK1 0.0792 23 H3 1.0398 -0.0815 -0.0165 H 1 UNK1 0.2352 24 H4 2.3782 -1.9197 0.3244 H 1 UNK1 0.0870 25 H5 4.8426 -0.7614 0.6745 H 1 UNK1 0.0376 26 H6 4.5741 -0.9189 -1.0286 H 1 UNK1 0.0376 27 H7 4.7830 1.7675 -0.4371 H 1 UNK1 0.0870 28 H8 4.4269 2.2002 -1.0219 H 1 UNK1 0.0356 29 H9 6.0943 1.0152 -2.0931 H 1 UNK1 0.0270 30 H10 6.8067 0.6475 -0.4483 H 1 UNK1 0.0270 31 H11 7.6656 2.2278 -2.4315 H 1 UNK1 0.0265 32 H12 8.2905 1.7641 -0.7759 H 1 UNK1 0.0265 33 H13 8.3315 3.6517 -0.2840 H 1 UNK1 0.0265 34 H14 7.4982 4.0845 -1.8518 H 1 UNK1 0.0265 35 H15 6.7197 4.3518 0.6917 H 1 UNK1 0.0265 36 H16 5.9933 4.7546 -0.9386 H 1 UNK1 0.0265 37 H17 5.1342 3.1560 1.0255 H 1 UNK1 0.0270 38 H18 4.5055 3.6399 -0.6232 H 1 UNK1 0.0270 39 H19 2.6835 2.2640 0.2866 H 1 UNK1 0.2352 40 H20 1.4427 2.5745 -1.0984 H 1 UNK1 0.0792 41 H21 2.8733 3.3450 -0.4561 H 1 UNK1 0.0792 42 H22 1.5667 2.8978 0.6143 H 1 UNK1 0.0792 43 H23 1.9504 -1.8630 1.0378 H 1 UNK1 0.0356 44 H24 1.0184 -2.6100 -1.0628 H 1 UNK1 0.0270 45 H25 0.5672 -2.3874 0.6960 H 1 UNK1 0.0270 46 H26 0.5368 -4.5555 -0.8657 H 1 UNK1 0.0265 47 H27 0.1209 -4.2103 0.8823 H 1 UNK1 0.0265 48 H28 1.3993 -5.5709 1.4447 H 1 UNK1 0.0265 49 H29 1.9500 -5.7698 -0.2866 H 1 UNK1 0.0265 50 H30 3.2592 -4.9517 1.8900 H 1 UNK1 0.0265 51 H31 3.6905 -5.1791 0.1269 H 1 UNK1 0.0265 52 H32 3.7630 -3.0131 1.6831 H 1 UNK1 0.0270 53 H33 4.1380 -3.3579 -0.0740 H 1 UNK1 0.0270 @BOND 1 6 7 1 2 7 8 1 3 6 11 1 4 10 11 1 5 9 10 1 6 8 9 1 7 14 15 1 8 15 16 1 9 14 19 1 10 18 19 1 11 17 18 1 12 16 17 1 13 4 5 1 14 5 12 1 15 3 4 1 16 2 3 1 17 2 12 1 18 1 2 1 19 3 14 1 20 5 6 1 21 12 13 1 22 1 20 1 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 19 52 1 55 19 53 1 @MOLECULE FDBD02658 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0323 2 N 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.2470 3 C1 0.0077 -0.7817 -1.0917 C.ar 1 UNK1 0.2109 4 C2 0.0283 -2.0955 -0.6652 C.ar 1 UNK1 0.1420 5 C3 0.0349 -2.0744 0.7491 C.ar 1 UNK1 0.1669 6 Cl 0.0596 -3.4631 1.7905 Cl 1 UNK1 -0.0592 7 N1 0.0245 -0.8271 1.1334 N.ar 1 UNK1 -0.1572 8 C4 0.0406 -3.2929 -1.5219 C.2 1 UNK1 0.3433 9 O 1.0980 -3.7724 -1.8810 O.2 1 UNK1 -0.2449 10 O1 -1.1207 -3.8572 -1.9079 O.3 1 UNK1 -0.4770 11 S -0.0088 -0.2285 -2.7645 S.O2 1 UNK1 0.0934 12 O2 -0.5418 -1.2968 -3.5352 O.2 1 UNK1 -0.1484 13 O3 -0.5720 1.0760 -2.7502 O.2 1 UNK1 -0.1484 14 N2 1.5682 -0.0518 -3.2380 N.am 1 UNK1 -0.1676 15 C5 2.3731 -1.1300 -3.3163 C.2 1 UNK1 0.3253 16 O4 1.9415 -2.2322 -3.0393 O.2 1 UNK1 -0.2508 17 N3 3.6566 -0.9862 -3.7016 N.am 1 UNK1 -0.2369 18 C6 4.4860 -2.0972 -3.7823 C.ar 1 UNK1 0.2289 19 N4 3.9969 -3.2901 -3.4820 N.ar 1 UNK1 -0.1789 20 C7 4.7612 -4.3753 -3.5484 C.ar 1 UNK1 0.2225 21 C8 6.0892 -4.2450 -3.9391 C.ar 1 UNK1 0.0616 22 C9 6.5674 -2.9762 -4.2466 C.ar 1 UNK1 0.2225 23 N5 5.7438 -1.9365 -4.1626 N.ar 1 UNK1 -0.1789 24 O5 7.8552 -2.8026 -4.6319 O.3 1 UNK1 -0.4795 25 C10 8.2687 -1.4677 -4.9303 C.3 1 UNK1 0.0804 26 O6 4.2529 -5.5930 -3.2390 O.3 1 UNK1 -0.4795 27 C11 2.8798 -5.6422 -2.8462 C.3 1 UNK1 0.0804 28 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0473 29 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0473 30 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0473 31 H3 -1.0621 -4.6419 -2.4700 H 1 UNK1 0.2954 32 H4 1.9126 0.8276 -3.4590 H 1 UNK1 0.1782 33 H5 4.0010 -0.1067 -3.9226 H 1 UNK1 0.1593 34 H6 6.7342 -5.1089 -4.0018 H 1 UNK1 0.0724 35 H7 9.3182 -1.4697 -5.2247 H 1 UNK1 0.0660 36 H8 7.6632 -1.0736 -5.7465 H 1 UNK1 0.0660 37 H9 8.1402 -0.8416 -4.0474 H 1 UNK1 0.0660 38 H10 2.7342 -5.0293 -1.9567 H 1 UNK1 0.0660 39 H11 2.2566 -5.2618 -3.6555 H 1 UNK1 0.0660 40 H12 2.6013 -6.6729 -2.6269 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 11 1 9 4 5 ar 10 4 8 1 11 5 6 1 12 5 7 ar 13 8 9 2 14 8 10 1 15 10 31 1 16 11 12 2 17 11 13 2 18 11 14 1 19 14 15 am 20 14 32 1 21 15 16 2 22 15 17 am 23 17 18 1 24 17 33 1 25 18 23 ar 26 18 19 ar 27 19 20 ar 28 20 21 ar 29 20 26 1 30 21 22 ar 31 21 34 1 32 22 23 ar 33 22 24 1 34 24 25 1 35 25 35 1 36 25 36 1 37 25 37 1 38 26 27 1 39 27 38 1 40 27 39 1 41 27 40 1 @MOLECULE FDBD02659 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1172 2.0604 0.9275 C.3 1 UNK1 -0.0244 2 C1 0.0031 0.5492 0.7172 C.3 1 UNK1 0.1354 3 C2 0.5789 0.1710 -0.6550 C.3 1 UNK1 0.1544 4 O 0.4748 -1.2490 -0.8054 O.2 1 UNK1 -0.3872 5 N 0.9037 -1.9820 0.3241 N.2 1 UNK1 -0.0450 6 C3 1.0268 -1.4451 1.4924 C.2 1 UNK1 0.2651 7 C4 1.4728 -2.2886 2.6214 C.ar 1 UNK1 0.1227 8 C5 0.6415 -2.9686 3.5380 C.ar 1 UNK1 0.1652 9 Cl -1.0945 -2.9626 3.5386 Cl 1 UNK1 -0.0592 10 N1 1.4068 -3.6033 4.3851 N.ar 1 UNK1 -0.1573 11 N2 2.7448 -3.3616 4.0535 N.ar 1 UNK1 -0.2470 12 C6 3.9125 -3.8941 4.7601 C.3 1 UNK1 0.0323 13 C7 2.7768 -2.5623 2.9712 C.ar 1 UNK1 0.2092 14 S 4.2215 -1.9654 2.1582 S.O2 1 UNK1 0.0934 15 O1 3.7773 -1.0265 1.1885 O.2 1 UNK1 -0.1484 16 O2 5.1537 -1.6438 3.1814 O.2 1 UNK1 -0.1484 17 N3 4.8705 -3.2353 1.3166 N.am 1 UNK1 -0.1676 18 C8 4.1672 -3.8158 0.3242 C.2 1 UNK1 0.3253 19 O3 3.0981 -3.3484 -0.0170 O.2 1 UNK1 -0.2508 20 N4 4.6491 -4.9145 -0.2898 N.am 1 UNK1 -0.2369 21 C9 3.9761 -5.4528 -1.3789 C.ar 1 UNK1 0.2289 22 N5 2.8120 -4.9348 -1.7377 N.ar 1 UNK1 -0.1789 23 C10 2.1402 -5.4240 -2.7749 C.ar 1 UNK1 0.2225 24 C11 2.6756 -6.4929 -3.4847 C.ar 1 UNK1 0.0616 25 C12 3.9003 -7.0105 -3.0784 C.ar 1 UNK1 0.2225 26 N6 4.5180 -6.4672 -2.0345 N.ar 1 UNK1 -0.1789 27 O4 4.4593 -8.0522 -3.7412 O.3 1 UNK1 -0.4795 28 C13 5.7192 -8.5257 -3.2610 C.3 1 UNK1 0.0804 29 O5 0.9486 -4.8882 -3.1356 O.3 1 UNK1 -0.4795 30 C14 0.5175 -3.7266 -2.4237 C.3 1 UNK1 0.0804 31 O6 0.7620 -0.1380 1.7193 O.2 1 UNK1 -0.4674 32 H 1.1630 2.3592 0.8561 H 1 UNK1 0.0266 33 H1 -0.4616 2.5784 0.1629 H 1 UNK1 0.0266 34 H2 -0.2684 2.3202 1.9134 H 1 UNK1 0.0266 35 H3 -1.0426 0.2471 0.7750 H 1 UNK1 0.0766 36 H4 0.0108 0.6671 -1.4419 H 1 UNK1 0.0761 37 H5 1.6252 0.4713 -0.7106 H 1 UNK1 0.0761 38 H6 4.1982 -4.8499 4.3209 H 1 UNK1 0.0473 39 H7 4.7415 -3.1918 4.6728 H 1 UNK1 0.0473 40 H8 3.6664 -4.0368 5.8123 H 1 UNK1 0.0473 41 H9 5.7569 -3.5614 1.5379 H 1 UNK1 0.1782 42 H10 5.4660 -5.3293 0.0289 H 1 UNK1 0.1593 43 H11 2.1522 -6.9115 -4.3316 H 1 UNK1 0.0724 44 H12 6.0536 -9.3590 -3.8789 H 1 UNK1 0.0660 45 H13 6.4523 -7.7205 -3.3093 H 1 UNK1 0.0660 46 H14 5.6127 -8.8587 -2.2286 H 1 UNK1 0.0660 47 H15 0.5094 -3.9380 -1.3544 H 1 UNK1 0.0660 48 H16 1.2010 -2.9020 -2.6259 H 1 UNK1 0.0660 49 H17 -0.4869 -3.4539 -2.7477 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 31 1 6 2 3 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 5 6 2 13 6 7 1 14 6 31 1 15 7 13 ar 16 7 8 ar 17 8 9 1 18 8 10 ar 19 10 11 ar 20 11 12 1 21 11 13 ar 22 12 38 1 23 12 39 1 24 12 40 1 25 13 14 1 26 14 15 2 27 14 16 2 28 14 17 1 29 17 18 am 30 17 41 1 31 18 19 2 32 18 20 am 33 20 21 1 34 20 42 1 35 21 26 ar 36 21 22 ar 37 22 23 ar 38 23 24 ar 39 23 29 1 40 24 25 ar 41 24 43 1 42 25 26 ar 43 25 27 1 44 27 28 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 30 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE FDBD02660 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0323 2 N 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.2484 3 C1 0.0077 -0.7821 -1.0917 C.ar 1 UNK1 0.2094 4 C2 0.0283 -2.0955 -0.6644 C.ar 1 UNK1 0.1233 5 C3 0.0349 -2.0738 0.7488 C.ar 1 UNK1 0.0654 6 N1 0.0245 -0.8275 1.1332 N.ar 1 UNK1 -0.1773 7 C4 0.0406 -3.2937 -1.5208 C.2 1 UNK1 0.3418 8 O 0.0326 -3.1762 -2.7304 O.2 1 UNK1 -0.2450 9 O1 0.0607 -4.5203 -0.9632 O.3 1 UNK1 -0.4770 10 S -0.0083 -0.2297 -2.7648 S.O2 1 UNK1 0.0934 11 O2 -0.5415 -1.2982 -3.5351 O.2 1 UNK1 -0.1484 12 O3 -0.5711 1.0750 -2.7512 O.2 1 UNK1 -0.1484 13 N2 1.5689 -0.0537 -3.2380 N.am 1 UNK1 -0.1676 14 C5 2.3735 -1.1322 -3.3156 C.2 1 UNK1 0.3253 15 O4 1.9415 -2.2341 -3.0382 O.2 1 UNK1 -0.2508 16 N3 3.6571 -0.9890 -3.7007 N.am 1 UNK1 -0.2369 17 C6 4.4862 -2.1002 -3.7807 C.ar 1 UNK1 0.2289 18 N4 3.9967 -3.2928 -3.4800 N.ar 1 UNK1 -0.1789 19 C7 4.7607 -4.3783 -3.5457 C.ar 1 UNK1 0.2225 20 C8 6.0888 -4.2486 -3.9361 C.ar 1 UNK1 0.0616 21 C9 6.5674 -2.9801 -4.2442 C.ar 1 UNK1 0.2225 22 N5 5.7441 -1.9401 -4.1608 N.ar 1 UNK1 -0.1789 23 O5 7.8554 -2.8071 -4.6292 O.3 1 UNK1 -0.4795 24 C10 8.2694 -1.4724 -4.9282 C.3 1 UNK1 0.0804 25 O6 4.2520 -5.5958 -3.2358 O.3 1 UNK1 -0.4795 26 C11 2.8788 -5.6443 -2.8433 C.3 1 UNK1 0.0804 27 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0473 28 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0473 29 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0473 30 H3 0.0497 -2.9377 1.3968 H 1 UNK1 0.0857 31 H4 0.0681 -5.2765 -1.5658 H 1 UNK1 0.2954 32 H5 1.9136 0.8255 -3.4593 H 1 UNK1 0.1782 33 H6 4.0019 -0.1097 -3.9220 H 1 UNK1 0.1593 34 H7 6.7335 -5.1128 -3.9983 H 1 UNK1 0.0724 35 H8 9.3189 -1.4749 -5.2223 H 1 UNK1 0.0660 36 H9 7.6641 -1.0785 -5.7446 H 1 UNK1 0.0660 37 H10 8.1409 -0.8459 -4.0456 H 1 UNK1 0.0660 38 H11 2.7332 -5.0310 -1.9541 H 1 UNK1 0.0660 39 H12 2.2559 -5.2641 -3.6530 H 1 UNK1 0.0660 40 H13 2.5999 -6.6749 -2.6236 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 6 ar 6 2 3 ar 7 3 4 ar 8 3 10 1 9 4 5 ar 10 4 7 1 11 5 6 ar 12 5 30 1 13 7 8 2 14 7 9 1 15 9 31 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 14 am 20 13 32 1 21 14 15 2 22 14 16 am 23 16 17 1 24 16 33 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 19 20 ar 29 19 25 1 30 20 21 ar 31 20 34 1 32 21 22 ar 33 21 23 1 34 23 24 1 35 24 35 1 36 24 36 1 37 24 37 1 38 25 26 1 39 26 38 1 40 26 39 1 41 26 40 1 @MOLECULE FDBD02661 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.8829 -2.3230 5.9572 C.3 1 UNK1 -0.0397 2 C1 8.4117 -2.2324 4.5355 C.ar 1 UNK1 -0.0504 3 C2 7.4815 -1.2596 4.1534 C.ar 1 UNK1 -0.0582 4 C3 7.0212 -1.2002 2.8353 C.ar 1 UNK1 -0.0509 5 C4 7.4847 -2.1149 1.8825 C.ar 1 UNK1 0.0209 6 C5 8.4029 -3.0993 2.2673 C.ar 1 UNK1 -0.0509 7 C6 8.8555 -3.1606 3.5873 C.ar 1 UNK1 -0.0582 8 C7 6.9622 -2.0160 0.4877 C.2 1 UNK1 0.2004 9 O 5.9515 -1.3509 0.2587 O.2 1 UNK1 -0.2884 10 C8 7.6868 -2.7619 -0.6210 C.3 1 UNK1 0.1577 11 O1 8.9785 -2.1960 -0.7656 O.3 1 UNK1 -0.4332 12 C9 9.9811 -2.8784 -1.3333 C.3 1 UNK1 0.4080 13 C10 11.3039 -2.4616 -1.4820 C.3 1 UNK1 0.1595 14 C11 11.9931 -3.6266 -1.9220 C.3 1 UNK1 0.0915 15 C12 13.4535 -3.8172 -2.1249 C.3 1 UNK1 -0.0182 16 N 11.1526 -4.6355 -2.1706 N.4 1 UNK1 -0.1640 17 N1 9.9358 -4.0983 -1.9769 N.4 1 UNK1 -0.0777 18 C13 8.8193 -4.7933 -2.5742 C.3 1 UNK1 0.1676 19 C14 11.8962 -1.1581 -1.2095 C.2 1 UNK1 0.2062 20 O2 13.1187 -1.0090 -1.1191 O.2 1 UNK1 -0.2862 21 C15 11.0566 0.0522 -0.9789 C.3 1 UNK1 0.0413 22 C16 11.4402 0.8698 0.0954 C.3 1 UNK1 -0.0481 23 C17 10.6975 2.0007 0.4186 C.3 1 UNK1 -0.0424 24 C18 9.5289 2.3002 -0.2857 C.3 1 UNK1 0.0453 25 C19 9.1152 1.5000 -1.3652 C.3 1 UNK1 -0.0132 26 C20 7.8204 1.7647 -2.0955 C.3 1 UNK1 -0.0369 27 C21 9.9500 0.4281 -1.7642 C.3 1 UNK1 0.0561 28 Cl 9.6599 -0.3228 -3.3108 Cl 1 UNK1 -0.0825 29 Cl1 8.6586 3.7072 0.2143 Cl 1 UNK1 -0.0832 30 H 8.4407 -1.5351 6.5304 H 1 UNK1 0.0278 31 H1 9.9485 -2.2305 5.9864 H 1 UNK1 0.0278 32 H2 8.5955 -3.2680 6.3687 H 1 UNK1 0.0278 33 H3 7.1332 -0.5818 4.8493 H 1 UNK1 0.0620 34 H4 6.3360 -0.4782 2.5629 H 1 UNK1 0.0625 35 H5 8.7464 -3.7817 1.5735 H 1 UNK1 0.0625 36 H6 9.5230 -3.8969 3.8656 H 1 UNK1 0.0620 37 H7 7.1440 -2.6643 -1.5379 H 1 UNK1 0.0783 38 H8 7.7639 -3.8011 -0.3779 H 1 UNK1 0.0783 39 H9 13.6394 -4.8154 -2.4626 H 1 UNK1 0.0294 40 H10 13.9666 -3.6520 -1.2006 H 1 UNK1 0.0294 41 H11 13.8056 -3.1214 -2.8576 H 1 UNK1 0.0294 42 H12 11.3734 -5.5580 -2.4344 H 1 UNK1 0.2363 43 H13 7.9128 -4.2708 -2.3501 H 1 UNK1 0.1017 44 H14 8.7653 -5.7866 -2.1800 H 1 UNK1 0.1017 45 H15 8.9527 -4.8373 -3.6349 H 1 UNK1 0.1017 46 H16 12.2779 0.6307 0.6486 H 1 UNK1 0.0625 47 H17 11.0110 2.6208 1.1816 H 1 UNK1 0.0632 48 H18 7.6981 1.0444 -2.8772 H 1 UNK1 0.0278 49 H19 7.8432 2.7480 -2.5169 H 1 UNK1 0.0278 50 H20 7.0024 1.6893 -1.4099 H 1 UNK1 0.0278 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 21 27 1 8 21 22 1 9 25 27 1 10 24 25 1 11 23 24 1 12 22 23 1 13 12 17 1 14 12 13 1 15 16 17 1 16 14 16 1 17 13 14 1 18 1 2 1 19 5 8 1 20 8 10 1 21 10 11 1 22 11 12 1 23 13 19 1 24 19 21 1 25 24 29 1 26 25 26 1 27 27 28 1 28 19 20 2 29 14 15 1 30 17 18 1 31 8 9 2 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 4 34 1 37 6 35 1 38 7 36 1 39 10 37 1 40 10 38 1 41 15 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 22 46 1 49 23 47 1 50 26 48 1 51 26 49 1 52 26 50 1 @MOLECULE FDBD02662 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1958 8.9289 -0.0711 C.3 1 UNK1 -0.0182 2 C1 3.3359 7.5862 0.5493 C.3 1 UNK1 0.0915 3 C2 2.3173 6.6208 0.7987 C.3 1 UNK1 0.1593 4 C3 0.9098 6.7263 0.4506 C.2 1 UNK1 0.2066 5 O 0.3175 7.7977 0.3599 O.2 1 UNK1 -0.2862 6 C4 0.1822 5.5139 -0.0044 C.3 1 UNK1 0.0474 7 C5 0.8003 4.7138 -0.9813 C.3 1 UNK1 -0.0485 8 C6 0.1331 3.6189 -1.5365 C.3 1 UNK1 -0.0493 9 C7 -1.1728 3.3079 -1.1416 C.3 1 UNK1 0.0566 10 C8 -1.7951 4.1114 -0.1727 C.3 1 UNK1 -0.0246 11 C9 -1.1265 5.2139 0.3910 C.3 1 UNK1 0.0992 12 S -1.9129 6.0461 1.7539 S.O2 1 UNK1 -0.0052 13 O1 -2.9749 5.1605 2.2050 O.2 1 UNK1 -0.1696 14 O2 -0.8643 6.4179 2.6810 O.2 1 UNK1 -0.1696 15 C10 -2.6929 7.4851 1.0695 C.3 1 UNK1 0.0596 16 C11 -1.9145 2.1342 -1.7427 C.3 1 UNK1 0.4175 17 F -2.4132 1.2946 -0.7965 F 1 UNK1 -0.1659 18 F1 -2.9764 2.5322 -2.4942 F 1 UNK1 -0.1659 19 F2 -1.1418 1.3664 -2.5587 F 1 UNK1 -0.1659 20 C12 2.9851 5.5677 1.4018 C.3 1 UNK1 0.4052 21 N 4.3141 5.9079 1.3847 N.4 1 UNK1 -0.0779 22 C13 5.4275 5.1029 1.8259 C.3 1 UNK1 0.1676 23 N1 4.5500 7.1292 0.8756 N.4 1 UNK1 -0.1640 24 O3 2.5794 4.4139 1.9254 O.3 1 UNK1 -0.4572 25 H 4.1537 9.4039 -0.1136 H 1 UNK1 0.0294 26 H1 2.5279 9.5248 0.5152 H 1 UNK1 0.0294 27 H2 2.8050 8.8251 -1.0617 H 1 UNK1 0.0294 28 H3 1.7585 4.9379 -1.2921 H 1 UNK1 0.0625 29 H4 0.6071 3.0351 -2.2433 H 1 UNK1 0.0623 30 H5 -2.7565 3.8903 0.1303 H 1 UNK1 0.0642 31 H6 -1.9438 8.1664 0.7238 H 1 UNK1 0.0468 32 H7 -3.2874 7.9603 1.8216 H 1 UNK1 0.0468 33 H8 -3.3179 7.1965 0.2504 H 1 UNK1 0.0468 34 H9 6.3385 5.6461 1.6846 H 1 UNK1 0.1017 35 H10 5.4604 4.1972 1.2570 H 1 UNK1 0.1017 36 H11 5.3092 4.8685 2.8632 H 1 UNK1 0.1017 37 H12 5.4169 7.5831 0.7677 H 1 UNK1 0.2363 38 H13 3.2044 3.8215 2.2947 H 1 UNK1 0.2982 @BOND 1 6 7 1 2 7 8 1 3 6 11 1 4 10 11 1 5 9 10 1 6 8 9 1 7 2 23 1 8 2 3 1 9 21 23 1 10 20 21 1 11 3 20 1 12 1 2 1 13 20 24 1 14 21 22 1 15 3 4 1 16 4 6 1 17 9 16 1 18 16 19 1 19 16 18 1 20 16 17 1 21 11 12 1 22 12 15 1 23 12 14 2 24 12 13 2 25 4 5 2 26 1 25 1 27 1 26 1 28 1 27 1 29 7 28 1 30 8 29 1 31 10 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 22 34 1 36 22 35 1 37 22 36 1 38 23 37 1 39 24 38 1 @MOLECULE FDBD02663 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3490 1.4620 2.6432 C.3 1 UNK1 -0.0397 2 C1 4.4605 0.5713 2.1688 C.ar 1 UNK1 -0.0503 3 C2 4.4164 -0.0014 0.8906 C.ar 1 UNK1 -0.0569 4 C3 5.4381 -0.8495 0.4621 C.ar 1 UNK1 -0.0331 5 C4 6.5053 -1.1298 1.3215 C.ar 1 UNK1 0.1283 6 C5 6.5494 -0.5918 2.6077 C.ar 1 UNK1 -0.0331 7 C6 5.5239 0.2572 3.0277 C.ar 1 UNK1 -0.0569 8 S 7.7765 -2.2469 0.7686 S.O2 1 UNK1 0.1555 9 O 8.7311 -2.3930 1.8469 O.2 1 UNK1 -0.1312 10 O1 7.0714 -3.3956 0.2298 O.2 1 UNK1 -0.1312 11 O2 8.4920 -1.4145 -0.4523 O.3 1 UNK1 -0.2762 12 C7 9.6048 -1.8295 -1.0746 C.3 1 UNK1 0.4321 13 C8 10.7900 -1.1494 -1.3475 C.3 1 UNK1 0.1615 14 C9 11.5900 -2.0994 -2.0497 C.3 1 UNK1 0.0916 15 C10 12.9623 -1.9247 -2.5949 C.3 1 UNK1 -0.0182 16 N 10.9485 -3.2533 -2.2378 N.4 1 UNK1 -0.1639 17 N1 9.7333 -3.0498 -1.7052 N.4 1 UNK1 -0.0761 18 C11 8.7289 -4.0525 -1.9808 C.3 1 UNK1 0.1677 19 C12 11.2181 0.1986 -1.0070 C.2 1 UNK1 0.2063 20 O3 12.4100 0.5090 -1.0109 O.2 1 UNK1 -0.2862 21 C13 10.2793 1.2756 -0.6230 C.3 1 UNK1 0.0410 22 C14 10.6575 2.0575 0.4863 C.3 1 UNK1 -0.0481 23 C15 9.9172 3.1825 0.8529 C.3 1 UNK1 -0.0426 24 C16 8.7912 3.5311 0.1149 C.3 1 UNK1 0.0424 25 C17 8.4108 2.7762 -0.9935 C.3 1 UNK1 -0.0243 26 C18 9.1648 1.6598 -1.3797 C.3 1 UNK1 0.0532 27 Cl 8.7099 0.8934 -2.8591 Cl 1 UNK1 -0.0828 28 Cl1 7.8872 4.9286 0.5480 Cl 1 UNK1 -0.0835 29 H 2.6334 1.5884 1.8578 H 1 UNK1 0.0278 30 H1 3.7488 2.4156 2.9183 H 1 UNK1 0.0278 31 H2 2.8726 1.0168 3.4916 H 1 UNK1 0.0278 32 H3 3.6239 0.2053 0.2628 H 1 UNK1 0.0621 33 H4 5.4066 -1.2666 -0.4813 H 1 UNK1 0.0638 34 H5 7.3314 -0.8188 3.2417 H 1 UNK1 0.0638 35 H6 5.5485 0.6573 3.9787 H 1 UNK1 0.0621 36 H7 13.2770 -2.8323 -3.0662 H 1 UNK1 0.0294 37 H8 13.6348 -1.6848 -1.7980 H 1 UNK1 0.0294 38 H9 12.9625 -1.1313 -3.3128 H 1 UNK1 0.0294 39 H10 11.2892 -4.0698 -2.6697 H 1 UNK1 0.2363 40 H11 7.8108 -3.7780 -1.5046 H 1 UNK1 0.1017 41 H12 9.0569 -4.9988 -1.6043 H 1 UNK1 0.1017 42 H13 8.5756 -4.1227 -3.0374 H 1 UNK1 0.1017 43 H14 11.4918 1.7953 1.0343 H 1 UNK1 0.0625 44 H15 10.2032 3.7512 1.6652 H 1 UNK1 0.0632 45 H16 7.5708 3.0404 -1.5317 H 1 UNK1 0.0647 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 21 22 1 8 22 23 1 9 21 26 1 10 25 26 1 11 24 25 1 12 23 24 1 13 12 17 1 14 12 13 1 15 16 17 1 16 14 16 1 17 13 14 1 18 1 2 1 19 5 8 1 20 8 11 1 21 11 12 1 22 13 19 1 23 19 21 1 24 24 28 1 25 26 27 1 26 19 20 2 27 14 15 1 28 17 18 1 29 8 10 2 30 8 9 2 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 7 35 1 38 15 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 22 43 1 46 23 44 1 47 25 45 1 @MOLECULE FDBD02664 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8475 -3.6108 -2.5615 C.3 1 UNK1 -0.0182 2 C1 3.4152 -2.6300 -1.6003 C.3 1 UNK1 0.0915 3 C2 2.7593 -1.8538 -0.5922 C.3 1 UNK1 0.1595 4 C3 1.3465 -1.7978 -0.2420 C.2 1 UNK1 0.2062 5 O 0.9646 -1.6792 0.9195 O.2 1 UNK1 -0.2862 6 C4 0.2872 -1.8865 -1.2801 C.3 1 UNK1 0.0410 7 C5 -0.8259 -2.6883 -0.9649 C.3 1 UNK1 -0.0481 8 C6 -1.9021 -2.7926 -1.8481 C.3 1 UNK1 -0.0426 9 C7 -1.8707 -2.0997 -3.0542 C.3 1 UNK1 0.0424 10 C8 -0.7877 -1.2813 -3.3707 C.3 1 UNK1 -0.0243 11 C9 0.2811 -1.1508 -2.4741 C.3 1 UNK1 0.0532 12 Cl 1.4981 0.0050 -2.8814 Cl 1 UNK1 -0.0828 13 Cl1 -3.1926 -2.2286 -4.1461 Cl 1 UNK1 -0.0835 14 C10 3.7978 -1.1924 0.0609 C.3 1 UNK1 0.4080 15 N 4.9444 -1.5868 -0.5827 N.4 1 UNK1 -0.0777 16 C11 6.2949 -1.1740 -0.2752 C.3 1 UNK1 0.1676 17 N1 4.7375 -2.4361 -1.6007 N.4 1 UNK1 -0.1640 18 O1 3.9160 -0.3474 1.0912 O.3 1 UNK1 -0.4332 19 C12 2.8159 0.4936 1.4106 C.3 1 UNK1 0.1577 20 C13 3.3836 1.8562 1.7845 C.2 1 UNK1 0.2004 21 O2 4.1319 1.9921 2.7544 O.2 1 UNK1 -0.2884 22 C14 3.0821 3.0529 0.9338 C.3 1 UNK1 0.0209 23 C15 2.0918 3.0766 -0.0572 C.3 1 UNK1 -0.0511 24 C16 1.8818 4.2292 -0.8217 C.3 1 UNK1 -0.0611 25 C17 2.6512 5.3687 -0.5987 C.3 1 UNK1 -0.0617 26 C18 3.6304 5.3620 0.3907 C.3 1 UNK1 -0.0611 27 C19 3.8442 4.2113 1.1527 C.3 1 UNK1 -0.0511 28 H 3.6315 -4.0047 -3.1740 H 1 UNK1 0.0294 29 H1 2.1216 -3.1252 -3.1797 H 1 UNK1 0.0294 30 H2 2.3806 -4.4088 -2.0229 H 1 UNK1 0.0294 31 H3 -0.8467 -3.2045 -0.0715 H 1 UNK1 0.0625 32 H4 -2.7159 -3.3800 -1.6078 H 1 UNK1 0.0632 33 H5 -0.7730 -0.7704 -4.2673 H 1 UNK1 0.0647 34 H6 6.9756 -1.6493 -0.9502 H 1 UNK1 0.1017 35 H7 6.5339 -1.4552 0.7292 H 1 UNK1 0.1017 36 H8 6.3751 -0.1119 -0.3769 H 1 UNK1 0.1017 37 H9 5.4063 -2.8268 -2.2084 H 1 UNK1 0.2363 38 H10 2.2698 0.0853 2.2352 H 1 UNK1 0.0783 39 H11 2.1473 0.5761 0.5793 H 1 UNK1 0.0783 40 H12 1.5136 2.2383 -0.2242 H 1 UNK1 0.0625 41 H13 1.1542 4.2352 -1.5535 H 1 UNK1 0.0618 42 H14 2.4956 6.2166 -1.1661 H 1 UNK1 0.0618 43 H15 4.1980 6.2069 0.5610 H 1 UNK1 0.0618 44 H16 4.5710 4.2126 1.8853 H 1 UNK1 0.0625 @BOND 1 6 7 1 2 7 8 1 3 6 11 1 4 10 11 1 5 9 10 1 6 8 9 1 7 22 23 1 8 23 24 1 9 22 27 1 10 26 27 1 11 25 26 1 12 24 25 1 13 2 17 1 14 2 3 1 15 15 17 1 16 14 15 1 17 3 14 1 18 1 2 1 19 14 18 1 20 18 19 1 21 19 20 1 22 20 22 1 23 20 21 2 24 15 16 1 25 3 4 1 26 4 6 1 27 9 13 1 28 11 12 1 29 4 5 2 30 1 28 1 31 1 29 1 32 1 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 19 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 26 43 1 46 27 44 1 @MOLECULE FDBD02665 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0896 1.3943 -1.2680 C.3 1 UNK1 -0.0280 2 C1 4.5763 1.2694 -0.9486 C.3 1 UNK1 0.0978 3 C2 5.3966 2.1598 -1.8736 C.3 1 UNK1 -0.0280 4 O 4.8366 1.7135 0.3978 O.3 1 UNK1 -0.4584 5 C3 4.5491 0.8288 1.3866 C.2 1 UNK1 0.3409 6 O1 4.0819 -0.2852 1.2335 O.2 1 UNK1 -0.2449 7 C4 4.8871 1.4388 2.6976 C.ar 1 UNK1 0.0780 8 C5 4.7168 2.8265 2.8741 C.ar 1 UNK1 -0.0343 9 C6 4.9666 3.4433 4.1127 C.ar 1 UNK1 0.0408 10 C7 5.3549 2.6370 5.1822 C.ar 1 UNK1 0.1341 11 C8 5.5510 1.2672 5.0208 C.ar 1 UNK1 -0.0067 12 C9 5.3255 0.6640 3.7802 C.ar 1 UNK1 0.0577 13 Cl 5.6541 -1.0288 3.6722 Cl 1 UNK1 -0.0826 14 F 5.5144 3.1478 6.4107 F 1 UNK1 -0.2048 15 C10 4.7640 4.8862 4.2491 C.3 1 UNK1 0.1266 16 C11 5.5325 5.8812 4.9129 C.3 1 UNK1 0.1250 17 C12 4.8724 7.0748 4.7315 C.3 1 UNK1 0.3273 18 C13 5.1222 8.4497 5.1844 C.3 1 UNK1 0.4818 19 F1 5.4216 9.2648 4.1421 F 1 UNK1 -0.1609 20 F2 4.0237 8.9781 5.7826 F 1 UNK1 -0.1609 21 F3 6.1371 8.5561 6.0732 F 1 UNK1 -0.1609 22 N 3.8140 6.7711 3.9243 N.4 1 UNK1 -0.1048 23 C14 2.8594 7.6875 3.3373 C.3 1 UNK1 0.1646 24 N1 3.7185 5.4635 3.6299 N.4 1 UNK1 -0.1612 25 Br 7.1728 5.6313 5.7924 Br 1 UNK1 -0.0411 26 H 2.5292 0.7634 -0.6101 H 1 UNK1 0.0265 27 H1 2.9162 1.0968 -2.2811 H 1 UNK1 0.0265 28 H2 2.7807 2.4103 -1.1368 H 1 UNK1 0.0265 29 H3 4.8458 0.2414 -1.0727 H 1 UNK1 0.0728 30 H4 5.1102 3.1810 -1.7320 H 1 UNK1 0.0265 31 H5 5.2193 1.8773 -2.8903 H 1 UNK1 0.0265 32 H6 6.4364 2.0464 -1.6481 H 1 UNK1 0.0265 33 H7 4.4021 3.4022 2.0775 H 1 UNK1 0.0634 34 H8 5.8641 0.6953 5.8207 H 1 UNK1 0.0661 35 H9 2.1494 7.1383 2.7549 H 1 UNK1 0.1016 36 H10 3.3738 8.3841 2.7087 H 1 UNK1 0.1016 37 H11 2.3494 8.2175 4.1144 H 1 UNK1 0.1016 38 H12 3.0314 5.0228 3.0796 H 1 UNK1 0.2366 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 15 24 1 8 15 16 1 9 22 24 1 10 17 22 1 11 16 17 1 12 1 2 1 13 2 4 1 14 4 5 1 15 5 7 1 16 9 15 1 17 16 25 1 18 22 23 1 19 17 18 1 20 18 21 1 21 18 20 1 22 18 19 1 23 10 14 1 24 12 13 1 25 5 6 2 26 2 3 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 3 30 1 32 3 31 1 33 3 32 1 34 8 33 1 35 11 34 1 36 23 35 1 37 23 36 1 38 23 37 1 39 24 38 1 @MOLECULE FDBD02666 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6181 1.1569 -0.4318 C.ar 1 UNK1 -0.0252 2 C1 0.6728 1.3411 0.0755 C.ar 1 UNK1 0.0580 3 C2 1.3322 0.2412 0.6394 C.ar 1 UNK1 -0.0252 4 C3 0.7155 -1.0167 0.7082 C.ar 1 UNK1 0.1168 5 C4 -0.5750 -1.2005 0.1863 C.ar 1 UNK1 0.2760 6 C5 -1.2422 -0.0982 -0.3794 C.ar 1 UNK1 0.1168 7 Cl -2.7869 -0.1988 -1.1588 Cl 1 UNK1 -0.0766 8 N -1.2284 -2.4556 0.2674 N.pl3 1 UNK1 -0.0510 9 C6 -0.7659 -3.7194 -0.1299 C.3 1 UNK1 0.3302 10 C7 -1.7806 -4.6013 0.2036 C.3 1 UNK1 0.2364 11 C8 -2.8013 -3.8138 0.7520 C.3 1 UNK1 0.0991 12 N1 -2.4810 -2.5215 0.7958 N.4 1 UNK1 -0.1607 13 N2 -1.8077 -6.0179 0.0191 N.pl3 1 UNK1 0.0661 14 O -2.8668 -6.5942 0.3004 O.2 1 UNK1 -0.1258 15 O1 -0.7751 -6.5653 -0.3890 O.2 1 UNK1 -0.1258 16 N3 0.4160 -3.9362 -0.7739 N.3 1 UNK1 -0.3014 17 Cl1 1.5905 -2.2308 1.5784 Cl 1 UNK1 -0.0766 18 C9 1.3561 2.6858 0.0165 C.3 1 UNK1 0.4175 19 F 1.8313 3.0782 1.2294 F 1 UNK1 -0.1659 20 F1 2.4261 2.6789 -0.8235 F 1 UNK1 -0.1659 21 F2 0.5446 3.6893 -0.4132 F 1 UNK1 -0.1659 22 H -1.1185 1.9563 -0.8508 H 1 UNK1 0.0640 23 H1 2.2880 0.3585 1.0105 H 1 UNK1 0.0640 24 H2 -3.7015 -4.1928 1.0851 H 1 UNK1 0.0888 25 H3 -3.0295 -1.7779 1.1355 H 1 UNK1 0.2365 26 H4 0.6795 -4.8511 -1.0243 H 1 UNK1 0.1479 27 H5 1.0060 -3.1778 -0.9886 H 1 UNK1 0.1479 @BOND 1 10 11 1 2 11 12 1 3 9 10 1 4 8 9 1 5 8 12 1 6 1 6 ar 7 1 2 ar 8 5 6 ar 9 4 5 ar 10 3 4 ar 11 2 3 ar 12 2 18 1 13 18 21 1 14 18 20 1 15 18 19 1 16 4 17 1 17 5 8 1 18 9 16 1 19 10 13 1 20 13 15 2 21 13 14 2 22 6 7 1 23 1 22 1 24 3 23 1 25 11 24 1 26 12 25 1 27 16 26 1 28 16 27 1 @MOLECULE FDBD02667 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7786 -3.7962 -3.1631 C.3 1 UNK1 -0.0612 2 C1 3.8548 -3.2706 -2.0598 C.3 1 UNK1 -0.0299 3 C2 4.2834 -3.4882 -0.6230 C.ar 1 UNK1 -0.0389 4 C3 5.6692 -3.6780 -0.4005 C.ar 1 UNK1 -0.0551 5 C4 6.2068 -3.8393 0.8658 C.ar 1 UNK1 -0.0499 6 C5 7.6821 -4.0164 1.0603 C.3 1 UNK1 -0.0397 7 C6 5.3324 -3.8705 1.9389 C.ar 1 UNK1 -0.0551 8 C7 3.9292 -3.6918 1.7924 C.ar 1 UNK1 -0.0389 9 C8 3.2203 -3.6989 3.1504 C.3 1 UNK1 -0.0299 10 C9 1.8267 -4.2838 3.3215 C.3 1 UNK1 -0.0612 11 C10 3.3780 -3.4386 0.4874 C.ar 1 UNK1 0.0033 12 C11 1.9416 -3.0436 0.3513 C.2 1 UNK1 0.1563 13 C12 1.3294 -2.0062 1.2643 C.2 1 UNK1 0.1986 14 O 1.9470 -1.2183 1.9589 O.3 1 UNK1 -0.7709 15 N -0.0519 -2.0899 1.1586 N.2 1 UNK1 0.0090 16 C13 -0.9276 -1.0271 1.6143 C.3 1 UNK1 0.2338 17 C14 -2.3255 -1.0409 1.0004 C.3 1 UNK1 0.1132 18 O1 -3.1251 -2.1729 1.3546 O.3 1 UNK1 -0.3668 19 C15 -2.4710 -3.4407 1.2478 C.3 1 UNK1 0.1127 20 C16 -1.5914 -3.6245 0.0038 C.3 1 UNK1 0.2327 21 N1 -0.3410 -2.8427 0.0333 N.am 1 UNK1 0.0938 22 C17 0.8726 -3.3538 -0.4371 C.2 1 UNK1 0.4440 23 O2 0.8748 -4.1532 -1.5854 O.3 1 UNK1 -0.3667 24 C18 0.3912 -3.4656 -2.6859 C.2 1 UNK1 0.3219 25 O3 -0.0894 -2.3324 -2.6749 O.2 1 UNK1 -0.2497 26 C19 0.5179 -4.2455 -4.0047 C.3 1 UNK1 0.0599 27 C20 1.3186 -5.5479 -3.9031 C.3 1 UNK1 -0.0499 28 C21 -0.8953 -4.5754 -4.5076 C.3 1 UNK1 -0.0499 29 C22 1.2025 -3.3069 -5.0183 C.3 1 UNK1 -0.0499 30 H 4.3538 -3.5742 -4.1198 H 1 UNK1 0.0233 31 H1 4.8909 -4.8553 -3.0598 H 1 UNK1 0.0233 32 H2 5.7363 -3.3262 -3.0804 H 1 UNK1 0.0233 33 H3 2.9040 -3.7450 -2.1855 H 1 UNK1 0.0311 34 H4 3.8579 -2.2081 -2.1862 H 1 UNK1 0.0311 35 H5 6.3037 -3.6969 -1.2142 H 1 UNK1 0.0623 36 H6 7.8939 -4.1240 2.1036 H 1 UNK1 0.0278 37 H7 8.1976 -3.1601 0.6782 H 1 UNK1 0.0278 38 H8 8.0082 -4.8915 0.5380 H 1 UNK1 0.0278 39 H9 5.7147 -4.0300 2.8841 H 1 UNK1 0.0623 40 H10 3.1584 -2.6774 3.4628 H 1 UNK1 0.0311 41 H11 3.8230 -4.3763 3.7185 H 1 UNK1 0.0311 42 H12 1.1197 -3.6827 2.7887 H 1 UNK1 0.0233 43 H13 1.5711 -4.2984 4.3604 H 1 UNK1 0.0233 44 H14 1.8089 -5.2817 2.9357 H 1 UNK1 0.0233 45 H15 -1.0296 -1.1123 2.6760 H 1 UNK1 0.1119 46 H16 -0.4725 -0.1092 1.3058 H 1 UNK1 0.1119 47 H17 -2.8383 -0.1580 1.3204 H 1 UNK1 0.0626 48 H18 -2.1884 -1.0888 -0.0597 H 1 UNK1 0.0626 49 H19 -3.2241 -4.2007 1.2349 H 1 UNK1 0.0625 50 H20 -1.8110 -3.5037 2.0876 H 1 UNK1 0.0625 51 H21 -1.3385 -4.6608 -0.0795 H 1 UNK1 0.1113 52 H22 -2.1585 -3.2707 -0.8318 H 1 UNK1 0.1113 53 H23 2.3067 -5.3328 -3.5534 H 1 UNK1 0.0240 54 H24 1.3739 -6.0087 -4.8672 H 1 UNK1 0.0240 55 H25 0.8343 -6.2118 -3.2178 H 1 UNK1 0.0240 56 H26 -1.4664 -3.6737 -4.5834 H 1 UNK1 0.0240 57 H27 -1.3718 -5.2427 -3.8201 H 1 UNK1 0.0240 58 H28 -0.8322 -5.0396 -5.4696 H 1 UNK1 0.0240 59 H29 0.6465 -2.3957 -5.0925 H 1 UNK1 0.0240 60 H30 1.2384 -3.7819 -5.9764 H 1 UNK1 0.0240 61 H31 2.1977 -3.0917 -4.6894 H 1 UNK1 0.0240 @BOND 1 17 18 1 2 18 19 1 3 16 17 1 4 15 16 1 5 13 15 1 6 15 21 2 7 12 13 2 8 12 22 1 9 21 22 am 10 20 21 1 11 19 20 1 12 3 11 ar 13 3 4 ar 14 8 11 ar 15 7 8 ar 16 5 7 ar 17 4 5 ar 18 1 2 1 19 2 3 1 20 8 9 1 21 9 10 1 22 5 6 1 23 11 12 1 24 13 14 0 25 22 23 2 26 23 24 1 27 24 26 1 28 26 29 1 29 26 28 1 30 26 27 1 31 24 25 2 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 2 34 1 37 4 35 1 38 6 36 1 39 6 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 10 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 20 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 @MOLECULE FDBD02668 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1576 1.0735 1.7982 C.3 1 UNK1 0.1677 2 N 3.1115 0.5040 0.8740 N.4 1 UNK1 -0.0766 3 C1 3.5109 1.0541 -0.3193 C.3 1 UNK1 0.4199 4 C2 4.3791 0.1193 -0.8579 C.3 1 UNK1 0.1833 5 C3 4.4863 -0.9201 0.1146 C.3 1 UNK1 0.1347 6 C4 5.3016 -2.1282 0.0834 C.3 1 UNK1 0.0439 7 C5 6.6856 -2.0472 -0.1213 C.3 1 UNK1 -0.0064 8 C6 7.4640 -3.2088 -0.1258 C.3 1 UNK1 0.1401 9 C7 6.8767 -4.4539 0.1315 C.3 1 UNK1 0.0853 10 C8 5.5009 -4.5429 0.3278 C.3 1 UNK1 -0.0039 11 C9 4.7248 -3.3858 0.2959 C.3 1 UNK1 0.1343 12 F 3.3998 -3.5143 0.4634 F 1 UNK1 -0.2047 13 Cl 7.8174 -5.8971 0.2290 Cl 1 UNK1 -0.0797 14 O 8.8157 -3.0586 -0.2953 O.3 1 UNK1 -0.4847 15 C10 9.2281 -3.3963 -1.6216 C.3 1 UNK1 0.1287 16 C11 9.2983 -2.1936 -2.5471 C.2 1 UNK1 0.0789 17 O1 9.0163 -1.0350 -2.2917 O.co2 1 UNK1 -0.5463 18 O2 9.7249 -2.5280 -3.7849 O.co2 1 UNK1 -0.5463 19 N1 3.7217 -0.6504 1.1828 N.4 1 UNK1 -0.1582 20 Cl1 5.1653 0.1362 -2.3674 Cl 1 UNK1 -0.0706 21 O3 3.0112 2.2414 -0.6821 O.3 1 UNK1 -0.3784 22 C12 3.7051 2.9678 -1.6831 C.3 1 UNK1 0.3930 23 F1 3.2964 2.5335 -2.8982 F 1 UNK1 -0.1661 24 F2 3.3050 4.2614 -1.5789 F 1 UNK1 -0.1661 25 H 2.0452 0.4233 2.6405 H 1 UNK1 0.1017 26 H1 1.2131 1.1901 1.3092 H 1 UNK1 0.1017 27 H2 2.5082 2.0287 2.1292 H 1 UNK1 0.1017 28 H3 7.1313 -1.1282 -0.2690 H 1 UNK1 0.0662 29 H4 5.0587 -5.4601 0.4959 H 1 UNK1 0.0662 30 H5 8.5297 -4.0981 -2.0273 H 1 UNK1 0.0760 31 H6 10.2142 -3.8062 -1.5550 H 1 UNK1 0.0760 32 H7 3.6290 -1.1800 2.0075 H 1 UNK1 0.2367 33 H8 4.7628 2.8514 -1.5709 H 1 UNK1 0.1521 @BOND 1 6 7 1 2 7 8 1 3 6 11 1 4 10 11 1 5 9 10 1 6 8 9 1 7 2 19 1 8 2 3 1 9 5 19 1 10 4 5 1 11 3 4 1 12 1 2 1 13 3 21 1 14 21 22 1 15 22 24 1 16 22 23 1 17 4 20 1 18 5 6 1 19 8 14 1 20 14 15 1 21 15 16 1 22 16 18 ar 23 16 17 ar 24 9 13 1 25 11 12 1 26 1 25 1 27 1 26 1 28 1 27 1 29 7 28 1 30 10 29 1 31 15 30 1 32 15 31 1 33 19 32 1 34 22 33 1 @MOLECULE FDBD02669 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4069 0.1960 0.8089 C.3 1 UNK1 -0.0362 2 C1 2.7921 0.3293 0.2430 C.ar 1 UNK1 -0.0081 3 C2 3.4487 1.5684 0.2876 C.ar 1 UNK1 -0.0554 4 C3 4.7240 1.7166 -0.2591 C.ar 1 UNK1 -0.0613 5 C4 5.3511 0.6328 -0.8680 C.ar 1 UNK1 -0.0583 6 C5 4.7052 -0.6022 -0.9303 C.ar 1 UNK1 -0.0190 7 C6 3.4377 -0.7653 -0.3582 C.ar 1 UNK1 0.1333 8 O 2.7226 -1.9400 -0.4535 O.3 1 UNK1 -0.4364 9 C7 3.3938 -3.1454 -0.3166 C.ar 1 UNK1 0.2397 10 C8 2.8288 -4.2456 -0.9365 C.ar 1 UNK1 0.0034 11 C9 3.4659 -5.4727 -0.8070 C.ar 1 UNK1 -0.0368 12 C10 4.6234 -5.5280 -0.0544 C.ar 1 UNK1 0.0502 13 N 5.1420 -4.4452 0.5599 N.ar 1 UNK1 -0.1542 14 N1 4.5113 -3.2394 0.4384 N.ar 1 UNK1 -0.1112 15 H 1.0969 1.1348 1.2181 H 1 UNK1 0.0279 16 H1 1.4063 -0.5465 1.5793 H 1 UNK1 0.0279 17 H2 0.7309 -0.0952 0.0323 H 1 UNK1 0.0279 18 H3 2.9843 2.3776 0.7287 H 1 UNK1 0.0621 19 H4 5.2025 2.6298 -0.2121 H 1 UNK1 0.0618 20 H5 6.2938 0.7431 -1.2733 H 1 UNK1 0.0619 21 H6 5.1635 -1.3987 -1.3999 H 1 UNK1 0.0654 22 H7 1.9566 -4.1567 -1.4810 H 1 UNK1 0.0672 23 H8 3.0859 -6.3187 -1.2597 H 1 UNK1 0.0635 24 H9 5.1100 -6.4331 0.0413 H 1 UNK1 0.0848 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 9 14 ar 8 9 10 ar 9 13 14 ar 10 12 13 ar 11 11 12 ar 12 10 11 ar 13 1 2 1 14 7 8 1 15 8 9 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBD02670 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1628 -0.0002 1.2404 C.3 1 UNK1 -0.0362 2 C1 -4.6439 0.6435 -0.0329 C.ar 1 UNK1 -0.0078 3 C2 -5.0364 1.9910 0.1007 C.ar 1 UNK1 -0.0553 4 C3 -5.5814 2.6963 -0.9614 C.ar 1 UNK1 -0.0610 5 C4 -5.7513 2.0598 -2.1819 C.ar 1 UNK1 -0.0548 6 C5 -5.3533 0.7221 -2.3840 C.ar 1 UNK1 -0.0017 7 C6 -5.6101 0.1016 -3.7488 C.3 1 UNK1 -0.0123 8 C7 -6.4146 -1.1671 -3.9102 C.3 1 UNK1 -0.0455 9 C8 -7.0237 0.1408 -4.3045 C.3 1 UNK1 -0.0455 10 C9 -4.7278 0.0286 -1.3065 C.ar 1 UNK1 0.1368 11 O -4.3531 -1.2652 -1.6412 O.3 1 UNK1 -0.4336 12 C10 -3.3561 -1.9359 -0.9611 C.ar 1 UNK1 0.2830 13 C11 -3.4772 -3.3110 -0.8063 C.ar 1 UNK1 0.1992 14 C12 -2.6076 -3.9925 0.0369 C.ar 1 UNK1 0.0248 15 C13 -1.6192 -3.2502 0.6413 C.ar 1 UNK1 0.1552 16 Cl -0.5184 -3.9552 1.7451 Cl 1 UNK1 -0.0600 17 N -1.4302 -1.9386 0.3882 N.ar 1 UNK1 -0.1339 18 N1 -2.3011 -1.2748 -0.4433 N.ar 1 UNK1 -0.1058 19 O1 -4.3363 -4.0096 -1.6738 O.3 1 UNK1 -0.4058 20 C14 -5.0477 -5.1183 -1.2383 C.2 1 UNK1 0.4085 21 O2 -5.4077 -5.2784 -0.0763 O.2 1 UNK1 -0.2258 22 N2 -5.2972 -5.9990 -2.2724 N.am 1 UNK1 -0.2627 23 C15 -6.3812 -6.9689 -2.1737 C.3 1 UNK1 0.0413 24 C16 -7.5128 -6.5472 -3.1243 C.3 1 UNK1 0.0636 25 O3 -7.0304 -6.3829 -4.4729 O.3 1 UNK1 -0.3767 26 C17 -5.9809 -5.4005 -4.5401 C.3 1 UNK1 0.0636 27 C18 -4.8126 -5.8062 -3.6411 C.3 1 UNK1 0.0413 28 H -3.8878 -1.0156 1.0449 H 1 UNK1 0.0279 29 H1 -4.9454 0.0233 1.9697 H 1 UNK1 0.0279 30 H2 -3.3133 0.5343 1.6114 H 1 UNK1 0.0279 31 H3 -4.9152 2.4634 1.0102 H 1 UNK1 0.0621 32 H4 -5.8575 3.6838 -0.8451 H 1 UNK1 0.0618 33 H5 -6.1807 2.5793 -2.9634 H 1 UNK1 0.0622 34 H6 -4.6358 0.4073 -4.0686 H 1 UNK1 0.0350 35 H7 -6.7747 -1.6836 -3.0451 H 1 UNK1 0.0271 36 H8 -6.2541 -2.1021 -4.4050 H 1 UNK1 0.0271 37 H9 -7.1858 0.3651 -5.3381 H 1 UNK1 0.0271 38 H10 -7.9218 0.6637 -4.0496 H 1 UNK1 0.0271 39 H11 -2.6989 -5.0071 0.2019 H 1 UNK1 0.0687 40 H12 -6.7478 -6.9972 -1.1688 H 1 UNK1 0.0488 41 H13 -6.0242 -7.9410 -2.4429 H 1 UNK1 0.0488 42 H14 -8.2738 -7.2994 -3.1156 H 1 UNK1 0.0575 43 H15 -7.9036 -5.6093 -2.7889 H 1 UNK1 0.0575 44 H16 -5.6372 -5.3204 -5.5502 H 1 UNK1 0.0575 45 H17 -6.3649 -4.4591 -4.2065 H 1 UNK1 0.0575 46 H18 -4.3855 -6.7190 -4.0007 H 1 UNK1 0.0488 47 H19 -4.0687 -5.0371 -3.6523 H 1 UNK1 0.0488 @BOND 1 2 10 ar 2 2 3 ar 3 6 10 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 12 18 ar 8 12 13 ar 9 17 18 ar 10 15 17 ar 11 14 15 ar 12 13 14 ar 13 22 27 1 14 22 23 1 15 26 27 1 16 25 26 1 17 24 25 1 18 23 24 1 19 7 9 1 20 7 8 1 21 8 9 1 22 1 2 1 23 6 7 1 24 10 11 1 25 11 12 1 26 13 19 1 27 19 20 1 28 20 22 am 29 20 21 2 30 15 16 1 31 1 28 1 32 1 29 1 33 1 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 14 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @MOLECULE FDBD02671 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4387 -0.2476 -0.0035 C.ar 1 UNK1 -0.0617 2 C1 -0.9261 0.9575 -0.4768 C.ar 1 UNK1 -0.0611 3 C2 0.4559 1.1479 -0.5532 C.ar 1 UNK1 -0.0524 4 C3 1.3494 0.1347 -0.1664 C.ar 1 UNK1 0.0057 5 C4 0.8101 -1.0686 0.3239 C.ar 1 UNK1 -0.0524 6 C5 -0.5719 -1.2597 0.4008 C.ar 1 UNK1 -0.0611 7 C6 2.8002 0.3407 -0.2624 C.ar 1 UNK1 0.1346 8 C7 3.6785 -0.5214 -0.9229 C.ar 1 UNK1 0.1474 9 C8 5.0408 -0.2541 -0.9199 C.ar 1 UNK1 0.0206 10 C9 5.4646 0.8825 -0.2702 C.ar 1 UNK1 0.1550 11 Cl 7.1185 1.3184 -0.2093 Cl 1 UNK1 -0.0600 12 N 4.6186 1.7291 0.3463 N.ar 1 UNK1 -0.1368 13 N1 3.2725 1.4542 0.3488 N.ar 1 UNK1 -0.1442 14 O 3.2840 -1.6340 -1.6182 O.3 1 UNK1 -0.5045 15 H -2.4595 -0.3904 0.0476 H 1 UNK1 0.0618 16 H1 -1.5674 1.7105 -0.7713 H 1 UNK1 0.0618 17 H2 0.8263 2.0468 -0.8992 H 1 UNK1 0.0624 18 H3 1.4450 -1.8218 0.6315 H 1 UNK1 0.0624 19 H4 -0.9503 -2.1512 0.7573 H 1 UNK1 0.0618 20 H5 5.7108 -0.8845 -1.3876 H 1 UNK1 0.0686 21 H6 2.3769 -1.8655 -1.6561 H 1 UNK1 0.2922 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 7 13 ar 8 7 8 ar 9 12 13 ar 10 10 12 ar 11 9 10 ar 12 8 9 ar 13 4 7 1 14 8 14 1 15 10 11 1 16 1 15 1 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 14 21 1 @MOLECULE FDBD02672 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4208 -1.8225 3.7211 C.3 1 UNK1 -0.0653 2 C1 4.7144 -2.6176 2.6339 C.3 1 UNK1 -0.0559 3 C2 4.9471 -4.1201 2.7987 C.3 1 UNK1 -0.0533 4 C3 4.2510 -4.9666 1.7272 C.3 1 UNK1 -0.0531 5 C4 4.6742 -4.6849 0.2815 C.3 1 UNK1 -0.0530 6 C5 6.1625 -4.9335 0.0224 C.3 1 UNK1 -0.0523 7 C6 6.5324 -4.6066 -1.4290 C.3 1 UNK1 -0.0435 8 C7 8.0197 -4.8001 -1.7287 C.3 1 UNK1 0.0042 9 S 8.4700 -6.5607 -1.8381 S.3 1 UNK1 -0.0438 10 C8 10.2169 -6.3861 -2.0020 C.2 1 UNK1 0.3738 11 O 10.7361 -5.2934 -2.1848 O.2 1 UNK1 -0.2369 12 O1 10.9172 -7.5857 -1.9081 O.3 1 UNK1 -0.4156 13 C9 12.2955 -7.3851 -1.7747 C.ar 1 UNK1 0.1629 14 C10 13.0706 -7.4721 -2.9289 C.ar 1 UNK1 0.0216 15 C11 14.4222 -7.2596 -2.7946 C.ar 1 UNK1 0.1550 16 Cl 15.4805 -7.3234 -4.1374 Cl 1 UNK1 -0.0600 17 N 15.0007 -6.9930 -1.6106 N.ar 1 UNK1 -0.1368 18 N1 14.2239 -6.9332 -0.4726 N.ar 1 UNK1 -0.1441 19 C12 12.8844 -7.1330 -0.5317 C.ar 1 UNK1 0.1356 20 C13 12.1719 -7.0586 0.7616 C.ar 1 UNK1 0.0057 21 C14 11.0556 -7.8624 1.0600 C.ar 1 UNK1 -0.0524 22 C15 10.3900 -7.7642 2.2867 C.ar 1 UNK1 -0.0611 23 C16 10.8415 -6.8757 3.2566 C.ar 1 UNK1 -0.0617 24 C17 11.9572 -6.0860 3.0010 C.ar 1 UNK1 -0.0611 25 C18 12.6111 -6.1760 1.7680 C.ar 1 UNK1 -0.0524 26 H 5.2373 -0.7784 3.5757 H 1 UNK1 0.0230 27 H1 6.4732 -2.0097 3.6732 H 1 UNK1 0.0230 28 H2 5.0489 -2.1200 4.6793 H 1 UNK1 0.0230 29 H3 5.0883 -2.3103 1.6796 H 1 UNK1 0.0263 30 H4 3.6637 -2.4300 2.7092 H 1 UNK1 0.0263 31 H5 4.5777 -4.4170 3.7580 H 1 UNK1 0.0265 32 H6 5.9990 -4.2889 2.6995 H 1 UNK1 0.0265 33 H7 3.1981 -4.7912 1.8020 H 1 UNK1 0.0265 34 H8 4.5364 -5.9790 1.9234 H 1 UNK1 0.0265 35 H9 4.4578 -3.6610 0.0585 H 1 UNK1 0.0265 36 H10 4.1284 -5.3601 -0.3439 H 1 UNK1 0.0265 37 H11 6.3838 -5.9623 0.2162 H 1 UNK1 0.0266 38 H12 6.7307 -4.2982 0.6692 H 1 UNK1 0.0266 39 H13 6.2759 -3.5863 -1.6240 H 1 UNK1 0.0273 40 H14 5.9905 -5.2835 -2.0560 H 1 UNK1 0.0273 41 H15 8.5916 -4.3452 -0.9471 H 1 UNK1 0.0382 42 H16 8.2279 -4.3463 -2.6751 H 1 UNK1 0.0382 43 H17 12.6482 -7.6869 -3.8457 H 1 UNK1 0.0686 44 H18 10.7203 -8.5400 0.3575 H 1 UNK1 0.0624 45 H19 9.5624 -8.3522 2.4721 H 1 UNK1 0.0618 46 H20 10.3509 -6.8028 4.1616 H 1 UNK1 0.0618 47 H21 12.3029 -5.4331 3.7216 H 1 UNK1 0.0618 48 H22 13.4357 -5.5812 1.5910 H 1 UNK1 0.0624 @BOND 1 20 21 ar 2 21 22 ar 3 20 25 ar 4 24 25 ar 5 23 24 ar 6 22 23 ar 7 13 19 ar 8 13 14 ar 9 18 19 ar 10 17 18 ar 11 15 17 ar 12 14 15 ar 13 1 2 1 14 2 3 1 15 3 4 1 16 4 5 1 17 5 6 1 18 6 7 1 19 7 8 1 20 8 9 1 21 9 10 1 22 10 12 1 23 12 13 1 24 15 16 1 25 19 20 1 26 10 11 2 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 4 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 6 38 1 40 7 39 1 41 7 40 1 42 8 41 1 43 8 42 1 44 14 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 24 47 1 49 25 48 1 @MOLECULE FDBD02673 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4527 0.0671 0.3204 C.ar 1 UNK1 -0.0613 2 C1 -0.6320 -1.0497 0.2346 C.ar 1 UNK1 -0.0555 3 C2 0.7472 -0.8921 0.0516 C.ar 1 UNK1 0.0119 4 C3 1.3473 0.3805 -0.0497 C.ar 1 UNK1 0.2367 5 C4 0.4904 1.4879 0.0405 C.ar 1 UNK1 0.0119 6 C5 -0.8917 1.3344 0.2233 C.ar 1 UNK1 -0.0555 7 N 2.7763 0.4925 -0.2386 N.am 1 UNK1 0.0190 8 C6 3.4745 1.7084 -0.3378 C.2 1 UNK1 0.4541 9 O 2.9786 2.8341 -0.2692 O.2 1 UNK1 -0.2104 10 C7 4.9619 1.6006 -0.5338 C.2 1 UNK1 0.1567 11 C8 5.5851 0.4156 -0.6066 C.2 1 UNK1 0.0728 12 C9 4.6863 -0.7495 -0.4947 C.2 1 UNK1 0.1161 13 N1 3.4112 -0.7316 -0.3213 N.2 1 UNK1 -0.0015 14 N2 6.9399 0.1732 -0.7763 N.pl3 1 UNK1 -0.3555 15 Br 5.9359 3.2094 -0.6529 Br 1 UNK1 -0.0376 16 H -2.4699 -0.0432 0.4550 H 1 UNK1 0.0618 17 H1 -1.0385 -1.9956 0.3057 H 1 UNK1 0.0620 18 H2 1.3428 -1.7325 -0.0111 H 1 UNK1 0.0684 19 H3 0.8866 2.4382 -0.0293 H 1 UNK1 0.0684 20 H4 -1.4961 2.1685 0.2861 H 1 UNK1 0.0620 21 H5 5.1282 -1.6796 -0.5629 H 1 UNK1 0.0909 22 H6 7.2735 -0.7523 -0.8138 H 1 UNK1 0.1424 23 H7 7.5682 0.9266 -0.8592 H 1 UNK1 0.1424 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 7 13 1 8 7 8 am 9 12 13 2 10 11 12 1 11 10 11 2 12 8 10 1 13 4 7 1 14 10 15 1 15 11 14 1 16 8 9 2 17 1 16 1 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 12 21 1 23 14 22 1 24 14 23 1 @MOLECULE FDBD02674 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4573 0.0811 0.2955 C.ar 1 UNK1 -0.0613 2 C1 -0.6415 -1.0381 0.1979 C.ar 1 UNK1 -0.0555 3 C2 0.7387 -0.8849 0.0206 C.ar 1 UNK1 0.0119 4 C3 1.3447 0.3865 -0.0639 C.ar 1 UNK1 0.2367 5 C4 0.4931 1.4967 0.0379 C.ar 1 UNK1 0.0119 6 C5 -0.8902 1.3472 0.2153 C.ar 1 UNK1 -0.0555 7 N 2.7741 0.4949 -0.2475 N.am 1 UNK1 0.0193 8 C6 3.4769 1.7093 -0.3337 C.2 1 UNK1 0.4584 9 O 2.9909 2.8382 -0.2586 O.2 1 UNK1 -0.2100 10 C7 4.9577 1.5858 -0.5242 C.2 1 UNK1 0.1797 11 C8 5.5883 0.4086 -0.6072 C.2 1 UNK1 0.0773 12 C9 4.6834 -0.7539 -0.5082 C.2 1 UNK1 0.1165 13 N1 3.4073 -0.7320 -0.3392 N.2 1 UNK1 -0.0015 14 N2 6.9439 0.1711 -0.7740 N.pl3 1 UNK1 -0.3552 15 Cl 5.8679 3.0637 -0.6138 Cl 1 UNK1 -0.0709 16 H -2.4753 -0.0263 0.4264 H 1 UNK1 0.0618 17 H1 -1.0525 -1.9829 0.2561 H 1 UNK1 0.0620 18 H2 1.3307 -1.7272 -0.0504 H 1 UNK1 0.0684 19 H3 0.8940 2.4460 -0.0191 H 1 UNK1 0.0684 20 H4 -1.4910 2.1832 0.2868 H 1 UNK1 0.0620 21 H5 5.1215 -1.6853 -0.5826 H 1 UNK1 0.0909 22 H6 7.2797 -0.7532 -0.8197 H 1 UNK1 0.1424 23 H7 7.5707 0.9268 -0.8467 H 1 UNK1 0.1424 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 7 13 1 8 7 8 am 9 12 13 2 10 11 12 1 11 10 11 2 12 8 10 1 13 4 7 1 14 10 15 1 15 11 14 1 16 8 9 2 17 1 16 1 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 12 21 1 23 14 22 1 24 14 23 1 @MOLECULE FDBD02675 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2270 -0.7563 -0.5537 C.3 1 UNK1 0.0790 2 O 1.2145 -0.1808 0.2897 O.2 1 UNK1 -0.4898 3 C1 2.0454 -1.0027 1.0168 C.2 1 UNK1 0.1902 4 C2 2.8161 -0.3050 2.0563 C.3 1 UNK1 0.1393 5 N 3.6200 -0.8287 2.9120 N.3 1 UNK1 -0.0035 6 N1 3.8230 -2.1883 2.8577 N.pl3 1 UNK1 -0.0321 7 C3 4.7227 -2.6665 3.8845 C.ar 1 UNK1 0.2319 8 C4 5.0081 -4.0246 4.0910 C.ar 1 UNK1 0.0118 9 C5 5.8868 -4.4450 5.1005 C.ar 1 UNK1 -0.0555 10 C6 6.4996 -3.5161 5.9330 C.ar 1 UNK1 -0.0613 11 C7 6.2311 -2.1650 5.7603 C.ar 1 UNK1 -0.0555 12 C8 5.3534 -1.7495 4.7519 C.ar 1 UNK1 0.0118 13 C9 3.2404 -2.9986 1.8675 C.3 1 UNK1 0.1857 14 O1 3.4755 -4.1975 1.7106 O.3 1 UNK1 -0.7718 15 C10 2.2540 -2.3267 0.9208 C.3 1 UNK1 0.2170 16 O2 1.6215 -3.0477 -0.0913 O.3 1 UNK1 -0.4877 17 C11 1.3073 -4.4119 0.1614 C.3 1 UNK1 0.0792 18 H -0.3245 0.0214 -1.0394 H 1 UNK1 0.0660 19 H1 -0.4395 -1.3531 0.0332 H 1 UNK1 0.0660 20 H2 0.7011 -1.3708 -1.2903 H 1 UNK1 0.0660 21 H3 2.6987 0.7192 2.1045 H 1 UNK1 0.0929 22 H4 4.5610 -4.7310 3.4859 H 1 UNK1 0.0684 23 H5 6.0795 -5.4511 5.2258 H 1 UNK1 0.0620 24 H6 7.1482 -3.8278 6.6727 H 1 UNK1 0.0618 25 H7 6.6784 -1.4672 6.3751 H 1 UNK1 0.0620 26 H8 5.1618 -0.7417 4.6395 H 1 UNK1 0.0684 27 H9 0.8287 -4.8328 -0.6981 H 1 UNK1 0.0660 28 H10 0.6499 -4.4765 1.0031 H 1 UNK1 0.0660 29 H11 2.2070 -4.9525 0.3692 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 3 15 1 8 3 4 1 9 13 15 1 10 6 13 1 11 5 6 1 12 4 5 1 13 1 2 1 14 2 3 2 15 13 14 0 16 6 7 1 17 15 16 1 18 16 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 4 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE FDBD02676 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5341 2.5335 0.0150 C.3 1 UNK1 -0.0293 2 C1 3.8810 1.1835 0.1122 C.2 1 UNK1 0.0797 3 C2 2.5560 0.9864 0.1857 C.2 1 UNK1 0.0911 4 C3 2.1161 -0.4052 0.2633 C.2 1 UNK1 0.1064 5 N 2.8828 -1.4407 0.2810 N.2 1 UNK1 -0.0028 6 N1 4.2437 -1.2563 0.2277 N.am 1 UNK1 0.0213 7 C4 4.9993 -2.4864 0.2970 C.ar 1 UNK1 0.2751 8 C5 6.3634 -2.5423 -0.0490 C.ar 1 UNK1 0.0580 9 C6 7.1101 -3.7272 0.0653 C.ar 1 UNK1 0.1458 10 C7 6.4750 -4.9037 0.4746 C.ar 1 UNK1 0.0857 11 C8 5.1257 -4.8871 0.8014 C.ar 1 UNK1 0.0021 12 C9 4.4055 -3.6955 0.7174 C.ar 1 UNK1 0.1979 13 F 3.1209 -3.7579 1.1022 F 1 UNK1 -0.1985 14 Cl 7.3323 -6.3957 0.6153 Cl 1 UNK1 -0.0797 15 O 8.4419 -3.8053 -0.2514 O.3 1 UNK1 -0.4845 16 C10 9.2170 -2.6389 0.0180 C.3 1 UNK1 0.1287 17 C11 10.6691 -3.0194 0.2428 C.2 1 UNK1 0.0789 18 O1 11.1682 -4.1318 0.2330 O.co2 1 UNK1 -0.5463 19 O2 11.4436 -1.9392 0.4911 O.co2 1 UNK1 -0.5463 20 C12 4.8258 0.0173 0.1452 C.2 1 UNK1 0.4418 21 O3 6.0304 0.2661 0.1329 O.2 1 UNK1 -0.2114 22 C13 1.4992 2.0257 0.2074 C.3 1 UNK1 0.4196 23 F1 1.6885 2.9107 1.2189 F 1 UNK1 -0.1658 24 F2 1.4800 2.7422 -0.9445 F 1 UNK1 -0.1658 25 F3 0.2507 1.5206 0.3695 F 1 UNK1 -0.1658 26 H 5.5964 2.4134 -0.0304 H 1 UNK1 0.0281 27 H1 4.2775 3.1166 0.8747 H 1 UNK1 0.0281 28 H2 4.1934 3.0317 -0.8685 H 1 UNK1 0.0281 29 H3 1.0990 -0.5738 0.3080 H 1 UNK1 0.0895 30 H4 6.8278 -1.6887 -0.3964 H 1 UNK1 0.0722 31 H5 4.6566 -5.7545 1.1058 H 1 UNK1 0.0664 32 H6 8.8377 -2.1563 0.8944 H 1 UNK1 0.0760 33 H7 9.1540 -1.9750 -0.8187 H 1 UNK1 0.0760 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 2 20 1 8 2 3 2 9 6 20 am 10 5 6 1 11 4 5 2 12 3 4 1 13 1 2 1 14 3 22 1 15 22 25 1 16 22 24 1 17 22 23 1 18 6 7 1 19 9 15 1 20 15 16 1 21 16 17 1 22 17 19 ar 23 17 18 ar 24 10 14 1 25 12 13 1 26 20 21 2 27 1 26 1 28 1 27 1 29 1 28 1 30 4 29 1 31 8 30 1 32 11 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBD02677 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2097 14.0545 7.5556 C.3 1 UNK1 0.0004 2 N 6.6510 12.9636 8.4303 N.pl3 1 UNK1 -0.3333 3 C1 6.7131 13.3534 9.8462 C.3 1 UNK1 0.0004 4 C2 6.4848 11.6090 8.0880 C.2 1 UNK1 0.0819 5 C3 7.5456 10.6828 8.5576 C.2 1 UNK1 0.1168 6 N1 7.6159 9.4065 8.3955 N.2 1 UNK1 -0.0015 7 N2 6.6157 8.7817 7.6865 N.am 1 UNK1 0.0193 8 C4 6.7973 7.3516 7.5812 C.ar 1 UNK1 0.2372 9 C5 5.9017 6.5071 6.9104 C.ar 1 UNK1 0.0120 10 C6 6.1141 5.1242 6.8311 C.ar 1 UNK1 -0.0549 11 C7 7.2310 4.5468 7.4250 C.ar 1 UNK1 -0.0497 12 C8 8.1488 5.3491 8.1068 C.ar 1 UNK1 0.0611 13 C9 7.9202 6.7380 8.1760 C.ar 1 UNK1 0.0235 14 C10 9.3691 4.7582 8.7657 C.3 1 UNK1 0.4176 15 F 10.5305 5.2758 8.2772 F 1 UNK1 -0.1659 16 F1 9.3969 4.9806 10.1093 F 1 UNK1 -0.1659 17 F2 9.4722 3.4077 8.6119 F 1 UNK1 -0.1659 18 C11 5.5540 9.4963 7.1114 C.2 1 UNK1 0.4584 19 O 4.6502 9.0119 6.4284 O.2 1 UNK1 -0.2100 20 C12 5.5403 10.9776 7.3714 C.2 1 UNK1 0.1801 21 Cl 4.1456 11.8131 6.7459 Cl 1 UNK1 -0.0709 22 H 6.1847 13.7114 6.5424 H 1 UNK1 0.0428 23 H1 6.8913 14.8753 7.6375 H 1 UNK1 0.0428 24 H2 5.2311 14.3729 7.8486 H 1 UNK1 0.0428 25 H3 6.8410 14.4132 9.9191 H 1 UNK1 0.0428 26 H4 7.5391 12.8613 10.3157 H 1 UNK1 0.0428 27 H5 5.8044 13.0694 10.3345 H 1 UNK1 0.0428 28 H6 8.3241 11.1152 9.0791 H 1 UNK1 0.0909 29 H7 5.0650 6.9140 6.4638 H 1 UNK1 0.0684 30 H8 5.4366 4.5299 6.3282 H 1 UNK1 0.0620 31 H9 7.3815 3.5278 7.3622 H 1 UNK1 0.0623 32 H10 8.5996 7.3285 8.6807 H 1 UNK1 0.0689 @BOND 1 9 10 ar 2 10 11 ar 3 8 9 ar 4 8 13 ar 5 12 13 ar 6 11 12 ar 7 4 20 2 8 4 5 1 9 18 20 1 10 7 18 am 11 6 7 1 12 5 6 2 13 1 2 1 14 2 4 1 15 18 19 2 16 7 8 1 17 12 14 1 18 14 17 1 19 14 16 1 20 14 15 1 21 20 21 1 22 2 3 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 5 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 13 32 1 @MOLECULE FDBD02678 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.8088 6.4742 11.1184 C.3 1 UNK1 -0.0023 2 N 9.0201 5.1272 11.5894 N.pl3 1 UNK1 -0.3442 3 C1 8.7213 3.9330 10.9507 C.2 1 UNK1 0.0796 4 C2 8.0198 3.9397 9.6499 C.2 1 UNK1 0.1166 5 N1 7.6852 2.9189 8.9366 N.2 1 UNK1 -0.0015 6 N2 7.9897 1.6572 9.4062 N.am 1 UNK1 0.0193 7 C3 7.5717 0.6018 8.5128 C.ar 1 UNK1 0.2372 8 C4 7.7385 -0.7608 8.7951 C.ar 1 UNK1 0.0120 9 C5 7.3248 -1.7528 7.8956 C.ar 1 UNK1 -0.0549 10 C6 6.7321 -1.4064 6.6858 C.ar 1 UNK1 -0.0497 11 C7 6.5446 -0.0605 6.3637 C.ar 1 UNK1 0.0611 12 C8 6.9636 0.9234 7.2808 C.ar 1 UNK1 0.0235 13 C9 5.9095 0.3559 5.0616 C.3 1 UNK1 0.4176 14 F 4.7677 1.0760 5.2434 F 1 UNK1 -0.1659 15 F1 6.7294 1.1404 4.3078 F 1 UNK1 -0.1659 16 F2 5.5634 -0.6928 4.2629 F 1 UNK1 -0.1659 17 C10 8.6436 1.4533 10.6330 C.2 1 UNK1 0.4584 18 O 8.9424 0.3638 11.1218 O.2 1 UNK1 -0.2100 19 C11 9.0029 2.6971 11.3860 C.2 1 UNK1 0.1799 20 Cl 9.8325 2.4806 12.9007 Cl 1 UNK1 -0.0709 21 H 9.1516 7.1682 11.8571 H 1 UNK1 0.0425 22 H1 7.7654 6.6300 10.9396 H 1 UNK1 0.0425 23 H2 9.3527 6.6235 10.2091 H 1 UNK1 0.0425 24 H3 9.4300 5.0449 12.4807 H 1 UNK1 0.1458 25 H4 7.7695 4.8658 9.2695 H 1 UNK1 0.0909 26 H5 8.1765 -1.0404 9.6867 H 1 UNK1 0.0684 27 H6 7.4610 -2.7479 8.1327 H 1 UNK1 0.0620 28 H7 6.4316 -2.1424 6.0277 H 1 UNK1 0.0623 29 H8 6.8203 1.9172 7.0425 H 1 UNK1 0.0689 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 3 19 2 8 3 4 1 9 17 19 1 10 6 17 am 11 5 6 1 12 4 5 2 13 1 2 1 14 2 3 1 15 17 18 2 16 6 7 1 17 11 13 1 18 13 16 1 19 13 15 1 20 13 14 1 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 4 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 @MOLECULE FDBD02679 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6770 0.3024 0.1487 C.ar 1 UNK1 -0.0613 2 C1 -0.8872 -0.8365 0.2242 C.ar 1 UNK1 -0.0555 3 C2 0.5059 -0.7227 0.1758 C.ar 1 UNK1 0.0119 4 C3 1.1498 0.5256 0.0394 C.ar 1 UNK1 0.2367 5 C4 0.3264 1.6577 -0.0327 C.ar 1 UNK1 0.0119 6 C5 -1.0709 1.5480 0.0245 C.ar 1 UNK1 -0.0555 7 N 2.5896 0.5806 -0.0380 N.am 1 UNK1 0.0190 8 C6 3.3313 1.7258 -0.3609 C.2 1 UNK1 0.4541 9 O 2.8740 2.8520 -0.5549 O.2 1 UNK1 -0.2104 10 C7 4.8152 1.5211 -0.5251 C.2 1 UNK1 0.1573 11 C8 5.3900 0.3264 -0.3155 C.2 1 UNK1 0.0818 12 C9 4.4683 -0.7219 0.1527 C.2 1 UNK1 0.1167 13 N1 3.1879 -0.6215 0.2620 N.2 1 UNK1 -0.0015 14 N2 6.7362 0.0943 -0.5313 N.am 1 UNK1 -0.2780 15 C10 7.4232 -1.1045 -0.4443 C.2 1 UNK1 0.2636 16 O1 6.9739 -2.1894 -0.1162 O.2 1 UNK1 -0.2686 17 C11 8.9111 -0.9493 -0.8465 C.2 1 UNK1 0.1277 18 O2 9.3740 0.1114 -1.2194 O.co2 1 UNK1 -0.5405 19 O3 9.6260 -2.0721 -0.7529 O.co2 1 UNK1 -0.5405 20 Br 5.8192 3.0105 -1.1066 Br 1 UNK1 -0.0376 21 H -2.7055 0.2256 0.1844 H 1 UNK1 0.0618 22 H1 -1.3271 -1.7655 0.3159 H 1 UNK1 0.0620 23 H2 1.0804 -1.5775 0.2418 H 1 UNK1 0.0684 24 H3 0.7568 2.5906 -0.1298 H 1 UNK1 0.0684 25 H4 -1.6537 2.3982 -0.0260 H 1 UNK1 0.0620 26 H5 4.8887 -1.6258 0.4196 H 1 UNK1 0.0909 27 H6 7.2740 0.8811 -0.7780 H 1 UNK1 0.1552 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 3 4 ar 7 7 13 1 8 7 8 am 9 12 13 2 10 11 12 1 11 10 11 2 12 8 10 1 13 4 7 1 14 10 20 1 15 11 14 1 16 14 15 am 17 15 17 1 18 17 19 ar 19 17 18 ar 20 15 16 2 21 8 9 2 22 1 21 1 23 2 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 12 26 1 28 14 27 1 @MOLECULE FDBD02680 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2582 1.6736 0.5545 C.3 1 UNK1 0.0633 2 C1 1.0849 2.3337 0.7255 C.2 1 UNK1 0.2323 3 O 1.2331 3.4934 0.4028 O.2 1 UNK1 -0.2742 4 N 2.1214 1.6421 1.2354 N.am 1 UNK1 -0.2342 5 N1 1.9658 0.3020 1.6074 N.am 1 UNK1 -0.2320 6 C2 0.9341 -0.4223 1.1344 C.2 1 UNK1 0.2618 7 O1 0.8072 -1.5815 1.4676 O.2 1 UNK1 -0.2711 8 C3 -0.0628 0.2004 0.1929 C.3 1 UNK1 0.1610 9 C4 -1.4003 -0.5335 0.3086 C.3 1 UNK1 0.0826 10 C5 -2.3857 0.0618 -0.6639 C.2 1 UNK1 0.3080 11 O2 -2.0222 0.8984 -1.4562 O.2 1 UNK1 -0.2509 12 O3 -3.6671 -0.3375 -0.6498 O.3 1 UNK1 -0.4805 13 O4 0.4210 0.0987 -1.1479 O.3 1 UNK1 -0.3782 14 H -0.8201 1.7474 1.4855 H 1 UNK1 0.0392 15 H1 -0.8093 2.1730 -0.2424 H 1 UNK1 0.0392 16 H2 2.9822 2.0756 1.3454 H 1 UNK1 0.1728 17 H3 2.6055 -0.1078 2.2106 H 1 UNK1 0.1729 18 H4 -1.2564 -1.5894 0.0795 H 1 UNK1 0.0411 19 H5 -1.7843 -0.4309 1.3236 H 1 UNK1 0.0411 20 H6 -4.2619 0.0728 -1.2925 H 1 UNK1 0.2951 21 H7 0.5661 -0.8098 -1.4458 H 1 UNK1 0.2108 @BOND 1 1 8 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 am 10 5 17 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 13 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 2 19 10 12 1 20 12 20 1 21 13 21 1 @MOLECULE FDBD02681 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0160 0.1628 2.2384 C.3 1 UNK1 0.0336 2 C1 3.3732 0.0060 1.6201 C.2 1 UNK1 0.3093 3 O 4.0269 -1.0275 1.6273 O.2 1 UNK1 -0.2507 4 O1 3.7471 1.2134 1.0373 O.3 1 UNK1 -0.4238 5 C2 5.0161 1.1496 0.4418 C.ar 1 UNK1 0.1621 6 C3 5.1248 0.7914 -0.9057 C.ar 1 UNK1 0.0749 7 C4 6.3934 0.7620 -1.4604 C.ar 1 UNK1 0.0460 8 N 7.5188 1.0749 -0.7800 N.ar 1 UNK1 -0.2412 9 C5 7.3769 1.4393 0.5181 C.ar 1 UNK1 0.1459 10 C6 6.1547 1.5061 1.1804 C.ar 1 UNK1 0.0934 11 I 5.9852 2.1426 3.1769 I 1 UNK1 -0.0368 12 Cl 8.8934 1.8299 1.2361 Cl 1 UNK1 -0.0608 13 I1 3.4878 0.3380 -2.1079 I 1 UNK1 -0.0384 14 H 1.6700 1.1644 2.0899 H 1 UNK1 0.0342 15 H1 2.0759 -0.0421 3.2869 H 1 UNK1 0.0342 16 H2 1.3338 -0.5220 1.7796 H 1 UNK1 0.0342 17 H3 6.4849 0.4852 -2.4504 H 1 UNK1 0.0842 @BOND 1 5 10 ar 2 5 6 ar 3 9 10 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 6 13 1 11 9 12 1 12 10 11 1 13 2 3 2 14 1 14 1 15 1 15 1 16 1 16 1 17 7 17 1 @MOLECULE FDBD02682 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4701 1.9024 0.9848 C.3 1 UNK1 -0.0624 2 C1 1.9533 2.1660 1.2695 C.3 1 UNK1 -0.0427 3 C2 2.1149 2.6420 2.7125 C.3 1 UNK1 -0.0624 4 C3 2.7698 0.8954 0.9422 C.3 1 UNK1 -0.0238 5 C4 4.2842 1.0329 1.0185 C.ar 1 UNK1 -0.0205 6 C5 5.0342 1.4125 -0.1230 C.ar 1 UNK1 0.0590 7 C6 6.4275 1.5056 -0.0467 C.ar 1 UNK1 0.1185 8 C7 7.2727 1.7188 -1.2947 C.3 1 UNK1 0.2815 9 F 6.9551 2.8640 -1.9594 F 1 UNK1 -0.2022 10 F1 8.6096 1.8072 -1.0374 F 1 UNK1 -0.2022 11 N 7.0801 1.3776 1.1401 N.ar 1 UNK1 -0.2405 12 C8 6.3812 1.0566 2.2709 C.ar 1 UNK1 0.1556 13 C9 5.0052 0.7915 2.2180 C.ar 1 UNK1 0.0622 14 C10 4.3823 0.2083 3.4268 C.2 1 UNK1 0.2216 15 O 4.3445 0.8310 4.4744 O.2 1 UNK1 -0.2797 16 S 3.8254 -1.4519 3.2891 S.3 1 UNK1 -0.0864 17 C11 5.1098 -2.2805 4.2445 C.3 1 UNK1 -0.0105 18 C12 7.1554 1.0326 3.5889 C.3 1 UNK1 0.4349 19 F2 6.8356 2.0709 4.4088 F 1 UNK1 -0.1644 20 F3 6.9668 -0.1072 4.3099 F 1 UNK1 -0.1644 21 F4 8.5074 1.1126 3.4154 F 1 UNK1 -0.1644 22 C13 4.4207 1.5853 -1.4500 C.2 1 UNK1 0.2215 23 O1 4.4944 0.6775 -2.2664 O.2 1 UNK1 -0.2797 24 S1 3.7198 3.1514 -1.7845 S.3 1 UNK1 -0.0864 25 C14 3.1861 2.8905 -3.4875 C.3 1 UNK1 -0.0105 26 H 0.3546 1.5689 -0.0253 H 1 UNK1 0.0232 27 H1 -0.0865 2.8049 1.1283 H 1 UNK1 0.0232 28 H2 0.1070 1.1494 1.6527 H 1 UNK1 0.0232 29 H3 2.3344 2.9463 0.6444 H 1 UNK1 0.0299 30 H4 1.7456 1.8910 3.3793 H 1 UNK1 0.0232 31 H5 1.5621 3.5472 2.8535 H 1 UNK1 0.0232 32 H6 3.1502 2.8211 2.9152 H 1 UNK1 0.0232 33 H7 2.5189 0.5932 -0.0531 H 1 UNK1 0.0316 34 H8 2.5079 0.1837 1.6971 H 1 UNK1 0.0316 35 H9 7.0560 0.8521 -1.8836 H 1 UNK1 0.1088 36 H10 4.9178 -3.3330 4.2628 H 1 UNK1 0.0345 37 H11 5.1112 -1.9008 5.2449 H 1 UNK1 0.0345 38 H12 6.0629 -2.0996 3.7930 H 1 UNK1 0.0345 39 H13 2.7215 3.7811 -3.8561 H 1 UNK1 0.0345 40 H14 2.4856 2.0824 -3.5219 H 1 UNK1 0.0345 41 H15 4.0345 2.6532 -4.0948 H 1 UNK1 0.0345 @BOND 1 5 13 ar 2 5 6 ar 3 12 13 ar 4 11 12 ar 5 7 11 ar 6 6 7 ar 7 1 2 1 8 2 4 1 9 4 5 1 10 6 22 1 11 22 24 1 12 24 25 1 13 22 23 2 14 12 18 1 15 18 21 1 16 18 20 1 17 18 19 1 18 7 8 1 19 8 10 1 20 8 9 1 21 13 14 1 22 14 16 1 23 16 17 1 24 14 15 2 25 2 3 1 26 1 26 1 27 1 27 1 28 1 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 3 32 1 33 4 33 1 34 4 34 1 35 8 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 25 39 1 40 25 40 1 41 25 41 1 @MOLECULE FDBD02683 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2885 -0.6514 0.2632 C.3 1 UNK1 0.1303 2 C1 4.7252 -0.4476 0.7272 C.2 1 UNK1 0.0790 3 O 5.2817 0.6093 0.9819 O.co2 1 UNK1 -0.5463 4 O1 5.3879 -1.6150 0.8749 O.co2 1 UNK1 -0.5463 5 O2 2.5432 0.5527 0.1097 O.3 1 UNK1 -0.4693 6 C2 3.0195 1.3681 -0.8982 C.ar 1 UNK1 0.2384 7 C3 2.7809 2.7423 -0.8051 C.ar 1 UNK1 0.1245 8 C4 3.2922 3.5902 -1.8042 C.ar 1 UNK1 0.0713 9 C5 3.9264 2.9891 -2.9033 C.ar 1 UNK1 0.1173 10 C6 4.0919 1.6074 -2.9116 C.ar 1 UNK1 0.2366 11 F 4.7135 1.0241 -3.9491 F 1 UNK1 -0.1822 12 N 3.6619 0.7815 -1.9323 N.ar 1 UNK1 -0.1817 13 Cl 4.5220 3.9415 -4.2170 Cl 1 UNK1 -0.0769 14 N1 2.9833 4.9731 -1.8114 N.pl3 1 UNK1 -0.3555 15 Cl1 1.9193 3.4071 0.5434 Cl 1 UNK1 -0.0761 16 H 3.3099 -1.1543 -0.6810 H 1 UNK1 0.0760 17 H1 2.7985 -1.2185 1.0269 H 1 UNK1 0.0760 18 H2 3.3479 5.5553 -2.5166 H 1 UNK1 0.1424 19 H3 2.4041 5.3517 -1.1112 H 1 UNK1 0.1424 @BOND 1 6 12 ar 2 6 7 ar 3 10 12 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 1 5 1 8 5 6 1 9 7 15 1 10 8 14 1 11 9 13 1 12 10 11 1 13 1 2 1 14 2 4 ar 15 2 3 ar 16 1 16 1 17 1 17 1 18 14 18 1 19 14 19 1 @MOLECULE FDBD02684 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6635 1.2256 0.0010 C.ar 1 UNK1 0.1380 2 C1 0.7306 1.2199 0.0008 C.ar 1 UNK1 0.1622 3 C2 1.4153 0.0048 -0.0006 C.ar 1 UNK1 0.1380 4 C3 0.6591 -1.1620 -0.0018 C.ar 1 UNK1 0.2378 5 F 1.2825 -2.3508 -0.0032 F 1 UNK1 -0.1821 6 N -0.6930 -1.1946 -0.0017 N.ar 1 UNK1 -0.1880 7 C4 -1.3201 0.0012 -0.0003 C.ar 1 UNK1 0.2378 8 F1 -2.6620 -0.0247 -0.0001 F 1 UNK1 -0.1821 9 Cl 3.1366 -0.0667 -0.0009 Cl 1 UNK1 -0.0750 10 O 1.4385 2.3962 0.0020 O.3 1 UNK1 -0.5036 11 Cl1 -1.5372 2.7098 0.0028 Cl 1 UNK1 -0.0750 12 H 0.9848 3.2160 0.0029 H 1 UNK1 0.2923 @BOND 1 1 7 ar 2 1 2 ar 3 6 7 ar 4 4 6 ar 5 3 4 ar 6 2 3 ar 7 1 11 1 8 2 10 1 9 3 9 1 10 4 5 1 11 7 8 1 12 10 12 1 @MOLECULE FDBD02685 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6646 1.1373 0.0022 C.ar 1 UNK1 0.0512 2 C1 0.7207 1.2006 -0.0003 C.ar 1 UNK1 0.1019 3 C2 1.4291 -0.0017 -0.0018 C.ar 1 UNK1 0.1578 4 C3 0.7392 -1.2174 -0.0006 C.ar 1 UNK1 0.1204 5 C4 -0.6506 -1.1680 0.0019 C.ar 1 UNK1 0.1511 6 Cl -1.6429 -2.5738 0.0035 Cl 1 UNK1 -0.0604 7 N -1.3698 -0.0193 0.0033 N.ar 1 UNK1 -0.2404 8 Cl1 1.6275 -2.6990 -0.0025 Cl 1 UNK1 -0.0766 9 O 2.8025 0.0292 -0.0043 O.3 1 UNK1 -0.5037 10 Cl2 1.5044 2.7315 -0.0016 Cl 1 UNK1 -0.0781 11 H -1.1903 2.0254 0.0033 H 1 UNK1 0.0846 12 H1 3.2891 -0.7715 -0.0053 H 1 UNK1 0.2923 @BOND 1 1 7 ar 2 1 2 ar 3 5 7 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 2 10 1 8 3 9 1 9 4 8 1 10 5 6 1 11 1 11 1 12 9 12 1 @MOLECULE FDBD02686 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6480 -2.7333 -2.8517 C.3 1 UNK1 -0.0624 2 C1 4.4172 -2.3219 -1.4026 C.3 1 UNK1 -0.0427 3 C2 3.0253 -2.8150 -0.9703 C.3 1 UNK1 -0.0624 4 C3 5.4583 -2.8751 -0.4094 C.3 1 UNK1 -0.0238 5 C4 6.9077 -2.3905 -0.3983 C.ar 1 UNK1 -0.0196 6 C5 7.2880 -1.3161 0.4558 C.ar 1 UNK1 0.0895 7 C6 8.6423 -1.1295 0.7652 C.ar 1 UNK1 0.1211 8 C7 9.1331 -0.0191 1.6788 C.3 1 UNK1 0.2816 9 F 10.4946 0.0871 1.7247 F 1 UNK1 -0.2022 10 F1 8.6948 1.2156 1.3027 F 1 UNK1 -0.2022 11 N 9.6009 -1.9627 0.2759 N.ar 1 UNK1 -0.2404 12 C8 9.2710 -2.9350 -0.6256 C.ar 1 UNK1 0.1539 13 C9 7.9443 -3.1276 -1.0364 C.ar 1 UNK1 0.0404 14 C10 7.6611 -4.0371 -2.1657 C.2 1 UNK1 0.1010 15 N1 6.8778 -5.0565 -2.1023 N.2 1 UNK1 -0.2756 16 C11 6.7952 -5.7441 -3.4084 C.3 1 UNK1 0.0503 17 C12 7.4062 -4.9185 -4.5314 C.3 1 UNK1 0.0193 18 S 8.3831 -3.6583 -3.7107 S.3 1 UNK1 -0.1039 19 C13 10.4179 -3.8223 -1.1025 C.3 1 UNK1 0.4349 20 F2 10.0436 -5.0983 -1.4037 F 1 UNK1 -0.1644 21 F3 11.0517 -3.3364 -2.2056 F 1 UNK1 -0.1644 22 F4 11.3969 -3.9654 -0.1586 F 1 UNK1 -0.1644 23 C14 6.2921 -0.3097 0.9041 C.2 1 UNK1 0.3411 24 O 5.5112 0.2293 0.1444 O.2 1 UNK1 -0.2449 25 O1 6.4511 -0.0391 2.2214 O.3 1 UNK1 -0.4644 26 C15 5.8117 1.1680 2.6616 C.3 1 UNK1 0.0820 27 H 5.6133 -2.3974 -3.1684 H 1 UNK1 0.0232 28 H1 3.8957 -2.2923 -3.4718 H 1 UNK1 0.0232 29 H2 4.5970 -3.7990 -2.9323 H 1 UNK1 0.0232 30 H3 4.5046 -1.2559 -1.3738 H 1 UNK1 0.0299 31 H4 2.9948 -3.8835 -1.0180 H 1 UNK1 0.0232 32 H5 2.2834 -2.4074 -1.6248 H 1 UNK1 0.0232 33 H6 2.8298 -2.4970 0.0325 H 1 UNK1 0.0232 34 H7 5.4975 -3.9315 -0.5747 H 1 UNK1 0.0316 35 H8 5.0923 -2.5070 0.5263 H 1 UNK1 0.0316 36 H9 8.7361 -0.3042 2.6306 H 1 UNK1 0.1088 37 H10 7.3179 -6.6753 -3.3414 H 1 UNK1 0.0517 38 H11 5.7606 -5.8943 -3.6361 H 1 UNK1 0.0517 39 H12 6.6391 -4.4697 -5.1273 H 1 UNK1 0.0398 40 H13 7.9988 -5.5173 -5.1911 H 1 UNK1 0.0398 41 H14 5.9874 1.3034 3.7084 H 1 UNK1 0.0661 42 H15 4.7590 1.0997 2.4826 H 1 UNK1 0.0661 43 H16 6.2120 2.0008 2.1221 H 1 UNK1 0.0661 @BOND 1 5 13 ar 2 5 6 ar 3 12 13 ar 4 11 12 ar 5 7 11 ar 6 6 7 ar 7 16 17 1 8 17 18 1 9 15 16 1 10 14 15 2 11 14 18 1 12 1 2 1 13 2 4 1 14 4 5 1 15 6 23 1 16 23 25 1 17 25 26 1 18 23 24 2 19 12 19 1 20 19 22 1 21 19 21 1 22 19 20 1 23 7 8 1 24 8 10 1 25 8 9 1 26 13 14 1 27 2 3 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 3 33 1 35 4 34 1 36 4 35 1 37 8 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 26 41 1 43 26 42 1 44 26 43 1 @MOLECULE FDBD02687 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9020 3.1713 -0.1747 C.ar 1 UNK1 -0.0169 2 C1 1.8131 2.3542 -1.2997 C.ar 1 UNK1 0.0793 3 C2 0.9762 1.2429 -1.2356 C.ar 1 UNK1 0.1513 4 Cl 0.7758 0.1378 -2.5389 Cl 1 UNK1 -0.0603 5 N 0.2359 0.9090 -0.1519 N.ar 1 UNK1 -0.1985 6 C3 0.3276 1.7325 0.9182 C.ar 1 UNK1 0.2354 7 C4 1.1541 2.8560 0.9576 C.ar 1 UNK1 0.1038 8 Cl1 1.2661 3.8712 2.3444 Cl 1 UNK1 -0.0780 9 O -0.4221 1.4327 2.0372 O.3 1 UNK1 -0.4694 10 C5 -1.5521 0.6106 1.7598 C.3 1 UNK1 0.1303 11 C6 -2.6100 1.2630 0.8792 C.2 1 UNK1 0.0790 12 O1 -2.6214 2.4080 0.4541 O.co2 1 UNK1 -0.5463 13 O2 -3.6352 0.4276 0.6022 O.co2 1 UNK1 -0.5463 14 Cl2 2.7383 2.7619 -2.6939 Cl 1 UNK1 -0.0804 15 H 2.5153 4.0013 -0.1801 H 1 UNK1 0.0649 16 H1 -2.0092 0.3465 2.6905 H 1 UNK1 0.0760 17 H2 -1.1856 -0.2356 1.2171 H 1 UNK1 0.0760 @BOND 1 1 7 ar 2 1 2 ar 3 6 7 ar 4 5 6 ar 5 3 5 ar 6 2 3 ar 7 2 14 1 8 6 9 1 9 9 10 1 10 10 11 1 11 11 13 ar 12 11 12 ar 13 3 4 1 14 7 8 1 15 1 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBD02688 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6459 1.3923 0.8677 C.3 1 UNK1 -0.0203 2 C1 2.8837 -0.0473 0.4227 C.3 1 UNK1 0.1364 3 C2 1.5911 -0.8541 0.5315 C.3 1 UNK1 -0.0203 4 N 3.2914 -0.0637 -0.9808 N.2 1 UNK1 -0.0844 5 C3 4.5253 0.0654 -1.3394 C.2 1 UNK1 0.2946 6 C4 5.6940 0.2630 -0.4250 C.3 1 UNK1 0.0966 7 C5 6.8671 0.3658 -1.0608 C.3 1 UNK1 0.1548 8 Cl 8.3439 0.6004 -0.2233 Cl 1 UNK1 -0.0832 9 N1 7.0256 0.3009 -2.4172 N.pl3 1 UNK1 -0.2143 10 C6 6.0032 0.1284 -3.3018 C.cat 1 UNK1 0.4003 11 N2 6.2131 0.0797 -4.5722 N.2 1 UNK1 -0.1252 12 N3 4.7868 0.0197 -2.6924 N.pl3 1 UNK1 -0.1484 13 H 3.5580 1.9459 0.7867 H 1 UNK1 0.0272 14 H1 2.3125 1.4009 1.8844 H 1 UNK1 0.0272 15 H2 1.9004 1.8399 0.2441 H 1 UNK1 0.0272 16 H3 3.6413 -0.4709 1.0485 H 1 UNK1 0.0821 17 H4 0.8446 -0.4184 -0.0992 H 1 UNK1 0.0272 18 H5 1.2501 -0.8463 1.5457 H 1 UNK1 0.0272 19 H6 1.7733 -1.8627 0.2242 H 1 UNK1 0.0272 20 H7 5.7444 -0.5715 0.2428 H 1 UNK1 0.0432 21 H8 5.5354 1.1890 0.0871 H 1 UNK1 0.0432 22 H9 5.8443 0.2383 -0.7735 H 1 UNK1 0.0850 23 H10 7.9376 0.3842 -2.7785 H 1 UNK1 0.2467 24 H11 5.4581 -0.0457 -5.1914 H 1 UNK1 0.3066 25 H12 4.0102 -0.1052 -3.2844 H 1 UNK1 0.3038 @BOND 1 5 12 1 2 5 6 1 3 10 12 1 4 9 10 1 5 7 9 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 10 11 2 11 7 8 1 12 2 3 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBD02689 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2673 0.3039 0.3833 C.3 1 UNK1 -0.0172 2 S 2.8915 -0.1503 -0.2717 S.3 1 UNK1 -0.1443 3 C1 3.3471 -1.3316 0.8941 C.3 1 UNK1 0.1531 4 C2 3.9771 -1.1428 2.0672 C.3 1 UNK1 0.1666 5 Cl 4.4814 0.3899 2.6659 Cl 1 UNK1 -0.0820 6 N 4.2911 -2.1485 2.9495 N.pl3 1 UNK1 -0.2132 7 C3 4.0120 -3.4695 2.7598 C.cat 1 UNK1 0.4003 8 N1 4.3382 -4.3570 3.6342 N.2 1 UNK1 -0.1252 9 N2 3.3727 -3.7140 1.5799 N.pl3 1 UNK1 -0.1476 10 C4 3.0252 -2.7834 0.6308 C.2 1 UNK1 0.3047 11 N3 2.4315 -3.1960 -0.4511 N.2 1 UNK1 -0.1023 12 H 0.8276 1.0531 -0.2414 H 1 UNK1 0.0341 13 H1 1.3776 0.6871 1.3762 H 1 UNK1 0.0341 14 H2 0.6361 -0.5599 0.4024 H 1 UNK1 0.0341 15 H3 3.4210 -0.2764 0.7329 H 1 UNK1 0.0582 16 H4 3.5415 -1.2935 1.1016 H 1 UNK1 0.0862 17 H5 4.7526 -1.8960 3.7817 H 1 UNK1 0.2467 18 H6 4.1264 -5.3053 3.4757 H 1 UNK1 0.3066 19 H7 3.1368 -4.6507 1.3894 H 1 UNK1 0.3038 20 H8 2.1718 -2.5499 -1.1471 H 1 UNK1 0.3630 @BOND 1 3 10 1 2 3 4 1 3 9 10 1 4 7 9 1 5 6 7 1 6 4 6 1 7 1 2 1 8 2 3 1 9 7 8 2 10 4 5 1 11 10 11 2 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 11 20 1 @MOLECULE FDBD02690 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6888 1.0638 13.0522 C.3 1 UNK1 -0.0280 2 C1 13.3824 -0.2328 12.3118 C.3 1 UNK1 0.0978 3 C2 13.6200 -1.4396 13.2107 C.3 1 UNK1 -0.0280 4 O 11.9961 -0.2635 11.9205 O.3 1 UNK1 -0.4584 5 C3 11.6995 0.3826 10.7640 C.2 1 UNK1 0.3394 6 O1 12.4776 1.0341 10.0881 O.2 1 UNK1 -0.2450 7 C4 10.2897 0.1282 10.3682 C.ar 1 UNK1 0.0591 8 C5 9.3534 -0.4610 11.2215 C.ar 1 UNK1 -0.0460 9 C6 8.0542 -0.7184 10.7628 C.ar 1 UNK1 -0.0401 10 C7 7.6651 -0.4092 9.4516 C.ar 1 UNK1 0.0274 11 C8 8.6190 0.1729 8.6118 C.ar 1 UNK1 -0.0401 12 C9 9.9089 0.4624 9.0664 C.ar 1 UNK1 -0.0460 13 N 6.4075 -0.7839 9.0213 N.pl3 1 UNK1 -0.3396 14 C10 6.0633 -1.0475 7.6315 C.3 1 UNK1 0.0378 15 C11 5.7288 0.1948 6.8353 C.ar 1 UNK1 0.0119 16 C12 5.1064 1.3004 7.4404 C.ar 1 UNK1 -0.0536 17 C13 4.7597 2.4258 6.6919 C.ar 1 UNK1 -0.0612 18 C14 5.0108 2.4573 5.3235 C.ar 1 UNK1 -0.0583 19 C15 5.6056 1.3620 4.6989 C.ar 1 UNK1 -0.0189 20 C16 5.9779 0.2385 5.4484 C.ar 1 UNK1 0.1365 21 O2 6.4801 -0.9024 4.8589 O.3 1 UNK1 -0.4232 22 C17 7.3796 -0.7714 3.8115 C.ar 1 UNK1 0.3296 23 N1 7.2943 -1.7326 2.8815 N.ar 1 UNK1 -0.1591 24 C18 8.1851 -1.6543 1.8814 C.ar 1 UNK1 0.2240 25 C19 9.1465 -0.6816 1.7877 C.ar 1 UNK1 0.0617 26 C20 9.1516 0.2339 2.8095 C.ar 1 UNK1 0.2240 27 N2 8.2893 0.2158 3.8391 N.ar 1 UNK1 -0.1591 28 O3 10.1252 1.2114 2.7359 O.3 1 UNK1 -0.4794 29 C21 10.0435 2.1720 3.7840 C.3 1 UNK1 0.0804 30 O4 8.1611 -2.5873 0.8621 O.3 1 UNK1 -0.4794 31 C22 7.1676 -3.5927 1.0418 C.3 1 UNK1 0.0804 32 H 13.5149 1.8955 12.4019 H 1 UNK1 0.0265 33 H1 14.7123 1.0630 13.3643 H 1 UNK1 0.0265 34 H2 13.0543 1.1431 13.9101 H 1 UNK1 0.0265 35 H3 14.0253 -0.2723 11.4574 H 1 UNK1 0.0728 36 H4 12.9706 -1.3856 14.0594 H 1 UNK1 0.0265 37 H5 14.6380 -1.4439 13.5403 H 1 UNK1 0.0265 38 H6 13.4184 -2.3369 12.6638 H 1 UNK1 0.0265 39 H7 9.6180 -0.7064 12.1883 H 1 UNK1 0.0626 40 H8 7.3682 -1.1453 11.4048 H 1 UNK1 0.0636 41 H9 8.3658 0.3935 7.6360 H 1 UNK1 0.0636 42 H10 10.5832 0.9253 8.4371 H 1 UNK1 0.0626 43 H11 5.6984 -0.8788 9.6976 H 1 UNK1 0.1464 44 H12 5.2142 -1.6983 7.6126 H 1 UNK1 0.0512 45 H13 6.9270 -1.4847 7.1757 H 1 UNK1 0.0512 46 H14 4.9031 1.2795 8.4520 H 1 UNK1 0.0622 47 H15 4.3167 3.2355 7.1535 H 1 UNK1 0.0618 48 H16 4.7568 3.2912 4.7712 H 1 UNK1 0.0619 49 H17 5.7723 1.3789 3.6806 H 1 UNK1 0.0654 50 H18 9.8179 -0.6409 1.0051 H 1 UNK1 0.0724 51 H19 10.8229 2.8956 3.6662 H 1 UNK1 0.0660 52 H20 10.1531 1.6802 4.7279 H 1 UNK1 0.0660 53 H21 9.0931 2.6620 3.7454 H 1 UNK1 0.0660 54 H22 7.2027 -4.2794 0.2219 H 1 UNK1 0.0660 55 H23 6.2010 -3.1356 1.0831 H 1 UNK1 0.0660 56 H24 7.3530 -4.1181 1.9553 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 15 16 ar 8 16 17 ar 9 15 20 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 22 27 ar 14 22 23 ar 15 26 27 ar 16 25 26 ar 17 24 25 ar 18 23 24 ar 19 1 2 1 20 2 4 1 21 4 5 1 22 5 7 1 23 10 13 1 24 13 14 1 25 14 15 1 26 20 21 1 27 21 22 1 28 24 30 1 29 30 31 1 30 26 28 1 31 28 29 1 32 5 6 2 33 2 3 1 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 3 36 1 39 3 37 1 40 3 38 1 41 8 39 1 42 9 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 25 50 1 53 29 51 1 54 29 52 1 55 29 53 1 56 31 54 1 57 31 55 1 58 31 56 1 @MOLECULE FDBD02691 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8126 -5.4272 -4.4706 C.3 1 UNK1 -0.0622 2 C1 7.1011 -4.1528 -4.0526 C.3 1 UNK1 -0.0214 3 C2 7.7136 -2.9268 -4.7190 C.3 1 UNK1 0.0925 4 O 7.0132 -1.7359 -4.3283 O.3 1 UNK1 -0.4612 5 C3 7.4188 -1.1798 -3.1590 C.2 1 UNK1 0.3392 6 O1 8.2500 -1.6419 -2.3933 O.2 1 UNK1 -0.2450 7 C4 6.7586 0.1353 -2.9523 C.ar 1 UNK1 0.0591 8 C5 5.6683 0.5624 -3.7155 C.ar 1 UNK1 -0.0460 9 C6 5.1244 1.8385 -3.5133 C.ar 1 UNK1 -0.0401 10 C7 5.6395 2.7033 -2.5405 C.ar 1 UNK1 0.0274 11 C8 6.7407 2.2635 -1.7935 C.ar 1 UNK1 -0.0401 12 C9 7.2864 0.9899 -1.9811 C.ar 1 UNK1 -0.0460 13 N 5.1800 4.0027 -2.3552 N.pl3 1 UNK1 -0.3396 14 C10 3.7755 4.3484 -2.5601 C.3 1 UNK1 0.0378 15 C11 3.1992 4.9530 -1.2953 C.ar 1 UNK1 0.0119 16 C12 3.2216 4.1978 -0.1062 C.ar 1 UNK1 -0.0536 17 C13 2.6730 4.7000 1.0730 C.ar 1 UNK1 -0.0612 18 C14 2.0740 5.9549 1.0774 C.ar 1 UNK1 -0.0583 19 C15 2.0240 6.7093 -0.0955 C.ar 1 UNK1 -0.0189 20 C16 2.6034 6.2266 -1.2778 C.ar 1 UNK1 0.1365 21 O2 2.5110 6.8986 -2.4762 O.3 1 UNK1 -0.4232 22 C17 2.6026 8.2820 -2.4888 C.ar 1 UNK1 0.3296 23 N1 3.3640 8.9106 -1.5799 N.ar 1 UNK1 -0.1591 24 C18 3.4100 10.2482 -1.6877 C.ar 1 UNK1 0.2240 25 C19 2.7577 10.9613 -2.6605 C.ar 1 UNK1 0.0617 26 C20 2.0338 10.2081 -3.5483 C.ar 1 UNK1 0.2240 27 N2 1.9397 8.8712 -3.4929 N.ar 1 UNK1 -0.1591 28 O3 1.3692 10.9038 -4.5402 O.3 1 UNK1 -0.4794 29 C21 0.6510 10.0578 -5.4344 C.3 1 UNK1 0.0804 30 O4 4.1387 10.9896 -0.7771 O.3 1 UNK1 -0.4794 31 C22 4.7736 10.1931 0.2188 C.3 1 UNK1 0.0804 32 H 7.3577 -6.2653 -3.9852 H 1 UNK1 0.0231 33 H1 8.8434 -5.3687 -4.1898 H 1 UNK1 0.0231 34 H2 7.7381 -5.5458 -5.5314 H 1 UNK1 0.0231 35 H3 7.1760 -4.0451 -2.9907 H 1 UNK1 0.0295 36 H4 6.0778 -4.2243 -4.3571 H 1 UNK1 0.0295 37 H5 7.6536 -3.0374 -5.7816 H 1 UNK1 0.0697 38 H6 8.7353 -2.8421 -4.4126 H 1 UNK1 0.0697 39 H7 5.2629 -0.0630 -4.4293 H 1 UNK1 0.0626 40 H8 4.3283 2.1466 -4.0932 H 1 UNK1 0.0636 41 H9 7.1577 2.8930 -1.0900 H 1 UNK1 0.0636 42 H10 8.0814 0.6802 -1.4005 H 1 UNK1 0.0626 43 H11 5.8141 4.7039 -2.0804 H 1 UNK1 0.1464 44 H12 3.2266 3.4652 -2.8124 H 1 UNK1 0.0512 45 H13 3.7021 5.0614 -3.3546 H 1 UNK1 0.0512 46 H14 3.6504 3.2591 -0.1081 H 1 UNK1 0.0622 47 H15 2.7114 4.1419 1.9402 H 1 UNK1 0.0618 48 H16 1.6662 6.3286 1.9486 H 1 UNK1 0.0619 49 H17 1.5570 7.6296 -0.0928 H 1 UNK1 0.0654 50 H18 2.8081 11.9904 -2.7200 H 1 UNK1 0.0724 51 H19 0.1613 10.6552 -6.1747 H 1 UNK1 0.0660 52 H20 -0.0790 9.4985 -4.8874 H 1 UNK1 0.0660 53 H21 1.3315 9.3845 -5.9124 H 1 UNK1 0.0660 54 H22 5.3180 10.8260 0.8881 H 1 UNK1 0.0660 55 H23 5.4471 9.5062 -0.2497 H 1 UNK1 0.0660 56 H24 4.0326 9.6488 0.7661 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 15 16 ar 8 16 17 ar 9 15 20 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 22 27 ar 14 22 23 ar 15 26 27 ar 16 25 26 ar 17 24 25 ar 18 23 24 ar 19 1 2 1 20 2 3 1 21 3 4 1 22 4 5 1 23 5 7 1 24 10 13 1 25 13 14 1 26 14 15 1 27 20 21 1 28 21 22 1 29 24 30 1 30 30 31 1 31 26 28 1 32 28 29 1 33 5 6 2 34 1 32 1 35 1 33 1 36 1 34 1 37 2 35 1 38 2 36 1 39 3 37 1 40 3 38 1 41 8 39 1 42 9 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 25 50 1 53 29 51 1 54 29 52 1 55 29 53 1 56 31 54 1 57 31 55 1 58 31 56 1 @MOLECULE FDBD02692 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0182 -0.0621 0.2506 C.3 1 UNK1 0.1404 2 N 2.4786 -0.0142 0.0648 N.ar 1 UNK1 -0.2064 3 C1 3.0761 1.1435 -0.2927 C.ar 1 UNK1 0.1715 4 C2 4.4534 1.2005 -0.4785 C.ar 1 UNK1 0.0098 5 C3 5.2359 0.0552 -0.3052 C.ar 1 UNK1 -0.0067 6 C4 4.5841 -1.1274 0.0557 C.ar 1 UNK1 0.0098 7 C5 3.2053 -1.1405 0.2349 C.ar 1 UNK1 0.1715 8 C6 6.6931 0.0930 -0.4983 C.ar 1 UNK1 -0.0175 9 C7 7.4911 1.0196 0.1943 C.ar 1 UNK1 -0.0540 10 C8 8.8760 1.0552 0.0113 C.ar 1 UNK1 -0.0612 11 C9 9.4864 0.1655 -0.8682 C.ar 1 UNK1 -0.0617 12 C10 8.7145 -0.7600 -1.5645 C.ar 1 UNK1 -0.0612 13 C11 7.3296 -0.7964 -1.3809 C.ar 1 UNK1 -0.0540 14 H 0.6047 0.9096 0.0783 H 1 UNK1 0.0993 15 H1 0.7958 -0.3722 1.2502 H 1 UNK1 0.0993 16 H2 0.5932 -0.7585 -0.4418 H 1 UNK1 0.0993 17 H3 2.5058 1.9928 -0.4291 H 1 UNK1 0.1376 18 H4 4.8994 2.0920 -0.7454 H 1 UNK1 0.0683 19 H5 5.1282 -1.9940 0.1897 H 1 UNK1 0.0683 20 H6 2.7326 -2.0187 0.5003 H 1 UNK1 0.1376 21 H7 7.0476 1.6838 0.8479 H 1 UNK1 0.0624 22 H8 9.4468 1.7418 0.5287 H 1 UNK1 0.0618 23 H9 10.5091 0.1921 -1.0037 H 1 UNK1 0.0618 24 H10 9.1654 -1.4201 -2.2171 H 1 UNK1 0.0618 25 H11 6.7659 -1.4867 -1.9012 H 1 UNK1 0.0624 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 8 9 ar 8 9 10 ar 9 8 13 ar 10 12 13 ar 11 11 12 ar 12 10 11 ar 13 1 2 1 14 5 8 1 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBD02693 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4590 3.4526 -1.5920 C.3 1 UNK1 -0.0493 2 C1 1.9778 2.3283 -0.7108 C.3 1 UNK1 0.0120 3 N 2.9611 1.4914 -1.4106 N.am 1 UNK1 -0.2968 4 C2 2.4321 0.3384 -2.1503 C.3 1 UNK1 0.0120 5 C3 2.3537 -0.9071 -1.2822 C.3 1 UNK1 -0.0493 6 C4 4.3363 1.6908 -1.3903 C.2 1 UNK1 0.2813 7 O 5.1255 0.9085 -1.9272 O.2 1 UNK1 -0.2686 8 C5 4.8675 2.9458 -0.7085 C.3 1 UNK1 0.2257 9 N1 6.3486 3.0430 -0.8294 N.ar 1 UNK1 -0.1949 10 C6 6.9173 3.1516 -2.0522 C.ar 1 UNK1 0.1723 11 C7 8.3051 3.1684 -2.1933 C.ar 1 UNK1 0.0098 12 C8 9.1454 3.0952 -1.0741 C.ar 1 UNK1 -0.0063 13 C9 8.5136 3.0320 0.1749 C.ar 1 UNK1 0.0098 14 C10 7.1215 2.9949 0.2764 C.ar 1 UNK1 0.1723 15 C11 10.6223 3.0348 -1.2133 C.ar 1 UNK1 -0.0063 16 C12 11.3005 3.7246 -2.2270 C.ar 1 UNK1 0.0098 17 C13 12.6789 3.5834 -2.3908 C.ar 1 UNK1 0.1723 18 N2 13.3895 2.7744 -1.5754 N.ar 1 UNK1 -0.1949 19 C14 12.7887 2.1440 -0.5444 C.ar 1 UNK1 0.1723 20 C15 11.4101 2.2524 -0.3561 C.ar 1 UNK1 0.0098 21 C16 14.8402 2.5783 -1.8206 C.3 1 UNK1 0.2257 22 C17 15.6309 3.6946 -1.1627 C.2 1 UNK1 0.2813 23 O1 15.1781 4.2244 -0.1454 O.2 1 UNK1 -0.2686 24 N3 16.8371 4.0724 -1.7398 N.am 1 UNK1 -0.2968 25 C18 17.4194 3.4703 -2.9460 C.3 1 UNK1 0.0120 26 C19 16.9381 4.1751 -4.2055 C.3 1 UNK1 -0.0493 27 C20 17.6216 5.1392 -1.1025 C.3 1 UNK1 0.0120 28 C21 18.6444 4.5776 -0.1267 C.3 1 UNK1 -0.0493 29 H 0.7478 4.0354 -1.0448 H 1 UNK1 0.0245 30 H1 0.9887 3.0381 -2.4591 H 1 UNK1 0.0245 31 H2 2.2752 4.0758 -1.8925 H 1 UNK1 0.0245 32 H3 1.1534 1.7156 -0.4110 H 1 UNK1 0.0462 33 H4 2.4608 2.7680 0.1367 H 1 UNK1 0.0462 34 H5 3.0729 0.1390 -2.9837 H 1 UNK1 0.0462 35 H6 1.4409 0.5792 -2.4735 H 1 UNK1 0.0462 36 H7 3.3348 -1.1694 -0.9454 H 1 UNK1 0.0245 37 H8 1.9448 -1.7145 -1.8530 H 1 UNK1 0.0245 38 H9 1.7263 -0.7140 -0.4372 H 1 UNK1 0.0245 39 H10 4.6038 2.9172 0.3281 H 1 UNK1 0.1133 40 H11 4.4334 3.7988 -1.1868 H 1 UNK1 0.1133 41 H12 6.3181 3.2228 -2.8894 H 1 UNK1 0.1376 42 H13 8.7192 3.2358 -3.1362 H 1 UNK1 0.0683 43 H14 9.0861 3.0126 1.0333 H 1 UNK1 0.0683 44 H15 6.6788 2.9300 1.2064 H 1 UNK1 0.1376 45 H16 10.7734 4.3454 -2.8609 H 1 UNK1 0.0683 46 H17 13.1601 4.1020 -3.1421 H 1 UNK1 0.1376 47 H18 13.3524 1.5781 0.1090 H 1 UNK1 0.1376 48 H19 10.9632 1.7490 0.4261 H 1 UNK1 0.0683 49 H20 15.0260 2.5852 -2.8743 H 1 UNK1 0.1133 50 H21 15.1439 1.6398 -1.4059 H 1 UNK1 0.1133 51 H22 17.1346 2.4400 -2.9931 H 1 UNK1 0.0462 52 H23 18.4835 3.5678 -2.8911 H 1 UNK1 0.0462 53 H24 15.8741 4.0885 -4.2782 H 1 UNK1 0.0245 54 H25 17.3921 3.7234 -5.0626 H 1 UNK1 0.0245 55 H26 17.2096 5.2091 -4.1614 H 1 UNK1 0.0245 56 H27 16.9571 5.7893 -0.5727 H 1 UNK1 0.0462 57 H28 18.1472 5.6704 -1.8684 H 1 UNK1 0.0462 58 H29 18.1398 4.0412 0.6495 H 1 UNK1 0.0245 59 H30 19.2066 5.3807 0.3021 H 1 UNK1 0.0245 60 H31 19.3063 3.9159 -0.6453 H 1 UNK1 0.0245 @BOND 1 9 10 ar 2 10 11 ar 3 9 14 ar 4 13 14 ar 5 12 13 ar 6 11 12 ar 7 15 16 ar 8 16 17 ar 9 15 20 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 1 2 1 14 2 3 1 15 3 6 am 16 6 8 1 17 8 9 1 18 12 15 1 19 18 21 1 20 21 22 1 21 22 24 am 22 24 27 1 23 27 28 1 24 24 25 1 25 25 26 1 26 22 23 2 27 6 7 2 28 3 4 1 29 4 5 1 30 1 29 1 31 1 30 1 32 1 31 1 33 2 32 1 34 2 33 1 35 4 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 5 38 1 40 8 39 1 41 8 40 1 42 10 41 1 43 11 42 1 44 13 43 1 45 14 44 1 46 16 45 1 47 17 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 25 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 28 58 1 60 28 59 1 61 28 60 1 @MOLECULE FDBD02694 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8801 1.5096 0.2759 C.ar 1 UNK1 -0.0497 2 C1 3.5126 0.3009 0.0479 C.ar 1 UNK1 0.0022 3 C2 2.7477 -0.8326 -0.1808 C.ar 1 UNK1 0.1722 4 N 1.3895 -0.7763 -0.1784 N.ar 1 UNK1 -0.1859 5 C3 0.6360 -2.0227 -0.4480 C.3 1 UNK1 0.2097 6 C4 -0.6012 -2.0398 0.4250 C.3 1 UNK1 0.2097 7 N1 -1.3813 -0.8078 0.1671 N.ar 1 UNK1 -0.1859 8 C5 -2.7374 -0.8919 0.1679 C.ar 1 UNK1 0.1722 9 C6 -3.5262 0.2266 -0.0501 C.ar 1 UNK1 0.0022 10 C7 -2.9192 1.4510 -0.2657 C.ar 1 UNK1 -0.0497 11 C8 -1.5324 1.5355 -0.2524 C.ar 1 UNK1 0.0167 12 C9 -0.7474 0.3905 -0.0234 C.ar 1 UNK1 0.2795 13 C10 0.7310 0.4052 0.0238 C.ar 1 UNK1 0.2795 14 C11 1.4916 1.5650 0.2639 C.ar 1 UNK1 0.0167 15 H 3.4340 2.3621 0.4532 H 1 UNK1 0.0622 16 H1 4.5430 0.2434 0.0480 H 1 UNK1 0.0677 17 H2 3.2175 -1.7346 -0.3559 H 1 UNK1 0.1376 18 H3 1.2486 -2.8701 -0.2211 H 1 UNK1 0.1097 19 H4 0.3551 -2.0633 -1.4797 H 1 UNK1 0.1097 20 H5 -0.3144 -2.0753 1.4552 H 1 UNK1 0.1097 21 H6 -1.1947 -2.9010 0.1994 H 1 UNK1 0.1097 22 H7 -3.1883 -1.8053 0.3339 H 1 UNK1 0.1376 23 H8 -4.5551 0.1470 -0.0516 H 1 UNK1 0.0677 24 H9 -3.4909 2.2934 -0.4348 H 1 UNK1 0.0622 25 H10 -1.0740 2.4463 -0.4119 H 1 UNK1 0.0686 26 H11 1.0140 2.4642 0.4325 H 1 UNK1 0.0686 @BOND 1 1 2 ar 2 1 14 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 13 ar 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 16 13 14 ar 17 1 15 1 18 2 16 1 19 3 17 1 20 5 18 1 21 5 19 1 22 6 20 1 23 6 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 14 26 1 @MOLECULE FDBD02695 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1678 1.4980 3.7365 C.3 1 UNK1 -0.0443 2 C1 1.3582 1.3666 3.8007 C.3 1 UNK1 0.0471 3 C2 1.7886 0.0525 4.4887 C.3 1 UNK1 0.0661 4 O 1.4745 -1.0902 3.6781 O.3 1 UNK1 -0.3761 5 C3 2.0944 -1.0303 2.3866 C.3 1 UNK1 0.0661 6 C4 1.6506 0.2402 1.6276 C.3 1 UNK1 0.0471 7 C5 2.0979 0.1922 0.1724 C.3 1 UNK1 -0.0443 8 N 1.9952 1.4451 2.4500 N.am 1 UNK1 -0.2863 9 C6 3.2157 2.1287 2.4242 C.2 1 UNK1 0.2819 10 O1 3.7252 2.6099 3.4418 O.2 1 UNK1 -0.2686 11 C7 3.9076 2.3842 1.1004 C.3 1 UNK1 0.2258 12 N1 4.7408 3.6189 1.1894 N.ar 1 UNK1 -0.1949 13 C8 4.2044 4.8104 0.8490 C.ar 1 UNK1 0.1723 14 C9 4.9784 5.9709 0.8675 C.ar 1 UNK1 0.0098 15 C10 6.3249 5.9367 1.2572 C.ar 1 UNK1 -0.0063 16 C11 6.8260 4.6890 1.6521 C.ar 1 UNK1 0.0098 17 C12 6.0218 3.5457 1.6164 C.ar 1 UNK1 0.1723 18 C13 7.1710 7.1575 1.2208 C.ar 1 UNK1 -0.0063 19 C14 6.6619 8.4205 1.5520 C.ar 1 UNK1 0.0098 20 C15 7.4470 9.5705 1.4257 C.ar 1 UNK1 0.1723 21 N2 8.7247 9.4879 1.0015 N.ar 1 UNK1 -0.1949 22 C16 9.2660 8.2844 0.6997 C.ar 1 UNK1 0.1723 23 C17 8.5076 7.1156 0.8013 C.ar 1 UNK1 0.0098 24 C18 9.5261 10.7304 0.7990 C.3 1 UNK1 0.2258 25 C19 9.5981 11.0694 -0.6905 C.2 1 UNK1 0.2819 26 O2 9.1380 10.2567 -1.4944 O.2 1 UNK1 -0.2686 27 N3 10.1700 12.2897 -1.0707 N.am 1 UNK1 -0.2863 28 C20 10.3749 12.5863 -2.5318 C.3 1 UNK1 0.0471 29 C21 9.1670 12.2818 -3.4308 C.3 1 UNK1 -0.0443 30 C22 10.7553 14.0679 -2.8006 C.3 1 UNK1 0.0661 31 O3 11.7436 14.5608 -1.8982 O.3 1 UNK1 -0.3761 32 C23 11.2533 14.4945 -0.5622 C.3 1 UNK1 0.0661 33 C24 11.0858 13.0242 -0.1510 C.3 1 UNK1 0.0471 34 C25 12.4586 12.3382 -0.0861 C.3 1 UNK1 -0.0443 35 H -0.4266 2.4177 3.2548 H 1 UNK1 0.0248 36 H1 -0.5685 1.4898 4.7286 H 1 UNK1 0.0248 37 H2 -0.5733 0.6782 3.1813 H 1 UNK1 0.0248 38 H3 1.6973 2.1976 4.3833 H 1 UNK1 0.0520 39 H4 1.2779 -0.0338 5.4250 H 1 UNK1 0.0578 40 H5 2.8481 0.0804 4.6354 H 1 UNK1 0.0578 41 H6 3.1574 -1.0142 2.5074 H 1 UNK1 0.0578 42 H7 1.7985 -1.8898 1.8222 H 1 UNK1 0.0578 43 H8 0.5884 0.3057 1.5169 H 1 UNK1 0.0520 44 H9 3.1649 0.1243 0.1293 H 1 UNK1 0.0248 45 H10 1.7765 1.0811 -0.3290 H 1 UNK1 0.0248 46 H11 1.6665 -0.6626 -0.3053 H 1 UNK1 0.0248 47 H12 3.1713 2.5082 0.3340 H 1 UNK1 0.1133 48 H13 4.5378 1.5515 0.8672 H 1 UNK1 0.1133 49 H14 3.2116 4.8631 0.5723 H 1 UNK1 0.1376 50 H15 4.5530 6.8692 0.5898 H 1 UNK1 0.0683 51 H16 7.8035 4.6128 1.9742 H 1 UNK1 0.0683 52 H17 6.4092 2.6382 1.9185 H 1 UNK1 0.1376 53 H18 5.6919 8.5030 1.8946 H 1 UNK1 0.0683 54 H19 7.0449 10.4918 1.6594 H 1 UNK1 0.1376 55 H20 10.2493 8.2298 0.3913 H 1 UNK1 0.1376 56 H21 8.9378 6.2081 0.5640 H 1 UNK1 0.0683 57 H22 10.5159 10.5790 1.1762 H 1 UNK1 0.1133 58 H23 9.0585 11.5389 1.3210 H 1 UNK1 0.1133 59 H24 11.1773 11.9247 -2.7836 H 1 UNK1 0.0520 60 H25 8.3621 12.9415 -3.1822 H 1 UNK1 0.0248 61 H26 8.8572 11.2687 -3.2808 H 1 UNK1 0.0248 62 H27 9.4405 12.4231 -4.4556 H 1 UNK1 0.0248 63 H28 11.1342 14.1473 -3.7981 H 1 UNK1 0.0578 64 H29 9.8723 14.6559 -2.6614 H 1 UNK1 0.0578 65 H30 11.9478 14.9723 0.0968 H 1 UNK1 0.0578 66 H31 10.3073 14.9912 -0.5043 H 1 UNK1 0.0578 67 H32 10.6375 13.0032 0.8203 H 1 UNK1 0.0520 68 H33 12.9123 12.3559 -1.0550 H 1 UNK1 0.0248 69 H34 12.3358 11.3239 0.2317 H 1 UNK1 0.0248 70 H35 13.0840 12.8569 0.6101 H 1 UNK1 0.0248 @BOND 1 12 13 ar 2 13 14 ar 3 12 17 ar 4 16 17 ar 5 15 16 ar 6 14 15 ar 7 18 19 ar 8 19 20 ar 9 18 23 ar 10 22 23 ar 11 21 22 ar 12 20 21 ar 13 2 8 1 14 2 3 1 15 6 8 1 16 5 6 1 17 4 5 1 18 3 4 1 19 27 33 1 20 27 28 1 21 32 33 1 22 31 32 1 23 30 31 1 24 28 30 1 25 1 2 1 26 6 7 1 27 8 9 am 28 9 11 1 29 11 12 1 30 15 18 1 31 21 24 1 32 24 25 1 33 25 27 am 34 28 29 1 35 33 34 1 36 25 26 2 37 9 10 2 38 1 35 1 39 1 36 1 40 1 37 1 41 2 38 1 42 3 39 1 43 3 40 1 44 5 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 7 45 1 49 7 46 1 50 11 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 16 51 1 55 17 52 1 56 19 53 1 57 20 54 1 58 22 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 29 62 1 66 30 63 1 67 30 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 @MOLECULE FDBD02696 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0008 -0.0697 0.3035 C.3 1 UNK1 0.1404 2 N 2.4611 -0.0132 0.0935 N.ar 1 UNK1 -0.2064 3 C1 3.0521 1.1541 -0.2403 C.ar 1 UNK1 0.1715 4 C2 4.4312 1.2171 -0.4473 C.ar 1 UNK1 0.0098 5 C3 5.2250 0.0706 -0.3210 C.ar 1 UNK1 -0.0063 6 C4 4.5721 -1.1211 0.0173 C.ar 1 UNK1 0.0098 7 C5 3.1919 -1.1426 0.2199 C.ar 1 UNK1 0.1715 8 C6 6.6850 0.1156 -0.5374 C.ar 1 UNK1 -0.0063 9 C7 7.4946 1.0453 0.1271 C.ar 1 UNK1 0.0098 10 C8 8.8730 1.0701 -0.0891 C.ar 1 UNK1 0.1715 11 N1 9.4505 0.1972 -0.9427 N.ar 1 UNK1 -0.2064 12 C9 10.9101 0.2547 -1.1588 C.3 1 UNK1 0.1404 13 C10 8.7031 -0.7091 -1.6099 C.ar 1 UNK1 0.1715 14 C11 7.3222 -0.7677 -1.4175 C.ar 1 UNK1 0.0098 15 H 0.5826 0.9055 0.1654 H 1 UNK1 0.0993 16 H1 0.7963 -0.4080 1.2978 H 1 UNK1 0.0993 17 H2 0.5652 -0.7476 -0.4005 H 1 UNK1 0.0993 18 H3 2.4796 2.0066 -0.3432 H 1 UNK1 0.1376 19 H4 4.8700 2.1175 -0.6959 H 1 UNK1 0.0683 20 H5 5.1170 -1.9917 0.1177 H 1 UNK1 0.0683 21 H6 2.7251 -2.0288 0.4685 H 1 UNK1 0.1376 22 H7 7.0678 1.7183 0.7828 H 1 UNK1 0.0683 23 H8 9.4563 1.7615 0.4076 H 1 UNK1 0.1376 24 H9 11.1970 -0.5014 -1.8594 H 1 UNK1 0.0993 25 H10 11.4149 0.0902 -0.2298 H 1 UNK1 0.0993 26 H11 11.1760 1.2170 -1.5437 H 1 UNK1 0.0993 27 H12 9.1568 -1.3630 -2.2668 H 1 UNK1 0.1376 28 H13 6.7647 -1.4694 -1.9292 H 1 UNK1 0.0683 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 8 9 ar 8 9 10 ar 9 8 14 ar 10 13 14 ar 11 11 13 ar 12 10 11 ar 13 1 2 1 14 5 8 1 15 11 12 1 16 1 15 1 17 1 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 @MOLECULE FDBD02697 37 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6370 2.4066 2.3867 C.3 1 UNK1 -0.0557 2 C1 3.4960 1.1620 2.4970 C.3 1 UNK1 -0.0004 3 S 5.1906 1.3530 1.9224 S.3 1 UNK1 -0.0678 4 C2 5.4739 -0.2697 1.2979 C.2 1 UNK1 0.2745 5 O 5.4909 -0.3953 0.0698 O.2 1 UNK1 -0.2628 6 N 5.7470 -1.3031 2.1958 N.am 1 UNK1 -0.2921 7 C3 5.4178 -1.2817 3.6503 C.3 1 UNK1 0.0178 8 C4 4.1751 -2.1421 4.0653 C.3 1 UNK1 -0.0309 9 C5 4.5316 -3.0353 5.2605 C.3 1 UNK1 -0.0612 10 C6 2.9457 -1.3293 4.4838 C.3 1 UNK1 -0.0612 11 C7 6.4652 -2.5233 1.7686 C.3 1 UNK1 0.0178 12 C8 6.9519 -2.7607 0.3138 C.3 1 UNK1 -0.0309 13 C9 8.1685 -1.9058 -0.0685 C.3 1 UNK1 -0.0612 14 C10 7.3516 -4.2400 0.1631 C.3 1 UNK1 -0.0612 15 H 1.6534 2.1945 2.7505 H 1 UNK1 0.0238 16 H1 2.5805 2.7113 1.3626 H 1 UNK1 0.0238 17 H2 3.0710 3.1923 2.9692 H 1 UNK1 0.0238 18 H3 3.0350 0.3884 1.9192 H 1 UNK1 0.0378 19 H4 3.5584 0.9336 3.5405 H 1 UNK1 0.0378 20 H5 5.2270 -0.2672 3.9318 H 1 UNK1 0.0467 21 H6 6.2588 -1.7131 4.1518 H 1 UNK1 0.0467 22 H7 3.9262 -2.6977 3.1854 H 1 UNK1 0.0311 23 H8 4.7696 -2.4229 6.1050 H 1 UNK1 0.0233 24 H9 5.3760 -3.6436 5.0118 H 1 UNK1 0.0233 25 H10 3.6979 -3.6624 5.4983 H 1 UNK1 0.0233 26 H11 3.1738 -0.7651 5.3639 H 1 UNK1 0.0233 27 H12 2.1314 -1.9931 4.6868 H 1 UNK1 0.0233 28 H13 2.6732 -0.6620 3.6930 H 1 UNK1 0.0233 29 H14 5.8150 -3.3417 1.9976 H 1 UNK1 0.0467 30 H15 7.3950 -2.4128 2.2865 H 1 UNK1 0.0467 31 H16 6.1441 -2.4862 -0.3319 H 1 UNK1 0.0311 32 H17 8.9948 -2.1590 0.5624 H 1 UNK1 0.0233 33 H18 7.9297 -0.8701 0.0550 H 1 UNK1 0.0233 34 H19 8.4290 -2.0925 -1.0894 H 1 UNK1 0.0233 35 H20 8.1601 -4.4606 0.8284 H 1 UNK1 0.0233 36 H21 7.6584 -4.4256 -0.8450 H 1 UNK1 0.0233 37 H22 6.5140 -4.8618 0.4012 H 1 UNK1 0.0233 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 am 5 6 11 1 6 11 12 1 7 12 14 1 8 12 13 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 1 13 4 5 2 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1 @MOLECULE FDBD02698 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0078 -1.3310 -0.8987 C.3 1 UNK1 -0.0493 2 C1 2.2919 0.0669 -0.3701 C.3 1 UNK1 0.0129 3 N 2.9058 0.0745 0.9672 N.am 1 UNK1 -0.2898 4 C2 2.0744 0.1581 2.1950 C.3 1 UNK1 0.0267 5 C3 0.7748 0.9784 2.0980 C.3 1 UNK1 -0.0343 6 C4 -0.4579 0.1856 1.6686 C.3 1 UNK1 -0.0514 7 C5 -0.6343 -1.0805 2.4944 C.3 1 UNK1 -0.0529 8 C6 0.6070 -1.9593 2.4415 C.3 1 UNK1 -0.0514 9 C7 1.8607 -1.2096 2.8774 C.3 1 UNK1 -0.0343 10 C8 4.2849 -0.1200 1.1745 C.2 1 UNK1 0.2747 11 O 4.7971 -0.1900 2.2884 O.2 1 UNK1 -0.2628 12 S 5.3032 -0.2575 -0.2567 S.3 1 UNK1 -0.0678 13 C9 6.7277 -1.1127 0.4679 C.3 1 UNK1 -0.0004 14 C10 7.7186 -1.4706 -0.6260 C.3 1 UNK1 -0.0557 15 H 1.5642 -1.2617 -1.8699 H 1 UNK1 0.0245 16 H1 1.3360 -1.8337 -0.2347 H 1 UNK1 0.0245 17 H2 2.9235 -1.8808 -0.9632 H 1 UNK1 0.0245 18 H3 1.3684 0.6051 -0.3220 H 1 UNK1 0.0462 19 H4 2.9914 0.5210 -1.0404 H 1 UNK1 0.0462 20 H5 2.6859 0.7510 2.8426 H 1 UNK1 0.0501 21 H6 0.9295 1.7626 1.3867 H 1 UNK1 0.0283 22 H7 0.5718 1.3353 3.0861 H 1 UNK1 0.0283 23 H8 -1.3246 0.8012 1.7898 H 1 UNK1 0.0266 24 H9 -0.3282 -0.1009 0.6459 H 1 UNK1 0.0266 25 H10 -0.8243 -0.8083 3.5116 H 1 UNK1 0.0265 26 H11 -1.4548 -1.6343 2.0882 H 1 UNK1 0.0265 27 H12 0.4636 -2.7980 3.0903 H 1 UNK1 0.0266 28 H13 0.7461 -2.2715 1.4276 H 1 UNK1 0.0266 29 H14 1.8001 -1.0476 3.9333 H 1 UNK1 0.0283 30 H15 2.6899 -1.8207 2.5877 H 1 UNK1 0.0283 31 H16 6.3966 -2.0063 0.9546 H 1 UNK1 0.0378 32 H17 7.2022 -0.4710 1.1806 H 1 UNK1 0.0378 33 H18 7.2456 -2.1124 -1.3396 H 1 UNK1 0.0238 34 H19 8.5588 -1.9740 -0.1954 H 1 UNK1 0.0238 35 H20 8.0494 -0.5775 -1.1137 H 1 UNK1 0.0238 @BOND 1 4 9 1 2 4 5 1 3 8 9 1 4 7 8 1 5 6 7 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 10 am 10 10 12 1 11 12 13 1 12 13 14 1 13 10 11 2 14 3 4 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 @MOLECULE FDBD02699 32 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1563 -0.2550 1.6211 C.3 1 UNK1 -0.0466 2 C1 2.3268 -0.0909 0.3449 C.3 1 UNK1 0.0214 3 C2 2.4323 1.3238 -0.2315 C.3 1 UNK1 -0.0466 4 N 2.6088 -1.1421 -0.6660 N.am 1 UNK1 -0.2875 5 C3 1.4514 -2.0036 -1.0384 C.3 1 UNK1 0.0214 6 C4 0.9623 -1.7855 -2.4715 C.3 1 UNK1 -0.0466 7 C5 1.6280 -3.4788 -0.6752 C.3 1 UNK1 -0.0466 8 C6 3.8997 -1.1769 -1.2149 C.2 1 UNK1 0.2752 9 O 4.7903 -0.3976 -0.8922 O.2 1 UNK1 -0.2627 10 S 4.2575 -2.3987 -2.4194 S.3 1 UNK1 -0.0619 11 C7 5.7142 -1.6316 -3.1868 C.3 1 UNK1 0.0390 12 C8 6.2149 -2.4894 -4.3172 C.2 1 UNK1 0.0398 13 C9 6.0572 -2.2699 -5.6267 C.2 1 UNK1 0.0196 14 Cl 5.1941 -0.9575 -6.3118 Cl 1 UNK1 -0.0908 15 Cl1 7.1606 -3.8722 -3.8318 Cl 1 UNK1 -0.0865 16 H 3.0531 -1.2550 1.9874 H 1 UNK1 0.0247 17 H1 2.8098 0.4341 2.3628 H 1 UNK1 0.0247 18 H2 4.1857 -0.0587 1.4051 H 1 UNK1 0.0247 19 H3 1.3049 -0.2300 0.6300 H 1 UNK1 0.0495 20 H4 3.4416 1.5118 -0.5328 H 1 UNK1 0.0247 21 H5 2.1443 2.0351 0.5141 H 1 UNK1 0.0247 22 H6 1.7847 1.4130 -1.0786 H 1 UNK1 0.0247 23 H7 0.6533 -1.6637 -0.4120 H 1 UNK1 0.0495 24 H8 1.7171 -2.1064 -3.1587 H 1 UNK1 0.0247 25 H9 0.7591 -0.7462 -2.6247 H 1 UNK1 0.0247 26 H10 0.0687 -2.3513 -2.6334 H 1 UNK1 0.0247 27 H11 2.4165 -3.8991 -1.2638 H 1 UNK1 0.0247 28 H12 0.7174 -4.0057 -0.8705 H 1 UNK1 0.0247 29 H13 1.8736 -3.5636 0.3628 H 1 UNK1 0.0247 30 H14 6.4863 -1.5262 -2.4536 H 1 UNK1 0.0439 31 H15 5.4428 -0.6702 -3.5702 H 1 UNK1 0.0439 32 H16 6.4898 -2.9447 -6.2767 H 1 UNK1 0.0758 @BOND 1 1 2 1 2 2 4 1 3 4 8 am 4 8 10 1 5 10 11 1 6 11 12 1 7 12 15 1 8 12 13 2 9 13 14 1 10 8 9 2 11 4 5 1 12 5 7 1 13 5 6 1 14 2 3 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 3 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 7 29 1 29 11 30 1 30 11 31 1 31 13 32 1 @MOLECULE FDBD02700 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9236 0.6572 1.6818 C.3 1 UNK1 -0.0639 2 C1 2.3679 0.1872 1.7503 C.3 1 UNK1 -0.0400 3 C2 2.8677 -0.2567 0.3753 C.3 1 UNK1 0.0152 4 N 4.2737 -0.6555 0.4085 N.am 1 UNK1 -0.2926 5 C3 5.2695 0.3969 0.1623 C.3 1 UNK1 0.0152 6 C4 5.7730 0.4388 -1.2840 C.3 1 UNK1 -0.0400 7 C5 4.7074 0.8449 -2.2904 C.3 1 UNK1 -0.0639 8 C6 4.5535 -1.9833 0.7193 C.2 1 UNK1 0.2745 9 O 3.6878 -2.8267 0.9310 O.2 1 UNK1 -0.2628 10 S 6.2476 -2.4438 0.8040 S.3 1 UNK1 -0.0678 11 C7 6.1897 -3.9221 -0.2467 C.3 1 UNK1 -0.0004 12 C8 6.0185 -3.5475 -1.7095 C.3 1 UNK1 -0.0557 13 H 0.6009 0.9611 2.6556 H 1 UNK1 0.0230 14 H1 0.3042 -0.1431 1.3344 H 1 UNK1 0.0230 15 H2 0.8493 1.4844 1.0071 H 1 UNK1 0.0230 16 H3 2.4355 -0.6368 2.4295 H 1 UNK1 0.0278 17 H4 2.9750 1.0018 2.0860 H 1 UNK1 0.0278 18 H5 2.7546 0.5552 -0.3124 H 1 UNK1 0.0465 19 H6 2.2900 -1.1041 0.0704 H 1 UNK1 0.0465 20 H7 6.1065 0.2281 0.8071 H 1 UNK1 0.0465 21 H8 4.7899 1.3338 0.3548 H 1 UNK1 0.0465 22 H9 6.1311 -0.5350 -1.5455 H 1 UNK1 0.0278 23 H10 6.5423 1.1813 -1.3261 H 1 UNK1 0.0278 24 H11 3.9152 0.1257 -2.2808 H 1 UNK1 0.0230 25 H12 5.1386 0.8875 -3.2688 H 1 UNK1 0.0230 26 H13 4.3188 1.8071 -2.0297 H 1 UNK1 0.0230 27 H14 5.3657 -4.5339 0.0561 H 1 UNK1 0.0378 28 H15 7.1124 -4.4528 -0.1376 H 1 UNK1 0.0378 29 H16 5.0990 -3.0152 -1.8361 H 1 UNK1 0.0238 30 H17 6.0013 -4.4360 -2.3055 H 1 UNK1 0.0238 31 H18 6.8347 -2.9276 -2.0168 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 8 am 5 8 10 1 6 10 11 1 7 11 12 1 8 8 9 2 9 4 5 1 10 5 6 1 11 6 7 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 7 25 1 25 7 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 @MOLECULE FDBD02701 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3906 -0.5584 -0.9658 C.3 1 UNK1 -0.0493 2 C1 2.6327 0.6917 -0.1322 C.3 1 UNK1 0.0129 3 N 2.8391 0.4206 1.3023 N.am 1 UNK1 -0.2898 4 C2 1.7418 0.7440 2.2491 C.3 1 UNK1 0.0262 5 C3 1.5549 2.2671 2.3229 C.3 1 UNK1 -0.0462 6 C4 0.4310 -0.0372 1.9554 C.3 1 UNK1 -0.0283 7 C5 0.6544 -1.5486 2.1086 C.3 1 UNK1 -0.0610 8 C6 -0.7168 0.3805 2.8826 C.3 1 UNK1 -0.0610 9 C7 4.0753 0.0877 1.8626 C.2 1 UNK1 0.2750 10 O 4.2814 -0.0044 3.0685 O.2 1 UNK1 -0.2628 11 S 5.4119 -0.1873 0.7561 S.3 1 UNK1 -0.0628 12 C8 6.5881 0.9462 1.5414 C.3 1 UNK1 0.0276 13 C9 7.8243 1.1263 0.6977 C.ar 1 UNK1 -0.0371 14 C10 8.9528 0.3220 0.9104 C.ar 1 UNK1 -0.0578 15 C11 10.0943 0.4808 0.1229 C.ar 1 UNK1 -0.0615 16 C12 10.1160 1.4396 -0.8887 C.ar 1 UNK1 -0.0617 17 C13 8.9968 2.2379 -1.1171 C.ar 1 UNK1 -0.0615 18 C14 7.8551 2.0814 -0.3299 C.ar 1 UNK1 -0.0578 19 H 2.2504 -0.2825 -1.9901 H 1 UNK1 0.0245 20 H1 1.5161 -1.0612 -0.6089 H 1 UNK1 0.0245 21 H2 3.2351 -1.2104 -0.8845 H 1 UNK1 0.0245 22 H3 1.7840 1.3352 -0.2351 H 1 UNK1 0.0462 23 H4 3.5334 1.1396 -0.4971 H 1 UNK1 0.0462 24 H5 2.0250 0.4049 3.2236 H 1 UNK1 0.0500 25 H6 1.2703 2.6386 1.3606 H 1 UNK1 0.0248 26 H7 2.4737 2.7250 2.6246 H 1 UNK1 0.0248 27 H8 0.7905 2.4986 3.0349 H 1 UNK1 0.0248 28 H9 0.1597 0.1988 0.9476 H 1 UNK1 0.0313 29 H10 0.9247 -1.7684 3.1203 H 1 UNK1 0.0233 30 H11 1.4405 -1.8612 1.4534 H 1 UNK1 0.0233 31 H12 -0.2463 -2.0694 1.8588 H 1 UNK1 0.0233 32 H13 -0.4591 0.1502 3.8952 H 1 UNK1 0.0233 33 H14 -1.6056 -0.1499 2.6112 H 1 UNK1 0.0233 34 H15 -0.8866 1.4327 2.7883 H 1 UNK1 0.0233 35 H16 6.8713 0.5493 2.4939 H 1 UNK1 0.0430 36 H17 6.1145 1.8992 1.6531 H 1 UNK1 0.0430 37 H18 8.9394 -0.3927 1.6547 H 1 UNK1 0.0621 38 H19 10.9225 -0.1119 0.2897 H 1 UNK1 0.0618 39 H20 10.9613 1.5583 -1.4688 H 1 UNK1 0.0618 40 H21 9.0123 2.9450 -1.8686 H 1 UNK1 0.0618 41 H22 7.0274 2.6724 -0.5048 H 1 UNK1 0.0621 @BOND 1 13 14 ar 2 14 15 ar 3 13 18 ar 4 17 18 ar 5 16 17 ar 6 15 16 ar 7 1 2 1 8 2 3 1 9 3 9 am 10 9 11 1 11 11 12 1 12 12 13 1 13 9 10 2 14 3 4 1 15 4 6 1 16 6 8 1 17 6 7 1 18 4 5 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 8 34 1 35 12 35 1 36 12 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 17 40 1 41 18 41 1 @MOLECULE FDBD02702 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8652 -2.7333 -1.0172 C.3 1 UNK1 -0.0493 2 C1 0.5654 -3.2260 -0.8637 C.3 1 UNK1 0.0126 3 N 1.0032 -3.3094 0.5296 N.am 1 UNK1 -0.2931 4 C2 0.7894 -4.5799 1.2342 C.3 1 UNK1 0.0126 5 C3 -0.5420 -4.6356 1.9693 C.3 1 UNK1 -0.0493 6 C4 1.4546 -2.1296 1.1208 C.2 1 UNK1 0.2744 7 O 1.4840 -1.0498 0.5410 O.2 1 UNK1 -0.2628 8 S 2.0213 -2.2347 2.7806 S.3 1 UNK1 -0.0678 9 C5 1.0809 -0.8424 3.4658 C.3 1 UNK1 -0.0004 10 C6 1.4454 -0.6405 4.9252 C.3 1 UNK1 -0.0557 11 H -1.1201 -2.6961 -2.0557 H 1 UNK1 0.0245 12 H1 -0.9529 -1.7548 -0.5932 H 1 UNK1 0.0245 13 H2 -1.5291 -3.4023 -0.5107 H 1 UNK1 0.0245 14 H3 1.2141 -2.5523 -1.3836 H 1 UNK1 0.0462 15 H4 0.6042 -4.2161 -1.2675 H 1 UNK1 0.0462 16 H5 1.5775 -4.7120 1.9458 H 1 UNK1 0.0462 17 H6 0.7813 -5.3566 0.4982 H 1 UNK1 0.0462 18 H7 -0.5695 -3.8697 2.7160 H 1 UNK1 0.0245 19 H8 -0.6523 -5.5924 2.4355 H 1 UNK1 0.0245 20 H9 -1.3404 -4.4839 1.2732 H 1 UNK1 0.0245 21 H10 0.0339 -1.0485 3.3870 H 1 UNK1 0.0378 22 H11 1.3172 0.0457 2.9178 H 1 UNK1 0.0378 23 H12 1.2107 -1.5265 5.4773 H 1 UNK1 0.0238 24 H13 0.8898 0.1840 5.3208 H 1 UNK1 0.0238 25 H14 2.4927 -0.4366 5.0064 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 6 am 4 6 8 1 5 8 9 1 6 9 10 1 7 6 7 2 8 3 4 1 9 4 5 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBD02703 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9756 3.0698 -0.6592 C.3 1 UNK1 -0.0531 2 C1 3.1055 2.0876 -0.9649 C.3 1 UNK1 0.0084 3 C2 2.5368 0.6953 -1.2276 C.3 1 UNK1 -0.0531 4 S 4.0162 2.7023 -2.4236 S.3 1 UNK1 -0.0647 5 C3 5.5229 1.8024 -2.2824 C.2 1 UNK1 0.2747 6 O 5.6902 1.0158 -1.3567 O.2 1 UNK1 -0.2628 7 N 6.4843 2.0325 -3.2708 N.am 1 UNK1 -0.2925 8 C4 7.7513 1.3257 -3.1431 C.3 1 UNK1 0.0154 9 C5 8.8405 2.1846 -2.5014 C.3 1 UNK1 -0.0371 10 C6 9.3634 3.2640 -3.4472 C.3 1 UNK1 -0.0516 11 C7 8.5310 4.5440 -3.5255 C.3 1 UNK1 -0.0516 12 C8 7.0058 4.4245 -3.5811 C.3 1 UNK1 -0.0371 13 C9 6.4640 3.1489 -4.2209 C.3 1 UNK1 0.0154 14 H 2.3866 4.0408 -0.4771 H 1 UNK1 0.0240 15 H1 1.4414 2.7404 0.2074 H 1 UNK1 0.0240 16 H2 1.3076 3.1160 -1.4938 H 1 UNK1 0.0240 17 H3 3.7701 2.0145 -0.1296 H 1 UNK1 0.0411 18 H4 1.8660 0.7353 -2.0602 H 1 UNK1 0.0240 19 H5 2.0094 0.3560 -0.3606 H 1 UNK1 0.0240 20 H6 3.3365 0.0188 -1.4461 H 1 UNK1 0.0240 21 H7 8.0783 1.0293 -4.1178 H 1 UNK1 0.0465 22 H8 7.5885 0.4802 -2.5078 H 1 UNK1 0.0465 23 H9 8.4369 2.6571 -1.6303 H 1 UNK1 0.0280 24 H10 9.6598 1.5420 -2.2548 H 1 UNK1 0.0280 25 H11 10.3480 3.5325 -3.1258 H 1 UNK1 0.0266 26 H12 9.3257 2.8339 -4.4262 H 1 UNK1 0.0266 27 H13 8.7702 5.1290 -2.6621 H 1 UNK1 0.0266 28 H14 8.7939 4.9684 -4.4719 H 1 UNK1 0.0266 29 H15 6.6357 4.4720 -2.5783 H 1 UNK1 0.0280 30 H16 6.6732 5.2275 -4.2052 H 1 UNK1 0.0280 31 H17 5.4567 3.3183 -4.5396 H 1 UNK1 0.0465 32 H18 7.0849 2.8968 -5.0551 H 1 UNK1 0.0465 @BOND 1 7 13 1 2 7 8 1 3 12 13 1 4 11 12 1 5 10 11 1 6 9 10 1 7 8 9 1 8 1 2 1 9 2 4 1 10 4 5 1 11 5 7 am 12 5 6 2 13 2 3 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 @MOLECULE FDBD02704 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5984 2.3291 -1.4545 C.3 1 UNK1 -0.0493 2 C1 6.1428 1.4200 -0.3610 C.3 1 UNK1 0.0126 3 N 5.6413 0.0394 -0.2722 N.am 1 UNK1 -0.2931 4 C2 6.3897 -0.8179 0.6620 C.3 1 UNK1 0.0126 5 C3 5.9166 -0.6479 2.1017 C.3 1 UNK1 -0.0493 6 C4 4.3472 -0.2721 -0.7044 C.2 1 UNK1 0.2748 7 O 3.5660 0.5390 -1.1792 O.2 1 UNK1 -0.2628 8 S 3.8212 -1.9438 -0.5247 S.3 1 UNK1 -0.0628 9 C5 3.8136 -2.4470 -2.2667 C.3 1 UNK1 0.0276 10 C6 2.8403 -1.7037 -3.1462 C.ar 1 UNK1 -0.0369 11 C7 3.2994 -1.0131 -4.2755 C.ar 1 UNK1 -0.0543 12 C8 2.4115 -0.2832 -5.0693 C.ar 1 UNK1 -0.0197 13 C9 1.0540 -0.2266 -4.7518 C.ar 1 UNK1 0.1201 14 C10 0.5826 -0.9404 -3.6510 C.ar 1 UNK1 -0.0197 15 C11 1.4681 -1.6805 -2.8593 C.ar 1 UNK1 -0.0543 16 O1 0.2998 0.5479 -5.5903 O.3 1 UNK1 -0.4951 17 C12 -1.0379 0.8065 -5.1827 C.3 1 UNK1 0.0788 18 H 6.0614 3.2910 -1.3820 H 1 UNK1 0.0245 19 H1 4.5399 2.4330 -1.3378 H 1 UNK1 0.0245 20 H2 5.8114 1.9021 -2.4122 H 1 UNK1 0.0245 21 H3 5.9307 1.8925 0.5753 H 1 UNK1 0.0462 22 H4 7.1766 1.3042 -0.6115 H 1 UNK1 0.0462 23 H5 7.4276 -0.5635 0.6076 H 1 UNK1 0.0462 24 H6 6.2241 -1.8364 0.3790 H 1 UNK1 0.0462 25 H7 6.0713 0.3648 2.4107 H 1 UNK1 0.0245 26 H8 6.4714 -1.3041 2.7393 H 1 UNK1 0.0245 27 H9 4.8752 -0.8851 2.1653 H 1 UNK1 0.0245 28 H10 3.5697 -3.4880 -2.3093 H 1 UNK1 0.0430 29 H11 4.7884 -2.2201 -2.6452 H 1 UNK1 0.0430 30 H12 4.3009 -1.0439 -4.5227 H 1 UNK1 0.0622 31 H13 2.7632 0.2194 -5.8992 H 1 UNK1 0.0654 32 H14 -0.4229 -0.9230 -3.4191 H 1 UNK1 0.0654 33 H15 1.1066 -2.2158 -2.0544 H 1 UNK1 0.0622 34 H16 -1.5221 1.4180 -5.9152 H 1 UNK1 0.0660 35 H17 -1.0319 1.3149 -4.2412 H 1 UNK1 0.0660 36 H18 -1.5662 -0.1188 -5.0850 H 1 UNK1 0.0660 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 2 3 1 9 3 6 am 10 6 8 1 11 8 9 1 12 9 10 1 13 13 16 1 14 16 17 1 15 6 7 2 16 3 4 1 17 4 5 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 5 27 1 28 9 28 1 29 9 29 1 30 11 30 1 31 12 31 1 32 14 32 1 33 15 33 1 34 17 34 1 35 17 35 1 36 17 36 1 @MOLECULE FDBD02705 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4620 1.9990 0.6229 C.3 1 UNK1 -0.0557 2 C1 2.9348 1.7275 0.3688 C.3 1 UNK1 -0.0004 3 S 3.6927 3.1651 -0.4369 S.3 1 UNK1 -0.0678 4 C2 5.3779 2.6514 -0.4482 C.2 1 UNK1 0.2745 5 O 5.6915 1.5676 0.0303 O.2 1 UNK1 -0.2628 6 N 6.2980 3.5406 -1.0107 N.am 1 UNK1 -0.2925 7 C3 7.7122 3.2100 -0.8908 C.3 1 UNK1 0.0154 8 C4 8.4139 4.0186 0.2022 C.3 1 UNK1 -0.0371 9 C5 8.6262 5.4796 -0.1918 C.3 1 UNK1 -0.0516 10 C6 7.4336 6.4097 0.0324 C.3 1 UNK1 -0.0516 11 C7 6.0383 5.9026 -0.3381 C.3 1 UNK1 -0.0371 12 C8 5.9909 4.8948 -1.4824 C.3 1 UNK1 0.0154 13 H 1.0194 1.1486 1.0981 H 1 UNK1 0.0238 14 H1 0.9679 2.1850 -0.3078 H 1 UNK1 0.0238 15 H2 1.3613 2.8547 1.2574 H 1 UNK1 0.0238 16 H3 3.0342 0.8713 -0.2651 H 1 UNK1 0.0378 17 H4 3.4268 1.5441 1.3011 H 1 UNK1 0.0378 18 H5 8.1915 3.4099 -1.8263 H 1 UNK1 0.0465 19 H6 7.7823 2.1759 -0.6250 H 1 UNK1 0.0465 20 H7 7.8164 3.9863 1.0893 H 1 UNK1 0.0280 21 H8 9.3781 3.5822 0.3595 H 1 UNK1 0.0280 22 H9 9.4488 5.8572 0.3789 H 1 UNK1 0.0266 23 H10 8.7954 5.4738 -1.2483 H 1 UNK1 0.0266 24 H11 7.4151 6.6557 1.0736 H 1 UNK1 0.0266 25 H12 7.6050 7.2252 -0.6388 H 1 UNK1 0.0266 26 H13 5.6149 5.4387 0.5281 H 1 UNK1 0.0280 27 H14 5.4936 6.7591 -0.6768 H 1 UNK1 0.0280 28 H15 5.0110 4.9007 -1.9121 H 1 UNK1 0.0465 29 H16 6.7241 5.1741 -2.2100 H 1 UNK1 0.0465 @BOND 1 6 12 1 2 6 7 1 3 11 12 1 4 10 11 1 5 9 10 1 6 8 9 1 7 7 8 1 8 1 2 1 9 2 3 1 10 3 4 1 11 4 6 am 12 4 5 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBD02706 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1374 -1.2526 -1.5075 C.3 1 UNK1 -0.0493 2 C1 1.9266 -0.4284 -0.2471 C.3 1 UNK1 0.0126 3 N 2.2847 -1.1368 0.9825 N.am 1 UNK1 -0.2931 4 C2 1.2413 -1.9479 1.6245 C.3 1 UNK1 0.0126 5 C3 1.2348 -3.3954 1.1536 C.3 1 UNK1 -0.0493 6 C4 3.6232 -1.0847 1.3773 C.2 1 UNK1 0.2748 7 O 4.4924 -0.5146 0.7263 O.2 1 UNK1 -0.2628 8 S 4.0302 -1.8432 2.9102 S.3 1 UNK1 -0.0628 9 C5 5.8382 -1.8641 2.7479 C.3 1 UNK1 0.0290 10 C6 6.5117 -2.4930 3.9459 C.ar 1 UNK1 -0.0188 11 C7 7.1295 -1.6587 4.8986 C.ar 1 UNK1 -0.0564 12 C8 7.7699 -2.1958 6.0183 C.ar 1 UNK1 -0.0614 13 C9 7.7953 -3.5721 6.2130 C.ar 1 UNK1 -0.0604 14 C10 7.1857 -4.4149 5.2847 C.ar 1 UNK1 -0.0431 15 C11 6.5525 -3.8817 4.1555 C.ar 1 UNK1 0.0449 16 Cl 5.8468 -4.9985 3.0403 Cl 1 UNK1 -0.0832 17 H 1.8565 -0.6744 -2.3629 H 1 UNK1 0.0245 18 H1 1.5355 -2.1360 -1.4608 H 1 UNK1 0.0245 19 H2 3.1686 -1.5273 -1.5857 H 1 UNK1 0.0245 20 H3 0.8939 -0.1541 -0.1910 H 1 UNK1 0.0462 21 H4 2.5705 0.4233 -0.3176 H 1 UNK1 0.0462 22 H5 0.2886 -1.5138 1.4036 H 1 UNK1 0.0462 23 H6 1.4447 -1.9554 2.6750 H 1 UNK1 0.0462 24 H7 1.0337 -3.4278 0.1032 H 1 UNK1 0.0245 25 H8 0.4767 -3.9379 1.6788 H 1 UNK1 0.0245 26 H9 2.1894 -3.8379 1.3478 H 1 UNK1 0.0245 27 H10 6.1867 -0.8576 2.6456 H 1 UNK1 0.0430 28 H11 6.0840 -2.4506 1.8874 H 1 UNK1 0.0430 29 H12 7.1087 -0.6353 4.7674 H 1 UNK1 0.0621 30 H13 8.2246 -1.5701 6.7016 H 1 UNK1 0.0618 31 H14 8.2641 -3.9688 7.0424 H 1 UNK1 0.0618 32 H15 7.2012 -5.4364 5.4305 H 1 UNK1 0.0632 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 2 3 1 9 3 6 am 10 6 8 1 11 8 9 1 12 9 10 1 13 15 16 1 14 6 7 2 15 3 4 1 16 4 5 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 9 27 1 28 9 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 @MOLECULE FDBD02707 34 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0621 4.5545 -1.8343 C.3 1 UNK1 -0.0652 2 C1 7.4988 3.5348 -2.8160 C.3 1 UNK1 -0.0545 3 C2 6.0541 3.1018 -2.5145 C.3 1 UNK1 -0.0374 4 C3 5.1320 4.2752 -2.1684 C.3 1 UNK1 0.0154 5 N 3.6694 4.1157 -2.2760 N.am 1 UNK1 -0.2928 6 C4 2.9479 5.3389 -2.6601 C.3 1 UNK1 0.0126 7 C5 2.0329 5.1313 -3.8588 C.3 1 UNK1 -0.0493 8 C6 2.8820 3.2026 -1.5522 C.2 1 UNK1 0.2745 9 O 1.6976 3.4031 -1.3151 O.2 1 UNK1 -0.2628 10 S 3.6247 1.7060 -1.0300 S.3 1 UNK1 -0.0675 11 C7 2.2427 0.8885 -0.1761 C.3 1 UNK1 0.0022 12 C8 2.3607 1.0931 1.3321 C.3 1 UNK1 -0.0464 13 C9 1.2427 0.3784 2.0779 C.3 1 UNK1 -0.0645 14 H 9.0652 4.8015 -2.1130 H 1 UNK1 0.0230 15 H1 8.0577 4.1401 -0.8478 H 1 UNK1 0.0230 16 H2 7.4590 5.4381 -1.8526 H 1 UNK1 0.0230 17 H3 8.1219 2.6653 -2.7913 H 1 UNK1 0.0263 18 H4 7.4846 4.0071 -3.7760 H 1 UNK1 0.0263 19 H5 6.0679 2.4244 -1.6863 H 1 UNK1 0.0280 20 H6 5.6676 2.6446 -3.4013 H 1 UNK1 0.0280 21 H7 5.4037 5.0836 -2.8146 H 1 UNK1 0.0465 22 H8 5.2896 4.4130 -1.1191 H 1 UNK1 0.0465 23 H9 3.6637 6.0961 -2.9033 H 1 UNK1 0.0462 24 H10 2.3341 5.6249 -1.8316 H 1 UNK1 0.0462 25 H11 2.6171 4.8434 -4.7078 H 1 UNK1 0.0245 26 H12 1.5153 6.0426 -4.0745 H 1 UNK1 0.0245 27 H13 1.3231 4.3620 -3.6367 H 1 UNK1 0.0245 28 H14 2.2628 -0.1590 -0.3934 H 1 UNK1 0.0381 29 H15 1.3215 1.3141 -0.5154 H 1 UNK1 0.0381 30 H16 2.3087 2.1401 1.5467 H 1 UNK1 0.0271 31 H17 3.2958 0.6856 1.6554 H 1 UNK1 0.0271 32 H18 0.2978 0.7729 1.7674 H 1 UNK1 0.0230 33 H19 1.3634 0.5284 3.1304 H 1 UNK1 0.0230 34 H20 1.2810 -0.6685 1.8601 H 1 UNK1 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 8 am 6 8 10 1 7 10 11 1 8 11 12 1 9 12 13 1 10 8 9 2 11 5 6 1 12 6 7 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 7 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 @MOLECULE FDBD02708 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1204 -1.1223 -0.8733 C.3 1 UNK1 -0.0639 2 C1 2.1791 0.3605 -1.2088 C.3 1 UNK1 -0.0400 3 C2 3.0586 1.1687 -0.2493 C.3 1 UNK1 0.0152 4 N 4.4701 0.7869 -0.3037 N.am 1 UNK1 -0.2926 5 C3 4.9652 -0.0774 0.7750 C.3 1 UNK1 0.0152 6 C4 5.4988 0.7359 1.9548 C.3 1 UNK1 -0.0400 7 C5 6.0025 -0.1702 3.0662 C.3 1 UNK1 -0.0639 8 C6 5.2420 1.3309 -1.3302 C.2 1 UNK1 0.2748 9 O 4.7885 2.1010 -2.1698 O.2 1 UNK1 -0.2628 10 S 6.9325 0.8527 -1.3896 S.3 1 UNK1 -0.0628 11 C7 7.4921 1.9452 -2.7237 C.3 1 UNK1 0.0276 12 C8 8.9308 1.6816 -3.0975 C.ar 1 UNK1 -0.0371 13 C9 9.9791 2.2979 -2.3983 C.ar 1 UNK1 -0.0578 14 C10 11.3071 2.0588 -2.7578 C.ar 1 UNK1 -0.0615 15 C11 11.6014 1.1988 -3.8144 C.ar 1 UNK1 -0.0617 16 C12 10.5692 0.5701 -4.5078 C.ar 1 UNK1 -0.0615 17 C13 9.2411 0.8063 -4.1492 C.ar 1 UNK1 -0.0578 18 H 1.4922 -1.6233 -1.5799 H 1 UNK1 0.0230 19 H1 1.7217 -1.2497 0.1115 H 1 UNK1 0.0230 20 H2 3.1059 -1.5368 -0.9155 H 1 UNK1 0.0230 21 H3 1.1855 0.7558 -1.1721 H 1 UNK1 0.0278 22 H4 2.6137 0.4463 -2.1828 H 1 UNK1 0.0278 23 H5 2.7030 1.0165 0.7483 H 1 UNK1 0.0465 24 H6 2.9943 2.1948 -0.5458 H 1 UNK1 0.0465 25 H7 5.7538 -0.6912 0.3926 H 1 UNK1 0.0465 26 H8 4.1485 -0.6739 1.1245 H 1 UNK1 0.0465 27 H9 4.7125 1.3527 2.3372 H 1 UNK1 0.0278 28 H10 6.3158 1.3349 1.6105 H 1 UNK1 0.0278 29 H11 5.1974 -0.7778 3.4235 H 1 UNK1 0.0230 30 H12 6.3820 0.4270 3.8688 H 1 UNK1 0.0230 31 H13 6.7827 -0.7977 2.6888 H 1 UNK1 0.0230 32 H14 7.3985 2.9613 -2.4016 H 1 UNK1 0.0430 33 H15 6.8849 1.7572 -3.5844 H 1 UNK1 0.0430 34 H16 9.7674 2.9326 -1.6126 H 1 UNK1 0.0621 35 H17 12.0719 2.5196 -2.2403 H 1 UNK1 0.0618 36 H18 12.5831 1.0278 -4.0830 H 1 UNK1 0.0618 37 H19 10.7868 -0.0706 -5.2870 H 1 UNK1 0.0618 38 H20 8.4808 0.3330 -4.6621 H 1 UNK1 0.0621 @BOND 1 12 13 ar 2 13 14 ar 3 12 17 ar 4 16 17 ar 5 15 16 ar 6 14 15 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 am 11 8 10 1 12 10 11 1 13 11 12 1 14 8 9 2 15 4 5 1 16 5 6 1 17 6 7 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 7 31 1 32 11 32 1 33 11 33 1 34 13 34 1 35 14 35 1 36 15 36 1 37 16 37 1 38 17 38 1 @MOLECULE FDBD02709 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7488 2.2319 1.8058 C.3 1 UNK1 -0.0560 2 C1 2.2367 2.2751 1.4875 C.3 1 UNK1 -0.0126 3 C2 1.5182 1.4620 2.5858 C.3 1 UNK1 -0.0560 4 C3 1.7928 3.7512 1.5763 C.3 1 UNK1 -0.0560 5 C4 1.8775 1.7125 0.1005 C.ar 1 UNK1 -0.0385 6 C5 0.5323 1.6554 -0.3172 C.ar 1 UNK1 -0.0578 7 C6 0.1723 1.1411 -1.5703 C.ar 1 UNK1 -0.0580 8 C7 1.1471 0.6780 -2.4469 C.ar 1 UNK1 -0.0192 9 C8 2.4769 0.7608 -2.0612 C.ar 1 UNK1 0.1309 10 C9 2.8471 1.2460 -0.8012 C.ar 1 UNK1 -0.0156 11 O 3.5491 0.3291 -2.8946 O.3 1 UNK1 -0.4350 12 C10 3.6194 0.2983 -4.2988 C.2 1 UNK1 0.2413 13 S 4.5711 -0.9507 -4.8815 S.2 1 UNK1 0.0068 14 N 2.9266 1.2441 -5.0504 N.am 1 UNK1 -0.2527 15 C11 2.4820 0.9613 -6.4178 C.3 1 UNK1 0.0103 16 C12 2.7113 2.5899 -4.6243 C.ar 1 UNK1 0.1316 17 C13 3.5600 3.2027 -3.7034 C.ar 1 UNK1 -0.0210 18 C14 3.2884 4.5007 -3.2779 C.ar 1 UNK1 -0.0535 19 C15 2.1821 5.1607 -3.7908 C.ar 1 UNK1 0.0001 20 C16 1.4173 4.5066 -4.7383 C.ar 1 UNK1 0.2161 21 N1 1.6727 3.2570 -5.1802 N.ar 1 UNK1 -0.1976 22 O1 0.3249 5.2001 -5.2204 O.3 1 UNK1 -0.4796 23 C17 -0.3347 4.5308 -6.2897 C.3 1 UNK1 0.0804 24 H 4.2853 2.7865 1.0645 H 1 UNK1 0.0238 25 H1 4.0848 1.2160 1.8038 H 1 UNK1 0.0238 26 H2 3.9229 2.6633 2.7694 H 1 UNK1 0.0238 27 H3 1.8228 0.4379 2.5282 H 1 UNK1 0.0238 28 H4 0.4598 1.5279 2.4435 H 1 UNK1 0.0238 29 H5 1.7741 1.8567 3.5468 H 1 UNK1 0.0238 30 H6 2.2883 4.3190 0.8167 H 1 UNK1 0.0238 31 H7 2.0484 4.1432 2.5385 H 1 UNK1 0.0238 32 H8 0.7340 3.8144 1.4352 H 1 UNK1 0.0238 33 H9 -0.2060 2.0010 0.3157 H 1 UNK1 0.0620 34 H10 -0.8221 1.1059 -1.8439 H 1 UNK1 0.0619 35 H11 0.8872 0.2817 -3.3636 H 1 UNK1 0.0654 36 H12 3.8434 1.2609 -0.5324 H 1 UNK1 0.0657 37 H13 2.6804 -0.0636 -6.6526 H 1 UNK1 0.0433 38 H14 3.0095 1.5925 -7.1021 H 1 UNK1 0.0433 39 H15 1.4315 1.1485 -6.4972 H 1 UNK1 0.0433 40 H16 4.3835 2.6981 -3.3397 H 1 UNK1 0.0652 41 H17 3.9021 4.9649 -2.5903 H 1 UNK1 0.0620 42 H18 1.9370 6.1120 -3.4745 H 1 UNK1 0.0671 43 H19 -1.1682 5.1165 -6.6170 H 1 UNK1 0.0660 44 H20 -0.6802 3.5755 -5.9535 H 1 UNK1 0.0660 45 H21 0.3485 4.3972 -7.1023 H 1 UNK1 0.0660 @BOND 1 6 7 ar 2 7 8 ar 3 5 6 ar 4 5 10 ar 5 9 10 ar 6 8 9 ar 7 16 21 ar 8 16 17 ar 9 20 21 ar 10 19 20 ar 11 18 19 ar 12 17 18 ar 13 1 2 1 14 2 5 1 15 9 11 1 16 11 12 1 17 12 14 1 18 14 16 1 19 20 22 1 20 22 23 1 21 14 15 1 22 12 13 2 23 2 4 1 24 2 3 1 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 4 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 10 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD02710 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9692 -1.9045 -0.4592 C.3 1 UNK1 -0.0493 2 C1 -0.4839 -0.5472 -0.9429 C.3 1 UNK1 0.0102 3 N 0.4733 -0.5459 -2.0716 N.am 1 UNK1 -0.3195 4 C2 0.2258 -1.5261 -3.1474 C.3 1 UNK1 0.0102 5 C3 -0.8930 -1.0717 -4.0756 C.3 1 UNK1 -0.0493 6 C4 1.3462 0.5442 -2.3067 C.2 1 UNK1 0.1095 7 S 2.5588 0.6003 -3.4742 S.2 1 UNK1 -0.0279 8 S1 1.1330 1.9760 -1.2875 S.3 1 UNK1 -0.0971 9 C5 -0.3366 2.6664 -2.1078 C.3 1 UNK1 0.0351 10 C6 -1.1971 3.4283 -1.1376 C.2 1 UNK1 0.0216 11 C7 -1.4574 4.7402 -1.2248 C.2 1 UNK1 -0.0835 12 Cl -1.9830 2.5194 0.1146 Cl 1 UNK1 -0.0880 13 H -1.6514 -1.7703 0.3541 H 1 UNK1 0.0245 14 H1 -0.1331 -2.4861 -0.1311 H 1 UNK1 0.0245 15 H2 -1.4646 -2.4124 -1.2602 H 1 UNK1 0.0245 16 H3 -0.0111 -0.0588 -0.1166 H 1 UNK1 0.0461 17 H4 -1.3571 -0.0531 -1.3148 H 1 UNK1 0.0461 18 H5 -0.0472 -2.4625 -2.7075 H 1 UNK1 0.0461 19 H6 1.1213 -1.6210 -3.7252 H 1 UNK1 0.0461 20 H7 -1.8002 -0.9700 -3.5175 H 1 UNK1 0.0245 21 H8 -1.0303 -1.7968 -4.8504 H 1 UNK1 0.0245 22 H9 -0.6345 -0.1291 -4.5110 H 1 UNK1 0.0245 23 H10 -0.9095 1.8662 -2.5278 H 1 UNK1 0.0437 24 H11 -0.0111 3.3408 -2.8720 H 1 UNK1 0.0437 25 H12 -1.0058 5.3082 -1.9586 H 1 UNK1 0.0546 26 H13 -2.1094 5.1823 -0.5582 H 1 UNK1 0.0546 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 6 8 1 5 8 9 1 6 9 10 1 7 10 12 1 8 10 11 2 9 6 7 2 10 3 4 1 11 4 5 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 5 22 1 22 9 23 1 23 9 24 1 24 11 25 1 25 11 26 1 @MOLECULE FDBD02711 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7195 0.5076 1.5712 C.3 1 UNK1 -0.0493 2 C1 1.9953 -0.2430 0.4636 C.3 1 UNK1 0.0126 3 N 2.5174 -1.5963 0.2893 N.am 1 UNK1 -0.2931 4 C2 1.8905 -2.6512 1.0936 C.3 1 UNK1 0.0126 5 C3 0.7234 -3.2988 0.3652 C.3 1 UNK1 -0.0493 6 C4 3.5954 -1.7663 -0.5755 C.2 1 UNK1 0.2748 7 O 4.1408 -0.8440 -1.1735 O.2 1 UNK1 -0.2628 8 S 4.1906 -3.4042 -0.7970 S.3 1 UNK1 -0.0628 9 C5 5.8951 -3.1280 -0.2384 C.3 1 UNK1 0.0276 10 C6 5.9687 -2.7889 1.2322 C.ar 1 UNK1 -0.0370 11 C7 5.8911 -3.7960 2.2062 C.ar 1 UNK1 -0.0564 12 C8 5.8955 -3.4688 3.5644 C.ar 1 UNK1 -0.0431 13 C9 5.9725 -2.1338 3.9557 C.ar 1 UNK1 0.0410 14 C10 6.0568 -1.1233 3.0018 C.ar 1 UNK1 -0.0431 15 C11 6.0594 -1.4505 1.6448 C.ar 1 UNK1 -0.0564 16 Cl 5.9517 -1.7297 5.6278 Cl 1 UNK1 -0.0835 17 H 2.3071 1.4905 1.6647 H 1 UNK1 0.0245 18 H1 3.7601 0.5787 1.3326 H 1 UNK1 0.0245 19 H2 2.6006 -0.0184 2.4953 H 1 UNK1 0.0245 20 H3 2.1150 0.2945 -0.4538 H 1 UNK1 0.0462 21 H4 0.9631 -0.3188 0.7351 H 1 UNK1 0.0462 22 H5 1.5342 -2.2241 2.0077 H 1 UNK1 0.0462 23 H6 2.6249 -3.4062 1.2822 H 1 UNK1 0.0462 24 H7 -0.0257 -2.5614 0.1652 H 1 UNK1 0.0245 25 H8 0.3076 -4.0732 0.9754 H 1 UNK1 0.0245 26 H9 1.0670 -3.7175 -0.5576 H 1 UNK1 0.0245 27 H10 6.3143 -2.3190 -0.7995 H 1 UNK1 0.0430 28 H11 6.4413 -4.0350 -0.3929 H 1 UNK1 0.0430 29 H12 5.8304 -4.7849 1.9174 H 1 UNK1 0.0621 30 H13 5.8418 -4.2141 4.2762 H 1 UNK1 0.0632 31 H14 6.1171 -0.1362 3.2968 H 1 UNK1 0.0632 32 H15 6.1287 -0.7013 0.9384 H 1 UNK1 0.0621 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 2 3 1 9 3 6 am 10 6 8 1 11 8 9 1 12 9 10 1 13 13 16 1 14 6 7 2 15 3 4 1 16 4 5 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 9 27 1 28 9 28 1 29 11 29 1 30 12 30 1 31 14 31 1 32 15 32 1 @MOLECULE FDBD02712 44 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4345 2.1654 -0.1696 C.3 1 UNK1 -0.0636 2 C1 2.1443 0.7031 0.1415 C.3 1 UNK1 -0.0374 3 C2 2.9017 0.1941 1.3853 C.3 1 UNK1 0.0240 4 C3 2.3152 -1.1344 1.8754 C.3 1 UNK1 -0.0464 5 N 4.3778 0.1249 1.1868 N.am 1 UNK1 -0.2870 6 C4 4.8879 -0.8242 0.1499 C.3 1 UNK1 0.0240 7 C5 5.4375 -0.1115 -1.0940 C.3 1 UNK1 -0.0464 8 C6 5.8671 -1.9146 0.6395 C.3 1 UNK1 -0.0374 9 C7 5.3355 -2.7586 1.7865 C.3 1 UNK1 -0.0636 10 C8 5.1276 1.0682 1.9114 C.2 1 UNK1 0.2752 11 O 4.6158 1.8902 2.6664 O.2 1 UNK1 -0.2627 12 S 6.8701 1.0591 1.7379 S.3 1 UNK1 -0.0628 13 C9 7.2590 2.6726 2.4674 C.3 1 UNK1 0.0276 14 C10 8.7495 2.9149 2.4913 C.ar 1 UNK1 -0.0371 15 C11 9.5126 2.5262 3.6027 C.ar 1 UNK1 -0.0578 16 C12 10.8930 2.7324 3.6227 C.ar 1 UNK1 -0.0615 17 C13 11.5260 3.3232 2.5311 C.ar 1 UNK1 -0.0617 18 C14 10.7806 3.7059 1.4173 C.ar 1 UNK1 -0.0615 19 C15 9.3994 3.5011 1.3952 C.ar 1 UNK1 -0.0578 20 H 1.8842 2.4613 -1.0382 H 1 UNK1 0.0230 21 H1 3.4816 2.2905 -0.3510 H 1 UNK1 0.0230 22 H2 2.1417 2.7719 0.6619 H 1 UNK1 0.0230 23 H3 2.4337 0.1105 -0.7011 H 1 UNK1 0.0280 24 H4 1.0973 0.6191 0.3455 H 1 UNK1 0.0280 25 H5 2.7567 0.9207 2.1573 H 1 UNK1 0.0498 26 H6 2.4464 -1.8820 1.1212 H 1 UNK1 0.0248 27 H7 1.2717 -1.0107 2.0773 H 1 UNK1 0.0248 28 H8 2.8180 -1.4379 2.7698 H 1 UNK1 0.0248 29 H9 4.0023 -1.3594 -0.1225 H 1 UNK1 0.0498 30 H10 6.3242 0.4277 -0.8335 H 1 UNK1 0.0248 31 H11 4.7026 0.5701 -1.4684 H 1 UNK1 0.0248 32 H12 5.6687 -0.8357 -1.8470 H 1 UNK1 0.0248 33 H13 6.7675 -1.4361 0.9640 H 1 UNK1 0.0280 34 H14 6.0249 -2.5790 -0.1842 H 1 UNK1 0.0280 35 H15 5.1614 -2.1343 2.6379 H 1 UNK1 0.0230 36 H16 6.0528 -3.5119 2.0373 H 1 UNK1 0.0230 37 H17 4.4181 -3.2238 1.4917 H 1 UNK1 0.0230 38 H18 6.8842 2.7024 3.4692 H 1 UNK1 0.0430 39 H19 6.8010 3.4339 1.8711 H 1 UNK1 0.0430 40 H20 9.0495 2.0842 4.4121 H 1 UNK1 0.0621 41 H21 11.4451 2.4471 4.4466 H 1 UNK1 0.0618 42 H22 12.5463 3.4774 2.5473 H 1 UNK1 0.0618 43 H23 11.2500 4.1412 0.6079 H 1 UNK1 0.0618 44 H24 8.8529 3.7831 0.5664 H 1 UNK1 0.0621 @BOND 1 14 15 ar 2 15 16 ar 3 14 19 ar 4 18 19 ar 5 17 18 ar 6 16 17 ar 7 1 2 1 8 2 3 1 9 3 5 1 10 5 10 am 11 10 12 1 12 12 13 1 13 13 14 1 14 10 11 2 15 5 6 1 16 6 8 1 17 8 9 1 18 6 7 1 19 3 4 1 20 1 20 1 21 1 21 1 22 1 22 1 23 2 23 1 24 2 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 4 28 1 29 6 29 1 30 7 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 9 37 1 38 13 38 1 39 13 39 1 40 15 40 1 41 16 41 1 42 17 42 1 43 18 43 1 44 19 44 1 @MOLECULE FDBD02713 32 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4436 0.6603 -0.6997 C.3 1 UNK1 -0.0466 2 C1 2.4666 -0.0972 0.1527 C.3 1 UNK1 0.0214 3 C2 2.0231 -0.1983 1.6134 C.3 1 UNK1 -0.0466 4 N 2.8089 -1.4265 -0.4096 N.am 1 UNK1 -0.2875 5 C3 1.6891 -2.3880 -0.6082 C.3 1 UNK1 0.0214 6 C4 1.4025 -2.7126 -2.0749 C.3 1 UNK1 -0.0466 7 C5 1.7836 -3.6377 0.2721 C.3 1 UNK1 -0.0466 8 C6 4.1761 -1.6761 -0.5909 C.2 1 UNK1 0.2752 9 O 5.0555 -0.9012 -0.2292 O.2 1 UNK1 -0.2627 10 S 4.6481 -3.1542 -1.4033 S.3 1 UNK1 -0.0618 11 C7 6.3174 -3.3358 -0.7125 C.3 1 UNK1 0.0404 12 C8 6.9191 -4.6363 -1.1776 C.2 1 UNK1 0.0583 13 C9 6.8696 -5.8030 -0.5083 C.2 1 UNK1 0.1215 14 Cl 7.6082 -7.2614 -1.0928 Cl 1 UNK1 -0.0693 15 Cl1 6.0301 -5.9616 1.0030 Cl 1 UNK1 -0.0693 16 Cl2 7.7705 -4.4955 -2.6987 Cl 1 UNK1 -0.0849 17 H 1.7888 0.7096 -1.7113 H 1 UNK1 0.0247 18 H1 1.3232 1.6516 -0.3153 H 1 UNK1 0.0247 19 H2 0.5043 0.1489 -0.6679 H 1 UNK1 0.0247 20 H3 3.3662 0.4817 0.1288 H 1 UNK1 0.0495 21 H4 1.1226 -0.7731 1.6738 H 1 UNK1 0.0247 22 H5 1.8464 0.7832 2.0012 H 1 UNK1 0.0247 23 H6 2.7901 -0.6757 2.1868 H 1 UNK1 0.0247 24 H7 0.8252 -1.8601 -0.2620 H 1 UNK1 0.0495 25 H8 2.2318 -3.2457 -2.4908 H 1 UNK1 0.0247 26 H9 1.2539 -1.8033 -2.6190 H 1 UNK1 0.0247 27 H10 0.5213 -3.3159 -2.1411 H 1 UNK1 0.0247 28 H11 2.6335 -4.2176 -0.0218 H 1 UNK1 0.0247 29 H12 0.8954 -4.2231 0.1570 H 1 UNK1 0.0247 30 H13 1.8880 -3.3456 1.2961 H 1 UNK1 0.0247 31 H14 6.2629 -3.3309 0.3561 H 1 UNK1 0.0439 32 H15 6.9291 -2.5230 -1.0441 H 1 UNK1 0.0439 @BOND 1 1 2 1 2 2 4 1 3 4 8 am 4 8 10 1 5 10 11 1 6 11 12 1 7 12 16 1 8 12 13 2 9 13 15 1 10 13 14 1 11 8 9 2 12 4 5 1 13 5 7 1 14 5 6 1 15 2 3 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 7 30 1 30 11 31 1 31 11 32 1 @MOLECULE FDBD02714 34 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6784 4.2612 -0.3047 C.3 1 UNK1 -0.0639 2 C1 3.7558 3.1041 -0.6369 C.3 1 UNK1 -0.0400 3 C2 4.4483 1.9505 -1.3677 C.3 1 UNK1 0.0152 4 N 5.5423 1.2308 -0.6897 N.am 1 UNK1 -0.2926 5 C3 6.7649 1.0509 -1.4883 C.3 1 UNK1 0.0152 6 C4 7.5984 2.3259 -1.6335 C.3 1 UNK1 -0.0400 7 C5 8.2503 2.7522 -0.3270 C.3 1 UNK1 -0.0639 8 C6 5.4216 0.3937 0.4275 C.2 1 UNK1 0.2745 9 O 6.2896 -0.3989 0.7771 O.2 1 UNK1 -0.2628 10 S 3.9890 0.5210 1.4304 S.3 1 UNK1 -0.0675 11 C7 2.8465 -0.5307 0.5016 C.3 1 UNK1 0.0022 12 C8 1.5175 -0.6387 1.2479 C.3 1 UNK1 -0.0464 13 C9 0.3913 -1.0353 0.3036 C.3 1 UNK1 -0.0645 14 H 4.1253 5.0242 0.2022 H 1 UNK1 0.0230 15 H1 5.0902 4.6598 -1.2083 H 1 UNK1 0.0230 16 H2 5.4705 3.9159 0.3263 H 1 UNK1 0.0230 17 H3 2.9654 3.4707 -1.2581 H 1 UNK1 0.0278 18 H4 3.3989 2.7137 0.2932 H 1 UNK1 0.0278 19 H5 4.8506 2.3502 -2.2751 H 1 UNK1 0.0465 20 H6 3.6800 1.2129 -1.4705 H 1 UNK1 0.0465 21 H7 6.4840 0.7179 -2.4656 H 1 UNK1 0.0465 22 H8 7.3728 0.3371 -0.9726 H 1 UNK1 0.0465 23 H9 6.9603 3.1155 -1.9714 H 1 UNK1 0.0278 24 H10 8.3810 2.1227 -2.3343 H 1 UNK1 0.0278 25 H11 7.4920 2.9635 0.3977 H 1 UNK1 0.0230 26 H12 8.8400 3.6296 -0.4923 H 1 UNK1 0.0230 27 H13 8.8775 1.9634 0.0327 H 1 UNK1 0.0230 28 H14 3.2720 -1.5062 0.3913 H 1 UNK1 0.0381 29 H15 2.6755 -0.1001 -0.4629 H 1 UNK1 0.0381 30 H16 1.2865 0.3081 1.6896 H 1 UNK1 0.0271 31 H17 1.6107 -1.3919 2.0021 H 1 UNK1 0.0271 32 H18 0.2853 -0.2909 -0.4576 H 1 UNK1 0.0230 33 H19 -0.5232 -1.1161 0.8532 H 1 UNK1 0.0230 34 H20 0.6202 -1.9777 -0.1485 H 1 UNK1 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 8 am 5 8 10 1 6 10 11 1 7 11 12 1 8 12 13 1 9 8 9 2 10 4 5 1 11 5 6 1 12 6 7 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 7 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 @MOLECULE FDBD02715 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3386 1.6071 -0.3585 C.3 1 UNK1 0.0800 2 O 0.9543 1.9592 0.1722 O.3 1 UNK1 -0.4827 3 C1 2.1195 1.8393 -0.5262 C.2 1 UNK1 0.2112 4 S 2.1628 1.4909 -2.1614 S.2 1 UNK1 -0.0033 5 S1 3.5939 2.1746 0.3848 S.3 1 UNK1 -0.0033 6 S2 3.4011 0.9104 2.0021 S.3 1 UNK1 -0.0033 7 C2 2.3809 1.8374 3.0924 C.2 1 UNK1 0.2112 8 S3 0.8826 1.2702 3.5877 S.2 1 UNK1 -0.0033 9 O1 2.7247 3.0272 3.6519 O.3 1 UNK1 -0.4827 10 C3 4.0595 3.5569 3.6223 C.3 1 UNK1 0.0800 11 H -1.0899 1.7917 0.3807 H 1 UNK1 0.0660 12 H1 -0.3454 0.5702 -0.6227 H 1 UNK1 0.0660 13 H2 -0.5404 2.1979 -1.2275 H 1 UNK1 0.0660 14 H3 4.0799 4.5009 4.1257 H 1 UNK1 0.0660 15 H4 4.3689 3.6877 2.6064 H 1 UNK1 0.0660 16 H5 4.7241 2.8767 4.1127 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 5 6 1 5 6 7 1 6 7 9 1 7 9 10 1 8 7 8 2 9 3 4 2 10 1 11 1 11 1 12 1 12 1 13 1 13 10 14 1 14 10 15 1 15 10 16 1 @MOLECULE FDBD02716 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5204 3.4766 -1.4150 C.3 1 UNK1 -0.0306 2 C1 3.2517 3.1536 -0.1282 C.3 1 UNK1 0.0880 3 O 3.8092 1.8318 -0.2492 O.3 1 UNK1 -0.4796 4 C2 4.5659 1.2939 0.7487 C.2 1 UNK1 0.2115 5 S 4.9973 -0.3029 0.5020 S.2 1 UNK1 -0.0033 6 S1 4.9825 2.2046 2.2000 S.3 1 UNK1 -0.0033 7 S2 7.0262 2.4278 2.0052 S.3 1 UNK1 -0.0033 8 C3 7.1248 3.6958 0.7970 C.2 1 UNK1 0.2115 9 S3 7.5582 3.3708 -0.7855 S.2 1 UNK1 -0.0033 10 O1 6.8673 5.0093 1.0343 O.3 1 UNK1 -0.4796 11 C4 6.5867 5.5570 2.3383 C.3 1 UNK1 0.0880 12 C5 5.3063 6.3639 2.2364 C.3 1 UNK1 -0.0306 13 H 2.0967 4.4568 -1.3480 H 1 UNK1 0.0262 14 H1 1.7406 2.7609 -1.5714 H 1 UNK1 0.0262 15 H2 3.2074 3.4402 -2.2345 H 1 UNK1 0.0262 16 H3 2.5685 3.1850 0.6947 H 1 UNK1 0.0694 17 H4 4.0285 3.8686 0.0458 H 1 UNK1 0.0694 18 H5 7.3920 6.1897 2.6484 H 1 UNK1 0.0694 19 H6 6.4779 4.7725 3.0577 H 1 UNK1 0.0694 20 H7 5.4322 7.1429 1.5138 H 1 UNK1 0.0262 21 H8 5.0793 6.7945 3.1892 H 1 UNK1 0.0262 22 H9 4.5042 5.7234 1.9343 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 1 5 6 7 1 6 7 8 1 7 8 10 1 8 10 11 1 9 11 12 1 10 8 9 2 11 4 5 2 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 11 18 1 18 11 19 1 19 12 20 1 20 12 21 1 21 12 22 1 @MOLECULE FDBD02717 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8844 -0.6528 0.4627 C.3 1 UNK1 -0.0280 2 C1 1.8065 -0.7795 -0.7445 C.3 1 UNK1 0.0958 3 C2 2.4114 -2.1766 -0.8109 C.3 1 UNK1 -0.0280 4 O 1.0281 -0.6030 -1.9573 O.3 1 UNK1 -0.4773 5 C3 0.7791 0.5885 -2.5675 C.2 1 UNK1 0.1977 6 S 1.4089 2.0429 -2.0476 S.2 1 UNK1 -0.0044 7 S1 -0.2628 0.4832 -3.9752 S.3 1 UNK1 -0.0980 8 H 0.4696 0.3331 0.4928 H 1 UNK1 0.0265 9 H1 1.4421 -0.8326 1.3580 H 1 UNK1 0.0265 10 H2 0.0942 -1.3700 0.3847 H 1 UNK1 0.0265 11 H3 2.5768 -0.0423 -0.6545 H 1 UNK1 0.0727 12 H4 1.6284 -2.9004 -0.9006 H 1 UNK1 0.0265 13 H5 2.9713 -2.3656 0.0811 H 1 UNK1 0.0265 14 H6 3.0592 -2.2448 -1.6598 H 1 UNK1 0.0265 15 H7 -0.6298 -0.8115 -4.1717 H 1 UNK1 0.1106 @BOND 1 1 2 1 2 2 4 1 3 4 5 1 4 5 7 1 5 5 6 2 6 2 3 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 7 15 1 @MOLECULE FDBD02718 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9780 1.3241 -0.1228 C.3 1 UNK1 -0.0397 2 C1 0.4844 -0.0987 -0.0670 C.ar 1 UNK1 -0.0487 3 C2 0.0204 -0.7144 -1.2153 C.ar 1 UNK1 -0.0587 4 C3 -0.4332 -2.0196 -1.1685 C.ar 1 UNK1 -0.0598 5 C4 -0.4244 -2.7130 0.0262 C.ar 1 UNK1 -0.0405 6 C5 0.0413 -2.0979 1.1808 C.ar 1 UNK1 0.0328 7 C6 0.5013 -0.7882 1.1292 C.ar 1 UNK1 -0.0376 8 N 0.0516 -2.7973 2.3922 N.am 1 UNK1 -0.2967 9 C7 -0.9943 -3.5778 2.7287 C.2 1 UNK1 0.1366 10 S -2.3947 -3.6037 1.7442 S.2 1 UNK1 -0.0184 11 N1 -0.9379 -4.3380 3.8402 N.am 1 UNK1 -0.3186 12 C8 -2.0748 -5.1864 4.2059 C.3 1 UNK1 0.0019 13 C9 0.2605 -4.3158 4.6827 C.3 1 UNK1 0.0019 14 H 2.0453 1.3300 -0.3438 H 1 UNK1 0.0278 15 H1 0.4422 1.8642 -0.9034 H 1 UNK1 0.0278 16 H2 0.8034 1.8071 0.8386 H 1 UNK1 0.0278 17 H3 0.0121 -0.1743 -2.1505 H 1 UNK1 0.0620 18 H4 -0.7953 -2.4974 -2.0668 H 1 UNK1 0.0618 19 H5 -0.7795 -3.7323 0.0623 H 1 UNK1 0.0636 20 H6 0.8641 -0.3070 2.0255 H 1 UNK1 0.0639 21 H7 0.8116 -2.7205 2.9901 H 1 UNK1 0.1538 22 H8 -1.9571 -6.1687 3.7484 H 1 UNK1 0.0428 23 H9 -2.1148 -5.2929 5.2900 H 1 UNK1 0.0428 24 H10 -2.9984 -4.7289 3.8515 H 1 UNK1 0.0428 25 H11 0.1580 -3.5384 5.4398 H 1 UNK1 0.0428 26 H12 0.3803 -5.2837 5.1695 H 1 UNK1 0.0428 27 H13 1.1347 -4.1089 4.0655 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 8 1 15 7 20 1 16 8 9 1 17 8 21 1 18 9 10 2 19 9 11 1 20 11 12 1 21 11 13 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBD02719 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8590 3.8617 2.2161 C.3 1 UNK1 -0.0560 2 C1 3.2819 3.3740 2.0080 C.3 1 UNK1 -0.0033 3 S 3.2745 1.6500 1.4261 S.3 1 UNK1 -0.0876 4 C2 4.9968 1.3447 1.3596 C.3 1 UNK1 0.2295 5 N 5.8358 2.3262 1.3090 N.pl3 1 UNK1 -0.1978 6 C3 7.1629 1.9593 1.2679 C.cat 1 UNK1 0.3768 7 N1 7.9564 2.9636 1.1926 N.2 1 UNK1 -0.1140 8 C4 9.4031 2.7893 1.1370 C.3 1 UNK1 0.1093 9 C5 9.9791 3.9560 0.3386 C.3 1 UNK1 -0.0281 10 C6 9.9581 2.7875 2.5576 C.3 1 UNK1 -0.0281 11 N2 7.4929 0.6295 1.3157 N.pl3 1 UNK1 -0.1504 12 C7 6.6321 -0.4285 1.3638 C.cat 1 UNK1 0.3768 13 N3 7.0896 -1.6291 1.3934 N.2 1 UNK1 -0.1140 14 C8 6.1726 -2.7669 1.4425 C.3 1 UNK1 0.1093 15 C9 5.8533 -3.2097 0.0185 C.3 1 UNK1 -0.0281 16 C10 6.8685 -3.8880 2.2096 C.3 1 UNK1 -0.0281 17 N4 5.3444 0.0250 1.3691 N.pl3 1 UNK1 -0.1978 18 H 1.8758 4.8755 2.5579 H 1 UNK1 0.0238 19 H1 1.3745 3.2473 2.9459 H 1 UNK1 0.0238 20 H2 1.3240 3.8060 1.2911 H 1 UNK1 0.0238 21 H3 3.8148 3.4325 2.9340 H 1 UNK1 0.0376 22 H4 3.7586 3.9890 1.2735 H 1 UNK1 0.0376 23 H5 5.9835 1.7523 1.2881 H 1 UNK1 0.1198 24 H6 5.5476 3.2675 1.3004 H 1 UNK1 0.2485 25 H7 9.6662 1.8639 0.6688 H 1 UNK1 0.0723 26 H8 9.7127 4.8780 0.8117 H 1 UNK1 0.0264 27 H9 9.5834 3.9378 -0.6554 H 1 UNK1 0.0264 28 H10 11.0449 3.8700 0.2998 H 1 UNK1 0.0264 29 H11 9.7036 3.7075 3.0411 H 1 UNK1 0.0264 30 H12 11.0226 2.6845 2.5245 H 1 UNK1 0.0264 31 H13 9.5374 1.9692 3.1038 H 1 UNK1 0.0264 32 H14 8.4537 0.4148 1.3153 H 1 UNK1 0.2568 33 H15 5.2560 -2.5081 1.9300 H 1 UNK1 0.0723 34 H16 6.7600 -3.4728 -0.4850 H 1 UNK1 0.0264 35 H17 5.3741 -2.4090 -0.5050 H 1 UNK1 0.0264 36 H18 5.2018 -4.0580 0.0464 H 1 UNK1 0.0264 37 H19 7.7839 -4.1421 1.7174 H 1 UNK1 0.0264 38 H20 6.2310 -4.7467 2.2426 H 1 UNK1 0.0264 39 H21 7.0784 -3.5611 3.2066 H 1 UNK1 0.0264 40 H22 4.6207 -0.6423 1.3805 H 1 UNK1 0.2485 @BOND 1 4 17 1 2 4 5 1 3 12 17 1 4 11 12 1 5 6 11 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 1 10 12 13 2 11 13 14 1 12 14 16 1 13 14 15 1 14 6 7 2 15 7 8 1 16 8 10 1 17 8 9 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 5 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 16 39 1 40 17 40 1 @MOLECULE FDBD02720 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1556 -1.2307 -1.4754 C.3 1 UNK1 -0.0281 2 C1 3.0947 0.0642 -0.6726 C.3 1 UNK1 0.1093 3 C2 1.7135 0.7042 -0.7986 C.3 1 UNK1 -0.0281 4 N 3.3091 -0.2261 0.7398 N.2 1 UNK1 -0.1140 5 C3 4.4852 -0.2716 1.2475 C.cat 1 UNK1 0.3768 6 N1 5.6878 -0.1024 0.6122 N.pl3 1 UNK1 -0.1504 7 C4 6.9281 -0.1303 1.1847 C.cat 1 UNK1 0.3768 8 N2 7.9816 0.0375 0.4679 N.2 1 UNK1 -0.1140 9 C5 9.3048 -0.0047 1.0934 C.3 1 UNK1 0.1093 10 C6 10.3033 -0.4702 0.0371 C.3 1 UNK1 -0.0281 11 C7 9.6710 1.3872 1.5986 C.3 1 UNK1 -0.0281 12 N3 6.8100 -0.3462 2.5285 N.pl3 1 UNK1 -0.1976 13 C8 5.6226 -0.5234 3.1765 C.3 1 UNK1 0.2344 14 N4 4.4646 -0.5169 2.6038 N.pl3 1 UNK1 -0.1976 15 S 5.7437 -0.8098 4.8879 S.3 1 UNK1 -0.0176 16 C9 4.2171 0.0046 5.3785 C.3 1 UNK1 0.2908 17 F 4.0650 -0.1113 6.7259 F 1 UNK1 -0.1967 18 F1 4.3048 1.3373 5.1285 F 1 UNK1 -0.1967 19 H 4.1281 -1.6660 -1.3769 H 1 UNK1 0.0264 20 H1 2.9616 -1.0206 -2.5065 H 1 UNK1 0.0264 21 H2 2.4198 -1.9142 -1.1062 H 1 UNK1 0.0264 22 H3 3.8472 0.7245 -1.0502 H 1 UNK1 0.0723 23 H4 0.9730 0.0325 -0.4173 H 1 UNK1 0.0264 24 H5 1.5096 0.9128 -1.8281 H 1 UNK1 0.0264 25 H6 1.6903 1.6157 -0.2386 H 1 UNK1 0.0264 26 H7 5.6544 0.0559 -0.3589 H 1 UNK1 0.2568 27 H8 9.3147 -0.6769 1.9259 H 1 UNK1 0.0723 28 H9 10.2874 0.2066 -0.7915 H 1 UNK1 0.0264 29 H10 10.0367 -1.4507 -0.2981 H 1 UNK1 0.0264 30 H11 11.2857 -0.4928 0.4604 H 1 UNK1 0.0264 31 H12 9.6668 2.0763 0.7800 H 1 UNK1 0.0264 32 H13 10.6460 1.3619 2.0385 H 1 UNK1 0.0264 33 H14 8.9570 1.6999 2.3316 H 1 UNK1 0.0264 34 H15 7.6355 -0.3758 3.0641 H 1 UNK1 0.2485 35 H16 5.0683 -0.1456 2.3429 H 1 UNK1 0.1200 36 H17 3.6289 -0.6755 3.0995 H 1 UNK1 0.2485 37 H18 3.4077 -0.4425 4.8400 H 1 UNK1 0.1145 @BOND 1 5 14 1 2 5 6 1 3 13 14 1 4 12 13 1 5 7 12 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 13 15 1 11 15 16 1 12 16 18 1 13 16 17 1 14 7 8 2 15 8 9 1 16 9 11 1 17 9 10 1 18 2 3 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 6 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 16 37 1 @MOLECULE FDBD02721 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6150 1.1087 0.0019 C.ar 1 UNK1 0.3243 2 N 0.7001 1.2152 -0.0014 N.ar 1 UNK1 -0.1414 3 C1 1.3003 0.0388 -0.0034 C.ar 1 UNK1 0.3243 4 N1 0.7379 -1.1566 -0.0024 N.ar 1 UNK1 -0.1414 5 C2 -0.5825 -1.0845 0.0009 C.ar 1 UNK1 0.3243 6 N2 -1.3427 -0.0003 0.0033 N.ar 1 UNK1 -0.1414 7 O -1.2631 -2.2624 0.0022 O.3 1 UNK1 -0.4782 8 O1 2.6600 0.0281 -0.0068 O.3 1 UNK1 -0.4782 9 O2 -1.3337 2.2632 0.0042 O.3 1 UNK1 -0.4782 10 H -2.2001 -2.2621 0.0045 H 1 UNK1 0.2953 11 H1 3.1221 -0.7870 -0.0083 H 1 UNK1 0.2953 12 H2 -2.2702 2.2321 0.0066 H 1 UNK1 0.2953 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 1 9 1 8 3 8 1 9 5 7 1 10 7 10 1 11 8 11 1 12 9 12 1 @MOLECULE FDBD02722 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6848 -1.1170 0.4889 C.3 1 UNK1 -0.0307 2 C1 3.1679 -0.8095 0.3679 C.3 1 UNK1 0.1015 3 N 3.3135 0.4905 -0.2883 N.2 1 UNK1 -0.1171 4 C2 4.5172 0.9058 -0.5048 C.cat 1 UNK1 0.3768 5 N1 5.6027 0.1487 -0.1256 N.pl3 1 UNK1 -0.1936 6 C3 6.7393 0.6922 -0.4149 C.3 1 UNK1 0.2590 7 Cl 8.1789 -0.1291 -0.0043 Cl 1 UNK1 -0.0458 8 N2 6.9085 1.8916 -1.0335 N.pl3 1 UNK1 -0.1936 9 C4 5.8880 2.6997 -1.4384 C.cat 1 UNK1 0.3771 10 N3 6.1418 3.8179 -2.0174 N.2 1 UNK1 -0.1140 11 C5 5.0409 4.6774 -2.4540 C.3 1 UNK1 0.1093 12 C6 4.6614 5.6215 -1.3181 C.3 1 UNK1 -0.0281 13 C7 5.5247 5.4665 -3.6676 C.3 1 UNK1 -0.0281 14 N4 4.6946 2.1155 -1.1203 N.pl3 1 UNK1 -0.1504 15 H 1.5550 -2.0654 0.9671 H 1 UNK1 0.0261 16 H1 1.2459 -1.1463 -0.4865 H 1 UNK1 0.0261 17 H2 1.2091 -0.3558 1.0713 H 1 UNK1 0.0261 18 H3 3.6481 -1.5661 -0.2167 H 1 UNK1 0.0690 19 H4 3.6209 -0.7870 1.3370 H 1 UNK1 0.0690 20 H5 5.5211 -0.7237 0.3232 H 1 UNK1 0.2489 21 H6 5.7004 0.9230 -0.5262 H 1 UNK1 0.1259 22 H7 7.8296 2.1966 -1.2000 H 1 UNK1 0.2489 23 H8 4.1783 4.1005 -2.7148 H 1 UNK1 0.0723 24 H9 5.5127 6.2083 -1.0425 H 1 UNK1 0.0264 25 H10 4.3334 5.0508 -0.4745 H 1 UNK1 0.0264 26 H11 3.8719 6.2679 -1.6402 H 1 UNK1 0.0264 27 H12 6.3869 6.0405 -3.3992 H 1 UNK1 0.0264 28 H13 4.7478 6.1235 -3.9987 H 1 UNK1 0.0264 29 H14 5.7786 4.7887 -4.4556 H 1 UNK1 0.0264 30 H15 3.8801 2.6150 -1.3577 H 1 UNK1 0.2568 @BOND 1 4 14 1 2 4 5 1 3 9 14 1 4 8 9 1 5 6 8 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 9 10 2 11 10 11 1 12 11 13 1 13 11 12 1 14 6 7 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 @MOLECULE FDBD02723 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7201 2.9536 1.4787 C.3 1 UNK1 -0.0493 2 C1 2.0320 2.5744 2.1533 C.3 1 UNK1 0.0120 3 N 2.9213 1.8273 1.2585 N.pl3 1 UNK1 -0.3000 4 C2 2.4316 0.6281 0.5755 C.3 1 UNK1 0.0120 5 C3 2.0525 -0.4829 1.5439 C.3 1 UNK1 -0.0493 6 C4 4.2829 1.8771 1.5571 C.ar 1 UNK1 0.2233 7 N1 4.7319 2.8653 2.3118 N.ar 1 UNK1 -0.1839 8 C5 6.0434 2.8823 2.4616 C.ar 1 UNK1 0.2286 9 Cl 6.6698 4.1655 3.4035 Cl 1 UNK1 -0.0409 10 N2 6.9360 2.0448 1.9649 N.ar 1 UNK1 -0.1839 11 C6 6.4116 1.0744 1.2398 C.ar 1 UNK1 0.2233 12 N3 5.1004 0.9638 1.0292 N.ar 1 UNK1 -0.1807 13 N4 7.2621 0.1412 0.6765 N.pl3 1 UNK1 -0.3000 14 C7 8.6912 0.4208 0.5982 C.3 1 UNK1 0.0120 15 C8 9.0048 1.5285 -0.4016 C.3 1 UNK1 -0.0493 16 C9 6.7143 -1.0352 0.0162 C.3 1 UNK1 0.0120 17 C10 6.5632 -0.8239 -1.4812 C.3 1 UNK1 -0.0493 18 H 0.1075 3.4950 2.1690 H 1 UNK1 0.0245 19 H1 0.2091 2.0662 1.1684 H 1 UNK1 0.0245 20 H2 0.9221 3.5660 0.6248 H 1 UNK1 0.0245 21 H3 1.8167 1.9690 3.0089 H 1 UNK1 0.0462 22 H4 2.5312 3.4792 2.4309 H 1 UNK1 0.0462 23 H5 3.1995 0.2673 -0.0764 H 1 UNK1 0.0462 24 H6 1.5501 0.9007 0.0337 H 1 UNK1 0.0462 25 H7 2.9156 -0.7789 2.1027 H 1 UNK1 0.0245 26 H8 1.6779 -1.3217 0.9954 H 1 UNK1 0.0245 27 H9 1.2974 -0.1293 2.2145 H 1 UNK1 0.0245 28 H10 9.2012 -0.4704 0.2971 H 1 UNK1 0.0462 29 H11 9.0167 0.7467 1.5640 H 1 UNK1 0.0462 30 H12 8.6885 1.2274 -1.3784 H 1 UNK1 0.0245 31 H13 10.0586 1.7141 -0.4094 H 1 UNK1 0.0245 32 H14 8.4875 2.4214 -0.1186 H 1 UNK1 0.0245 33 H15 5.7532 -1.2507 0.4341 H 1 UNK1 0.0462 34 H16 7.3923 -1.8486 0.1702 H 1 UNK1 0.0462 35 H17 5.8881 -0.0134 -1.6607 H 1 UNK1 0.0245 36 H18 6.1776 -1.7154 -1.9301 H 1 UNK1 0.0245 37 H19 7.5175 -0.5942 -1.9071 H 1 UNK1 0.0245 @BOND 1 6 12 ar 2 6 7 ar 3 11 12 ar 4 10 11 ar 5 8 10 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 6 1 10 11 13 1 11 13 16 1 12 16 17 1 13 13 14 1 14 14 15 1 15 8 9 1 16 3 4 1 17 4 5 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 5 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE FDBD02724 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1212 -0.1370 -0.0262 C.3 1 UNK1 -0.0453 2 C1 2.6374 -0.2252 -0.0668 C.3 1 UNK1 0.0448 3 N 3.1764 0.6734 0.9553 N.2 1 UNK1 -0.2076 4 C2 4.4615 0.7720 1.0226 C.ar 1 UNK1 0.3851 5 N1 5.2760 0.0791 0.1800 N.ar 1 UNK1 -0.2597 6 C3 6.5375 0.3457 0.2703 C.ar 1 UNK1 0.2136 7 Cl 7.6055 -0.4966 -0.7731 Cl 1 UNK1 -0.0425 8 N2 7.1388 1.2465 1.1165 N.ar 1 UNK1 -0.1426 9 C4 6.3519 1.8411 1.9501 C.ar 1 UNK1 0.3790 10 N3 5.0266 1.5947 1.9372 N.ar 1 UNK1 -0.1422 11 N4 6.7384 2.7619 2.8839 N.pl3 1 UNK1 -0.2566 12 C5 8.1508 3.1338 3.1131 C.3 1 UNK1 0.1195 13 C6 8.7213 3.8481 1.8789 C.3 1 UNK1 -0.0305 14 C7 8.1688 4.1294 4.2907 C.3 1 UNK1 -0.0305 15 C8 8.9976 1.9677 3.4819 C.1 1 UNK1 0.0879 16 N5 9.6580 1.0730 3.8181 N.1 1 UNK1 -0.1943 17 H 0.7061 -0.7877 -0.7673 H 1 UNK1 0.0247 18 H1 0.8170 0.8695 -0.2246 H 1 UNK1 0.0247 19 H2 0.7726 -0.4307 0.9419 H 1 UNK1 0.0247 20 H3 2.9915 0.0707 -1.0322 H 1 UNK1 0.0508 21 H4 2.9539 -1.2299 0.1209 H 1 UNK1 0.0508 22 H5 4.9260 -0.5837 -0.4583 H 1 UNK1 0.1754 23 H6 4.4535 2.0252 2.6120 H 1 UNK1 0.4597 24 H7 6.0439 3.1975 3.4290 H 1 UNK1 0.1546 25 H8 8.7196 3.1767 1.0457 H 1 UNK1 0.0260 26 H9 9.7236 4.1634 2.0809 H 1 UNK1 0.0260 27 H10 8.1181 4.7018 1.6503 H 1 UNK1 0.0260 28 H11 7.7751 3.6547 5.1651 H 1 UNK1 0.0260 29 H12 7.5691 4.9813 4.0467 H 1 UNK1 0.0260 30 H13 9.1747 4.4430 4.4773 H 1 UNK1 0.0260 @BOND 1 4 10 ar 2 4 5 ar 3 9 10 ar 4 8 9 ar 5 6 8 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 3 4 2 10 9 11 1 11 11 12 1 12 12 15 1 13 15 16 3 14 12 14 1 15 12 13 1 16 6 7 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 5 22 1 23 10 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE FDBD02725 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7159 -1.1543 1.2671 C.3 1 UNK1 -0.0281 2 C1 4.0461 -0.9874 0.5355 C.3 1 UNK1 0.1093 3 C2 4.3571 -2.2315 -0.2905 C.3 1 UNK1 -0.0281 4 N 3.9123 0.1664 -0.3597 N.2 1 UNK1 -0.1140 5 C3 4.9611 0.8619 -0.6481 C.cat 1 UNK1 0.3771 6 N1 6.1940 0.5315 -0.1348 N.pl3 1 UNK1 -0.1936 7 C4 7.1438 1.3205 -0.5191 C.3 1 UNK1 0.2590 8 Cl 8.7321 1.0368 0.0397 Cl 1 UNK1 -0.0458 9 N2 6.9989 2.3869 -1.3493 N.pl3 1 UNK1 -0.1936 10 C5 5.8139 2.7799 -1.8975 C.cat 1 UNK1 0.3771 11 N3 5.7735 3.8120 -2.6755 N.2 1 UNK1 -0.1134 12 C6 4.5404 4.2397 -3.2539 C.3 1 UNK1 0.1151 13 C7 4.3989 5.7292 -3.4394 C.3 1 UNK1 -0.0125 14 C8 4.6477 4.8547 -4.6261 C.3 1 UNK1 -0.0125 15 N4 4.8209 1.9377 -1.4826 N.pl3 1 UNK1 -0.1504 16 H 2.5119 -0.2748 1.8413 H 1 UNK1 0.0264 17 H1 2.7712 -2.0010 1.9190 H 1 UNK1 0.0264 18 H2 1.9327 -1.3040 0.5536 H 1 UNK1 0.0264 19 H3 4.8391 -0.8430 1.2392 H 1 UNK1 0.0723 20 H4 3.5737 -2.3927 -1.0013 H 1 UNK1 0.0264 21 H5 4.4314 -3.0801 0.3570 H 1 UNK1 0.0264 22 H6 5.2843 -2.0944 -0.8066 H 1 UNK1 0.0264 23 H7 6.3394 -0.2332 0.4680 H 1 UNK1 0.2489 24 H8 6.0906 1.2224 -0.6803 H 1 UNK1 0.1259 25 H9 7.8031 2.9104 -1.5695 H 1 UNK1 0.2489 26 H10 3.9475 3.4669 -2.8111 H 1 UNK1 0.0729 27 H11 5.1673 6.3865 -3.0896 H 1 UNK1 0.0301 28 H12 3.6576 6.4555 -3.1789 H 1 UNK1 0.0301 29 H13 3.8712 4.6959 -5.3449 H 1 UNK1 0.0301 30 H14 5.3776 4.8330 -5.4082 H 1 UNK1 0.0301 31 H15 3.9139 2.1233 -1.8175 H 1 UNK1 0.2568 @BOND 1 5 15 1 2 5 6 1 3 10 15 1 4 9 10 1 5 7 9 1 6 6 7 1 7 12 14 1 8 12 13 1 9 13 14 1 10 1 2 1 11 2 4 1 12 4 5 2 13 10 11 2 14 11 12 1 15 7 8 1 16 2 3 1 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 @MOLECULE FDBD02726 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1424 1.3386 1.7382 C.3 1 UNK1 -0.0307 2 C1 5.3914 0.7546 1.0985 C.3 1 UNK1 0.1015 3 N 4.9844 0.0195 -0.0970 N.2 1 UNK1 -0.1171 4 C2 5.9088 -0.5670 -0.7809 C.cat 1 UNK1 0.3768 5 N1 7.2253 -0.5020 -0.3839 N.pl3 1 UNK1 -0.1936 6 C3 8.0397 -1.0822 -1.2031 C.3 1 UNK1 0.2590 7 Cl 9.7114 -1.0741 -0.8541 Cl 1 UNK1 -0.0458 8 N2 7.6880 -1.7194 -2.3524 N.pl3 1 UNK1 -0.1936 9 C4 6.4061 -1.8513 -2.7993 C.cat 1 UNK1 0.3772 10 N3 6.1700 -2.4735 -3.8996 N.2 1 UNK1 -0.1108 11 C5 4.7812 -2.6734 -4.3349 C.3 1 UNK1 0.1433 12 C6 4.1032 -1.3686 -4.6888 C.2 1 UNK1 0.0789 13 O 3.7676 -0.5120 -3.8825 O.co2 1 UNK1 -0.5464 14 O1 3.8881 -1.2005 -6.0056 O.co2 1 UNK1 -0.5464 15 N4 5.5568 -1.2456 -1.9163 N.pl3 1 UNK1 -0.1504 16 H 4.4138 1.8834 2.6182 H 1 UNK1 0.0261 17 H1 3.4728 0.5466 2.0014 H 1 UNK1 0.0261 18 H2 3.6613 1.9970 1.0454 H 1 UNK1 0.0261 19 H3 5.8752 0.0919 1.7852 H 1 UNK1 0.0690 20 H4 6.0764 1.5349 0.8400 H 1 UNK1 0.0690 21 H5 7.5182 -0.0567 0.4438 H 1 UNK1 0.2489 22 H6 6.9867 -0.9095 -1.1244 H 1 UNK1 0.1259 23 H7 8.4072 -2.1118 -2.8984 H 1 UNK1 0.2489 24 H8 4.2354 -3.1423 -3.5430 H 1 UNK1 0.0756 25 H9 4.7955 -3.2861 -5.2120 H 1 UNK1 0.0756 26 H10 4.5947 -1.3032 -2.1172 H 1 UNK1 0.2568 @BOND 1 4 15 1 2 4 5 1 3 9 15 1 4 8 9 1 5 6 8 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 9 10 2 11 10 11 1 12 11 12 1 13 12 14 ar 14 12 13 ar 15 6 7 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 6 22 1 23 8 23 1 24 11 24 1 25 11 25 1 26 15 26 1 @MOLECULE FDBD02727 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5852 -1.5821 -2.4642 C.3 1 UNK1 -0.0491 2 C1 1.8464 -1.8961 -0.9977 C.3 1 UNK1 0.0159 3 N 2.8897 -1.0327 -0.4315 N.pl3 1 UNK1 -0.2628 4 C2 2.4201 0.0267 0.4777 C.3 1 UNK1 0.0159 5 C3 1.9493 1.2650 -0.2665 C.3 1 UNK1 -0.0491 6 C4 4.1910 -0.9925 -0.8945 C.ar 1 UNK1 0.3578 7 N1 4.9300 0.0723 -0.8430 N.ar 1 UNK1 -0.2630 8 C5 6.1885 -0.0466 -1.3721 C.ar 1 UNK1 0.2137 9 Cl 7.1066 1.4024 -1.3928 Cl 1 UNK1 -0.0425 10 N2 6.7378 -1.1111 -1.8501 N.ar 1 UNK1 -0.1389 11 C6 5.9881 -2.2470 -1.8109 C.ar 1 UNK1 0.4079 12 N3 6.6230 -3.3022 -2.1673 N.2 1 UNK1 -0.2028 13 C7 5.9867 -4.6139 -2.1667 C.3 1 UNK1 0.0532 14 C8 6.6195 -5.4374 -3.2850 C.3 1 UNK1 -0.0427 15 C9 6.2253 -5.2782 -0.8140 C.3 1 UNK1 -0.0427 16 N4 4.6998 -2.1440 -1.3918 N.ar 1 UNK1 -0.1420 17 H 0.8209 -2.2313 -2.8373 H 1 UNK1 0.0245 18 H1 2.4838 -1.7294 -3.0260 H 1 UNK1 0.0245 19 H2 1.2673 -0.5649 -2.5600 H 1 UNK1 0.0245 20 H3 2.1574 -2.9163 -0.9123 H 1 UNK1 0.0463 21 H4 0.9409 -1.7226 -0.4546 H 1 UNK1 0.0463 22 H5 3.2239 0.3020 1.1281 H 1 UNK1 0.0463 23 H6 1.5863 -0.3605 1.0252 H 1 UNK1 0.0463 24 H7 2.7637 1.6764 -0.8254 H 1 UNK1 0.0245 25 H8 1.5962 1.9907 0.4361 H 1 UNK1 0.0245 26 H9 1.1564 0.9999 -0.9343 H 1 UNK1 0.0245 27 H10 4.6066 0.9141 -0.4481 H 1 UNK1 0.1752 28 H11 4.9318 -4.5351 -2.3273 H 1 UNK1 0.0541 29 H12 7.6739 -5.5130 -3.1195 H 1 UNK1 0.0250 30 H13 6.4394 -4.9597 -4.2254 H 1 UNK1 0.0250 31 H14 6.1888 -6.4169 -3.2942 H 1 UNK1 0.0250 32 H15 7.2775 -5.3639 -0.6394 H 1 UNK1 0.0250 33 H16 5.7829 -6.2525 -0.8121 H 1 UNK1 0.0250 34 H17 5.7828 -4.6841 -0.0419 H 1 UNK1 0.0250 35 H18 4.1160 -2.9345 -1.4519 H 1 UNK1 0.4597 @BOND 1 6 16 ar 2 6 7 ar 3 11 16 ar 4 10 11 ar 5 8 10 ar 6 7 8 ar 7 1 2 1 8 2 3 1 9 3 6 1 10 11 12 2 11 12 13 1 12 13 15 1 13 13 14 1 14 8 9 1 15 3 4 1 16 4 5 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 7 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 @MOLECULE FDBD02728 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0538 -0.6961 -1.1002 C.3 1 UNK1 -0.0281 2 C1 3.0086 0.3286 -0.4963 C.3 1 UNK1 0.1093 3 C2 2.3390 1.6949 -0.3857 C.3 1 UNK1 -0.0281 4 N 3.3591 -0.1172 0.8503 N.2 1 UNK1 -0.1140 5 C3 4.5791 -0.3135 1.1955 C.cat 1 UNK1 0.3771 6 N1 5.7348 -0.1798 0.4829 N.pl3 1 UNK1 -0.1936 7 C4 6.9728 -0.4091 1.0009 C.3 1 UNK1 0.2590 8 Cl 8.2638 -0.1784 -0.0926 Cl 1 UNK1 -0.0458 9 N2 7.2307 -0.7732 2.2107 N.pl3 1 UNK1 -0.1936 10 C5 6.1160 -0.9448 3.0005 C.cat 1 UNK1 0.3768 11 N3 6.4041 -1.3266 4.1906 N.2 1 UNK1 -0.1167 12 C6 5.3686 -1.6010 5.1771 C.3 1 UNK1 0.1064 13 C7 4.9407 -3.0613 5.0982 C.3 1 UNK1 0.0048 14 C8 6.0932 -4.0196 5.3817 C.3 1 UNK1 0.0503 15 O 5.5955 -5.3581 5.2971 O.3 1 UNK1 -0.3829 16 C9 6.6288 -6.3077 5.5289 C.3 1 UNK1 0.0364 17 N4 4.8713 -0.7200 2.4688 N.pl3 1 UNK1 -0.1504 18 H 2.5446 -1.6445 -1.1677 H 1 UNK1 0.0264 19 H1 1.7594 -0.3765 -2.0780 H 1 UNK1 0.0264 20 H2 1.1876 -0.7862 -0.4786 H 1 UNK1 0.0264 21 H3 3.8721 0.4137 -1.1224 H 1 UNK1 0.0723 22 H4 1.4738 1.6185 0.2392 H 1 UNK1 0.0264 23 H5 2.0473 2.0290 -1.3594 H 1 UNK1 0.0264 24 H6 3.0263 2.3954 0.0407 H 1 UNK1 0.0264 25 H7 5.6699 0.0982 -0.4593 H 1 UNK1 0.2489 26 H8 6.4587 -0.6419 1.9099 H 1 UNK1 0.1259 27 H9 8.1468 -0.9163 2.5416 H 1 UNK1 0.2489 28 H10 4.5229 -0.9740 4.9856 H 1 UNK1 0.0693 29 H11 5.7562 -1.4030 6.1546 H 1 UNK1 0.0693 30 H12 4.5646 -3.2568 4.1157 H 1 UNK1 0.0319 31 H13 4.1904 -3.2228 5.8438 H 1 UNK1 0.0319 32 H14 6.4809 -3.8391 6.3625 H 1 UNK1 0.0561 33 H15 6.8785 -3.8726 4.6700 H 1 UNK1 0.0561 34 H16 6.2265 -7.2967 5.4591 H 1 UNK1 0.0523 35 H17 7.0387 -6.1575 6.5058 H 1 UNK1 0.0523 36 H18 7.3985 -6.1832 4.7962 H 1 UNK1 0.0523 37 H19 4.1049 -0.8673 3.0689 H 1 UNK1 0.2568 @BOND 1 5 17 1 2 5 6 1 3 10 17 1 4 9 10 1 5 7 9 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 7 8 1 17 2 3 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 6 25 1 26 7 26 1 27 9 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 @MOLECULE FDBD02729 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0703 2.1630 -0.1861 C.3 1 UNK1 -0.0305 2 C1 2.4326 1.4240 0.9986 C.3 1 UNK1 0.1194 3 C2 2.4302 2.2985 2.2598 C.3 1 UNK1 -0.0305 4 C3 1.0136 1.1238 0.6458 C.1 1 UNK1 0.0879 5 N -0.0763 0.8462 0.3561 N.1 1 UNK1 -0.1943 6 N1 3.1283 0.1454 1.2482 N.pl3 1 UNK1 -0.2582 7 C4 4.4407 0.0208 1.6017 C.ar 1 UNK1 0.3564 8 N2 5.2547 0.9960 1.8212 N.ar 1 UNK1 -0.2632 9 C5 6.5344 0.6325 2.1634 C.ar 1 UNK1 0.2136 10 Cl 7.6170 1.9395 2.4078 Cl 1 UNK1 -0.0425 11 N3 6.9908 -0.5645 2.3113 N.ar 1 UNK1 -0.1389 12 C6 6.1074 -1.5843 2.1158 C.ar 1 UNK1 0.4079 13 N4 6.5938 -2.7591 2.3443 N.2 1 UNK1 -0.2023 14 C7 5.8225 -3.9450 2.1618 C.3 1 UNK1 0.0589 15 C8 6.6072 -5.1654 1.7540 C.3 1 UNK1 -0.0284 16 C9 6.0898 -5.0498 3.1507 C.3 1 UNK1 -0.0284 17 N5 4.8450 -1.2627 1.7252 N.ar 1 UNK1 -0.1422 18 H 3.0582 1.5307 -1.0492 H 1 UNK1 0.0260 19 H1 4.0811 2.4181 0.0550 H 1 UNK1 0.0260 20 H2 2.5162 3.0554 -0.3899 H 1 UNK1 0.0260 21 H3 3.4379 2.5293 2.5357 H 1 UNK1 0.0260 22 H4 1.9536 1.7704 3.0591 H 1 UNK1 0.0260 23 H5 1.8974 3.2055 2.0639 H 1 UNK1 0.0260 24 H6 2.6041 -0.6823 1.1520 H 1 UNK1 0.1546 25 H7 4.9778 1.9380 1.7485 H 1 UNK1 0.1752 26 H8 4.9494 -3.4435 1.7997 H 1 UNK1 0.0547 27 H9 7.6575 -5.0868 1.5651 H 1 UNK1 0.0286 28 H10 6.5204 -5.8932 0.9745 H 1 UNK1 0.0286 29 H11 5.2889 -5.6796 3.4775 H 1 UNK1 0.0286 30 H12 6.5290 -5.1008 4.1251 H 1 UNK1 0.0286 31 H13 4.2072 -1.9859 1.5267 H 1 UNK1 0.4597 @BOND 1 7 17 ar 2 7 8 ar 3 12 17 ar 4 11 12 ar 5 9 11 ar 6 8 9 ar 7 14 16 1 8 14 15 1 9 15 16 1 10 1 2 1 11 2 6 1 12 6 7 1 13 12 13 2 14 13 14 1 15 9 10 1 16 2 4 1 17 4 5 3 18 2 3 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 6 24 1 26 8 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 @MOLECULE FDBD02730 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8357 1.2688 -1.5898 C.3 1 UNK1 -0.0281 2 C1 4.0634 0.9855 -0.1082 C.3 1 UNK1 0.1093 3 C2 2.9332 1.5735 0.7306 C.3 1 UNK1 -0.0281 4 N 4.0638 -0.4613 0.0922 N.2 1 UNK1 -0.1140 5 C3 5.1612 -1.1281 0.0630 C.cat 1 UNK1 0.3771 6 N1 6.4416 -0.7004 -0.1210 N.pl3 1 UNK1 -0.1936 7 C4 7.5150 -1.5368 -0.1807 C.3 1 UNK1 0.2590 8 Cl 9.0187 -0.7632 -0.4244 Cl 1 UNK1 -0.0458 9 N2 7.4791 -2.8220 -0.0743 N.pl3 1 UNK1 -0.1936 10 C5 6.2165 -3.3413 0.1147 C.cat 1 UNK1 0.3772 11 N3 6.2150 -4.6232 0.1813 N.2 1 UNK1 -0.1108 12 C6 4.9837 -5.3686 0.4364 C.3 1 UNK1 0.1433 13 C7 4.0240 -5.2743 -0.7280 C.2 1 UNK1 0.0789 14 O 3.4536 -4.2521 -1.0849 O.co2 1 UNK1 -0.5464 15 O1 3.8103 -6.4406 -1.3620 O.co2 1 UNK1 -0.5464 16 N4 5.1448 -2.4880 0.2048 N.pl3 1 UNK1 -0.1504 17 H 4.6376 0.8492 -2.1605 H 1 UNK1 0.0264 18 H1 3.7996 2.3262 -1.7493 H 1 UNK1 0.0264 19 H2 2.9101 0.8297 -1.8988 H 1 UNK1 0.0264 20 H3 4.9933 1.4237 0.1887 H 1 UNK1 0.0723 21 H4 2.0034 1.1352 0.4336 H 1 UNK1 0.0264 22 H5 2.8921 2.6323 0.5816 H 1 UNK1 0.0264 23 H6 3.1113 1.3655 1.7650 H 1 UNK1 0.0264 24 H7 6.5997 0.2667 -0.2161 H 1 UNK1 0.2489 25 H8 6.8053 -2.3170 -0.0003 H 1 UNK1 0.1259 26 H9 8.2856 -3.3844 -0.1239 H 1 UNK1 0.2489 27 H10 4.5108 -4.9694 1.3093 H 1 UNK1 0.0756 28 H11 5.2390 -6.3982 0.5768 H 1 UNK1 0.0756 29 H12 4.2702 -2.8996 0.3916 H 1 UNK1 0.2568 @BOND 1 5 16 1 2 5 6 1 3 10 16 1 4 9 10 1 5 7 9 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 10 11 2 11 11 12 1 12 12 13 1 13 13 15 ar 14 13 14 ar 15 7 8 1 16 2 3 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 6 24 1 25 7 25 1 26 9 26 1 27 12 27 1 28 12 28 1 29 16 29 1 @MOLECULE FDBD02731 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5041 -1.6827 0.8877 C.3 1 UNK1 -0.0281 2 C1 3.7920 -1.2222 0.2088 C.3 1 UNK1 0.1093 3 C2 3.9218 -1.8600 -1.1715 C.3 1 UNK1 -0.0281 4 N 3.7160 0.2347 0.0617 N.2 1 UNK1 -0.1140 5 C3 4.8093 0.9230 0.0654 C.cat 1 UNK1 0.3771 6 N1 6.0312 0.3074 0.2063 N.pl3 1 UNK1 -0.1936 7 C4 7.0306 1.1275 0.1862 C.3 1 UNK1 0.2590 8 Cl 8.6129 0.5088 0.3546 Cl 1 UNK1 -0.0458 9 N2 6.9438 2.4761 0.0383 N.pl3 1 UNK1 -0.1936 10 C5 5.7750 3.1600 -0.1159 C.cat 1 UNK1 0.3771 11 N3 5.7912 4.4356 -0.2638 N.2 1 UNK1 -0.1140 12 C6 4.5362 5.1659 -0.4438 C.3 1 UNK1 0.1093 13 C7 3.9944 5.5767 0.9211 C.3 1 UNK1 -0.0281 14 C8 4.8387 6.3977 -1.2932 C.3 1 UNK1 -0.0281 15 N4 4.7284 2.2817 -0.0801 N.pl3 1 UNK1 -0.1504 16 H 2.4274 -1.2277 1.8531 H 1 UNK1 0.0264 17 H1 2.5185 -2.7472 0.9952 H 1 UNK1 0.0264 18 H2 1.6639 -1.3959 0.2905 H 1 UNK1 0.0264 19 H3 4.6399 -1.5090 0.7951 H 1 UNK1 0.0723 20 H4 3.0809 -1.5835 -1.7727 H 1 UNK1 0.0264 21 H5 3.9536 -2.9248 -1.0708 H 1 UNK1 0.0264 22 H6 4.8219 -1.5189 -1.6388 H 1 UNK1 0.0264 23 H7 6.1350 -0.6658 0.3124 H 1 UNK1 0.2489 24 H8 5.9639 1.1827 0.1223 H 1 UNK1 0.1259 25 H9 7.7814 2.9934 0.0429 H 1 UNK1 0.2489 26 H10 3.8001 4.5595 -0.9289 H 1 UNK1 0.0723 27 H11 4.7172 6.1851 1.4234 H 1 UNK1 0.0264 28 H12 3.7973 4.7018 1.5047 H 1 UNK1 0.0264 29 H13 3.0885 6.1315 0.7930 H 1 UNK1 0.0264 30 H14 5.5751 6.9981 -0.8012 H 1 UNK1 0.0264 31 H15 3.9434 6.9685 -1.4253 H 1 UNK1 0.0264 32 H16 5.2096 6.0899 -2.2485 H 1 UNK1 0.0264 33 H17 3.8257 2.6647 -0.1678 H 1 UNK1 0.2568 @BOND 1 5 15 1 2 5 6 1 3 10 15 1 4 9 10 1 5 7 9 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 10 11 2 11 11 12 1 12 12 14 1 13 12 13 1 14 7 8 1 15 2 3 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 @MOLECULE FDBD02732 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5515 1.9382 -0.9724 C.3 1 UNK1 -0.0620 2 C1 2.1603 1.1230 0.2537 C.3 1 UNK1 -0.0189 3 C2 2.7700 1.6822 1.5485 C.3 1 UNK1 0.1118 4 C3 2.2596 0.8986 2.7555 C.3 1 UNK1 -0.0278 5 N 4.2250 1.5371 1.4729 N.2 1 UNK1 -0.1137 6 C4 4.9900 2.3745 2.0762 C.cat 1 UNK1 0.3771 7 N1 4.6721 3.4487 2.8555 N.pl3 1 UNK1 -0.1936 8 C5 5.5988 4.2626 3.4327 C.3 1 UNK1 0.2590 9 Cl 4.9530 5.5388 4.3669 Cl 1 UNK1 -0.0458 10 N2 6.8792 4.1440 3.3288 N.pl3 1 UNK1 -0.1936 11 C6 7.2876 3.0810 2.5541 C.cat 1 UNK1 0.3768 12 N3 8.5649 2.9858 2.4523 N.2 1 UNK1 -0.1171 13 C7 9.1386 1.9095 1.6580 C.3 1 UNK1 0.1015 14 C8 10.6503 2.0585 1.6731 C.3 1 UNK1 -0.0307 15 N4 6.3475 2.2583 1.9850 N.pl3 1 UNK1 -0.1504 16 H 2.1031 1.5090 -1.8440 H 1 UNK1 0.0231 17 H1 3.6161 1.9327 -1.0795 H 1 UNK1 0.0231 18 H2 2.2101 2.9454 -0.8548 H 1 UNK1 0.0231 19 H3 2.5003 0.1173 0.1203 H 1 UNK1 0.0297 20 H4 1.0955 1.1679 0.3489 H 1 UNK1 0.0297 21 H5 2.4935 2.7100 1.6578 H 1 UNK1 0.0726 22 H6 2.5324 -0.1310 2.6536 H 1 UNK1 0.0264 23 H7 1.1942 0.9816 2.8101 H 1 UNK1 0.0264 24 H8 2.6945 1.2961 3.6487 H 1 UNK1 0.0264 25 H9 3.7199 3.6462 3.0089 H 1 UNK1 0.2489 26 H10 6.3254 3.6309 2.9658 H 1 UNK1 0.1259 27 H11 7.5103 4.7605 3.7658 H 1 UNK1 0.2489 28 H12 8.7791 1.9711 0.6521 H 1 UNK1 0.0690 29 H13 8.8578 0.9608 2.0655 H 1 UNK1 0.0690 30 H14 10.9190 3.0099 1.2638 H 1 UNK1 0.0261 31 H15 11.0913 1.2802 1.0860 H 1 UNK1 0.0261 32 H16 11.0054 1.9903 2.6802 H 1 UNK1 0.0261 33 H17 6.6889 1.5030 1.4538 H 1 UNK1 0.2568 @BOND 1 6 15 1 2 6 7 1 3 11 15 1 4 10 11 1 5 8 10 1 6 7 8 1 7 1 2 1 8 2 3 1 9 3 5 1 10 5 6 2 11 11 12 2 12 12 13 1 13 13 14 1 14 8 9 1 15 3 4 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 4 24 1 25 7 25 1 26 8 26 1 27 10 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 @MOLECULE FDBD02733 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4307 -0.5515 0.2714 C.3 1 UNK1 -0.0307 2 C1 2.9435 -0.4146 0.2303 C.3 1 UNK1 0.1015 3 N 3.2662 0.9294 -0.2497 N.2 1 UNK1 -0.1171 4 C2 4.5174 1.2366 -0.3440 C.cat 1 UNK1 0.3768 5 N1 5.4939 0.3272 -0.0033 N.pl3 1 UNK1 -0.1936 6 C3 6.6963 0.7826 -0.1426 C.3 1 UNK1 0.2590 7 Cl 8.0157 -0.2308 0.2418 Cl 1 UNK1 -0.0458 8 N2 7.0257 2.0276 -0.5783 N.pl3 1 UNK1 -0.1936 9 C4 6.1207 2.9810 -0.9373 C.cat 1 UNK1 0.3768 10 N3 6.5168 4.1358 -1.3400 N.2 1 UNK1 -0.1171 11 C5 5.4978 5.1133 -1.7122 C.3 1 UNK1 0.1015 12 C6 6.1982 6.3934 -2.1340 C.3 1 UNK1 -0.0307 13 N4 4.8556 2.4863 -0.7880 N.pl3 1 UNK1 -0.1504 14 H 1.1704 -1.5289 0.6203 H 1 UNK1 0.0261 15 H1 1.0326 -0.4057 -0.7110 H 1 UNK1 0.0261 16 H2 1.0239 0.1838 0.9338 H 1 UNK1 0.0261 17 H3 3.3557 -1.1454 -0.4337 H 1 UNK1 0.0690 18 H4 3.3559 -0.5685 1.2055 H 1 UNK1 0.0690 19 H5 5.2956 -0.5828 0.3159 H 1 UNK1 0.2489 20 H6 5.6958 1.1332 -0.2876 H 1 UNK1 0.1259 21 H7 7.9816 2.2555 -0.6384 H 1 UNK1 0.2489 22 H8 4.8603 5.3083 -0.8752 H 1 UNK1 0.0690 23 H9 4.9012 4.7366 -2.5166 H 1 UNK1 0.0690 24 H10 6.7909 6.7599 -1.3220 H 1 UNK1 0.0261 25 H11 5.4678 7.1278 -2.4023 H 1 UNK1 0.0261 26 H12 6.8293 6.1943 -2.9748 H 1 UNK1 0.0261 27 H13 4.1135 3.0889 -1.0233 H 1 UNK1 0.2568 @BOND 1 4 13 1 2 4 5 1 3 9 13 1 4 8 9 1 5 6 8 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 9 10 2 11 10 11 1 12 11 12 1 13 6 7 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBD02734 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1973 -3.2334 1.0826 C.3 1 UNK1 -0.0453 2 C1 5.9466 -2.0554 0.4840 C.3 1 UNK1 0.0448 3 N 4.9685 -1.0455 0.0738 N.2 1 UNK1 -0.2076 4 C2 5.4416 0.0379 -0.4457 C.ar 1 UNK1 0.3851 5 N1 6.7815 0.2206 -0.6070 N.ar 1 UNK1 -0.2597 6 C3 7.1307 1.3033 -1.2193 C.ar 1 UNK1 0.2136 7 Cl 8.8079 1.5796 -1.4483 Cl 1 UNK1 -0.0425 8 N2 6.3083 2.2822 -1.7153 N.ar 1 UNK1 -0.1426 9 C4 5.0429 2.1147 -1.5055 C.ar 1 UNK1 0.3782 10 N3 4.6020 1.0178 -0.8548 N.ar 1 UNK1 -0.1422 11 N4 4.0470 2.9620 -1.9014 N.pl3 1 UNK1 -0.2696 12 C5 4.2504 4.2419 -2.5960 C.3 1 UNK1 0.0303 13 C6 4.9447 4.0236 -3.9473 C.3 1 UNK1 -0.0441 14 C7 2.8574 4.8442 -2.8640 C.3 1 UNK1 -0.0441 15 C8 5.0439 5.2176 -1.7181 C.3 1 UNK1 -0.0441 16 H 5.8970 -3.9828 1.3887 H 1 UNK1 0.0247 17 H1 4.5333 -3.6431 0.3503 H 1 UNK1 0.0247 18 H2 4.6338 -2.9040 1.9304 H 1 UNK1 0.0247 19 H3 6.5095 -2.3796 -0.3662 H 1 UNK1 0.0508 20 H4 6.6201 -1.6429 1.2059 H 1 UNK1 0.0508 21 H5 7.4421 -0.4310 -0.2779 H 1 UNK1 0.1754 22 H6 3.6389 0.9273 -0.6717 H 1 UNK1 0.4597 23 H7 3.1199 2.6945 -1.7062 H 1 UNK1 0.1536 24 H8 5.9161 3.6050 -3.7857 H 1 UNK1 0.0250 25 H9 5.0401 4.9608 -4.4548 H 1 UNK1 0.0250 26 H10 4.3620 3.3529 -4.5435 H 1 UNK1 0.0250 27 H11 2.3536 5.0054 -1.9339 H 1 UNK1 0.0250 28 H12 2.2867 4.1687 -3.4664 H 1 UNK1 0.0250 29 H13 2.9648 5.7766 -3.3777 H 1 UNK1 0.0250 30 H14 4.5376 5.3504 -0.7849 H 1 UNK1 0.0250 31 H15 5.1255 6.1607 -2.2169 H 1 UNK1 0.0250 32 H16 6.0222 4.8224 -1.5400 H 1 UNK1 0.0250 @BOND 1 4 10 ar 2 4 5 ar 3 9 10 ar 4 8 9 ar 5 6 8 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 3 4 2 10 9 11 1 11 11 12 1 12 12 15 1 13 12 14 1 14 12 13 1 15 6 7 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 10 22 1 23 11 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD02735 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4386 0.7413 -0.3886 C.3 1 UNK1 -0.0453 2 C1 2.9342 0.4901 -0.2918 C.3 1 UNK1 0.0448 3 N 3.1333 -0.9069 0.0907 N.2 1 UNK1 -0.2076 4 C2 4.3502 -1.2977 0.2736 C.ar 1 UNK1 0.3851 5 N1 5.4050 -0.4565 0.1078 N.ar 1 UNK1 -0.2597 6 C3 6.5653 -0.9671 0.3580 C.ar 1 UNK1 0.2136 7 Cl 7.9354 0.0474 0.1629 Cl 1 UNK1 -0.0425 8 N2 6.8455 -2.2445 0.7729 N.ar 1 UNK1 -0.1424 9 C4 5.8267 -3.0408 0.9155 C.ar 1 UNK1 0.3804 10 N3 4.5893 -2.5736 0.6464 N.ar 1 UNK1 -0.1420 11 N4 5.9528 -4.3531 1.3350 N.pl3 1 UNK1 -0.2612 12 C5 7.2921 -4.8844 1.6425 C.3 1 UNK1 0.0160 13 C6 7.7334 -4.4956 3.0450 C.3 1 UNK1 -0.0491 14 C7 4.8385 -5.2835 1.5344 C.3 1 UNK1 0.0160 15 C8 4.1162 -5.0172 2.8465 C.3 1 UNK1 -0.0491 16 H 1.2653 1.7596 -0.6679 H 1 UNK1 0.0247 17 H1 0.9825 0.5491 0.5601 H 1 UNK1 0.0247 18 H2 1.0149 0.0921 -1.1261 H 1 UNK1 0.0247 19 H3 3.3635 1.1338 0.4473 H 1 UNK1 0.0508 20 H4 3.4064 0.6895 -1.2310 H 1 UNK1 0.0508 21 H5 5.2927 0.4774 -0.1829 H 1 UNK1 0.1754 22 H6 3.8264 -3.1909 0.7255 H 1 UNK1 0.4597 23 H7 7.9931 -4.4924 0.9355 H 1 UNK1 0.0463 24 H8 7.2527 -5.9521 1.5852 H 1 UNK1 0.0463 25 H9 7.7788 -3.4293 3.1219 H 1 UNK1 0.0245 26 H10 8.7005 -4.9089 3.2420 H 1 UNK1 0.0245 27 H11 7.0314 -4.8750 3.7578 H 1 UNK1 0.0245 28 H12 5.2184 -6.2837 1.5437 H 1 UNK1 0.0463 29 H13 4.1411 -5.1477 0.7343 H 1 UNK1 0.0463 30 H14 4.7972 -5.1479 3.6614 H 1 UNK1 0.0245 31 H15 3.3006 -5.7020 2.9500 H 1 UNK1 0.0245 32 H16 3.7428 -4.0145 2.8510 H 1 UNK1 0.0245 @BOND 1 4 10 ar 2 4 5 ar 3 9 10 ar 4 8 9 ar 5 6 8 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 3 4 2 10 9 11 1 11 11 14 1 12 14 15 1 13 11 12 1 14 12 13 1 15 6 7 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 10 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD02736 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0817 -0.6857 0.8429 C.3 1 UNK1 -0.0397 2 C1 2.5747 -0.5274 0.8513 C.ar 1 UNK1 -0.0501 3 C2 3.4061 -1.5873 1.2596 C.ar 1 UNK1 -0.0586 4 C3 4.7968 -1.4570 1.2403 C.ar 1 UNK1 -0.0579 5 C4 5.3421 -0.2567 0.8174 C.ar 1 UNK1 -0.0404 6 C5 6.7912 0.0816 0.6613 C.3 1 UNK1 -0.0211 7 C6 6.7532 1.6201 0.5382 C.3 1 UNK1 0.0015 8 C7 6.9696 2.2875 1.9030 C.3 1 UNK1 -0.0585 9 C8 5.3575 1.9776 -0.0482 C.3 1 UNK1 0.1428 10 C9 4.5297 0.8044 0.4072 C.ar 1 UNK1 -0.0038 11 C10 3.1470 0.6779 0.4170 C.ar 1 UNK1 -0.0520 12 N 5.4721 2.0402 -1.5044 N.2 1 UNK1 -0.1083 13 C11 4.6127 2.7118 -2.1819 C.cat 1 UNK1 0.3766 14 N1 4.6813 2.7371 -3.5452 N.pl3 1 UNK1 -0.2042 15 C12 3.7845 3.3631 -4.3812 C.3 1 UNK1 0.2118 16 C13 3.9957 3.2181 -5.8807 C.3 1 UNK1 0.1602 17 C14 4.2217 4.5631 -6.5430 C.3 1 UNK1 -0.0276 18 F 5.0885 2.4325 -6.1322 F 1 UNK1 -0.2390 19 N2 2.7684 4.0486 -3.9392 N.pl3 1 UNK1 -0.2044 20 C15 2.6579 4.1088 -2.5750 C.cat 1 UNK1 0.3735 21 N3 1.6689 4.8072 -2.1391 N.2 1 UNK1 -0.1330 22 N4 3.5454 3.4617 -1.7631 N.pl3 1 UNK1 -0.1506 23 H 0.8243 -1.6597 1.2033 H 1 UNK1 0.0278 24 H1 0.7160 -0.5667 -0.1556 H 1 UNK1 0.0278 25 H2 0.6408 0.0565 1.4750 H 1 UNK1 0.0278 26 H3 2.9824 -2.4729 1.5776 H 1 UNK1 0.0620 27 H4 5.4040 -2.2378 1.5346 H 1 UNK1 0.0620 28 H5 7.3560 -0.2257 1.5166 H 1 UNK1 0.0317 29 H6 7.2598 -0.4051 -0.1685 H 1 UNK1 0.0317 30 H7 7.5376 1.9758 -0.0967 H 1 UNK1 0.0339 31 H8 6.2081 1.9655 2.5822 H 1 UNK1 0.0234 32 H9 6.9219 3.3506 1.7917 H 1 UNK1 0.0234 33 H10 7.9296 2.0118 2.2867 H 1 UNK1 0.0234 34 H11 4.9438 2.9153 0.2593 H 1 UNK1 0.0783 35 H12 2.5482 1.4599 0.1090 H 1 UNK1 0.0624 36 H13 5.4370 2.2673 -3.9666 H 1 UNK1 0.2477 37 H14 3.5469 3.9072 -3.4910 H 1 UNK1 0.1098 38 H15 3.1101 2.7704 -6.2808 H 1 UNK1 0.0715 39 H16 5.1070 5.0127 -6.1443 H 1 UNK1 0.0259 40 H17 3.3824 5.1993 -6.3539 H 1 UNK1 0.0259 41 H18 4.3352 4.4265 -7.5982 H 1 UNK1 0.0259 42 H19 2.1272 4.4908 -4.5413 H 1 UNK1 0.2477 43 H20 1.5207 4.8996 -1.1702 H 1 UNK1 0.3058 44 H21 3.4059 3.5411 -0.7918 H 1 UNK1 0.2568 @BOND 1 2 3 ar 2 3 4 ar 3 2 11 ar 4 10 11 ar 5 9 10 1 6 5 10 ar 7 7 9 1 8 6 7 1 9 5 6 1 10 4 5 ar 11 13 22 1 12 13 14 1 13 20 22 1 14 19 20 1 15 15 19 1 16 14 15 1 17 1 2 1 18 12 13 2 19 20 21 2 20 15 16 1 21 16 18 1 22 16 17 1 23 7 8 1 24 9 12 1 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 11 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 21 43 1 46 22 44 1 @MOLECULE FDBD02737 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2574 -2.3189 -0.9949 C.3 1 UNK1 -0.0396 2 C1 0.9831 -2.3531 -0.1523 C.ar 1 UNK1 -0.0467 3 C2 1.0383 -1.6098 1.0329 C.ar 1 UNK1 -0.0557 4 C3 2.1945 -1.6069 1.8196 C.ar 1 UNK1 -0.0467 5 C4 2.2519 -0.8033 3.0854 C.3 1 UNK1 -0.0396 6 C5 3.3175 -2.3281 1.3900 C.ar 1 UNK1 -0.0170 7 C6 3.2709 -3.1004 0.2271 C.ar 1 UNK1 0.1212 8 C7 2.1049 -3.0969 -0.5449 C.ar 1 UNK1 -0.0170 9 O 4.2809 -3.8952 -0.2508 O.3 1 UNK1 -0.4884 10 C8 5.4414 -4.0331 0.5796 C.3 1 UNK1 0.1260 11 C9 6.1589 -5.3519 0.2453 C.3 1 UNK1 0.1458 12 C10 7.5139 -5.4001 0.9493 C.3 1 UNK1 -0.0246 13 N 5.3623 -6.4691 0.7726 N.2 1 UNK1 -0.1103 14 C11 4.5272 -7.0779 0.0083 C.cat 1 UNK1 0.3764 15 N1 4.2365 -6.8889 -1.3136 N.pl3 1 UNK1 -0.2040 16 C12 3.3622 -7.6636 -2.0492 C.3 1 UNK1 0.2144 17 C13 3.2562 -7.3592 -3.5455 C.3 1 UNK1 0.1679 18 C14 3.6960 -8.5691 -4.3603 C.3 1 UNK1 -0.0249 19 C15 1.8483 -6.9120 -3.9063 C.3 1 UNK1 -0.0249 20 F 4.1061 -6.3263 -3.8602 F 1 UNK1 -0.2357 21 N2 2.6619 -8.6311 -1.5306 N.pl3 1 UNK1 -0.2042 22 C16 2.8533 -8.8330 -0.1881 C.cat 1 UNK1 0.3735 23 N3 2.1234 -9.7534 0.3366 N.2 1 UNK1 -0.1330 24 N4 3.7650 -8.0957 0.5060 N.pl3 1 UNK1 -0.1506 25 H -0.1216 -2.9407 -1.8550 H 1 UNK1 0.0278 26 H1 -0.4483 -1.3137 -1.3080 H 1 UNK1 0.0278 27 H2 -1.0872 -2.6779 -0.4227 H 1 UNK1 0.0278 28 H3 0.2176 -1.0586 1.3289 H 1 UNK1 0.0623 29 H4 3.2107 -0.9279 3.5438 H 1 UNK1 0.0278 30 H5 1.4893 -1.1397 3.7564 H 1 UNK1 0.0278 31 H6 2.0967 0.2308 2.8587 H 1 UNK1 0.0278 32 H7 4.1897 -2.2878 1.9401 H 1 UNK1 0.0657 33 H8 2.0696 -3.6495 -1.4158 H 1 UNK1 0.0657 34 H9 5.1453 -4.0391 1.6078 H 1 UNK1 0.0733 35 H10 6.1048 -3.2122 0.4037 H 1 UNK1 0.0733 36 H11 6.2831 -5.4192 -0.8153 H 1 UNK1 0.0761 37 H12 7.3688 -5.3316 2.0072 H 1 UNK1 0.0265 38 H13 8.1172 -4.5808 0.6182 H 1 UNK1 0.0265 39 H14 8.0047 -6.3217 0.7156 H 1 UNK1 0.0265 40 H15 4.6844 -6.1441 -1.7761 H 1 UNK1 0.2478 41 H16 2.8604 -7.9889 -1.1619 H 1 UNK1 0.1101 42 H17 4.6886 -8.8492 -4.0755 H 1 UNK1 0.0262 43 H18 3.6798 -8.3230 -5.4015 H 1 UNK1 0.0262 44 H19 3.0285 -9.3848 -4.1762 H 1 UNK1 0.0262 45 H20 1.5807 -6.0629 -3.3127 H 1 UNK1 0.0262 46 H21 1.1611 -7.7101 -3.7174 H 1 UNK1 0.0262 47 H22 1.8124 -6.6483 -4.9427 H 1 UNK1 0.0262 48 H23 2.0403 -9.1777 -2.0636 H 1 UNK1 0.2477 49 H24 2.2031 -9.9575 1.2964 H 1 UNK1 0.3058 50 H25 3.8858 -8.3181 1.4574 H 1 UNK1 0.2568 @BOND 1 2 8 ar 2 2 3 ar 3 7 8 ar 4 6 7 ar 5 4 6 ar 6 3 4 ar 7 14 24 1 8 14 15 1 9 22 24 1 10 21 22 1 11 16 21 1 12 15 16 1 13 1 2 1 14 7 9 1 15 9 10 1 16 10 11 1 17 11 13 1 18 13 14 2 19 22 23 2 20 16 17 1 21 17 20 1 22 17 19 1 23 17 18 1 24 11 12 1 25 4 5 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 5 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 8 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 12 39 1 41 15 40 1 42 16 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 21 48 1 50 23 49 1 51 24 50 1 @MOLECULE FDBD02738 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7460 -0.2659 0.3767 C.3 1 UNK1 -0.0307 2 C1 3.2464 -0.1004 0.2067 C.3 1 UNK1 0.1015 3 N 3.4827 0.8312 -0.8868 N.2 1 UNK1 -0.1170 4 C2 4.6918 1.1180 -1.2149 C.cat 1 UNK1 0.3777 5 N1 5.8437 0.6391 -0.6421 N.pl3 1 UNK1 -0.1503 6 C3 7.1257 0.9423 -1.0028 C.cat 1 UNK1 0.3780 7 N2 8.1183 0.4093 -0.3835 N.2 1 UNK1 -0.1140 8 C4 9.4869 0.7248 -0.7945 C.3 1 UNK1 0.1093 9 C5 9.9582 1.9838 -0.0742 C.3 1 UNK1 -0.0281 10 C6 10.3668 -0.4653 -0.4207 C.3 1 UNK1 -0.0281 11 N3 7.1124 1.8299 -2.0390 N.pl3 1 UNK1 -0.1829 12 C7 5.9793 2.3193 -2.6113 C.3 1 UNK1 0.2930 13 N4 4.7749 2.0104 -2.2626 N.pl3 1 UNK1 -0.1829 14 O 6.2569 3.1869 -3.6145 O.3 1 UNK1 -0.3224 15 C8 5.1242 3.7602 -4.2788 C.3 1 UNK1 0.0430 16 H 1.5509 -0.9484 1.1774 H 1 UNK1 0.0261 17 H1 1.3245 -0.6490 -0.5291 H 1 UNK1 0.0261 18 H2 1.3057 0.6830 0.6016 H 1 UNK1 0.0261 19 H3 3.6912 -1.0464 -0.0215 H 1 UNK1 0.0690 20 H4 3.6806 0.2739 1.1102 H 1 UNK1 0.0690 21 H5 5.7342 0.0108 0.1079 H 1 UNK1 0.2568 22 H6 9.5395 0.9040 -1.8481 H 1 UNK1 0.0723 23 H7 9.9140 1.8273 0.9834 H 1 UNK1 0.0264 24 H8 9.3256 2.8048 -0.3400 H 1 UNK1 0.0264 25 H9 10.9657 2.2026 -0.3606 H 1 UNK1 0.0264 26 H10 10.3071 -0.6357 0.6340 H 1 UNK1 0.0264 27 H11 11.3810 -0.2581 -0.6916 H 1 UNK1 0.0264 28 H12 10.0291 -1.3363 -0.9424 H 1 UNK1 0.0264 29 H13 7.9778 2.1356 -2.3952 H 1 UNK1 0.2501 30 H14 5.0679 1.9607 -2.1805 H 1 UNK1 0.1421 31 H15 3.9800 2.3822 -2.7089 H 1 UNK1 0.2501 32 H16 5.4601 4.4248 -5.0472 H 1 UNK1 0.0526 33 H17 4.5327 4.3028 -3.5713 H 1 UNK1 0.0526 34 H18 4.5339 2.9811 -4.7141 H 1 UNK1 0.0526 @BOND 1 4 13 1 2 4 5 1 3 12 13 1 4 11 12 1 5 6 11 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 12 14 1 11 14 15 1 12 6 7 2 13 7 8 1 14 8 10 1 15 8 9 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD02739 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3998 6.2702 -3.6445 C.3 1 UNK1 0.0364 2 O 4.3484 5.2156 -3.7518 O.3 1 UNK1 -0.3829 3 C1 3.7163 3.9365 -3.6929 C.3 1 UNK1 0.0503 4 C2 4.7806 2.8527 -3.8029 C.3 1 UNK1 0.0048 5 C3 5.7453 2.8879 -2.6191 C.3 1 UNK1 0.1064 6 N 6.7350 1.8227 -2.7488 N.2 1 UNK1 -0.1167 7 C4 7.8165 2.0221 -3.4163 C.cat 1 UNK1 0.3778 8 N1 8.1815 3.1585 -4.0913 N.pl3 1 UNK1 -0.1504 9 C5 9.3279 3.3550 -4.8064 C.cat 1 UNK1 0.3778 10 N2 9.5366 4.4813 -5.3869 N.2 1 UNK1 -0.1167 11 C6 10.7613 4.7037 -6.1454 C.3 1 UNK1 0.1064 12 C7 11.1299 6.1828 -6.0708 C.3 1 UNK1 0.0048 13 C8 10.0359 7.0978 -6.6087 C.3 1 UNK1 0.0503 14 O1 10.5062 8.4461 -6.5373 O.3 1 UNK1 -0.3829 15 C9 9.5062 9.3677 -6.9511 C.3 1 UNK1 0.0364 16 N3 10.0939 2.2273 -4.7663 N.pl3 1 UNK1 -0.1829 17 C10 9.7517 1.0980 -4.0879 C.3 1 UNK1 0.2930 18 N4 8.6603 0.9319 -3.4160 N.pl3 1 UNK1 -0.1829 19 O2 10.7052 0.1395 -4.1897 O.3 1 UNK1 -0.3224 20 C11 10.4554 -1.0656 -3.4555 C.3 1 UNK1 0.0430 21 H 3.9062 7.2116 -3.6922 H 1 UNK1 0.0523 22 H1 2.8820 6.1906 -2.7115 H 1 UNK1 0.0523 23 H2 2.6977 6.2017 -4.4491 H 1 UNK1 0.0523 24 H3 3.0224 3.8415 -4.5019 H 1 UNK1 0.0561 25 H4 3.1909 3.8349 -2.7663 H 1 UNK1 0.0561 26 H5 5.3344 3.0007 -4.7064 H 1 UNK1 0.0319 27 H6 4.2901 1.9018 -3.8060 H 1 UNK1 0.0319 28 H7 5.1963 2.7526 -1.7107 H 1 UNK1 0.0693 29 H8 6.2469 3.8329 -2.6031 H 1 UNK1 0.0693 30 H9 7.5498 3.9129 -4.0566 H 1 UNK1 0.2568 31 H10 10.6069 4.4235 -7.1664 H 1 UNK1 0.0693 32 H11 11.5532 4.1125 -5.7351 H 1 UNK1 0.0693 33 H12 12.0194 6.3417 -6.6438 H 1 UNK1 0.0319 34 H13 11.2708 6.4256 -5.0383 H 1 UNK1 0.0319 35 H14 9.1509 6.9910 -6.0168 H 1 UNK1 0.0561 36 H15 9.8034 6.8405 -7.6210 H 1 UNK1 0.0561 37 H16 9.8904 10.3642 -6.8855 H 1 UNK1 0.0523 38 H17 8.6497 9.2732 -6.3168 H 1 UNK1 0.0523 39 H18 9.2258 9.1594 -7.9625 H 1 UNK1 0.0523 40 H19 10.9467 2.2303 -5.2582 H 1 UNK1 0.2501 41 H20 8.7906 1.1485 -3.6204 H 1 UNK1 0.1421 42 H21 8.4487 0.0951 -2.9425 H 1 UNK1 0.2501 43 H22 11.2651 -1.7489 -3.6054 H 1 UNK1 0.0526 44 H23 9.5450 -1.5104 -3.7992 H 1 UNK1 0.0526 45 H24 10.3696 -0.8372 -2.4137 H 1 UNK1 0.0526 @BOND 1 7 18 1 2 7 8 1 3 17 18 1 4 16 17 1 5 9 16 1 6 8 9 1 7 1 2 1 8 2 3 1 9 3 4 1 10 4 5 1 11 5 6 1 12 6 7 2 13 17 19 1 14 19 20 1 15 9 10 2 16 10 11 1 17 11 12 1 18 12 13 1 19 13 14 1 20 14 15 1 21 1 21 1 22 1 22 1 23 1 23 1 24 3 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 8 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 20 43 1 44 20 44 1 45 20 45 1 @MOLECULE FDBD02740 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8553 0.4982 -1.5394 C.3 1 UNK1 -0.0281 2 C1 2.8996 0.4186 -0.0166 C.3 1 UNK1 0.1093 3 C2 1.5455 0.8053 0.5740 C.3 1 UNK1 -0.0281 4 N 3.1815 -0.9532 0.3938 N.2 1 UNK1 -0.1140 5 C3 4.3863 -1.3913 0.4676 C.cat 1 UNK1 0.3780 6 N1 5.5415 -0.7083 0.1839 N.pl3 1 UNK1 -0.1503 7 C4 6.8172 -1.1930 0.2413 C.cat 1 UNK1 0.3780 8 N2 7.8092 -0.4366 -0.0703 N.2 1 UNK1 -0.1140 9 C5 9.1738 -0.9612 -0.0090 C.3 1 UNK1 0.1093 10 C6 9.5224 -1.6084 -1.3459 C.3 1 UNK1 -0.0281 11 C7 10.1065 0.2123 0.2766 C.3 1 UNK1 -0.0281 12 N3 6.7955 -2.4969 0.6444 N.pl3 1 UNK1 -0.1829 13 C8 5.6599 -3.1826 0.9422 C.3 1 UNK1 0.2930 14 N4 4.4599 -2.7053 0.8789 N.pl3 1 UNK1 -0.1829 15 O 5.9251 -4.4556 1.3244 O.3 1 UNK1 -0.3224 16 C9 4.7865 -5.2515 1.6755 C.3 1 UNK1 0.0430 17 H 3.8096 0.2249 -1.9387 H 1 UNK1 0.0264 18 H1 2.6169 1.4978 -1.8375 H 1 UNK1 0.0264 19 H2 2.1083 -0.1723 -1.9100 H 1 UNK1 0.0264 20 H3 3.6600 1.0864 0.3309 H 1 UNK1 0.0723 21 H4 0.7954 0.1301 0.2185 H 1 UNK1 0.0264 22 H5 1.2979 1.8026 0.2756 H 1 UNK1 0.0264 23 H6 1.5943 0.7542 1.6417 H 1 UNK1 0.0264 24 H7 5.4403 0.2318 -0.0904 H 1 UNK1 0.2568 25 H8 9.2714 -1.7000 0.7588 H 1 UNK1 0.0723 26 H9 9.4304 -0.8837 -2.1277 H 1 UNK1 0.0264 27 H10 8.8534 -2.4222 -1.5334 H 1 UNK1 0.0264 28 H11 10.5278 -1.9732 -1.3142 H 1 UNK1 0.0264 29 H12 10.0030 0.9462 -0.4952 H 1 UNK1 0.0264 30 H13 11.1182 -0.1350 0.3053 H 1 UNK1 0.0264 31 H14 9.8523 0.6486 1.2200 H 1 UNK1 0.0264 32 H15 7.6552 -2.9700 0.7244 H 1 UNK1 0.2501 33 H16 4.7643 -2.6100 0.8203 H 1 UNK1 0.1421 34 H17 3.6631 -3.2371 1.1060 H 1 UNK1 0.2501 35 H18 5.1100 -6.2311 1.9594 H 1 UNK1 0.0526 36 H19 4.1283 -5.3228 0.8349 H 1 UNK1 0.0526 37 H20 4.2710 -4.7949 2.4944 H 1 UNK1 0.0526 @BOND 1 5 14 1 2 5 6 1 3 13 14 1 4 12 13 1 5 7 12 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 13 15 1 11 15 16 1 12 7 8 2 13 8 9 1 14 9 11 1 15 9 10 1 16 2 3 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 6 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 16 37 1 @MOLECULE FDBD02741 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8083 -5.5937 2.6525 C.3 1 UNK1 -0.0620 2 C1 2.4080 -4.3901 1.9409 C.3 1 UNK1 -0.0189 3 C2 3.8181 -4.6434 1.3824 C.3 1 UNK1 0.1118 4 C3 3.8321 -5.7239 0.3034 C.3 1 UNK1 -0.0278 5 N 4.2740 -3.3830 0.7873 N.2 1 UNK1 -0.1137 6 C4 5.5268 -3.0966 0.7749 C.cat 1 UNK1 0.3780 7 N1 6.5997 -3.8043 1.2374 N.pl3 1 UNK1 -0.1503 8 C5 7.9069 -3.4006 1.2207 C.cat 1 UNK1 0.3777 9 N2 8.7960 -4.1660 1.7628 N.2 1 UNK1 -0.1170 10 C6 10.1761 -3.6839 1.7698 C.3 1 UNK1 0.1015 11 C7 11.0442 -4.7451 2.4252 C.3 1 UNK1 -0.0307 12 N3 8.2635 -2.2007 0.6455 N.pl3 1 UNK1 -0.1829 13 C8 7.2605 -1.5255 0.1831 C.3 1 UNK1 0.2930 14 N4 5.9613 -1.9209 0.2378 N.pl3 1 UNK1 -0.1829 15 O 7.3988 -0.3212 -0.4255 O.3 1 UNK1 -0.3224 16 C9 8.7385 0.1574 -0.5900 C.3 1 UNK1 0.0430 17 H 0.8319 -5.3451 3.0127 H 1 UNK1 0.0231 18 H1 2.4331 -5.8687 3.4764 H 1 UNK1 0.0231 19 H2 1.7381 -6.4138 1.9688 H 1 UNK1 0.0231 20 H3 2.4604 -3.5781 2.6357 H 1 UNK1 0.0297 21 H4 1.7749 -4.1721 1.1063 H 1 UNK1 0.0297 22 H5 4.4512 -4.9792 2.1769 H 1 UNK1 0.0726 23 H6 3.2073 -5.4225 -0.5113 H 1 UNK1 0.0264 24 H7 3.4657 -6.6419 0.7132 H 1 UNK1 0.0264 25 H8 4.8330 -5.8644 -0.0477 H 1 UNK1 0.0264 26 H9 6.4142 -4.6921 1.6204 H 1 UNK1 0.2568 27 H10 10.2385 -2.7711 2.3245 H 1 UNK1 0.0690 28 H11 10.5089 -3.4987 0.7699 H 1 UNK1 0.0690 29 H12 10.7008 -4.9203 3.4234 H 1 UNK1 0.0261 30 H13 12.0597 -4.4091 2.4512 H 1 UNK1 0.0261 31 H14 10.9833 -5.6532 1.8625 H 1 UNK1 0.0261 32 H15 9.1947 -1.8859 0.5911 H 1 UNK1 0.2501 33 H16 7.9621 -2.1936 0.6374 H 1 UNK1 0.1421 34 H17 5.2838 -1.3136 -0.1382 H 1 UNK1 0.2501 35 H18 8.7198 1.1091 -1.0787 H 1 UNK1 0.0526 36 H19 9.2951 -0.5374 -1.1836 H 1 UNK1 0.0526 37 H20 9.2016 0.2581 0.3693 H 1 UNK1 0.0526 @BOND 1 6 14 1 2 6 7 1 3 13 14 1 4 12 13 1 5 8 12 1 6 7 8 1 7 1 2 1 8 2 3 1 9 3 5 1 10 5 6 2 11 13 15 1 12 15 16 1 13 8 9 2 14 9 10 1 15 10 11 1 16 3 4 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 7 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 16 37 1 @MOLECULE FDBD02742 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1014 -0.0165 -0.2315 C.3 1 UNK1 -0.0307 2 C1 2.6188 0.0360 -0.1786 C.3 1 UNK1 0.1015 3 N 3.0419 -0.3322 1.1645 N.2 1 UNK1 -0.1170 4 C2 4.2976 -0.3794 1.4349 C.cat 1 UNK1 0.3777 5 N1 5.3410 -0.1119 0.5841 N.pl3 1 UNK1 -0.1504 6 C3 6.6729 -0.1809 0.8771 C.cat 1 UNK1 0.3777 7 N2 7.5569 0.0811 -0.0223 N.2 1 UNK1 -0.1170 8 C4 8.9626 -0.0251 0.3580 C.3 1 UNK1 0.1015 9 C5 9.8149 0.3002 -0.8561 C.3 1 UNK1 -0.0307 10 N3 6.8405 -0.5504 2.1798 N.pl3 1 UNK1 -0.1829 11 C6 5.8156 -0.8128 3.0348 C.3 1 UNK1 0.2930 12 N4 4.5602 -0.7479 2.7370 N.pl3 1 UNK1 -0.1829 13 O 6.2624 -1.1617 4.2663 O.3 1 UNK1 -0.3224 14 C7 5.2493 -1.4759 5.2298 C.3 1 UNK1 0.0430 15 H 0.7692 0.2515 -1.2127 H 1 UNK1 0.0261 16 H1 0.6957 0.6697 0.4822 H 1 UNK1 0.0261 17 H2 0.7706 -1.0077 -0.0012 H 1 UNK1 0.0261 18 H3 2.9547 1.0263 -0.4051 H 1 UNK1 0.0690 19 H4 3.0364 -0.6400 -0.8952 H 1 UNK1 0.0690 20 H5 5.1045 0.1578 -0.3327 H 1 UNK1 0.2568 21 H6 9.1726 -1.0202 0.6905 H 1 UNK1 0.0690 22 H7 9.1804 0.6572 1.1529 H 1 UNK1 0.0690 23 H8 9.5897 -0.3872 -1.6445 H 1 UNK1 0.0261 24 H9 10.8500 0.2193 -0.5973 H 1 UNK1 0.0261 25 H10 9.6056 1.2977 -1.1819 H 1 UNK1 0.0261 26 H11 7.7600 -0.6321 2.5221 H 1 UNK1 0.2501 27 H12 4.8440 -0.6887 2.6042 H 1 UNK1 0.1421 28 H13 3.8483 -0.9457 3.3876 H 1 UNK1 0.2501 29 H14 5.7100 -1.7357 6.1599 H 1 UNK1 0.0526 30 H15 4.6661 -2.3011 4.8779 H 1 UNK1 0.0526 31 H16 4.6154 -0.6256 5.3710 H 1 UNK1 0.0526 @BOND 1 4 12 1 2 4 5 1 3 11 12 1 4 10 11 1 5 6 10 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 11 13 1 11 13 14 1 12 6 7 2 13 7 8 1 14 8 9 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD02743 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4332 0.2066 -0.4606 C.3 1 UNK1 -0.0454 2 C1 2.9494 0.1222 -0.4131 C.3 1 UNK1 0.0405 3 N 3.4591 0.2254 -1.7781 N.2 1 UNK1 -0.2501 4 C2 4.7333 0.1246 -1.9375 C.ar 1 UNK1 0.2376 5 N1 5.5513 -0.0699 -0.8445 N.ar 1 UNK1 -0.2571 6 C3 6.8239 -0.0905 -1.0767 C.ar 1 UNK1 0.3574 7 N2 7.2917 0.0571 -2.3364 N.ar 1 UNK1 -0.1258 8 C4 6.4350 0.1864 -3.3738 C.ar 1 UNK1 0.4851 9 N3 5.1540 0.2298 -3.2424 N.ar 1 UNK1 -0.1142 10 O 7.0662 0.2578 -4.5700 O.3 1 UNK1 -0.4311 11 C5 6.2183 0.4065 -5.7160 C.3 1 UNK1 0.0862 12 N4 7.7976 -0.2599 -0.1293 N.pl3 1 UNK1 -0.2711 13 C6 7.5384 -0.3407 1.3181 C.3 1 UNK1 0.0302 14 C7 6.6581 -1.5541 1.6507 C.3 1 UNK1 -0.0441 15 C8 8.8961 -0.5322 2.0215 C.3 1 UNK1 -0.0441 16 C9 6.9077 0.9615 1.8302 C.3 1 UNK1 -0.0441 17 H 1.0406 0.1327 0.5320 H 1 UNK1 0.0247 18 H1 1.0498 -0.5953 -1.0564 H 1 UNK1 0.0247 19 H2 1.1413 1.1418 -0.8909 H 1 UNK1 0.0247 20 H3 3.2462 -0.8129 0.0139 H 1 UNK1 0.0506 21 H4 3.3434 0.9150 0.1878 H 1 UNK1 0.0506 22 H5 5.1870 -0.1867 0.0626 H 1 UNK1 0.1758 23 H6 8.2626 0.0705 -2.4992 H 1 UNK1 0.4614 24 H7 6.8188 0.4519 -6.6005 H 1 UNK1 0.0662 25 H8 5.6496 1.3082 -5.6243 H 1 UNK1 0.0662 26 H9 5.5535 -0.4296 -5.7787 H 1 UNK1 0.0662 27 H10 8.7306 -0.3323 -0.4352 H 1 UNK1 0.1536 28 H11 5.7067 -1.4461 1.1732 H 1 UNK1 0.0250 29 H12 6.5206 -1.6153 2.7101 H 1 UNK1 0.0250 30 H13 7.1336 -2.4464 1.3006 H 1 UNK1 0.0250 31 H14 9.5305 0.3020 1.8055 H 1 UNK1 0.0250 32 H15 9.3568 -1.4313 1.6689 H 1 UNK1 0.0250 33 H16 8.7438 -0.6002 3.0784 H 1 UNK1 0.0250 34 H17 7.5430 1.7865 1.5838 H 1 UNK1 0.0250 35 H18 6.7897 0.9070 2.8923 H 1 UNK1 0.0250 36 H19 5.9508 1.0988 1.3716 H 1 UNK1 0.0250 @BOND 1 4 9 ar 2 4 5 ar 3 8 9 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 3 4 2 10 6 12 1 11 12 13 1 12 13 16 1 13 13 15 1 14 13 14 1 15 8 10 1 16 10 11 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 5 22 1 23 7 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE FDBD02744 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5503 -0.6527 0.4917 C.3 1 UNK1 -0.0307 2 C1 3.0422 -0.4101 0.3401 C.3 1 UNK1 0.1015 3 N 3.2433 0.9808 -0.0384 N.2 1 UNK1 -0.1171 4 C2 4.4408 1.4176 -0.2031 C.cat 1 UNK1 0.3766 5 N1 5.6081 0.7125 -0.0636 N.pl3 1 UNK1 -0.1504 6 C3 6.8767 1.1862 -0.2359 C.cat 1 UNK1 0.3768 7 N2 7.8854 0.4075 -0.0700 N.2 1 UNK1 -0.1140 8 C4 9.2436 0.9154 -0.2634 C.3 1 UNK1 0.1093 9 C5 9.7562 1.4959 1.0504 C.3 1 UNK1 -0.0281 10 C6 10.1152 -0.2567 -0.7067 C.3 1 UNK1 -0.0281 11 N3 6.8315 2.5073 -0.5767 N.pl3 1 UNK1 -0.1978 12 C7 5.6800 3.2246 -0.7249 C.3 1 UNK1 0.2293 13 N4 4.4899 2.7478 -0.5573 N.pl3 1 UNK1 -0.1978 14 S 5.9222 4.8986 -1.1745 S.3 1 UNK1 -0.0908 15 C8 4.2084 5.4614 -1.2941 C.3 1 UNK1 -0.0122 16 H 1.3812 -1.6719 0.7703 H 1 UNK1 0.0261 17 H1 1.0599 -0.4509 -0.4376 H 1 UNK1 0.0261 18 H2 1.1590 -0.0062 1.2492 H 1 UNK1 0.0261 19 H3 3.4378 -1.0523 -0.4188 H 1 UNK1 0.0690 20 H4 3.5448 -0.6176 1.2617 H 1 UNK1 0.0690 21 H5 5.5225 -0.2356 0.1873 H 1 UNK1 0.2568 22 H6 9.2660 1.6880 -1.0033 H 1 UNK1 0.0723 23 H7 9.7418 0.7376 1.8051 H 1 UNK1 0.0264 24 H8 9.1287 2.3092 1.3499 H 1 UNK1 0.0264 25 H9 10.7578 1.8483 0.9179 H 1 UNK1 0.0264 26 H10 10.0869 -1.0240 0.0385 H 1 UNK1 0.0264 27 H11 11.1233 0.0775 -0.8364 H 1 UNK1 0.0264 28 H12 9.7463 -0.6452 -1.6329 H 1 UNK1 0.0264 29 H13 7.6859 2.9733 -0.7254 H 1 UNK1 0.2485 30 H14 4.9424 2.4823 -0.5017 H 1 UNK1 0.1198 31 H15 3.6795 3.2945 -0.6741 H 1 UNK1 0.2485 32 H16 4.1909 6.4954 -1.5689 H 1 UNK1 0.0342 33 H17 3.7248 5.3355 -0.3479 H 1 UNK1 0.0342 34 H18 3.6951 4.8864 -2.0363 H 1 UNK1 0.0342 @BOND 1 4 13 1 2 4 5 1 3 12 13 1 4 11 12 1 5 6 11 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 12 14 1 11 14 15 1 12 6 7 2 13 7 8 1 14 8 10 1 15 8 9 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD02745 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8046 -0.7532 0.0214 C.3 1 LIG1 -0.0427 2 H 1.0633 -0.0208 0.2643 H 1 LIG1 0.0250 3 H 1.5067 -1.2838 -0.8587 H 1 LIG1 0.0250 4 H 1.9068 -1.4407 0.8349 H 1 LIG1 0.0250 5 C 3.1416 -0.0601 -0.2302 C.3 1 LIG1 0.0532 6 H 3.8887 -0.7841 -0.4806 H 1 LIG1 0.0541 7 C 3.0201 0.9266 -1.3879 C.3 1 LIG1 -0.0427 8 H 3.9614 1.4109 -1.5441 H 1 LIG1 0.0250 9 H 2.7376 0.4012 -2.2762 H 1 LIG1 0.0250 10 H 2.2762 1.6596 -1.1552 H 1 LIG1 0.0250 11 N 3.4971 0.6683 0.9884 N.2 1 LIG1 -0.2027 12 C 4.7321 0.8503 1.2837 C.ar 1 LIG1 0.4130 13 N 5.7213 0.3680 0.4557 N.ar 1 LIG1 -0.1210 14 H 5.5170 -0.1185 -0.3755 H 1 LIG1 0.4623 15 C 6.9361 0.5946 0.8392 C.ar 1 LIG1 0.4134 16 H 7.7249 0.2579 0.2653 H 1 LIG1 0.2226 17 N 7.1812 1.2693 1.9863 N.ar 1 LIG1 -0.1323 18 H 8.1123 1.4273 2.2645 H 1 LIG1 0.4612 19 C 6.1731 1.7293 2.7556 C.ar 1 LIG1 0.3507 20 S 6.6526 2.5909 4.1940 S.3 1 LIG1 -0.0381 21 C 5.0380 3.0660 4.8538 C.3 1 LIG1 -0.0064 22 H 4.5258 3.6753 4.1388 H 1 LIG1 0.0346 23 H 4.4610 2.1870 5.0519 H 1 LIG1 0.0346 24 H 5.1716 3.6169 5.7613 H 1 LIG1 0.0346 25 N 4.9355 1.5472 2.4510 N.ar 1 LIG1 -0.0986 @BOND 1 12 25 ar 2 12 13 ar 3 19 25 ar 4 17 19 ar 5 15 17 ar 6 13 15 ar 7 1 5 1 8 5 11 1 9 11 12 2 10 19 20 1 11 20 21 1 12 5 7 1 13 1 4 1 14 1 3 1 15 1 2 1 16 5 6 1 17 7 10 1 18 7 9 1 19 7 8 1 20 13 14 1 21 15 16 1 22 17 18 1 23 21 24 1 24 21 23 1 25 21 22 1 @MOLECULE FDBD02746 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5740 -0.0418 0.9996 C.3 1 UNK1 -0.0281 2 C1 2.9382 -0.4057 0.4196 C.3 1 UNK1 0.1093 3 C2 2.8957 -1.7892 -0.2203 C.3 1 UNK1 -0.0281 4 N 3.2632 0.5878 -0.6041 N.2 1 UNK1 -0.1140 5 C3 4.4911 0.8802 -0.8441 C.cat 1 UNK1 0.3768 6 N1 5.6412 0.3982 -0.2870 N.pl3 1 UNK1 -0.1504 7 C4 6.9168 0.7779 -0.6036 C.cat 1 UNK1 0.3763 8 N2 7.9042 0.2332 0.0272 N.2 1 UNK1 -0.1202 9 C5 9.2446 0.6745 -0.3416 C.3 1 UNK1 0.0936 10 N3 7.1437 1.7243 -1.5781 N.pl3 1 UNK1 -0.1978 11 C6 6.0676 2.1924 -2.1278 C.3 1 UNK1 0.2293 12 N4 4.8037 1.8080 -1.7937 N.pl3 1 UNK1 -0.1978 13 S 6.1567 3.3999 -3.3907 S.3 1 UNK1 -0.0908 14 C7 7.9452 3.5912 -3.5520 C.3 1 UNK1 -0.0122 15 H 1.6231 0.9305 1.4436 H 1 UNK1 0.0264 16 H1 1.2996 -0.7602 1.7436 H 1 UNK1 0.0264 17 H2 0.8430 -0.0406 0.2182 H 1 UNK1 0.0264 18 H3 3.6735 -0.4164 1.1968 H 1 UNK1 0.0723 19 H4 2.1647 -1.7985 -1.0016 H 1 UNK1 0.0264 20 H5 2.6358 -2.5167 0.5200 H 1 UNK1 0.0264 21 H6 3.8568 -2.0231 -0.6283 H 1 UNK1 0.0264 22 H7 5.5426 -0.2896 0.4105 H 1 UNK1 0.2568 23 H8 9.9674 0.1515 0.2491 H 1 UNK1 0.0656 24 H9 9.3346 1.7262 -0.1666 H 1 UNK1 0.0656 25 H10 9.4151 0.4695 -1.3778 H 1 UNK1 0.0656 26 H11 8.0468 2.0201 -1.8353 H 1 UNK1 0.2485 27 H12 6.6549 1.5966 -1.4607 H 1 UNK1 0.1198 28 H13 4.0578 2.2333 -2.2754 H 1 UNK1 0.2485 29 H14 8.1595 4.3174 -4.3080 H 1 UNK1 0.0342 30 H15 8.3811 2.6529 -3.8250 H 1 UNK1 0.0342 31 H16 8.3547 3.9166 -2.6186 H 1 UNK1 0.0342 @BOND 1 5 12 1 2 5 6 1 3 11 12 1 4 10 11 1 5 7 10 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 11 13 1 11 13 14 1 12 7 8 2 13 8 9 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 6 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD02747 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9148 2.0642 -0.0297 C.3 1 UNK1 -0.0307 2 C1 2.7420 0.6455 0.4842 C.3 1 UNK1 0.1015 3 N 2.8924 -0.3072 -0.6062 N.2 1 UNK1 -0.1171 4 C2 4.0505 -0.7375 -0.9548 C.cat 1 UNK1 0.3766 5 N1 5.2662 -0.3945 -0.4190 N.pl3 1 UNK1 -0.1504 6 C3 6.4959 -0.7869 -0.8645 C.cat 1 UNK1 0.3768 7 N2 7.5664 -0.3153 -0.3291 N.2 1 UNK1 -0.1135 8 C4 8.8789 -0.7043 -0.8649 C.3 1 UNK1 0.1144 9 C5 9.1755 0.1967 -2.0680 C.3 1 UNK1 -0.0276 10 C6 9.9294 -0.5445 0.2655 C.3 1 UNK1 -0.0099 11 C7 9.6544 -1.5272 1.4112 C.3 1 UNK1 -0.0594 12 C8 11.3630 -0.7535 -0.2344 C.3 1 UNK1 -0.0594 13 N3 6.3499 -1.6585 -1.9043 N.pl3 1 UNK1 -0.1978 14 C9 5.1504 -2.0407 -2.4275 C.3 1 UNK1 0.2293 15 N4 4.0000 -1.6291 -2.0052 N.pl3 1 UNK1 -0.1978 16 S 5.2759 -3.1642 -3.7631 S.3 1 UNK1 -0.0908 17 C10 3.5473 -3.2666 -4.2775 C.3 1 UNK1 -0.0122 18 H 2.8019 2.7534 0.7809 H 1 UNK1 0.0261 19 H1 2.1744 2.2661 -0.7753 H 1 UNK1 0.0261 20 H2 3.8898 2.1725 -0.4568 H 1 UNK1 0.0261 21 H3 1.7670 0.5412 0.9124 H 1 UNK1 0.0690 22 H4 3.4895 0.4493 1.2242 H 1 UNK1 0.0690 23 H5 5.2502 0.1960 0.3686 H 1 UNK1 0.2568 24 H6 8.9025 -1.7225 -1.1929 H 1 UNK1 0.0729 25 H7 9.1564 1.2211 -1.7597 H 1 UNK1 0.0264 26 H8 8.4349 0.0378 -2.8238 H 1 UNK1 0.0264 27 H9 10.1423 -0.0396 -2.4608 H 1 UNK1 0.0264 28 H10 9.8390 0.4618 0.6178 H 1 UNK1 0.0330 29 H11 9.7468 -2.5303 1.0506 H 1 UNK1 0.0233 30 H12 8.6635 -1.3721 1.7840 H 1 UNK1 0.0233 31 H13 10.3611 -1.3645 2.1980 H 1 UNK1 0.0233 32 H14 11.4736 -1.7560 -0.5916 H 1 UNK1 0.0233 33 H15 12.0492 -0.5833 0.5688 H 1 UNK1 0.0233 34 H16 11.5671 -0.0671 -1.0294 H 1 UNK1 0.0233 35 H17 7.1662 -2.0370 -2.3038 H 1 UNK1 0.2485 36 H18 4.4335 -1.5370 -1.8133 H 1 UNK1 0.1198 37 H19 3.1515 -1.9298 -2.4038 H 1 UNK1 0.2485 38 H20 3.4615 -3.9352 -5.1085 H 1 UNK1 0.0342 39 H21 3.2023 -2.2952 -4.5642 H 1 UNK1 0.0342 40 H22 2.9542 -3.6301 -3.4645 H 1 UNK1 0.0342 @BOND 1 4 15 1 2 4 5 1 3 14 15 1 4 13 14 1 5 6 13 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 14 16 1 11 16 17 1 12 6 7 2 13 7 8 1 14 8 10 1 15 10 12 1 16 10 11 1 17 8 9 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 5 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 15 37 1 38 17 38 1 39 17 39 1 40 17 40 1 @MOLECULE FDBD02748 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3781 1.0639 -1.0534 C.3 1 UNK1 -0.0281 2 C1 2.5543 0.3099 0.2608 C.3 1 UNK1 0.1093 3 C2 1.2511 0.2973 1.0535 C.3 1 UNK1 -0.0281 4 N 2.9157 -1.0793 -0.0292 N.2 1 UNK1 -0.1140 5 C3 4.1546 -1.4008 -0.1392 C.cat 1 UNK1 0.3768 6 N1 5.2754 -0.6295 -0.0304 N.pl3 1 UNK1 -0.1504 7 C4 6.5673 -1.0510 -0.1694 C.cat 1 UNK1 0.3766 8 N2 7.5086 -0.1767 -0.0414 N.2 1 UNK1 -0.1167 9 C5 8.8897 -0.6226 -0.2117 C.3 1 UNK1 0.1064 10 C6 9.8184 0.5616 0.0488 C.3 1 UNK1 0.0048 11 C7 9.5662 1.7210 -0.9088 C.3 1 UNK1 0.0503 12 O 10.5138 2.7554 -0.6332 O.3 1 UNK1 -0.3829 13 C8 10.2629 3.9111 -1.4224 C.3 1 UNK1 0.0364 14 N3 6.8536 -2.3689 -0.4416 N.pl3 1 UNK1 -0.1978 15 C9 5.8036 -3.1250 -0.5471 C.3 1 UNK1 0.2293 16 N4 4.5196 -2.6859 -0.4119 N.pl3 1 UNK1 -0.1978 17 S 5.9615 -4.8308 -0.8957 S.3 1 UNK1 -0.0908 18 C10 7.6345 -5.1358 -0.2904 C.3 1 UNK1 -0.0122 19 H 3.3021 1.0609 -1.5930 H 1 UNK1 0.0264 20 H1 2.0875 2.0733 -0.8493 H 1 UNK1 0.0264 21 H2 1.6211 0.5865 -1.6398 H 1 UNK1 0.0264 22 H3 3.3172 0.7980 0.8305 H 1 UNK1 0.0723 23 H4 0.4903 -0.1913 0.4813 H 1 UNK1 0.0264 24 H5 0.9504 1.3029 1.2616 H 1 UNK1 0.0264 25 H6 1.3984 -0.2285 1.9737 H 1 UNK1 0.0264 26 H7 5.1393 0.3252 0.1679 H 1 UNK1 0.2568 27 H8 9.0327 -0.9804 -1.2099 H 1 UNK1 0.0693 28 H9 9.1057 -1.4150 0.4741 H 1 UNK1 0.0693 29 H10 10.8311 0.2356 -0.0658 H 1 UNK1 0.0319 30 H11 9.6288 0.9121 1.0418 H 1 UNK1 0.0319 31 H12 8.5735 2.0949 -0.7684 H 1 UNK1 0.0561 32 H13 9.6719 1.3888 -1.9204 H 1 UNK1 0.0561 33 H14 10.9875 4.6641 -1.1926 H 1 UNK1 0.0523 34 H15 9.2824 4.2827 -1.2091 H 1 UNK1 0.0523 35 H16 10.3299 3.6563 -2.4594 H 1 UNK1 0.0523 36 H17 7.7719 -2.7079 -0.5469 H 1 UNK1 0.2485 37 H18 6.3365 -2.2284 -0.3083 H 1 UNK1 0.1198 38 H19 3.7997 -3.3488 -0.5197 H 1 UNK1 0.2485 39 H20 7.8849 -6.1656 -0.4379 H 1 UNK1 0.0342 40 H21 7.6845 -4.9024 0.7526 H 1 UNK1 0.0342 41 H22 8.3258 -4.5202 -0.8272 H 1 UNK1 0.0342 @BOND 1 5 16 1 2 5 6 1 3 15 16 1 4 14 15 1 5 7 14 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 15 17 1 11 17 18 1 12 7 8 2 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 2 3 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 6 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 15 37 1 38 16 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD02749 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8708 -0.0028 -1.8016 C.3 1 UNK1 -0.0281 2 C1 2.8897 0.4229 -0.3373 C.3 1 UNK1 0.1093 3 C2 1.5315 0.9922 0.0673 C.3 1 UNK1 -0.0281 4 N 3.1479 -0.7362 0.5113 N.2 1 UNK1 -0.1140 5 C3 4.3453 -1.1279 0.7562 C.cat 1 UNK1 0.3768 6 N1 5.5140 -0.5945 0.2769 N.pl3 1 UNK1 -0.1504 7 C4 6.7826 -1.0098 0.5614 C.cat 1 UNK1 0.3768 8 N2 7.7916 -0.4190 0.0278 N.2 1 UNK1 -0.1140 9 C5 9.1497 -0.8686 0.3332 C.3 1 UNK1 0.1093 10 C6 10.0128 -0.6093 -0.8985 C.3 1 UNK1 -0.0281 11 C7 9.6746 -0.0858 1.5320 C.3 1 UNK1 -0.0281 12 N3 6.7373 -2.0592 1.4328 N.pl3 1 UNK1 -0.1978 13 C8 5.5859 -2.6166 1.9063 C.3 1 UNK1 0.2293 14 N4 4.3954 -2.2109 1.6077 N.pl3 1 UNK1 -0.1978 15 S 5.8333 -3.9720 2.9858 S.3 1 UNK1 -0.0908 16 C9 4.1238 -4.4715 3.2920 C.3 1 UNK1 -0.0122 17 H 3.8277 -0.3991 -2.0702 H 1 UNK1 0.0264 18 H1 2.6503 0.8446 -2.4166 H 1 UNK1 0.0264 19 H2 2.1211 -0.7526 -1.9454 H 1 UNK1 0.0264 20 H3 3.6542 1.1618 -0.2172 H 1 UNK1 0.0723 21 H4 0.7787 0.2423 -0.0583 H 1 UNK1 0.0264 22 H5 1.3006 1.8360 -0.5488 H 1 UNK1 0.0264 23 H6 1.5636 1.2972 1.0924 H 1 UNK1 0.0264 24 H7 5.4290 0.1696 -0.3381 H 1 UNK1 0.2568 25 H8 9.1693 -1.9108 0.5748 H 1 UNK1 0.0723 26 H9 9.9904 0.4336 -1.1366 H 1 UNK1 0.0264 27 H10 9.6327 -1.1721 -1.7253 H 1 UNK1 0.0264 28 H11 11.0205 -0.9076 -0.6971 H 1 UNK1 0.0264 29 H12 9.6621 0.9604 1.3080 H 1 UNK1 0.0264 30 H13 10.6768 -0.3926 1.7472 H 1 UNK1 0.0264 31 H14 9.0531 -0.2760 2.3820 H 1 UNK1 0.0264 32 H15 7.5921 -2.4390 1.7399 H 1 UNK1 0.2485 33 H16 4.8304 -2.0088 1.4539 H 1 UNK1 0.1198 34 H17 3.5849 -2.6431 1.9620 H 1 UNK1 0.2485 35 H18 4.1110 -5.3125 3.9534 H 1 UNK1 0.0342 36 H19 3.6590 -4.7388 2.3660 H 1 UNK1 0.0342 37 H20 3.5892 -3.6589 3.7379 H 1 UNK1 0.0342 @BOND 1 5 14 1 2 5 6 1 3 13 14 1 4 12 13 1 5 7 12 1 6 6 7 1 7 1 2 1 8 2 4 1 9 4 5 2 10 13 15 1 11 15 16 1 12 7 8 2 13 8 9 1 14 9 11 1 15 9 10 1 16 2 3 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 6 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 16 37 1 @MOLECULE FDBD02750 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5070 -0.1873 0.3904 C.3 1 UNK1 -0.0307 2 C1 3.0154 -0.1905 0.2151 C.3 1 UNK1 0.1015 3 N 3.3526 0.6816 -0.9018 N.2 1 UNK1 -0.1171 4 C2 4.5915 0.8772 -1.1841 C.cat 1 UNK1 0.3766 5 N1 5.6796 0.3454 -0.5416 N.pl3 1 UNK1 -0.1504 6 C3 6.9921 0.5732 -0.8319 C.cat 1 UNK1 0.3766 7 N2 7.9182 0.0163 -0.1330 N.2 1 UNK1 -0.1171 8 C4 9.3061 0.3010 -0.4805 C.3 1 UNK1 0.1015 9 C5 10.2019 -0.4375 0.4991 C.3 1 UNK1 -0.0307 10 N3 7.0906 1.4212 -1.8963 N.pl3 1 UNK1 -0.1978 11 C6 6.0197 1.9515 -2.5568 C.3 1 UNK1 0.2293 12 N4 4.7830 1.7230 -2.2550 N.pl3 1 UNK1 -0.1978 13 S 6.4415 3.0016 -3.8921 S.3 1 UNK1 -0.0908 14 C7 4.7980 3.4617 -4.4875 C.3 1 UNK1 -0.0122 15 H 1.2416 -0.8241 1.2083 H 1 UNK1 0.0261 16 H1 1.0431 -0.5448 -0.5051 H 1 UNK1 0.0261 17 H2 1.1734 0.8093 0.5915 H 1 UNK1 0.0261 18 H3 3.3530 -1.1852 0.0111 H 1 UNK1 0.0690 19 H4 3.4891 0.1585 1.1088 H 1 UNK1 0.0690 20 H5 5.4937 -0.2650 0.2081 H 1 UNK1 0.2568 21 H6 9.4874 1.3535 -0.4145 H 1 UNK1 0.0690 22 H7 9.5097 -0.0191 -1.4810 H 1 UNK1 0.0690 23 H8 9.9888 -0.1088 1.4948 H 1 UNK1 0.0261 24 H9 11.2267 -0.2344 0.2681 H 1 UNK1 0.0261 25 H10 10.0212 -1.4895 0.4244 H 1 UNK1 0.0261 26 H11 7.9917 1.6664 -2.2081 H 1 UNK1 0.2485 27 H12 5.1977 1.5364 -2.0119 H 1 UNK1 0.1198 28 H13 4.0342 2.1235 -2.7532 H 1 UNK1 0.2485 29 H14 4.8936 4.1200 -5.3256 H 1 UNK1 0.0342 30 H15 4.2607 3.9559 -3.7052 H 1 UNK1 0.0342 31 H16 4.2668 2.5815 -4.7841 H 1 UNK1 0.0342 @BOND 1 4 12 1 2 4 5 1 3 11 12 1 4 10 11 1 5 6 10 1 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 2 10 11 13 1 11 13 14 1 12 6 7 2 13 7 8 1 14 8 9 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD02751 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2968 -0.2501 -0.5376 C.3 1 UNK1 -0.0454 2 C1 3.7458 -0.4060 -0.1095 C.3 1 UNK1 0.0405 3 N 3.7728 -1.1066 1.1717 N.2 1 UNK1 -0.2501 4 C2 4.9263 -1.3521 1.6830 C.ar 1 UNK1 0.2350 5 N1 6.0737 -0.9607 1.0225 N.ar 1 UNK1 -0.2573 6 C3 7.1911 -1.2819 1.5861 C.ar 1 UNK1 0.3553 7 N2 7.2016 -1.9466 2.7647 N.ar 1 UNK1 -0.1535 8 C4 6.0432 -2.2835 3.3802 C.ar 1 UNK1 0.3453 9 N3 4.8841 -2.0196 2.8855 N.ar 1 UNK1 -0.1441 10 S 6.2172 -3.1074 4.9094 S.3 1 UNK1 -0.0383 11 C5 4.6185 -3.9442 4.9985 C.3 1 UNK1 -0.0064 12 N4 8.4420 -1.0179 1.0971 N.pl3 1 UNK1 -0.2712 13 C6 8.7166 -0.4243 -0.2206 C.3 1 UNK1 0.0302 14 C7 8.1284 0.9890 -0.3198 C.3 1 UNK1 -0.0441 15 C8 10.2476 -0.3190 -0.3623 C.3 1 UNK1 -0.0441 16 C9 8.1844 -1.3252 -1.3426 C.3 1 UNK1 -0.0441 17 H 2.2553 0.2620 -1.4762 H 1 UNK1 0.0247 18 H1 1.7656 0.3141 0.2003 H 1 UNK1 0.0247 19 H2 1.8487 -1.2165 -0.6384 H 1 UNK1 0.0247 20 H3 4.1977 0.5582 -0.0042 H 1 UNK1 0.0506 21 H4 4.2897 -0.9614 -0.8448 H 1 UNK1 0.0506 22 H5 6.0423 -0.4659 0.1720 H 1 UNK1 0.1758 23 H6 8.0612 -2.1881 3.1795 H 1 UNK1 0.4586 24 H7 4.5624 -4.5105 5.9046 H 1 UNK1 0.0346 25 H8 4.5124 -4.6009 4.1604 H 1 UNK1 0.0346 26 H9 3.8339 -3.2169 4.9833 H 1 UNK1 0.0346 27 H10 9.2126 -1.2411 1.6677 H 1 UNK1 0.1536 28 H11 7.0638 0.9398 -0.2238 H 1 UNK1 0.0250 29 H12 8.3817 1.4150 -1.2681 H 1 UNK1 0.0250 30 H13 8.5294 1.5980 0.4633 H 1 UNK1 0.0250 31 H14 10.6799 -1.2955 -0.2960 H 1 UNK1 0.0250 32 H15 10.6367 0.2973 0.4210 H 1 UNK1 0.0250 33 H16 10.4891 0.1143 -1.3104 H 1 UNK1 0.0250 34 H17 8.6107 -2.3020 -1.2482 H 1 UNK1 0.0250 35 H18 8.4523 -0.9093 -2.2913 H 1 UNK1 0.0250 36 H19 7.1189 -1.3926 -1.2708 H 1 UNK1 0.0250 @BOND 1 4 9 ar 2 4 5 ar 3 8 9 ar 4 7 8 ar 5 6 7 ar 6 5 6 ar 7 1 2 1 8 2 3 1 9 3 4 2 10 6 12 1 11 12 13 1 12 13 16 1 13 13 15 1 14 13 14 1 15 8 10 1 16 10 11 1 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 5 22 1 23 7 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE FDBD02752 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7078 2.7889 1.6609 C.3 1 UNK1 -0.0520 2 C1 2.2091 2.7062 1.4482 C.3 1 UNK1 0.0448 3 S 2.7306 0.9691 1.3462 S.3 1 UNK1 0.1771 4 C2 4.4648 1.1535 1.1181 C.3 1 UNK1 0.5649 5 N 4.9755 2.3309 1.1222 N.am 1 UNK1 -0.0130 6 C3 6.3210 2.4847 0.9703 C.2 1 UNK1 0.5318 7 O 6.8158 3.6056 1.0545 O.2 1 UNK1 -0.1944 8 N1 7.1054 1.3669 0.7424 N.am 1 UNK1 -0.0126 9 C4 8.5481 1.5391 0.5651 C.3 1 UNK1 0.1639 10 C5 9.0229 1.6927 -0.9105 C.3 1 UNK1 0.0216 11 C6 8.6928 0.4446 -1.7454 C.3 1 UNK1 -0.0543 12 C7 8.3982 2.9235 -1.5877 C.3 1 UNK1 -0.0543 13 C8 10.5543 1.8748 -0.8965 C.3 1 UNK1 -0.0543 14 C9 6.5872 0.0920 0.8116 C.2 1 UNK1 0.7384 15 O1 7.2838 -0.9270 0.7615 O.2 1 UNK1 -0.1477 16 N2 5.2129 0.0063 0.9713 N.am 1 UNK1 0.2333 17 N3 4.6272 -1.3029 0.9835 N.3 1 UNK1 -0.1182 18 H 0.4119 3.8155 1.7195 H 1 UNK1 0.0239 19 H1 0.4486 2.2905 2.5716 H 1 UNK1 0.0239 20 H2 0.2051 2.3190 0.8416 H 1 UNK1 0.0239 21 H3 2.7092 3.1782 2.2680 H 1 UNK1 0.0417 22 H4 2.4610 3.2017 0.5339 H 1 UNK1 0.0417 23 H5 4.3975 3.1199 1.2346 H 1 UNK1 0.2179 24 H6 9.0370 0.6838 0.9825 H 1 UNK1 0.1034 25 H7 8.7992 2.4571 1.0542 H 1 UNK1 0.1034 26 H8 9.1235 -0.4185 -1.2822 H 1 UNK1 0.0237 27 H9 9.0941 0.5582 -2.7308 H 1 UNK1 0.0237 28 H10 7.6311 0.3254 -1.8043 H 1 UNK1 0.0237 29 H11 8.6223 3.7984 -1.0140 H 1 UNK1 0.0237 30 H12 7.3372 2.7979 -1.6470 H 1 UNK1 0.0237 31 H13 8.8003 3.0307 -2.5735 H 1 UNK1 0.0237 32 H14 10.8053 2.7401 -0.3193 H 1 UNK1 0.0237 33 H15 10.9078 1.9997 -1.8987 H 1 UNK1 0.0237 34 H16 11.0122 1.0109 -0.4618 H 1 UNK1 0.0237 35 H17 3.6544 -1.4060 1.0947 H 1 UNK1 0.2160 36 H18 5.1979 -2.0985 0.8807 H 1 UNK1 0.2160 @BOND 1 4 16 1 2 4 5 1 3 14 16 am 4 8 14 am 5 6 8 am 6 5 6 am 7 1 2 1 8 2 3 1 9 3 4 1 10 14 15 2 11 8 9 1 12 9 10 1 13 10 13 1 14 10 12 1 15 10 11 1 16 6 7 2 17 16 17 1 18 1 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 5 23 1 24 9 24 1 25 9 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 17 35 1 36 17 36 1 @MOLECULE FDBD02753 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2289 0.1343 -1.4939 C.3 1 UNK1 -0.0543 2 C1 2.5179 0.9336 -1.2477 C.3 1 UNK1 0.0141 3 C2 3.6039 -0.0641 -0.7876 C.3 1 UNK1 -0.0543 4 C3 3.0092 1.5898 -2.5465 C.3 1 UNK1 -0.0543 5 C4 2.2834 2.0050 -0.1607 C.2 1 UNK1 0.1628 6 C5 1.2183 3.0591 -0.3797 C.2 1 UNK1 0.3264 7 O 0.6242 3.1265 -1.4491 O.2 1 UNK1 -0.2500 8 N 0.9976 3.8959 0.6903 N.am 1 UNK1 -0.1580 9 C6 -0.1149 4.8262 0.5943 C.3 1 UNK1 0.0576 10 C7 1.8250 3.8442 1.7932 C.2 1 UNK1 0.4035 11 N1 2.7616 2.9468 1.9072 N.2 1 UNK1 0.0415 12 N2 2.9850 1.9870 0.9294 N.2 1 UNK1 -0.0687 13 N3 1.6374 4.7769 2.8099 N.pl3 1 UNK1 -0.2280 14 C8 2.0654 6.1545 2.5536 C.3 1 UNK1 0.0491 15 C9 1.9544 4.3445 4.1751 C.3 1 UNK1 0.0491 16 H 0.4535 0.7980 -1.8151 H 1 UNK1 0.0239 17 H1 0.9310 -0.3501 -0.5875 H 1 UNK1 0.0239 18 H2 1.4046 -0.6016 -2.2505 H 1 UNK1 0.0239 19 H3 3.2906 -0.5396 0.1183 H 1 UNK1 0.0239 20 H4 4.5207 0.4605 -0.6165 H 1 UNK1 0.0239 21 H5 3.7526 -0.8042 -1.5459 H 1 UNK1 0.0239 22 H6 2.2766 2.2888 -2.8922 H 1 UNK1 0.0239 23 H7 3.1626 0.8366 -3.2908 H 1 UNK1 0.0239 24 H8 3.9307 2.1012 -2.3613 H 1 UNK1 0.0239 25 H9 -0.1695 5.4105 1.4890 H 1 UNK1 0.0602 26 H10 -1.0265 4.2803 0.4687 H 1 UNK1 0.0602 27 H11 0.0323 5.4727 -0.2455 H 1 UNK1 0.0602 28 H12 1.8143 6.4250 1.5493 H 1 UNK1 0.0597 29 H13 3.1241 6.2302 2.6893 H 1 UNK1 0.0597 30 H14 1.5704 6.8144 3.2351 H 1 UNK1 0.0597 31 H15 1.6246 3.3363 4.3155 H 1 UNK1 0.0597 32 H16 1.4581 4.9830 4.8758 H 1 UNK1 0.0597 33 H17 3.0117 4.3987 4.3300 H 1 UNK1 0.0597 @BOND 1 5 12 2 2 5 6 1 3 11 12 1 4 10 11 2 5 8 10 1 6 6 8 am 7 1 2 1 8 2 5 1 9 10 13 1 10 13 15 1 11 13 14 1 12 8 9 1 13 6 7 2 14 2 4 1 15 2 3 1 16 1 16 1 17 1 17 1 18 1 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 4 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE FDBD02754 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4364 -0.9937 0.3503 C.3 1 UNK1 -0.0520 2 C1 2.9157 -0.7214 0.5599 C.3 1 UNK1 0.0451 3 S 3.1449 0.9166 1.3115 S.3 1 UNK1 0.1823 4 C2 4.9011 0.9800 1.3771 C.2 1 UNK1 0.5987 5 N 5.5687 -0.1220 1.4797 N.2 1 UNK1 0.1187 6 N1 6.9615 -0.1035 1.5360 N.2 1 UNK1 -0.0956 7 C3 7.6021 1.0269 1.5517 C.2 1 UNK1 0.1925 8 C4 6.8556 2.3502 1.5160 C.2 1 UNK1 0.4967 9 O 7.4426 3.4175 1.6477 O.2 1 UNK1 -0.2059 10 N2 5.4881 2.2298 1.3595 N.am 1 UNK1 0.1609 11 N3 4.7221 3.4422 1.2363 N.3 1 UNK1 -0.0606 12 C5 9.1442 1.0374 1.6057 C.3 1 UNK1 0.0165 13 C6 9.6265 1.6883 2.9103 C.3 1 UNK1 -0.0542 14 C7 9.6881 -0.4083 1.5744 C.3 1 UNK1 -0.0542 15 C8 9.7134 1.7752 0.3848 C.3 1 UNK1 -0.0542 16 H 1.3108 -1.9597 -0.0924 H 1 UNK1 0.0239 17 H1 1.0248 -0.2482 -0.2976 H 1 UNK1 0.0239 18 H2 0.9314 -0.9650 1.2932 H 1 UNK1 0.0239 19 H3 3.4189 -0.7519 -0.3839 H 1 UNK1 0.0417 20 H4 3.3214 -1.4669 1.2114 H 1 UNK1 0.0417 21 H5 3.7347 3.2109 1.1273 H 1 UNK1 0.1978 22 H6 5.0411 3.9645 0.4203 H 1 UNK1 0.1978 23 H7 9.2650 2.6940 2.9620 H 1 UNK1 0.0239 24 H8 10.6963 1.6922 2.9327 H 1 UNK1 0.0239 25 H9 9.2543 1.1322 3.7452 H 1 UNK1 0.0239 26 H10 9.3681 -0.8903 0.6743 H 1 UNK1 0.0239 27 H11 9.3155 -0.9480 2.4199 H 1 UNK1 0.0239 28 H12 10.7574 -0.3879 1.6074 H 1 UNK1 0.0239 29 H13 9.3645 1.3049 -0.5107 H 1 UNK1 0.0239 30 H14 10.7824 1.7398 0.4131 H 1 UNK1 0.0239 31 H15 9.3898 2.7950 0.4015 H 1 UNK1 0.0239 @BOND 1 4 10 1 2 4 5 2 3 8 10 am 4 7 8 1 5 6 7 2 6 5 6 1 7 1 2 1 8 2 3 1 9 3 4 1 10 7 12 1 11 12 15 1 12 12 14 1 13 12 13 1 14 8 9 2 15 10 11 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 11 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD02755 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5052 -2.1539 -0.1773 C.3 1 UNK1 0.0488 2 N 1.7612 -2.4722 0.5154 N.3 1 UNK1 -0.2335 3 C1 2.5841 -3.4060 -0.2645 C.3 1 UNK1 0.0488 4 C2 2.4288 -1.4127 1.1205 C.3 1 UNK1 0.3483 5 N1 2.3306 -0.2266 0.6268 N.am 1 UNK1 -0.1184 6 C3 2.9941 0.8233 1.1819 C.2 1 UNK1 0.5520 7 O 2.8743 1.9401 0.6801 O.2 1 UNK1 -0.1832 8 N2 3.8177 0.6081 2.2792 N.am 1 UNK1 -0.0366 9 C4 4.6129 1.7667 2.7504 C.3 1 UNK1 0.1668 10 C5 4.8887 1.8632 4.2686 C.3 1 UNK1 0.0096 11 C6 6.2419 1.3503 4.7724 C.3 1 UNK1 -0.0470 12 C7 7.4032 1.6539 3.8368 C.3 1 UNK1 -0.0526 13 C8 7.0961 1.2491 2.4030 C.3 1 UNK1 -0.0470 14 C9 5.8696 1.9887 1.8905 C.3 1 UNK1 0.0096 15 C10 4.0120 -0.6648 2.7496 C.2 1 UNK1 0.5542 16 O1 4.8806 -0.9564 3.5722 O.2 1 UNK1 -0.1830 17 N3 3.1899 -1.6469 2.2377 N.am 1 UNK1 -0.1075 18 C11 3.2201 -2.9422 2.9007 C.3 1 UNK1 0.0630 19 H -0.0676 -1.4734 0.4175 H 1 UNK1 0.0597 20 H1 -0.0552 -3.0524 -0.3306 H 1 UNK1 0.0597 21 H2 0.7237 -1.7041 -1.1232 H 1 UNK1 0.0597 22 H3 1.9608 -4.1716 -0.6771 H 1 UNK1 0.0597 23 H4 3.3203 -3.8501 0.3724 H 1 UNK1 0.0597 24 H5 3.0706 -2.8765 -1.0569 H 1 UNK1 0.0597 25 H6 1.7658 -0.0776 -0.1657 H 1 UNK1 0.2602 26 H7 3.9525 2.5949 2.5988 H 1 UNK1 0.1065 27 H8 4.1265 1.3039 4.7697 H 1 UNK1 0.0329 28 H9 4.8974 2.9122 4.4795 H 1 UNK1 0.0329 29 H10 6.4438 1.8062 5.7191 H 1 UNK1 0.0267 30 H11 6.1657 0.2850 4.8376 H 1 UNK1 0.0267 31 H12 7.6042 2.7045 3.8643 H 1 UNK1 0.0265 32 H13 8.2511 1.0906 4.1664 H 1 UNK1 0.0265 33 H14 7.9350 1.4868 1.7828 H 1 UNK1 0.0267 34 H15 6.9022 0.1972 2.3749 H 1 UNK1 0.0267 35 H16 6.0881 3.0360 1.8747 H 1 UNK1 0.0329 36 H17 5.6551 1.6032 0.9157 H 1 UNK1 0.0329 37 H18 2.5427 -3.6097 2.4104 H 1 UNK1 0.0604 38 H19 2.9286 -2.8261 3.9237 H 1 UNK1 0.0604 39 H20 4.2112 -3.3430 2.8555 H 1 UNK1 0.0604 @BOND 1 4 17 1 2 4 5 1 3 15 17 am 4 8 15 am 5 6 8 am 6 5 6 am 7 9 14 1 8 9 10 1 9 13 14 1 10 12 13 1 11 11 12 1 12 10 11 1 13 1 2 1 14 2 4 1 15 15 16 2 16 8 9 1 17 6 7 2 18 17 18 1 19 2 3 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 18 37 1 39 18 38 1 40 18 39 1 @MOLECULE FDBD02756 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8863 -0.3278 -3.0211 C.3 1 UNK1 -0.0576 2 C1 4.3384 -0.1259 -1.5785 C.3 1 UNK1 -0.0055 3 C2 5.7776 -0.5914 -1.3862 C.3 1 UNK1 -0.0576 4 C3 4.1220 1.3279 -1.2005 C.2 1 UNK1 0.0786 5 N 5.1118 2.1044 -0.8996 N.2 1 UNK1 0.0387 6 N1 4.8517 3.4229 -0.5183 N.am 1 UNK1 0.2169 7 C4 3.7184 3.7624 0.2049 C.2 1 UNK1 0.5062 8 O 2.8788 2.9883 0.6497 O.2 1 UNK1 -0.2051 9 C5 3.5743 5.2462 0.4871 C.2 1 UNK1 0.1932 10 C6 2.2262 5.7849 1.0138 C.3 1 UNK1 0.0166 11 C7 2.2714 7.3259 1.1153 C.3 1 UNK1 -0.0542 12 C8 1.0904 5.4172 0.0465 C.3 1 UNK1 -0.0542 13 C9 1.9442 5.2350 2.4197 C.3 1 UNK1 -0.0542 14 N2 4.5627 6.0629 0.2887 N.2 1 UNK1 -0.0956 15 N3 5.7705 5.5800 -0.1995 N.2 1 UNK1 0.1193 16 C10 5.8770 4.3517 -0.5924 C.2 1 UNK1 0.6069 17 S 7.4122 3.8161 -1.2795 S.3 1 UNK1 0.1799 18 C11 8.4046 5.3144 -1.1211 C.3 1 UNK1 0.0363 19 H 2.8754 0.0062 -3.1281 H 1 UNK1 0.0236 20 H1 3.9473 -1.3662 -3.2720 H 1 UNK1 0.0236 21 H2 4.5190 0.2349 -3.6752 H 1 UNK1 0.0236 22 H3 3.7529 -0.7293 -0.9167 H 1 UNK1 0.0354 23 H4 6.4239 -0.0250 -2.0237 H 1 UNK1 0.0236 24 H5 5.8528 -1.6296 -1.6338 H 1 UNK1 0.0236 25 H6 6.0661 -0.4462 -0.3661 H 1 UNK1 0.0236 26 H7 3.1620 1.7061 -1.1831 H 1 UNK1 0.0846 27 H8 3.0546 7.6165 1.7839 H 1 UNK1 0.0239 28 H9 1.3345 7.6866 1.4854 H 1 UNK1 0.0239 29 H10 2.4564 7.7418 0.1470 H 1 UNK1 0.0239 30 H11 1.0318 4.3529 -0.0466 H 1 UNK1 0.0239 31 H12 1.2852 5.8490 -0.9129 H 1 UNK1 0.0239 32 H13 0.1633 5.7937 0.4254 H 1 UNK1 0.0239 33 H14 1.9065 4.1663 2.3837 H 1 UNK1 0.0239 34 H15 1.0063 5.6134 2.7692 H 1 UNK1 0.0239 35 H16 2.7233 5.5422 3.0857 H 1 UNK1 0.0239 36 H17 9.3861 5.1346 -1.5073 H 1 UNK1 0.0384 37 H18 8.4722 5.5900 -0.0894 H 1 UNK1 0.0384 38 H19 7.9440 6.1072 -1.6726 H 1 UNK1 0.0384 @BOND 1 6 16 1 2 6 7 am 3 15 16 2 4 14 15 1 5 9 14 2 6 7 9 1 7 1 2 1 8 2 4 1 9 4 5 2 10 5 6 1 11 9 10 1 12 10 13 1 13 10 12 1 14 10 11 1 15 7 8 2 16 16 17 1 17 17 18 1 18 2 3 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 4 26 1 27 11 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE FDBD02757 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9450 0.1692 0.0621 C.3 1 UNK1 0.0437 2 C1 2.4437 -0.0032 0.0708 C.2 1 UNK1 0.3383 3 N 3.1841 1.0537 0.1748 N.2 1 UNK1 0.0767 4 N1 4.5735 0.9439 0.1515 N.2 1 UNK1 -0.0275 5 C2 5.1451 -0.2224 0.0804 C.2 1 UNK1 0.2059 6 C3 6.6353 -0.2863 0.0383 C.ar 1 UNK1 0.0117 7 C4 7.3660 0.7604 0.6222 C.ar 1 UNK1 -0.0522 8 C5 8.7622 0.7535 0.5930 C.ar 1 UNK1 -0.0611 9 C6 9.4401 -0.2939 -0.0259 C.ar 1 UNK1 -0.0617 10 C7 8.7236 -1.3305 -0.6215 C.ar 1 UNK1 -0.0611 11 C8 7.3256 -1.3260 -0.5956 C.ar 1 UNK1 -0.0522 12 C9 4.3153 -1.4905 0.0509 C.2 1 UNK1 0.3751 13 O 4.8229 -2.6023 0.1450 O.2 1 UNK1 -0.2380 14 N2 2.9527 -1.2713 -0.0443 N.am 1 UNK1 -0.0732 15 N3 2.0882 -2.4093 -0.1112 N.3 1 UNK1 -0.1722 16 H 0.4764 -0.7884 -0.0289 H 1 UNK1 0.0352 17 H1 0.6616 0.7851 -0.7657 H 1 UNK1 0.0352 18 H2 0.6340 0.6332 0.9748 H 1 UNK1 0.0352 19 H3 6.8674 1.5413 1.0767 H 1 UNK1 0.0624 20 H4 9.2914 1.5243 1.0299 H 1 UNK1 0.0618 21 H5 10.4719 -0.3025 -0.0435 H 1 UNK1 0.0618 22 H6 9.2267 -2.1042 -1.0833 H 1 UNK1 0.0618 23 H7 6.8007 -2.0922 -1.0456 H 1 UNK1 0.0624 24 H8 1.1195 -2.0969 -0.1781 H 1 UNK1 0.1660 25 H9 2.2057 -2.9754 0.7291 H 1 UNK1 0.1660 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 2 14 1 8 2 3 2 9 12 14 am 10 5 12 1 11 4 5 2 12 3 4 1 13 1 2 1 14 12 13 2 15 5 6 1 16 14 15 1 17 1 16 1 18 1 17 1 19 1 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 15 24 1 26 15 25 1 @MOLECULE FDBD02758 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7572 2.0850 0.5082 C.3 1 UNK1 -0.0542 2 C1 2.5484 1.5202 -0.2529 C.3 1 UNK1 0.0165 3 C2 1.9579 0.3703 0.5926 C.3 1 UNK1 -0.0542 4 C3 1.4566 2.5886 -0.4119 C.3 1 UNK1 -0.0542 5 C4 2.9899 0.9932 -1.6344 C.2 1 UNK1 0.1925 6 C5 3.6355 1.9543 -2.6185 C.2 1 UNK1 0.4967 7 O 3.7053 3.1558 -2.3841 O.2 1 UNK1 -0.2059 8 N 4.0909 1.3631 -3.7813 N.am 1 UNK1 0.1609 9 C6 3.8314 0.0285 -4.0203 C.2 1 UNK1 0.5985 10 N1 3.2176 -0.7434 -3.1836 N.2 1 UNK1 0.1187 11 N2 2.8121 -0.2575 -1.9408 N.2 1 UNK1 -0.0956 12 S 4.3280 -0.6164 -5.5796 S.3 1 UNK1 0.1792 13 C7 4.5351 -2.3586 -5.1505 C.3 1 UNK1 0.0363 14 N3 4.7858 2.1977 -4.7252 N.3 1 UNK1 -0.0606 15 H 4.1899 2.8862 -0.0537 H 1 UNK1 0.0239 16 H1 4.4846 1.3125 0.6460 H 1 UNK1 0.0239 17 H2 3.4391 2.4497 1.4625 H 1 UNK1 0.0239 18 H3 2.6965 -0.3930 0.7220 H 1 UNK1 0.0239 19 H4 1.1056 -0.0393 0.0918 H 1 UNK1 0.0239 20 H5 1.6625 0.7466 1.5497 H 1 UNK1 0.0239 21 H6 1.8355 3.4018 -0.9950 H 1 UNK1 0.0239 22 H7 1.1652 2.9472 0.5532 H 1 UNK1 0.0239 23 H8 0.6084 2.1612 -0.9046 H 1 UNK1 0.0239 24 H9 4.8447 -2.9049 -6.0169 H 1 UNK1 0.0384 25 H10 3.6055 -2.7512 -4.7946 H 1 UNK1 0.0384 26 H11 5.2778 -2.4518 -4.3859 H 1 UNK1 0.0384 27 H12 5.0650 1.6392 -5.5318 H 1 UNK1 0.1978 28 H13 5.6150 2.5940 -4.2827 H 1 UNK1 0.1978 @BOND 1 5 11 2 2 5 6 1 3 10 11 1 4 9 10 2 5 8 9 1 6 6 8 am 7 1 2 1 8 2 5 1 9 8 14 1 10 9 12 1 11 12 13 1 12 6 7 2 13 2 4 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD02759 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3531 -1.0134 -2.1646 C.1 1 UNK1 -0.1176 2 C1 4.7048 -0.6398 -1.2247 C.1 1 UNK1 -0.0860 3 C2 3.9287 -0.1729 -0.0618 C.3 1 UNK1 0.0812 4 N 4.3701 -0.8403 1.1552 N.am 1 UNK1 -0.2481 5 C3 3.8788 -2.1216 1.5396 C.ar 1 UNK1 0.0859 6 C4 3.0223 -2.8750 0.7204 C.ar 1 UNK1 0.0381 7 C5 2.5259 -4.1254 1.1340 C.ar 1 UNK1 0.2624 8 C6 2.8889 -4.6027 2.3987 C.ar 1 UNK1 0.1981 9 C7 3.7224 -3.8672 3.2316 C.ar 1 UNK1 0.0239 10 C8 4.2272 -2.6420 2.7966 C.ar 1 UNK1 0.1521 11 O 5.0073 -1.9741 3.7003 O.3 1 UNK1 -0.4232 12 C9 5.9125 -1.0807 3.0781 C.3 1 UNK1 0.4819 13 C10 5.3397 -0.2044 1.9385 C.2 1 UNK1 0.3338 14 O1 5.7493 0.9340 1.6971 O.2 1 UNK1 -0.2643 15 F 6.9623 -1.8353 2.6304 F 1 UNK1 -0.1550 16 F1 6.4263 -0.3123 4.0840 F 1 UNK1 -0.1550 17 F2 2.3670 -5.7463 2.8678 F 1 UNK1 -0.1985 18 N1 1.6537 -4.8946 0.2892 N.am 1 UNK1 0.0668 19 C11 1.9783 -6.2231 0.0657 C.2 1 UNK1 0.6825 20 O2 3.0795 -6.6919 0.3721 O.2 1 UNK1 -0.1520 21 N2 1.0410 -6.9830 -0.6265 N.am 1 UNK1 -0.0099 22 C12 1.3644 -8.4092 -0.7490 C.3 1 UNK1 0.1505 23 C13 -0.0456 -6.4319 -1.3138 C.2 1 UNK1 0.4995 24 S -1.0873 -7.3681 -2.2756 S.2 1 UNK1 0.1037 25 N3 -0.2062 -5.0484 -1.1592 N.am 1 UNK1 -0.0099 26 C14 -1.3197 -4.3522 -1.8167 C.3 1 UNK1 0.1505 27 C15 0.5871 -4.2632 -0.3272 C.2 1 UNK1 0.6825 28 O3 0.3220 -3.0727 -0.1285 O.2 1 UNK1 -0.1520 29 H 5.8895 -1.3225 -2.9423 H 1 UNK1 0.1228 30 H1 2.8926 -0.3860 -0.2229 H 1 UNK1 0.0605 31 H2 4.0787 0.8806 0.0506 H 1 UNK1 0.0605 32 H3 2.7513 -2.5042 -0.2038 H 1 UNK1 0.0704 33 H4 3.9670 -4.2257 4.1679 H 1 UNK1 0.0686 34 H5 0.5884 -8.9054 -1.2936 H 1 UNK1 0.0992 35 H6 1.4478 -8.8411 0.2264 H 1 UNK1 0.0992 36 H7 2.2928 -8.5210 -1.2691 H 1 UNK1 0.0992 37 H8 -1.2760 -3.3090 -1.5828 H 1 UNK1 0.0992 38 H9 -2.2477 -4.7568 -1.4703 H 1 UNK1 0.0992 39 H10 -1.2467 -4.4835 -2.8761 H 1 UNK1 0.0992 @BOND 1 12 13 1 2 11 12 1 3 4 13 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 12 18 27 am 13 18 19 am 14 25 27 am 15 23 25 1 16 21 23 1 17 19 21 am 18 1 2 3 19 2 3 1 20 3 4 1 21 7 18 1 22 25 26 1 23 23 24 2 24 21 22 1 25 19 20 2 26 27 28 2 27 8 17 1 28 12 16 1 29 12 15 1 30 13 14 2 31 1 29 1 32 3 30 1 33 3 31 1 34 6 32 1 35 9 33 1 36 22 34 1 37 22 35 1 38 22 36 1 39 26 37 1 40 26 38 1 41 26 39 1 @MOLECULE FDBD02760 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0553 0.0151 -0.1040 C.2 1 UNK1 0.3738 2 N -0.3566 1.1062 -0.0063 N.2 1 UNK1 -0.0037 3 C1 0.9329 0.6295 0.0788 C.cat 1 UNK1 0.4807 4 N1 1.9162 1.4479 0.0569 N.2 1 UNK1 -0.1219 5 N2 0.9711 -0.7520 0.1278 N.2 1 UNK1 -0.0320 6 N3 -0.3314 -1.1549 -0.1221 N.2 1 UNK1 -0.0475 7 H -2.0855 0.0253 -0.1641 H 1 UNK1 0.1865 8 H1 2.8390 1.1103 0.1175 H 1 UNK1 0.3065 9 H2 1.7529 -1.3244 0.3021 H 1 UNK1 0.3414 10 H3 -0.6627 -2.0689 -0.2771 H 1 UNK1 0.5063 @BOND 1 1 6 1 2 1 2 2 3 5 6 2 4 3 5 1 5 2 3 1 6 3 4 2 7 1 7 1 8 4 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBD02761 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6005 0.8961 2.5134 C.3 1 UNK1 0.0468 2 C1 3.4373 0.4220 1.3697 C.2 1 UNK1 0.3751 3 N 4.7415 0.5016 1.3471 N.2 1 UNK1 0.2287 4 N1 5.0757 -0.1287 0.1680 N.am 1 UNK1 0.1551 5 C2 6.3988 -0.4853 -0.1064 C.ar 1 UNK1 0.2971 6 C3 7.4058 0.4887 -0.1067 C.ar 1 UNK1 0.0214 7 C4 8.7089 0.1767 -0.5550 C.ar 1 UNK1 -0.0208 8 C5 9.7072 1.3079 -0.7298 C.3 1 UNK1 -0.0046 9 C6 10.2709 1.8660 0.5752 C.3 1 UNK1 0.0771 10 C7 11.1330 0.8757 1.3250 C.2 1 UNK1 0.0597 11 O 11.0106 0.5862 2.5049 O.co2 1 UNK1 -0.5483 12 O1 12.1134 0.3150 0.5933 O.co2 1 UNK1 -0.5483 13 Cl 11.2684 3.3184 0.2431 Cl 1 UNK1 -0.1152 14 C8 8.9993 -1.1596 -0.8949 C.ar 1 UNK1 0.0473 15 C9 8.0134 -2.1438 -0.8220 C.ar 1 UNK1 -0.0012 16 C10 6.7207 -1.7964 -0.4597 C.ar 1 UNK1 0.1996 17 F 5.7977 -2.7674 -0.3888 F 1 UNK1 -0.1984 18 Cl1 10.5559 -1.6652 -1.4440 Cl 1 UNK1 -0.0832 19 C11 3.9210 -0.5722 -0.4931 C.2 1 UNK1 0.6333 20 O2 3.8266 -1.1685 -1.5542 O.2 1 UNK1 -0.1724 21 N2 2.8899 -0.1336 0.2799 N.am 1 UNK1 -0.0279 22 C12 1.5281 -0.3508 -0.0502 C.3 1 UNK1 0.3906 23 F1 0.9992 -1.2928 0.7694 F 1 UNK1 -0.1641 24 F2 0.8193 0.7885 0.1614 F 1 UNK1 -0.1641 25 H 1.5674 0.7232 2.2952 H 1 UNK1 0.0353 26 H1 2.7629 1.9429 2.6643 H 1 UNK1 0.0353 27 H2 2.8721 0.3617 3.3997 H 1 UNK1 0.0353 28 H3 7.1938 1.4431 0.2237 H 1 UNK1 0.0689 29 H4 9.2200 2.1054 -1.2509 H 1 UNK1 0.0331 30 H5 10.5368 0.8996 -1.2683 H 1 UNK1 0.0331 31 H6 9.4231 2.1015 1.1840 H 1 UNK1 0.0530 32 H7 8.2451 -3.1263 -1.0368 H 1 UNK1 0.0663 33 H8 1.4780 -0.6573 -1.0741 H 1 UNK1 0.1559 @BOND 1 5 6 ar 2 6 7 ar 3 5 16 ar 4 15 16 ar 5 14 15 ar 6 7 14 ar 7 2 21 1 8 2 3 2 9 19 21 am 10 4 19 am 11 3 4 1 12 1 2 1 13 19 20 2 14 4 5 1 15 14 18 1 16 7 8 1 17 8 9 1 18 9 13 1 19 9 10 1 20 10 12 ar 21 10 11 ar 22 16 17 1 23 21 22 1 24 22 24 1 25 22 23 1 26 1 25 1 27 1 26 1 28 1 27 1 29 6 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 15 32 1 34 22 33 1 @MOLECULE FDBD02762 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1976 2.0202 0.6438 C.3 1 UNK1 -0.0622 2 C1 -0.4924 0.5305 0.8301 C.3 1 UNK1 -0.0214 3 C2 0.3134 -0.0046 2.0156 C.3 1 UNK1 0.0925 4 O 0.0380 -1.3959 2.1895 O.3 1 UNK1 -0.4625 5 C3 0.6761 -2.0271 3.2046 C.ar 1 UNK1 0.3196 6 N 1.5104 -1.4751 4.0344 N.ar 1 UNK1 -0.1029 7 N1 1.9478 -2.4603 4.9305 N.ar 1 UNK1 -0.1254 8 C4 2.8193 -2.2872 5.9439 C.2 1 UNK1 0.3584 9 O1 3.1193 -3.2266 6.6546 O.2 1 UNK1 -0.2459 10 N2 3.3582 -1.0726 6.1693 N.am 1 UNK1 -0.1655 11 S 4.3211 -0.8269 7.4940 S.O2 1 UNK1 0.0766 12 O2 4.7340 0.5319 7.4434 O.2 1 UNK1 -0.1498 13 O3 3.6307 -1.3886 8.6017 O.2 1 UNK1 -0.1498 14 C5 5.7746 -1.7972 7.2694 C.ar 1 UNK1 0.1225 15 C6 6.0852 -2.7957 8.1695 C.ar 1 UNK1 -0.0343 16 C7 7.2258 -3.5588 7.9944 C.ar 1 UNK1 -0.0599 17 C8 8.0628 -3.3266 6.9170 C.ar 1 UNK1 -0.0609 18 C9 7.7642 -2.3316 6.0097 C.ar 1 UNK1 -0.0459 19 C10 6.6115 -1.5613 6.1772 C.ar 1 UNK1 0.0855 20 C11 6.2853 -0.4940 5.2094 C.2 1 UNK1 0.3408 21 O4 5.2263 0.0956 5.2896 O.2 1 UNK1 -0.2449 22 O5 7.1622 -0.1746 4.2380 O.3 1 UNK1 -0.4644 23 C12 6.7751 0.8840 3.3225 C.3 1 UNK1 0.0820 24 C13 1.3351 -3.6136 4.5917 C.ar 1 UNK1 0.3574 25 O6 1.4683 -4.6890 5.1462 O.2 1 UNK1 -0.2442 26 N3 0.5438 -3.3564 3.5312 N.ar 1 UNK1 -0.2483 27 C14 -0.3055 -4.3291 2.8391 C.3 1 UNK1 0.0210 28 H 0.8664 2.1588 0.4520 H 1 UNK1 0.0231 29 H1 -0.7717 2.4014 -0.2007 H 1 UNK1 0.0231 30 H2 -0.4775 2.5617 1.5474 H 1 UNK1 0.0231 31 H3 -1.5564 0.3919 1.0219 H 1 UNK1 0.0295 32 H4 -0.2125 -0.0111 -0.0735 H 1 UNK1 0.0295 33 H5 1.3774 0.1340 1.8238 H 1 UNK1 0.0697 34 H6 0.0335 0.5370 2.9192 H 1 UNK1 0.0697 35 H7 3.1819 -0.3424 5.5556 H 1 UNK1 0.1784 36 H8 5.4367 -2.9817 9.0128 H 1 UNK1 0.0637 37 H9 7.4642 -4.3392 8.7019 H 1 UNK1 0.0618 38 H10 8.9520 -3.9255 6.7867 H 1 UNK1 0.0618 39 H11 8.4182 -2.1514 5.1694 H 1 UNK1 0.0626 40 H12 5.8573 0.6011 2.8071 H 1 UNK1 0.0661 41 H13 6.6089 1.8049 3.8814 H 1 UNK1 0.0661 42 H14 7.5687 1.0406 2.5919 H 1 UNK1 0.0661 43 H15 -0.2017 -5.3047 3.3138 H 1 UNK1 0.0459 44 H16 -1.3454 -4.0071 2.8936 H 1 UNK1 0.0459 45 H17 -0.0011 -4.3990 1.7948 H 1 UNK1 0.0459 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 5 26 ar 13 5 6 ar 14 6 7 ar 15 7 8 am 16 7 24 ar 17 8 9 2 18 8 10 am 19 10 11 1 20 10 35 1 21 11 12 2 22 11 13 2 23 11 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 36 1 28 16 17 ar 29 16 37 1 30 17 18 ar 31 17 38 1 32 18 19 ar 33 18 39 1 34 19 20 1 35 20 21 2 36 20 22 1 37 22 23 1 38 23 40 1 39 23 41 1 40 23 42 1 41 24 25 2 42 24 26 ar 43 26 27 1 44 27 43 1 45 27 44 1 46 27 45 1 @MOLECULE FDBD02763 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5569 -3.0601 0.7255 C.3 1 UNK1 -0.0315 2 C1 -0.6299 -1.9329 0.3499 C.ar 1 UNK1 0.0141 3 C2 -1.0196 -0.6947 0.0722 C.ar 1 UNK1 0.1324 4 C3 0.0786 0.1845 -0.2566 C.ar 1 UNK1 0.0926 5 C4 1.2892 -0.4361 -0.2145 C.ar 1 UNK1 -0.0081 6 S 1.1151 -2.0733 0.2266 S.2 1 UNK1 -0.0991 7 C5 -0.0938 1.6033 -0.6019 C.2 1 UNK1 0.3392 8 O -1.2105 2.0671 -0.7268 O.2 1 UNK1 -0.2450 9 O1 0.9865 2.3897 -0.7800 O.3 1 UNK1 -0.4771 10 S1 -2.7035 -0.1768 0.1009 S.O2 1 UNK1 0.0773 11 O2 -3.4605 -1.2974 0.5372 O.2 1 UNK1 -0.1498 12 O3 -2.7252 1.0808 0.7621 O.2 1 UNK1 -0.1498 13 N -3.1547 0.1109 -1.4662 N.am 1 UNK1 -0.1654 14 C6 -3.1625 -0.8969 -2.3611 C.2 1 UNK1 0.3584 15 O4 -2.9260 -2.0329 -1.9991 O.2 1 UNK1 -0.2459 16 N1 -3.4325 -0.6451 -3.6573 N.ar 1 UNK1 -0.1254 17 C7 -3.4794 -1.5525 -4.6546 C.ar 1 UNK1 0.3574 18 O5 -3.2857 -2.7495 -4.5480 O.2 1 UNK1 -0.2442 19 N2 -3.7803 -0.8921 -5.7905 N.ar 1 UNK1 -0.2483 20 C8 -3.9320 -1.4935 -7.1177 C.3 1 UNK1 0.0210 21 C9 -3.9214 0.4427 -5.4906 C.ar 1 UNK1 0.3193 22 N3 -3.7224 0.6070 -4.2168 N.ar 1 UNK1 -0.1030 23 O6 -4.2232 1.4233 -6.3756 O.3 1 UNK1 -0.4658 24 C10 -4.3250 2.7526 -5.8613 C.3 1 UNK1 0.0819 25 H -0.9753 -3.9643 0.9050 H 1 UNK1 0.0283 26 H1 -2.1042 -2.7945 1.6299 H 1 UNK1 0.0283 27 H2 -2.2618 -3.2368 -0.0870 H 1 UNK1 0.0283 28 H3 2.2326 0.0447 -0.4271 H 1 UNK1 0.0702 29 H4 0.8230 3.3156 -1.0059 H 1 UNK1 0.2954 30 H5 -3.4134 1.0047 -1.7401 H 1 UNK1 0.1784 31 H6 -3.7631 -2.5683 -7.0509 H 1 UNK1 0.0459 32 H7 -4.9398 -1.3065 -7.4883 H 1 UNK1 0.0459 33 H8 -3.2059 -1.0533 -7.8012 H 1 UNK1 0.0459 34 H9 -4.5705 3.4382 -6.6724 H 1 UNK1 0.0661 35 H10 -5.1082 2.7902 -5.1041 H 1 UNK1 0.0661 36 H11 -3.3740 3.0434 -5.4151 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 6 ar 6 2 3 ar 7 3 4 ar 8 3 10 1 9 4 5 ar 10 4 7 1 11 5 6 ar 12 5 28 1 13 7 8 2 14 7 9 1 15 9 29 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 14 am 20 13 30 1 21 14 15 2 22 14 16 am 23 16 22 ar 24 16 17 ar 25 17 18 2 26 17 19 ar 27 19 20 1 28 19 21 ar 29 20 31 1 30 20 32 1 31 20 33 1 32 21 22 ar 33 21 23 1 34 23 24 1 35 24 34 1 36 24 35 1 37 24 36 1 @MOLECULE FDBD02764 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5988 1.3540 2.8234 C.3 1 UNK1 -0.0613 2 C1 1.7949 0.8916 2.0022 C.3 1 UNK1 -0.0304 3 C2 2.1123 1.6789 0.7504 C.ar 1 UNK1 -0.0441 4 C3 1.4842 2.8819 0.4121 C.ar 1 UNK1 -0.0580 5 C4 1.8557 3.5804 -0.7404 C.ar 1 UNK1 -0.0516 6 C5 2.8642 3.0908 -1.5809 C.ar 1 UNK1 0.0313 7 C6 3.2441 3.8146 -2.8547 C.3 1 UNK1 0.1180 8 O 3.0151 5.2270 -2.7782 O.3 1 UNK1 -0.4873 9 C7 3.3780 5.9389 -3.8941 C.ar 1 UNK1 0.1214 10 C8 3.8117 5.3849 -5.0981 C.ar 1 UNK1 -0.0137 11 C9 4.1222 6.2067 -6.1824 C.ar 1 UNK1 0.0134 12 C10 4.0310 7.5992 -6.0822 C.ar 1 UNK1 0.2193 13 C11 3.6265 8.1559 -4.8633 C.ar 1 UNK1 0.0134 14 C12 3.2848 7.3272 -3.7838 C.ar 1 UNK1 -0.0137 15 N 4.3428 8.4165 -7.2196 N.am 1 UNK1 0.0028 16 C13 3.7937 8.0569 -8.4421 C.2 1 UNK1 0.4279 17 O1 3.0156 7.1287 -8.6609 O.2 1 UNK1 -0.2137 18 C14 4.1453 8.8996 -9.5848 C.2 1 UNK1 0.1289 19 C15 5.0283 9.8976 -9.4748 C.2 1 UNK1 0.2994 20 C16 5.3333 10.6838 -10.7396 C.3 1 UNK1 0.4783 21 F 5.8295 9.8700 -11.7081 F 1 UNK1 -0.1610 22 F1 4.2026 11.2420 -11.2462 F 1 UNK1 -0.1610 23 F2 6.2240 11.6934 -10.5918 F 1 UNK1 -0.1610 24 N1 5.6099 10.1624 -8.2328 N.am 1 UNK1 -0.0689 25 C17 6.6649 11.1678 -8.1115 C.3 1 UNK1 0.1441 26 C18 5.2423 9.4807 -7.0576 C.2 1 UNK1 0.6720 27 O2 5.7394 9.7875 -5.9712 O.2 1 UNK1 -0.1523 28 C19 3.4637 1.8550 -1.2776 C.ar 1 UNK1 0.1283 29 C20 3.1102 1.1792 -0.1057 C.ar 1 UNK1 -0.0164 30 O3 4.3952 1.4111 -2.1795 O.3 1 UNK1 -0.4775 31 C21 4.7138 0.0230 -2.2051 C.3 1 UNK1 0.1932 32 C22 5.0612 -0.3145 -3.6529 C.3 1 UNK1 -0.0172 33 C23 5.9051 -0.3785 -1.3317 C.2 1 UNK1 0.3477 34 O4 6.2026 -1.5469 -1.0913 O.2 1 UNK1 -0.2467 35 O5 6.6089 0.7023 -0.9019 O.3 1 UNK1 -0.4654 36 C24 7.7657 0.3882 -0.1255 C.3 1 UNK1 0.0818 37 H 0.4839 0.7175 3.6758 H 1 UNK1 0.0233 38 H1 -0.2854 1.3085 2.2226 H 1 UNK1 0.0233 39 H2 0.7574 2.3609 3.1489 H 1 UNK1 0.0233 40 H3 1.6135 -0.1214 1.7094 H 1 UNK1 0.0311 41 H4 2.6419 1.0309 2.6410 H 1 UNK1 0.0311 42 H5 0.7391 3.2576 1.0193 H 1 UNK1 0.0620 43 H6 1.3818 4.4667 -0.9748 H 1 UNK1 0.0623 44 H7 2.6632 3.4169 -3.6605 H 1 UNK1 0.0749 45 H8 4.2921 3.6654 -3.0106 H 1 UNK1 0.0749 46 H9 3.9036 4.3609 -5.1878 H 1 UNK1 0.0656 47 H10 4.4239 5.7804 -7.0725 H 1 UNK1 0.0684 48 H11 3.5793 9.1814 -4.7580 H 1 UNK1 0.0684 49 H12 2.9612 7.7486 -2.8991 H 1 UNK1 0.0656 50 H13 3.7008 8.7194 -10.4986 H 1 UNK1 0.0787 51 H14 6.9835 11.2293 -7.0919 H 1 UNK1 0.0990 52 H15 6.2889 12.1190 -8.4257 H 1 UNK1 0.0990 53 H16 7.4942 10.8907 -8.7282 H 1 UNK1 0.0990 54 H17 3.5901 0.2980 0.1355 H 1 UNK1 0.0657 55 H18 3.8695 -0.5072 -1.8167 H 1 UNK1 0.0849 56 H19 5.9125 0.2574 -3.9580 H 1 UNK1 0.0271 57 H20 4.2292 -0.0797 -4.2834 H 1 UNK1 0.0271 58 H21 5.2854 -1.3578 -3.7320 H 1 UNK1 0.0271 59 H22 8.2548 1.2935 0.1680 H 1 UNK1 0.0661 60 H23 8.4366 -0.2065 -0.7096 H 1 UNK1 0.0661 61 H24 7.4724 -0.1577 0.7468 H 1 UNK1 0.0661 @BOND 1 4 5 ar 2 5 6 ar 3 3 4 ar 4 3 29 ar 5 28 29 ar 6 6 28 ar 7 9 10 ar 8 10 11 ar 9 9 14 ar 10 13 14 ar 11 12 13 ar 12 11 12 ar 13 15 26 am 14 15 16 am 15 24 26 am 16 19 24 1 17 18 19 2 18 16 18 1 19 1 2 1 20 2 3 1 21 28 30 1 22 30 31 1 23 31 33 1 24 33 35 1 25 35 36 1 26 33 34 2 27 31 32 1 28 6 7 1 29 7 8 1 30 8 9 1 31 12 15 1 32 24 25 1 33 19 20 1 34 20 23 1 35 20 22 1 36 20 21 1 37 16 17 2 38 26 27 2 39 1 37 1 40 1 38 1 41 1 39 1 42 2 40 1 43 2 41 1 44 4 42 1 45 5 43 1 46 7 44 1 47 7 45 1 48 10 46 1 49 11 47 1 50 13 48 1 51 14 49 1 52 18 50 1 53 25 51 1 54 25 52 1 55 25 53 1 56 29 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 61 36 59 1 62 36 60 1 63 36 61 1 @MOLECULE FDBD02765 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6489 -0.7321 -3.5917 C.3 1 UNK1 -0.0591 2 C1 3.0775 -1.2201 -2.2669 C.3 1 UNK1 0.0102 3 C2 3.7729 -0.5801 -1.0480 C.3 1 UNK1 0.2016 4 C3 3.0678 -0.9691 0.2571 C.3 1 UNK1 0.0014 5 N 5.2239 -0.8576 -0.9813 N.am 1 UNK1 0.0968 6 C4 5.6804 -2.1609 -0.8661 C.2 1 UNK1 0.4679 7 O 4.9368 -3.1403 -0.8184 O.2 1 UNK1 -0.2091 8 C5 7.1648 -2.3405 -0.7902 C.2 1 UNK1 0.1609 9 C6 7.9287 -1.2332 -0.8110 C.2 1 UNK1 0.1191 10 C7 9.4328 -1.2843 -0.7243 C.3 1 UNK1 -0.0166 11 N1 7.4193 0.0398 -0.9049 N.2 1 UNK1 0.0344 12 C8 6.1423 0.1568 -0.9818 C.2 1 UNK1 0.7058 13 O1 5.6658 1.4065 -1.0728 O.2 1 UNK1 -0.2669 14 Br 7.8273 -4.0864 -0.6748 Br 1 UNK1 -0.0376 15 H 3.1318 -1.2064 -4.3995 H 1 UNK1 0.0232 16 H1 4.6896 -0.9755 -3.6425 H 1 UNK1 0.0232 17 H2 3.5267 0.3285 -3.6638 H 1 UNK1 0.0232 18 H3 3.1987 -2.2818 -2.2120 H 1 UNK1 0.0328 19 H4 2.0458 -0.9380 -2.2359 H 1 UNK1 0.0328 20 H5 3.6857 0.4783 -1.1788 H 1 UNK1 0.1101 21 H6 3.1458 -2.0262 0.4033 H 1 UNK1 0.0295 22 H7 2.0358 -0.6920 0.2013 H 1 UNK1 0.0295 23 H8 3.5298 -0.4606 1.0774 H 1 UNK1 0.0295 24 H9 9.8261 -0.2898 -0.7593 H 1 UNK1 0.0294 25 H10 9.8185 -1.8495 -1.5469 H 1 UNK1 0.0294 26 H11 9.7215 -1.7499 0.1948 H 1 UNK1 0.0294 27 H12 4.7421 1.5526 -1.1316 H 1 UNK1 0.3695 @BOND 1 5 12 1 2 5 6 am 3 11 12 2 4 9 11 1 5 8 9 2 6 6 8 1 7 1 2 1 8 2 3 1 9 3 5 1 10 8 14 1 11 9 10 1 12 6 7 2 13 12 13 1 14 3 4 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 13 27 1 @MOLECULE FDBD02766 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0046 -5.3297 1.2618 C.2 1 UNK1 -0.0995 2 C1 4.5758 -6.5972 1.3288 C.2 1 UNK1 -0.0541 3 C2 4.7965 -7.6091 0.2495 C.3 1 UNK1 0.1106 4 O 6.1121 -8.1700 0.3386 O.3 1 UNK1 -0.4577 5 C3 6.9931 -7.6999 -0.5929 C.2 1 UNK1 0.3513 6 O1 6.7974 -6.7103 -1.2934 O.2 1 UNK1 -0.2463 7 C4 8.1812 -8.6786 -0.7994 C.3 1 UNK1 0.2037 8 C5 7.5852 -10.0754 -1.0634 C.3 1 UNK1 -0.0144 9 C6 8.9448 -8.2601 -2.0723 C.3 1 UNK1 -0.0144 10 O2 9.1543 -8.8951 0.2274 O.3 1 UNK1 -0.4436 11 C7 9.8260 -7.8356 0.7200 C.2 1 UNK1 0.3418 12 O3 9.3692 -6.7133 0.8482 O.2 1 UNK1 -0.2449 13 C8 11.2838 -8.1626 0.8222 C.ar 1 UNK1 0.0835 14 C9 12.1745 -7.0670 0.6860 C.ar 1 UNK1 0.0253 15 C10 13.5712 -7.2310 0.5697 C.ar 1 UNK1 0.2200 16 C11 14.0452 -8.5513 0.5832 C.ar 1 UNK1 0.0114 17 C12 13.1887 -9.6409 0.7745 C.ar 1 UNK1 -0.0364 18 C13 11.8126 -9.4553 0.9138 C.ar 1 UNK1 0.0553 19 Cl 10.8889 -10.8833 1.2239 Cl 1 UNK1 -0.0827 20 N 14.4828 -6.0995 0.4143 N.am 1 UNK1 0.0028 21 C14 14.0173 -4.9397 -0.1931 C.2 1 UNK1 0.4279 22 O4 12.9262 -4.7714 -0.7348 O.2 1 UNK1 -0.2137 23 C15 14.9432 -3.8037 -0.2621 C.2 1 UNK1 0.1289 24 C16 16.2316 -3.9294 0.0692 C.2 1 UNK1 0.2994 25 C17 17.1181 -2.7068 -0.1126 C.3 1 UNK1 0.4783 26 F 17.1056 -2.2856 -1.4046 F 1 UNK1 -0.1610 27 F1 16.6692 -1.6665 0.6379 F 1 UNK1 -0.1610 28 F2 18.4197 -2.8829 0.2191 F 1 UNK1 -0.1610 29 N1 16.6813 -5.1499 0.5679 N.am 1 UNK1 -0.0689 30 C18 18.0943 -5.3298 0.9067 C.3 1 UNK1 0.1441 31 C19 15.8185 -6.2231 0.8474 C.2 1 UNK1 0.6720 32 O5 16.2467 -7.1936 1.4778 O.2 1 UNK1 -0.1523 33 H 4.8193 -4.6804 2.0422 H 1 UNK1 0.0533 34 H1 5.5202 -5.0027 0.4298 H 1 UNK1 0.0533 35 H2 4.0633 -6.8927 2.1744 H 1 UNK1 0.0600 36 H3 4.6805 -7.1364 -0.7034 H 1 UNK1 0.0743 37 H4 4.0801 -8.3954 0.3651 H 1 UNK1 0.0743 38 H5 7.0452 -10.4019 -0.1993 H 1 UNK1 0.0273 39 H6 8.3749 -10.7664 -1.2727 H 1 UNK1 0.0273 40 H7 6.9217 -10.0275 -1.9015 H 1 UNK1 0.0273 41 H8 9.3750 -7.2911 -1.9278 H 1 UNK1 0.0273 42 H9 8.2680 -8.2300 -2.9005 H 1 UNK1 0.0273 43 H10 9.7212 -8.9689 -2.2717 H 1 UNK1 0.0273 44 H11 11.7853 -6.1113 0.6714 H 1 UNK1 0.0692 45 H12 15.0537 -8.7236 0.4483 H 1 UNK1 0.0684 46 H13 13.5800 -10.5951 0.8131 H 1 UNK1 0.0634 47 H14 14.5909 -2.8852 -0.5741 H 1 UNK1 0.0787 48 H15 18.2499 -6.3237 1.2713 H 1 UNK1 0.0990 49 H16 18.3724 -4.6251 1.6623 H 1 UNK1 0.0990 50 H17 18.6932 -5.1722 0.0341 H 1 UNK1 0.0990 @BOND 1 13 14 ar 2 14 15 ar 3 13 18 ar 4 17 18 ar 5 16 17 ar 6 15 16 ar 7 20 31 am 8 20 21 am 9 29 31 am 10 24 29 1 11 23 24 2 12 21 23 1 13 1 2 2 14 2 3 1 15 3 4 1 16 4 5 1 17 5 7 1 18 7 10 1 19 10 11 1 20 11 13 1 21 15 20 1 22 29 30 1 23 24 25 1 24 25 28 1 25 25 27 1 26 25 26 1 27 21 22 2 28 31 32 2 29 18 19 1 30 11 12 2 31 7 9 1 32 7 8 1 33 5 6 2 34 1 33 1 35 1 34 1 36 2 35 1 37 3 36 1 38 3 37 1 39 8 38 1 40 8 39 1 41 8 40 1 42 9 41 1 43 9 42 1 44 9 43 1 45 14 44 1 46 16 45 1 47 17 46 1 48 23 47 1 49 30 48 1 50 30 49 1 51 30 50 1 @MOLECULE FDBD02767 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2261 0.3645 0.2834 C.3 1 UNK1 -0.0280 2 C1 3.2162 -0.5895 0.9375 C.3 1 UNK1 0.0978 3 C2 2.6315 -1.1985 2.2062 C.3 1 UNK1 -0.0280 4 O 3.4894 -1.6702 0.0266 O.3 1 UNK1 -0.4584 5 C3 4.5874 -1.5425 -0.7536 C.2 1 UNK1 0.3411 6 O1 5.3296 -0.5758 -0.8142 O.2 1 UNK1 -0.2449 7 C4 4.7241 -2.7191 -1.6407 C.ar 1 UNK1 0.0834 8 C5 5.0902 -2.4605 -2.9802 C.ar 1 UNK1 0.0253 9 C6 5.2460 -3.4924 -3.9250 C.ar 1 UNK1 0.2200 10 C7 5.0149 -4.8010 -3.4705 C.ar 1 UNK1 0.0114 11 C8 4.6835 -5.0716 -2.1362 C.ar 1 UNK1 -0.0364 12 C9 4.5481 -4.0360 -1.2127 C.ar 1 UNK1 0.0553 13 Cl 4.2376 -4.4863 0.4255 Cl 1 UNK1 -0.0827 14 N 5.6227 -3.2186 -5.3056 N.am 1 UNK1 0.0028 15 C10 5.2262 -2.0166 -5.8791 C.2 1 UNK1 0.4279 16 O2 4.4818 -1.1695 -5.3871 O.2 1 UNK1 -0.2137 17 C11 5.6840 -1.7475 -7.2451 C.2 1 UNK1 0.1289 18 C12 6.3092 -2.6798 -7.9699 C.2 1 UNK1 0.2994 19 C13 6.6832 -2.3124 -9.3979 C.3 1 UNK1 0.4783 20 F 5.5930 -1.8952 -10.0943 F 1 UNK1 -0.1610 21 F1 7.5707 -1.2835 -9.4162 F 1 UNK1 -0.1610 22 F2 7.2398 -3.3108 -10.1250 F 1 UNK1 -0.1610 23 N1 6.5917 -3.9127 -7.3846 N.am 1 UNK1 -0.0689 24 C14 7.2409 -4.9672 -8.1661 C.3 1 UNK1 0.1441 25 C15 6.3463 -4.1865 -6.0281 C.2 1 UNK1 0.6720 26 O3 6.7943 -5.2212 -5.5264 O.2 1 UNK1 -0.1523 27 H 2.6608 0.7771 -0.6030 H 1 UNK1 0.0265 28 H1 1.9884 1.1543 0.9650 H 1 UNK1 0.0265 29 H2 1.3334 -0.1675 0.0286 H 1 UNK1 0.0265 30 H3 4.1020 -0.0399 1.1787 H 1 UNK1 0.0728 31 H4 1.7459 -1.7476 1.9629 H 1 UNK1 0.0265 32 H5 2.3889 -0.4184 2.8973 H 1 UNK1 0.0265 33 H6 3.3491 -1.8571 2.6492 H 1 UNK1 0.0265 34 H7 5.2484 -1.4844 -3.2755 H 1 UNK1 0.0692 35 H8 5.0913 -5.5848 -4.1375 H 1 UNK1 0.0684 36 H9 4.5381 -6.0476 -1.8340 H 1 UNK1 0.0634 37 H10 5.5196 -0.8157 -7.6570 H 1 UNK1 0.0787 38 H11 7.3754 -5.8339 -7.5532 H 1 UNK1 0.0990 39 H12 8.1937 -4.6216 -8.5092 H 1 UNK1 0.0990 40 H13 6.6280 -5.2166 -9.0069 H 1 UNK1 0.0990 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 25 am 8 14 15 am 9 23 25 am 10 18 23 1 11 17 18 2 12 15 17 1 13 1 2 1 14 2 4 1 15 4 5 1 16 5 7 1 17 9 14 1 18 23 24 1 19 18 19 1 20 19 22 1 21 19 21 1 22 19 20 1 23 15 16 2 24 25 26 2 25 12 13 1 26 5 6 2 27 2 3 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 3 33 1 35 8 34 1 36 10 35 1 37 11 36 1 38 17 37 1 39 24 38 1 40 24 39 1 41 24 40 1 @MOLECULE FDBD02768 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5354 -0.0862 1.1225 C.3 1 UNK1 0.0011 2 C1 2.4468 -0.1322 0.0497 C.3 1 UNK1 0.1991 3 C2 1.7122 1.2100 -0.0631 C.3 1 UNK1 0.0011 4 N 2.9712 -0.6360 -1.2382 N.am 1 UNK1 0.0966 5 C3 3.7436 0.2103 -2.0236 C.2 1 UNK1 0.4679 6 O 4.1665 1.2975 -1.6280 O.2 1 UNK1 -0.2091 7 C4 4.0656 -0.2613 -3.4047 C.2 1 UNK1 0.1609 8 C5 3.7384 -1.5283 -3.7094 C.2 1 UNK1 0.1191 9 C6 4.0022 -2.1561 -5.0552 C.3 1 UNK1 -0.0166 10 N1 3.1635 -2.3918 -2.8122 N.2 1 UNK1 0.0344 11 C7 2.8242 -1.9379 -1.6573 C.2 1 UNK1 0.7058 12 O1 2.3049 -2.8328 -0.7956 O.2 1 UNK1 -0.2669 13 Br 4.8566 0.9611 -4.5772 Br 1 UNK1 -0.0376 14 H 4.0258 -1.0358 1.1740 H 1 UNK1 0.0295 15 H1 3.0928 0.1385 2.0704 H 1 UNK1 0.0295 16 H2 4.2494 0.6709 0.8739 H 1 UNK1 0.0295 17 H3 1.7071 -0.8424 0.3552 H 1 UNK1 0.1098 18 H4 2.4017 1.9695 -0.3676 H 1 UNK1 0.0295 19 H5 1.2937 1.4685 0.8871 H 1 UNK1 0.0295 20 H6 0.9289 1.1281 -0.7874 H 1 UNK1 0.0295 21 H7 3.6530 -3.1675 -5.0516 H 1 UNK1 0.0294 22 H8 5.0532 -2.1424 -5.2553 H 1 UNK1 0.0294 23 H9 3.4875 -1.6038 -5.8135 H 1 UNK1 0.0294 24 H10 2.0397 -2.5595 0.0605 H 1 UNK1 0.3695 @BOND 1 4 11 1 2 4 5 am 3 10 11 2 4 8 10 1 5 7 8 2 6 5 7 1 7 1 2 1 8 2 4 1 9 7 13 1 10 8 9 1 11 5 6 2 12 11 12 1 13 2 3 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 12 24 1 @MOLECULE FDBD02769 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0529 2 C1 1.4167 2.0553 -0.0004 C.3 1 UNK1 -0.0512 3 C2 2.1328 1.5619 -1.2592 C.3 1 UNK1 -0.0318 4 C3 2.1536 0.0321 -1.2676 C.3 1 UNK1 0.0422 5 C4 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0318 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0512 7 N 2.8393 -0.4404 -2.4730 N.ar 1 UNK1 -0.2577 8 C6 3.9432 -1.2052 -2.3621 C.ar 1 UNK1 0.2602 9 O 4.3731 -1.5058 -1.2630 O.2 1 UNK1 -0.2672 10 C7 4.6002 -1.6579 -3.5339 C.ar 1 UNK1 0.0365 11 C8 5.8364 -2.5139 -3.6987 C.3 1 UNK1 -0.0206 12 C9 5.7894 -3.0065 -5.1617 C.3 1 UNK1 -0.0435 13 C10 4.9565 -1.8994 -5.8440 C.3 1 UNK1 -0.0116 14 C11 4.1046 -1.3119 -4.7395 C.ar 1 UNK1 0.0288 15 N1 2.9789 -0.5314 -4.8073 N.ar 1 UNK1 -0.3110 16 H 2.6208 -0.2815 -5.6735 H 1 UNK1 0.1701 17 C12 2.3620 -0.1140 -3.6884 C.ar 1 UNK1 0.3298 18 O1 1.3653 0.5769 -3.7754 O.2 1 UNK1 -0.2465 19 H1 -0.5289 1.8773 0.9072 H 1 UNK1 0.0265 20 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0265 21 H3 1.4019 3.1452 0.0056 H 1 UNK1 0.0266 22 H4 1.9439 1.6943 0.8826 H 1 UNK1 0.0266 23 H5 1.6057 1.9230 -2.1423 H 1 UNK1 0.0285 24 H6 3.1554 1.9392 -1.2670 H 1 UNK1 0.0285 25 H7 2.6808 -0.3290 -0.3846 H 1 UNK1 0.0530 26 H8 0.1910 -0.1364 -2.1398 H 1 UNK1 0.0285 27 H9 0.7330 -1.5874 -1.2628 H 1 UNK1 0.0285 28 H10 0.5293 -0.3651 0.8851 H 1 UNK1 0.0266 29 H11 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0266 30 H12 6.7341 -1.9198 -3.5277 H 1 UNK1 0.0315 31 H13 5.8051 -3.3605 -3.0128 H 1 UNK1 0.0315 32 H14 6.7914 -3.0586 -5.5877 H 1 UNK1 0.0272 33 H15 5.2870 -3.9712 -5.2321 H 1 UNK1 0.0272 34 H16 5.6122 -1.1361 -6.2631 H 1 UNK1 0.0328 35 H17 4.3249 -2.3264 -6.6230 H 1 UNK1 0.0328 @BOND 1 1 6 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 7 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 28 1 18 6 29 1 19 7 17 ar 20 7 8 ar 21 8 9 2 22 8 10 ar 23 10 14 ar 24 10 11 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 13 1 29 12 32 1 30 12 33 1 31 13 14 1 32 13 34 1 33 13 35 1 34 14 15 ar 35 15 16 1 36 15 17 ar 37 17 18 2 @MOLECULE FDBD02770 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0224 -0.1645 0.2208 C.3 1 UNK1 -0.0163 2 C1 2.5037 0.0566 0.0601 C.2 1 UNK1 0.1235 3 C2 3.0937 1.2601 0.0933 C.2 1 UNK1 0.1839 4 C3 4.5721 1.3054 -0.1010 C.2 1 UNK1 0.4725 5 O 5.0997 2.3585 -0.4544 O.2 1 UNK1 -0.2087 6 N 5.2520 0.1102 0.1028 N.am 1 UNK1 0.0996 7 C4 4.4966 -1.0184 -0.1060 C.2 1 UNK1 0.7061 8 N1 3.2130 -1.1013 -0.1447 N.2 1 UNK1 0.0347 9 O1 5.1430 -2.1708 -0.3105 O.2 1 UNK1 -0.2669 10 C5 6.7619 0.0947 0.1242 C.3 1 UNK1 0.2057 11 C6 7.3566 1.3601 0.8034 C.3 1 UNK1 0.0037 12 C7 7.3282 -1.0864 0.9583 C.3 1 UNK1 0.0037 13 C8 7.3084 0.0083 -1.3120 C.3 1 UNK1 0.0037 14 Cl 2.2658 2.7555 0.2905 Cl 1 UNK1 -0.0708 15 H 0.8088 -1.2109 0.1556 H 1 UNK1 0.0294 16 H1 0.4981 0.3555 -0.5535 H 1 UNK1 0.0294 17 H2 0.7080 0.2049 1.1745 H 1 UNK1 0.0294 18 H3 4.6592 -2.9599 -0.4562 H 1 UNK1 0.3695 19 H4 7.0161 2.2344 0.2890 H 1 UNK1 0.0298 20 H5 8.4250 1.3169 0.7646 H 1 UNK1 0.0298 21 H6 7.0380 1.4001 1.8241 H 1 UNK1 0.0298 22 H7 6.9672 -2.0109 0.5583 H 1 UNK1 0.0298 23 H8 7.0103 -0.9895 1.9754 H 1 UNK1 0.0298 24 H9 8.3973 -1.0727 0.9159 H 1 UNK1 0.0298 25 H10 6.9080 -0.8588 -1.7944 H 1 UNK1 0.0298 26 H11 8.3758 -0.0601 -1.2839 H 1 UNK1 0.0298 27 H12 7.0212 0.8837 -1.8562 H 1 UNK1 0.0298 @BOND 1 2 8 1 2 2 3 2 3 7 8 2 4 6 7 1 5 4 6 am 6 3 4 1 7 1 2 1 8 3 14 1 9 6 10 1 10 10 13 1 11 10 12 1 12 10 11 1 13 7 9 1 14 4 5 2 15 1 15 1 16 1 16 1 17 1 17 1 18 9 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBD02771 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1394 1.4963 0.2664 C.3 1 UNK1 -0.0397 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0555 3 C2 0.8429 -0.6402 1.1108 C.3 1 UNK1 -0.0397 4 C3 -1.3635 -0.6410 -0.0211 C.ar 1 UNK1 -0.0246 5 C4 -1.9635 -1.0328 1.1610 C.ar 1 UNK1 -0.0566 6 C5 -3.2161 -1.6171 1.1398 C.ar 1 UNK1 -0.0614 7 C6 -3.8689 -1.8092 -0.0635 C.ar 1 UNK1 -0.0617 8 C7 -3.2692 -1.4167 -1.2455 C.ar 1 UNK1 -0.0614 9 C8 -2.0185 -0.8285 -1.2239 C.ar 1 UNK1 -0.0566 10 N 0.6600 -0.2123 -1.2903 N.am 1 UNK1 -0.2904 11 C9 1.8902 0.2928 -1.5093 C.2 1 UNK1 0.3005 12 O 2.4540 0.9213 -0.6343 O.2 1 UNK1 -0.2528 13 N1 2.4955 0.1012 -2.6981 N.am 1 UNK1 -0.2952 14 C10 3.8327 0.6502 -2.9362 C.3 1 UNK1 0.0397 15 C11 4.2793 0.2978 -4.3317 C.ar 1 UNK1 -0.0120 16 C12 5.1405 -0.7642 -4.5345 C.ar 1 UNK1 -0.0557 17 C13 5.5502 -1.0876 -5.8144 C.ar 1 UNK1 -0.0614 18 C14 5.0989 -0.3490 -6.8926 C.ar 1 UNK1 -0.0604 19 C15 4.2379 0.7130 -6.6911 C.ar 1 UNK1 -0.0431 20 C16 3.8229 1.0336 -5.4106 C.ar 1 UNK1 0.0456 21 Cl 2.7413 2.3675 -5.1567 Cl 1 UNK1 -0.0832 22 H 0.8483 1.9570 0.2831 H 1 UNK1 0.0253 23 H1 -0.7384 1.9495 -0.5235 H 1 UNK1 0.0253 24 H2 -0.6289 1.6512 1.2279 H 1 UNK1 0.0253 25 H3 0.3533 -0.4853 2.0722 H 1 UNK1 0.0253 26 H4 0.9437 -1.7091 0.9224 H 1 UNK1 0.0253 27 H5 1.8306 -0.1795 1.1275 H 1 UNK1 0.0253 28 H6 -1.4536 -0.8827 2.1011 H 1 UNK1 0.0621 29 H7 -3.6846 -1.9238 2.0633 H 1 UNK1 0.0618 30 H8 -4.8472 -2.2664 -0.0801 H 1 UNK1 0.0618 31 H9 -3.7791 -1.5671 -2.1856 H 1 UNK1 0.0618 32 H10 -1.5499 -0.5218 -2.1474 H 1 UNK1 0.0621 33 H11 0.2103 -0.7137 -1.9883 H 1 UNK1 0.1511 34 H12 2.0457 -0.4002 -3.3961 H 1 UNK1 0.1506 35 H13 3.8052 1.7343 -2.8264 H 1 UNK1 0.0512 36 H14 4.5321 0.2295 -2.2138 H 1 UNK1 0.0512 37 H15 5.4937 -1.3413 -3.6926 H 1 UNK1 0.0621 38 H16 6.2234 -1.9172 -5.9722 H 1 UNK1 0.0618 39 H17 5.4196 -0.6019 -7.8924 H 1 UNK1 0.0618 40 H18 3.8856 1.2900 -7.5334 H 1 UNK1 0.0632 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 28 1 15 6 7 ar 16 6 29 1 17 7 8 ar 18 7 30 1 19 8 9 ar 20 8 31 1 21 9 32 1 22 10 11 am 23 10 33 1 24 11 12 2 25 11 13 am 26 13 14 1 27 13 34 1 28 14 15 1 29 14 35 1 30 14 36 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 38 1 37 18 19 ar 38 18 39 1 39 19 20 ar 40 19 40 1 41 20 21 1 @MOLECULE FDBD02772 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0043 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.2917 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0043 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.3019 5 O -0.0182 -0.0581 -2.2184 O.2 1 UNK1 -0.2527 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2964 7 C3 0.0162 -2.7448 -2.4489 C.3 1 UNK1 0.0246 8 C4 1.4500 -2.8678 -2.9681 C.3 1 UNK1 -0.0345 9 C5 1.5076 -3.9410 -4.0572 C.3 1 UNK1 -0.0514 10 C6 0.9148 -3.3845 -5.3534 C.3 1 UNK1 -0.0530 11 C7 -0.6107 -3.3500 -5.2426 C.3 1 UNK1 -0.0531 12 C8 -1.1076 -4.6576 -4.6233 C.3 1 UNK1 -0.0530 13 C9 -1.7032 -4.3745 -3.2427 C.3 1 UNK1 -0.0514 14 C10 -0.5725 -4.1411 -2.2386 C.3 1 UNK1 -0.0345 15 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0429 16 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0429 17 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0429 18 H3 -0.9979 -0.9406 1.5900 H 1 UNK1 0.0429 19 H4 0.5496 -1.6879 1.1262 H 1 UNK1 0.0429 20 H5 0.5371 -0.1514 2.0246 H 1 UNK1 0.0429 21 H6 0.0329 -2.5087 -0.3389 H 1 UNK1 0.1505 22 H7 -0.5879 -2.2017 -3.1757 H 1 UNK1 0.0499 23 H8 1.7695 -1.9117 -3.3829 H 1 UNK1 0.0283 24 H9 2.1109 -3.1469 -2.1475 H 1 UNK1 0.0283 25 H10 2.5445 -4.2311 -4.2270 H 1 UNK1 0.0266 26 H11 0.9340 -4.8119 -3.7398 H 1 UNK1 0.0266 27 H12 1.2900 -2.3749 -5.5204 H 1 UNK1 0.0265 28 H13 1.2041 -4.0225 -6.1885 H 1 UNK1 0.0265 29 H14 -0.9102 -2.5127 -4.6122 H 1 UNK1 0.0265 30 H15 -1.0444 -3.2304 -6.2354 H 1 UNK1 0.0265 31 H16 -1.8713 -5.0965 -5.2654 H 1 UNK1 0.0265 32 H17 -0.2737 -5.3524 -4.5237 H 1 UNK1 0.0265 33 H18 -2.3330 -3.4863 -3.2937 H 1 UNK1 0.0266 34 H19 -2.3025 -5.2272 -2.9235 H 1 UNK1 0.0266 35 H20 0.2057 -4.8897 -2.3874 H 1 UNK1 0.0283 36 H21 -0.9646 -4.2212 -1.2248 H 1 UNK1 0.0283 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 am 7 3 18 1 8 3 19 1 9 3 20 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 21 1 14 7 14 1 15 7 8 1 16 7 22 1 17 8 9 1 18 8 23 1 19 8 24 1 20 9 10 1 21 9 25 1 22 9 26 1 23 10 11 1 24 10 27 1 25 10 28 1 26 11 12 1 27 11 29 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 14 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 @MOLECULE FDBD02773 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.1697 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.2324 3 Cl 0.8460 -0.5855 -1.4814 Cl 1 UNK1 -0.0788 4 Cl1 0.8741 -0.6013 1.4627 Cl 1 UNK1 -0.0788 5 Cl2 -1.6894 -0.6281 0.0148 Cl 1 UNK1 -0.0788 6 N 1.3557 2.0329 0.0000 N.am 1 UNK1 -0.2706 7 C2 1.6857 3.1009 0.7529 C.2 1 UNK1 0.3035 8 O 0.8426 3.6436 1.4408 O.2 1 UNK1 -0.2527 9 N1 2.9501 3.5674 0.7434 N.am 1 UNK1 -0.2706 10 C3 3.3087 4.7284 1.5617 C.3 1 UNK1 0.1697 11 C4 4.7367 4.5618 2.0852 C.3 1 UNK1 0.2324 12 Cl3 5.1781 5.9907 3.0924 Cl 1 UNK1 -0.0788 13 Cl4 4.8391 3.0660 3.0865 Cl 1 UNK1 -0.0788 14 Cl5 5.8757 4.4326 0.6935 Cl 1 UNK1 -0.0788 15 O1 3.2276 5.9140 0.7681 O.3 1 UNK1 -0.3702 16 O2 -0.7098 1.9991 -1.1473 O.3 1 UNK1 -0.3702 17 H -0.5289 1.8773 0.9072 H 1 UNK1 0.0849 18 H1 2.0283 1.5999 -0.5487 H 1 UNK1 0.1528 19 H2 3.6226 3.1345 0.1946 H 1 UNK1 0.1528 20 H3 2.6201 4.8065 2.4031 H 1 UNK1 0.0849 21 H4 3.8149 5.9140 -0.0001 H 1 UNK1 0.2119 22 H5 -0.3104 1.7238 -1.9838 H 1 UNK1 0.2119 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 5 1 8 6 7 am 9 6 18 1 10 7 8 2 11 7 9 am 12 9 10 1 13 9 19 1 14 10 11 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 1 19 11 14 1 20 15 21 1 21 16 22 1 @MOLECULE FDBD02774 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5272 1.2276 -0.2668 C.3 1 UNK1 -0.0188 2 C1 -0.0485 -0.1998 -0.1992 C.2 1 UNK1 0.0823 3 N 0.1439 -0.7664 0.9537 N.2 1 UNK1 -0.1818 4 N1 0.0585 -0.0092 2.1294 N.am 1 UNK1 -0.1902 5 C2 0.1411 -0.6166 3.3297 C.2 1 UNK1 0.3234 6 O -0.0275 0.0250 4.3485 O.2 1 UNK1 -0.2507 7 N2 0.4107 -1.9352 3.4005 N.am 1 UNK1 -0.2680 8 C3 0.3013 -2.6069 4.6229 C.ar 1 UNK1 0.0402 9 C4 0.4308 -1.9067 5.8149 C.ar 1 UNK1 -0.0050 10 C5 0.3223 -2.5728 7.0226 C.ar 1 UNK1 0.1279 11 C6 0.0848 -3.9368 7.0432 C.ar 1 UNK1 0.0089 12 C7 -0.0447 -4.6369 5.8556 C.ar 1 UNK1 0.1279 13 C8 0.0575 -3.9736 4.6458 C.ar 1 UNK1 -0.0050 14 F -0.2764 -5.9677 5.8783 F 1 UNK1 -0.2053 15 F1 0.4486 -1.8920 8.1827 F 1 UNK1 -0.2053 16 C9 0.2011 -0.9515 -1.4391 C.ar 1 UNK1 0.1002 17 C10 -0.8085 -1.7781 -1.9747 C.ar 1 UNK1 0.0859 18 C11 -0.5456 -2.4821 -3.1548 C.ar 1 UNK1 -0.0442 19 C12 0.6974 -2.3355 -3.7457 C.ar 1 UNK1 -0.0428 20 C13 1.6392 -1.5050 -3.1609 C.ar 1 UNK1 0.0283 21 N3 1.3745 -0.8448 -2.0527 N.ar 1 UNK1 -0.2529 22 C14 -2.1153 -1.8983 -1.3037 C.2 1 UNK1 0.3389 23 O1 -2.3738 -1.1956 -0.3467 O.2 1 UNK1 -0.2451 24 O2 -3.0235 -2.7875 -1.7517 O.3 1 UNK1 -0.4771 25 H 0.3317 1.8984 -0.2851 H 1 UNK1 0.0294 26 H1 -1.1187 1.3699 -1.1712 H 1 UNK1 0.0294 27 H2 -1.1409 1.4467 0.6070 H 1 UNK1 0.0294 28 H3 -0.0601 0.9523 2.0795 H 1 UNK1 0.1788 29 H4 0.6807 -2.4185 2.6040 H 1 UNK1 0.1564 30 H5 0.6164 -0.8429 5.7993 H 1 UNK1 0.0665 31 H6 0.0007 -4.4554 7.9868 H 1 UNK1 0.0675 32 H7 -0.0439 -4.5199 3.7197 H 1 UNK1 0.0665 33 H8 -1.2943 -3.1248 -3.5939 H 1 UNK1 0.0627 34 H9 0.9317 -2.8656 -4.6570 H 1 UNK1 0.0633 35 H10 2.6080 -1.3937 -3.6250 H 1 UNK1 0.0830 36 H11 -3.8663 -2.8301 -1.2794 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 16 1 7 3 4 1 8 4 5 am 9 4 28 1 10 5 6 2 11 5 7 am 12 7 8 1 13 7 29 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 30 1 18 10 11 ar 19 10 15 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 14 1 24 13 32 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 22 1 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 ar 34 20 35 1 35 22 23 2 36 22 24 1 37 24 36 1 @MOLECULE FDBD02775 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2268 1.4534 0.0138 C.3 1 UNK1 0.0043 2 N 0.1193 -0.0076 0.0038 N.am 1 UNK1 -0.2917 3 C1 0.0139 -0.7430 1.2665 C.3 1 UNK1 0.0043 4 C2 0.1173 -0.6751 -1.1670 C.2 1 UNK1 0.3019 5 O 0.2047 -0.0648 -2.2149 O.2 1 UNK1 -0.2527 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2961 7 C3 0.0162 -2.7448 -2.4489 C.3 1 UNK1 0.0279 8 C4 1.4584 -2.8851 -2.9944 C.3 1 UNK1 -0.0339 9 C5 1.3513 -4.1140 -3.9301 C.3 1 UNK1 -0.0480 10 C6 0.3994 -5.0754 -3.1915 C.3 1 UNK1 -0.0334 11 C7 1.2540 -5.9656 -2.2394 C.3 1 UNK1 -0.0376 12 C8 2.2739 -4.9794 -1.5926 C.3 1 UNK1 -0.0497 13 C9 1.4228 -4.1030 -0.6455 C.3 1 UNK1 -0.0496 14 C10 -0.0308 -4.6430 -0.8086 C.3 1 UNK1 -0.0360 15 C11 0.2508 -6.1679 -1.0498 C.3 1 UNK1 -0.0468 16 C12 -0.4561 -4.1971 -2.2402 C.3 1 UNK1 -0.0166 17 H 1.2775 1.7401 0.0577 H 1 UNK1 0.0429 18 H1 -0.2223 1.8570 -0.8936 H 1 UNK1 0.0429 19 H2 -0.2947 1.8502 0.8849 H 1 UNK1 0.0429 20 H3 -1.0362 -0.8497 1.5382 H 1 UNK1 0.0429 21 H4 0.4613 -1.7301 1.1504 H 1 UNK1 0.0429 22 H5 0.5383 -0.1963 2.0502 H 1 UNK1 0.0429 23 H6 -0.0514 -2.5062 -0.3402 H 1 UNK1 0.1505 24 H7 -0.6200 -2.2379 -3.1744 H 1 UNK1 0.0501 25 H8 1.7474 -1.9963 -3.5554 H 1 UNK1 0.0283 26 H9 2.1612 -3.0770 -2.1836 H 1 UNK1 0.0283 27 H10 0.9289 -3.8244 -4.8924 H 1 UNK1 0.0269 28 H11 2.3292 -4.5758 -4.0659 H 1 UNK1 0.0269 29 H12 -0.2123 -5.6598 -3.8788 H 1 UNK1 0.0307 30 H13 1.6673 -6.8731 -2.6797 H 1 UNK1 0.0304 31 H14 3.0275 -5.5283 -1.0278 H 1 UNK1 0.0268 32 H15 2.7455 -4.3639 -2.3587 H 1 UNK1 0.0268 33 H16 1.7584 -4.2204 0.3849 H 1 UNK1 0.0268 34 H17 1.4753 -3.0567 -0.9464 H 1 UNK1 0.0268 35 H18 -0.7210 -4.4034 0.0003 H 1 UNK1 0.0304 36 H19 -0.6459 -6.7054 -1.3582 H 1 UNK1 0.0271 37 H20 0.7270 -6.6368 -0.1887 H 1 UNK1 0.0271 38 H21 -1.5270 -4.3113 -2.4082 H 1 UNK1 0.0324 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 am 7 3 20 1 8 3 21 1 9 3 22 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 23 1 14 7 16 1 15 7 8 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 10 1 21 9 27 1 22 9 28 1 23 10 16 1 24 10 11 1 25 10 29 1 26 11 15 1 27 11 12 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 14 1 33 13 33 1 34 13 34 1 35 14 15 1 36 14 16 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 @MOLECULE FDBD02776 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0043 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.2917 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0043 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.3019 5 O -0.0182 -0.0581 -2.2184 O.2 1 UNK1 -0.2527 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2961 7 C3 0.0162 -2.7467 -2.4521 C.3 1 UNK1 0.0279 8 H -0.5750 -2.2007 -3.1821 H 1 UNK1 0.0501 9 C4 1.4665 -2.9135 -2.9643 C.3 1 UNK1 -0.0311 10 C5 1.5576 -4.4297 -3.3031 C.3 1 UNK1 -0.0359 11 H1 2.5624 -4.8187 -3.4788 H 1 UNK1 0.0304 12 C6 0.8344 -4.9854 -2.0160 C.3 1 UNK1 -0.0451 13 C7 -0.5095 -4.1950 -2.2423 C.3 1 UNK1 -0.0192 14 H2 -1.2695 -4.3245 -1.4717 H 1 UNK1 0.0321 15 C8 -0.8637 -4.7454 -3.6531 C.3 1 UNK1 -0.0334 16 H3 -1.2790 -5.7585 -3.5997 H 1 UNK1 0.0307 17 C9 -1.7927 -3.7821 -4.3986 C.3 1 UNK1 -0.0496 18 C10 -1.1081 -3.5269 -5.7628 C.3 1 UNK1 -0.0525 19 C11 0.4053 -3.6009 -5.4270 C.3 1 UNK1 -0.0497 20 C12 0.5020 -4.7319 -4.3952 C.3 1 UNK1 -0.0350 21 H4 0.6911 -5.7008 -4.8821 H 1 UNK1 0.0306 22 H5 1.0048 1.8381 0.0023 H 1 UNK1 0.0429 23 H6 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0429 24 H7 -0.5280 1.8123 0.9069 H 1 UNK1 0.0429 25 H8 -0.9979 -0.9406 1.5900 H 1 UNK1 0.0429 26 H9 0.5496 -1.6879 1.1262 H 1 UNK1 0.0429 27 H10 0.5371 -0.1514 2.0246 H 1 UNK1 0.0429 28 H11 0.0329 -2.5087 -0.3389 H 1 UNK1 0.1505 29 H12 1.6871 -2.2764 -3.8031 H 1 UNK1 0.0286 30 H13 2.1641 -2.6813 -2.1456 H 1 UNK1 0.0286 31 H14 0.6867 -6.0613 -2.0688 H 1 UNK1 0.0271 32 H15 1.3396 -4.6777 -1.1041 H 1 UNK1 0.0271 33 H16 -2.7687 -4.2606 -4.5665 H 1 UNK1 0.0268 34 H17 -1.9518 -2.8554 -3.8578 H 1 UNK1 0.0268 35 H18 -1.3774 -4.3007 -6.4818 H 1 UNK1 0.0265 36 H19 -1.3659 -2.5394 -6.1462 H 1 UNK1 0.0265 37 H20 0.9686 -3.8618 -6.3295 H 1 UNK1 0.0268 38 H21 0.7404 -2.6447 -5.0493 H 1 UNK1 0.0268 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 am 7 3 25 1 8 3 26 1 9 3 27 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 28 1 14 7 8 1 15 7 13 1 16 7 9 1 17 9 10 1 18 9 29 1 19 9 30 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 31 1 25 12 32 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 20 1 30 15 17 1 31 17 18 1 32 17 33 1 33 17 34 1 34 18 19 1 35 18 35 1 36 18 36 1 37 19 20 1 38 19 37 1 39 19 38 1 40 20 21 1 @MOLECULE FDBD02777 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8880 -1.9294 2.3482 C.3 1 UNK1 0.0043 2 N 7.0908 -2.7227 2.5734 N.am 1 UNK1 -0.2910 3 C1 7.2090 -3.1758 3.9615 C.3 1 UNK1 0.0043 4 C2 8.1796 -2.9991 1.7181 C.2 1 UNK1 0.3153 5 O 9.1443 -3.5772 2.2262 O.2 1 UNK1 -0.2516 6 N1 8.1799 -2.6125 0.3676 N.am 1 UNK1 -0.1901 7 C3 7.3013 -1.6314 -0.1282 C.ar 1 UNK1 0.0472 8 C4 6.1641 -2.0296 -0.8540 C.ar 1 UNK1 -0.0383 9 C5 5.3497 -1.0646 -1.4506 C.ar 1 UNK1 -0.0402 10 C6 5.6831 0.2928 -1.3506 C.ar 1 UNK1 0.0594 11 C7 6.8165 0.6873 -0.6204 C.ar 1 UNK1 0.0610 12 C8 7.6199 -0.2738 0.0035 C.ar 1 UNK1 -0.0200 13 Cl 7.3087 2.3372 -0.5050 Cl 1 UNK1 -0.0820 14 Cl1 4.6844 1.4225 -2.1910 Cl 1 UNK1 -0.0820 15 C9 9.1925 -3.1664 -0.4843 C.2 1 UNK1 0.2584 16 O1 9.8400 -4.1659 -0.1669 O.2 1 UNK1 -0.2692 17 C10 9.5433 -2.6703 -1.8961 C.ar 1 UNK1 0.0379 18 C11 10.7253 -3.1935 -2.4679 C.ar 1 UNK1 -0.0462 19 C12 11.1077 -2.9054 -3.7896 C.ar 1 UNK1 -0.0192 20 C13 10.3282 -2.0808 -4.5900 C.ar 1 UNK1 0.1201 21 C14 9.1913 -1.5121 -4.0368 C.ar 1 UNK1 -0.0192 22 C15 8.8144 -1.8080 -2.7183 C.ar 1 UNK1 -0.0462 23 O2 10.7570 -1.8989 -5.8740 O.3 1 UNK1 -0.4951 24 C16 9.8357 -1.2712 -6.7644 C.3 1 UNK1 0.0788 25 H 5.8488 -1.6241 1.3234 H 1 UNK1 0.0429 26 H1 5.9083 -1.0643 2.9776 H 1 UNK1 0.0429 27 H2 5.0244 -2.5177 2.5784 H 1 UNK1 0.0429 28 H3 6.3249 -2.9070 4.5009 H 1 UNK1 0.0429 29 H4 8.0593 -2.7124 4.4168 H 1 UNK1 0.0429 30 H5 7.3292 -4.2389 3.9807 H 1 UNK1 0.0429 31 H6 5.9324 -3.0311 -0.9453 H 1 UNK1 0.0637 32 H7 4.5023 -1.3512 -1.9652 H 1 UNK1 0.0633 33 H8 8.4415 0.0157 0.5568 H 1 UNK1 0.0651 34 H9 11.3272 -3.8069 -1.8965 H 1 UNK1 0.0626 35 H10 11.9773 -3.3112 -4.1692 H 1 UNK1 0.0654 36 H11 8.6172 -0.8654 -4.5999 H 1 UNK1 0.0654 37 H12 7.9608 -1.3691 -2.3391 H 1 UNK1 0.0626 38 H13 10.2800 -1.1835 -7.7338 H 1 UNK1 0.0660 39 H14 9.5900 -0.2974 -6.3952 H 1 UNK1 0.0660 40 H15 8.9461 -1.8619 -6.8319 H 1 UNK1 0.0660 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 4 am 15 4 6 am 16 6 15 am 17 15 17 1 18 20 23 1 19 23 24 1 20 15 16 2 21 6 7 1 22 10 14 1 23 11 13 1 24 4 5 2 25 2 3 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 3 29 1 31 3 30 1 32 8 31 1 33 9 32 1 34 12 33 1 35 18 34 1 36 19 35 1 37 21 36 1 38 22 37 1 39 24 38 1 40 24 39 1 41 24 40 1 @MOLECULE FDBD02778 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0629 -0.2801 0.5799 C.1 1 UNK1 -0.1173 2 C1 2.2400 -0.1141 0.4057 C.1 1 UNK1 -0.0832 3 C2 3.6915 0.0606 0.1933 C.3 1 UNK1 0.0856 4 C3 4.0345 -0.0340 -1.2964 C.3 1 UNK1 -0.0350 5 N 4.1949 1.3187 0.7752 N.am 1 UNK1 -0.2749 6 C4 3.4049 2.5295 0.5523 C.3 1 UNK1 0.0058 7 C5 5.4959 1.2882 1.2845 C.2 1 UNK1 0.3071 8 O 6.1974 0.2842 1.1697 O.2 1 UNK1 -0.2523 9 N1 5.8987 2.4439 1.9161 N.am 1 UNK1 -0.2693 10 C6 7.1824 2.7549 2.4148 C.ar 1 UNK1 0.0349 11 C7 8.2989 1.9243 2.2844 C.ar 1 UNK1 -0.0391 12 C8 9.5401 2.3107 2.8046 C.ar 1 UNK1 -0.0416 13 C9 9.6733 3.5378 3.4460 C.ar 1 UNK1 0.0411 14 C10 8.5745 4.3818 3.5751 C.ar 1 UNK1 -0.0416 15 C11 7.3330 3.9888 3.0638 C.ar 1 UNK1 -0.0391 16 Cl 11.1999 4.0151 4.0778 Cl 1 UNK1 -0.0835 17 H 0.0890 -0.4174 0.7240 H 1 UNK1 0.1229 18 H1 4.1858 -0.7368 0.7078 H 1 UNK1 0.0635 19 H2 3.5470 0.7579 -1.8256 H 1 UNK1 0.0257 20 H3 3.7027 -0.9763 -1.6797 H 1 UNK1 0.0257 21 H4 5.0934 0.0503 -1.4246 H 1 UNK1 0.0257 22 H5 2.4473 2.2627 0.1565 H 1 UNK1 0.0429 23 H6 3.9137 3.1645 -0.1425 H 1 UNK1 0.0429 24 H7 3.2758 3.0470 1.4799 H 1 UNK1 0.0429 25 H8 5.2087 3.1362 2.0340 H 1 UNK1 0.1564 26 H9 8.2076 1.0176 1.8001 H 1 UNK1 0.0636 27 H10 10.3558 1.6853 2.7122 H 1 UNK1 0.0633 28 H11 8.6751 5.2944 4.0463 H 1 UNK1 0.0633 29 H12 6.5185 4.6143 3.1654 H 1 UNK1 0.0636 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 3 8 2 3 1 9 3 5 1 10 5 7 am 11 7 9 am 12 9 10 1 13 13 16 1 14 7 8 2 15 5 6 1 16 3 4 1 17 1 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 6 24 1 25 9 25 1 26 11 26 1 27 12 27 1 28 14 28 1 29 15 29 1 @MOLECULE FDBD02779 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4149 1.4165 -0.0620 C.3 1 UNK1 0.0320 2 N 0.2049 -0.0332 -0.0370 N.am 1 UNK1 -0.1680 3 C1 0.2338 -0.6981 1.1350 C.2 1 UNK1 0.3292 4 O 0.4340 -0.0948 2.1715 O.2 1 UNK1 -0.2501 5 N1 0.0406 -2.0318 1.1580 N.am 1 UNK1 -0.2677 6 C2 0.1673 -2.7366 2.3608 C.ar 1 UNK1 0.0363 7 C3 0.7013 -4.0188 2.3626 C.ar 1 UNK1 -0.0393 8 C4 0.8253 -4.7125 3.5503 C.ar 1 UNK1 -0.0446 9 C5 0.4183 -4.1318 4.7382 C.ar 1 UNK1 0.0363 10 C6 -0.1148 -2.8540 4.7398 C.ar 1 UNK1 0.0567 11 C7 -0.2353 -2.1531 3.5543 C.ar 1 UNK1 -0.0210 12 Cl -0.6255 -2.1289 6.2321 Cl 1 UNK1 -0.0823 13 Br 0.5899 -5.0850 6.3624 Br 1 UNK1 -0.0488 14 O1 -0.0283 -0.7357 -1.2441 O.3 1 UNK1 -0.2795 15 C8 1.1604 -1.2125 -1.8780 C.3 1 UNK1 0.0625 16 H 1.4780 1.6277 -0.1772 H 1 UNK1 0.0454 17 H1 -0.1342 1.8487 -0.8985 H 1 UNK1 0.0454 18 H2 0.0571 1.8516 0.8711 H 1 UNK1 0.0454 19 H3 -0.1861 -2.5032 0.3412 H 1 UNK1 0.1564 20 H4 1.0189 -4.4731 1.4358 H 1 UNK1 0.0636 21 H5 1.2402 -5.7097 3.5517 H 1 UNK1 0.0630 22 H6 -0.6508 -1.1562 3.5555 H 1 UNK1 0.0651 23 H7 1.8081 -0.3690 -2.1168 H 1 UNK1 0.0547 24 H8 1.6828 -1.8930 -1.2056 H 1 UNK1 0.0547 25 H9 0.8967 -1.7392 -2.7952 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 am 6 2 14 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 19 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 20 1 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 22 1 22 14 15 1 23 15 23 1 24 15 24 1 25 15 25 1 @MOLECULE FDBD02780 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0460 1.5329 -0.0295 C.3 1 UNK1 -0.0307 2 C1 -0.0197 0.0031 -0.0301 C.3 1 UNK1 0.0868 3 O -1.3585 -0.4963 -0.0163 O.3 1 UNK1 -0.4908 4 C2 -1.5135 -1.8475 -0.0151 C.ar 1 UNK1 0.1388 5 C3 -0.3991 -2.6731 -0.0211 C.ar 1 UNK1 -0.0167 6 C4 -0.5556 -4.0452 -0.0198 C.ar 1 UNK1 -0.0369 7 C5 -1.8289 -4.5989 -0.0124 C.ar 1 UNK1 0.0364 8 C6 -2.9444 -3.7728 -0.0060 C.ar 1 UNK1 -0.0185 9 C7 -2.7868 -2.3997 -0.0020 C.ar 1 UNK1 0.0843 10 Cl -4.1814 -1.3659 0.0067 Cl 1 UNK1 -0.0797 11 N -1.9878 -5.9913 -0.0121 N.am 1 UNK1 -0.2693 12 C8 -3.0128 -6.5524 0.6595 C.2 1 UNK1 0.3060 13 O1 -3.7413 -5.8613 1.3451 O.2 1 UNK1 -0.2523 14 N1 -3.2301 -7.8796 0.5713 N.am 1 UNK1 -0.2915 15 C9 -4.3443 -8.4896 1.3013 C.3 1 UNK1 0.0043 16 C10 -2.3523 -8.7123 -0.2547 C.3 1 UNK1 0.0043 17 H 0.9752 1.9139 -0.0400 H 1 UNK1 0.0262 18 H1 -0.5753 1.8876 -0.9139 H 1 UNK1 0.0262 19 H2 -0.5568 1.8871 0.8659 H 1 UNK1 0.0262 20 H3 0.4910 -0.3511 -0.9256 H 1 UNK1 0.0694 21 H4 0.5095 -0.3515 0.8543 H 1 UNK1 0.0694 22 H5 0.5914 -2.2428 -0.0271 H 1 UNK1 0.0655 23 H6 0.3125 -4.6877 -0.0248 H 1 UNK1 0.0637 24 H7 -3.9351 -4.2029 -0.0003 H 1 UNK1 0.0652 25 H8 -1.3601 -6.5512 -0.4951 H 1 UNK1 0.1564 26 H9 -5.2828 -8.0463 0.9684 H 1 UNK1 0.0429 27 H10 -4.3608 -9.5623 1.1090 H 1 UNK1 0.0429 28 H11 -4.2182 -8.3138 2.3696 H 1 UNK1 0.0429 29 H12 -1.5199 -9.0733 0.3494 H 1 UNK1 0.0429 30 H13 -2.9155 -9.5615 -0.6416 H 1 UNK1 0.0429 31 H14 -1.9682 -8.1217 -1.0864 H 1 UNK1 0.0429 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 ar 16 7 11 1 17 8 9 ar 18 8 24 1 19 9 10 1 20 11 12 am 21 11 25 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE FDBD02781 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0476 1.5022 0.0309 C.3 1 UNK1 -0.0383 2 C1 -0.0194 -0.0045 0.0172 C.ar 1 UNK1 -0.0320 3 C2 -0.0126 -0.6836 -1.1874 C.ar 1 UNK1 -0.0557 4 C3 0.0128 -2.0643 -1.2035 C.ar 1 UNK1 -0.0401 5 C4 0.0319 -2.7716 -0.0083 C.ar 1 UNK1 0.0362 6 C5 0.0255 -2.0880 1.1999 C.ar 1 UNK1 -0.0218 7 C6 0.0053 -0.7057 1.2099 C.ar 1 UNK1 0.0456 8 Cl -0.0027 0.1508 2.7199 Cl 1 UNK1 -0.0832 9 N 0.0572 -4.1708 -0.0221 N.am 1 UNK1 -0.2693 10 C7 0.7402 -4.8418 0.9264 C.2 1 UNK1 0.3060 11 O 1.4146 -4.2335 1.7349 O.2 1 UNK1 -0.2523 12 N1 0.6758 -6.1870 0.9787 N.am 1 UNK1 -0.2915 13 C8 1.4183 -6.9163 2.0097 C.3 1 UNK1 0.0043 14 C9 -0.1366 -6.9198 0.0045 C.3 1 UNK1 0.0043 15 H 0.9730 1.8847 0.0243 H 1 UNK1 0.0278 16 H1 -0.5769 1.8637 -0.8507 H 1 UNK1 0.0278 17 H2 -0.5593 1.8478 0.9291 H 1 UNK1 0.0278 18 H3 -0.0275 -0.1336 -2.1167 H 1 UNK1 0.0621 19 H4 0.0173 -2.5937 -2.1449 H 1 UNK1 0.0636 20 H5 0.0400 -2.6353 2.1308 H 1 UNK1 0.0651 21 H6 -0.4169 -4.6576 -0.7143 H 1 UNK1 0.1564 22 H7 1.9599 -6.2082 2.6369 H 1 UNK1 0.0429 23 H8 0.7217 -7.4870 2.6239 H 1 UNK1 0.0429 24 H9 2.1258 -7.5965 1.5353 H 1 UNK1 0.0429 25 H10 0.4725 -7.1648 -0.8656 H 1 UNK1 0.0429 26 H11 -0.5076 -7.8386 0.4587 H 1 UNK1 0.0429 27 H12 -0.9793 -6.3013 -0.3044 H 1 UNK1 0.0429 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 4 19 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 20 1 15 7 8 1 16 9 10 am 17 9 21 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 14 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBD02782 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5626 -1.2821 0.0964 C.3 1 UNK1 0.0043 2 N 1.8601 -0.2003 -0.5782 N.am 1 UNK1 -0.2915 3 C1 0.4264 -0.3763 -0.7512 C.3 1 UNK1 0.0043 4 C2 2.4413 0.8047 -1.3596 C.2 1 UNK1 0.3060 5 O 1.7399 1.5752 -2.0094 O.2 1 UNK1 -0.2523 6 N1 3.8184 0.8373 -1.3389 N.am 1 UNK1 -0.2693 7 C3 4.6792 1.7267 -2.0201 C.ar 1 UNK1 0.0350 8 C4 4.2505 2.7200 -2.9014 C.ar 1 UNK1 -0.0370 9 C5 5.1781 3.5460 -3.5473 C.ar 1 UNK1 -0.0176 10 C6 6.5441 3.3849 -3.3222 C.ar 1 UNK1 0.1286 11 C7 6.9822 2.4255 -2.4105 C.ar 1 UNK1 -0.0176 12 C8 6.0548 1.5888 -1.7800 C.ar 1 UNK1 -0.0370 13 O1 7.3783 4.2601 -3.9777 O.3 1 UNK1 -0.4560 14 C9 8.5994 3.8137 -4.4287 C.ar 1 UNK1 0.1285 15 C10 9.6522 4.7298 -4.3626 C.ar 1 UNK1 -0.0180 16 C11 10.9215 4.3733 -4.8224 C.ar 1 UNK1 -0.0399 17 C12 11.1310 3.1025 -5.3558 C.ar 1 UNK1 0.0412 18 C13 10.0777 2.1937 -5.4515 C.ar 1 UNK1 -0.0399 19 C14 8.8045 2.5554 -5.0031 C.ar 1 UNK1 -0.0180 20 Cl 12.6977 2.6554 -5.9087 Cl 1 UNK1 -0.0835 21 H 3.6032 -1.0430 0.1657 H 1 UNK1 0.0429 22 H1 2.4411 -2.1879 -0.4600 H 1 UNK1 0.0429 23 H2 2.1599 -1.4106 1.0794 H 1 UNK1 0.0429 24 H3 0.0841 -1.1637 -0.1127 H 1 UNK1 0.0429 25 H4 0.2183 -0.6275 -1.7703 H 1 UNK1 0.0429 26 H5 -0.0777 0.5329 -0.4979 H 1 UNK1 0.0429 27 H6 4.2573 0.1561 -0.7799 H 1 UNK1 0.1564 28 H7 3.2417 2.8467 -3.0784 H 1 UNK1 0.0637 29 H8 4.8482 4.2791 -4.1944 H 1 UNK1 0.0655 30 H9 7.9885 2.3326 -2.2011 H 1 UNK1 0.0655 31 H10 6.3871 0.8600 -1.1292 H 1 UNK1 0.0637 32 H11 9.4914 5.6719 -3.9732 H 1 UNK1 0.0655 33 H12 11.7009 5.0475 -4.7676 H 1 UNK1 0.0633 34 H13 10.2380 1.2564 -5.8524 H 1 UNK1 0.0633 35 H14 8.0169 1.8949 -5.0957 H 1 UNK1 0.0655 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 4 am 15 4 6 am 16 6 7 1 17 10 13 1 18 13 14 1 19 17 20 1 20 4 5 2 21 2 3 1 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 6 27 1 29 8 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 19 35 1 @MOLECULE FDBD02783 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4123 1.4910 -0.0369 C.3 1 UNK1 -0.0397 2 C1 0.3342 -0.0140 -0.0349 C.ar 1 UNK1 -0.0503 3 C2 1.1244 -0.7447 0.8334 C.ar 1 UNK1 -0.0571 4 C3 1.0551 -2.1241 0.8377 C.ar 1 UNK1 -0.0402 5 C4 0.1908 -2.7771 -0.0311 C.ar 1 UNK1 0.0348 6 C5 -0.6013 -2.0405 -0.9019 C.ar 1 UNK1 -0.0402 7 C6 -0.5315 -0.6611 -0.8974 C.ar 1 UNK1 -0.0571 8 N 0.1186 -4.1747 -0.0296 N.am 1 UNK1 -0.2695 9 C7 0.2431 -4.8546 1.1275 C.2 1 UNK1 0.3045 10 O 0.5004 -4.2609 2.1568 O.2 1 UNK1 -0.2525 11 N1 0.0825 -6.1927 1.1434 N.am 1 UNK1 -0.2902 12 C8 0.2178 -6.9317 2.4011 C.3 1 UNK1 0.0555 13 C9 1.6319 -6.7430 2.9539 C.3 1 UNK1 -0.0397 14 C10 -0.8005 -6.4050 3.4143 C.3 1 UNK1 -0.0397 15 C11 -0.0329 -8.3968 2.1523 C.ar 1 UNK1 -0.0246 16 C12 0.5037 -9.3442 3.0040 C.ar 1 UNK1 -0.0566 17 C13 0.2738 -10.6880 2.7757 C.ar 1 UNK1 -0.0614 18 C14 -0.4931 -11.0845 1.6961 C.ar 1 UNK1 -0.0617 19 C15 -1.0305 -10.1370 0.8450 C.ar 1 UNK1 -0.0614 20 C16 -0.8041 -8.7929 1.0757 C.ar 1 UNK1 -0.0566 21 H -0.3082 1.8932 0.6753 H 1 UNK1 0.0278 22 H1 1.4172 1.8030 0.2475 H 1 UNK1 0.0278 23 H2 0.1845 1.8653 -1.0349 H 1 UNK1 0.0278 24 H3 1.7966 -0.2362 1.5087 H 1 UNK1 0.0621 25 H4 1.6727 -2.6942 1.5159 H 1 UNK1 0.0636 26 H5 -1.2742 -2.5455 -1.5790 H 1 UNK1 0.0636 27 H6 -1.1473 -0.0876 -1.5743 H 1 UNK1 0.0621 28 H7 -0.0210 -4.6541 -0.8612 H 1 UNK1 0.1564 29 H8 -0.1228 -6.6664 0.3222 H 1 UNK1 0.1511 30 H9 1.8132 -5.6833 3.1339 H 1 UNK1 0.0253 31 H10 1.7325 -7.2928 3.8897 H 1 UNK1 0.0253 32 H11 2.3573 -7.1182 2.2321 H 1 UNK1 0.0253 33 H12 -1.8079 -6.5394 3.0204 H 1 UNK1 0.0253 34 H13 -0.6998 -6.9548 4.3500 H 1 UNK1 0.0253 35 H14 -0.6192 -5.3453 3.5942 H 1 UNK1 0.0253 36 H15 1.1029 -9.0345 3.8474 H 1 UNK1 0.0621 37 H16 0.6936 -11.4283 3.4407 H 1 UNK1 0.0618 38 H17 -0.6722 -12.1344 1.5174 H 1 UNK1 0.0618 39 H18 -1.6294 -10.4467 0.0013 H 1 UNK1 0.0618 40 H19 -1.2239 -8.0527 0.4107 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 26 1 15 7 27 1 16 8 9 am 17 8 28 1 18 9 10 2 19 9 11 am 20 11 12 1 21 11 29 1 22 12 13 1 23 12 14 1 24 12 15 1 25 13 30 1 26 13 31 1 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 19 ar 38 18 38 1 39 19 20 ar 40 19 39 1 41 20 40 1 @MOLECULE FDBD02784 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0309 3.3168 -0.3792 C.3 1 UNK1 0.0043 2 N 3.0155 2.2451 -0.4336 N.am 1 UNK1 -0.2915 3 C1 3.7160 1.9857 0.8170 C.3 1 UNK1 0.0043 4 C2 3.3290 1.7114 -1.6869 C.2 1 UNK1 0.3060 5 O 2.7187 2.0622 -2.6917 O.2 1 UNK1 -0.2523 6 N1 4.3533 0.7878 -1.6879 N.am 1 UNK1 -0.2693 7 C3 4.9119 0.1185 -2.7999 C.ar 1 UNK1 0.0350 8 C4 4.5867 0.3972 -4.1289 C.ar 1 UNK1 -0.0370 9 C5 5.1805 -0.3220 -5.1724 C.ar 1 UNK1 -0.0176 10 C6 6.0972 -1.3335 -4.8974 C.ar 1 UNK1 0.1286 11 C7 6.4647 -1.5916 -3.5771 C.ar 1 UNK1 -0.0176 12 C8 5.8648 -0.8762 -2.5345 C.ar 1 UNK1 -0.0370 13 O1 6.6502 -1.9733 -5.9819 O.3 1 UNK1 -0.4560 14 C9 6.8515 -3.3330 -5.9172 C.ar 1 UNK1 0.1287 15 C10 5.9555 -4.2236 -5.3197 C.ar 1 UNK1 -0.0159 16 C11 6.2340 -5.5944 -5.3067 C.ar 1 UNK1 -0.0165 17 C12 7.3954 -6.0769 -5.9118 C.ar 1 UNK1 0.1203 18 C13 8.2520 -5.1921 -6.5676 C.ar 1 UNK1 -0.0165 19 C14 7.9846 -3.8217 -6.5669 C.ar 1 UNK1 -0.0159 20 O2 7.7543 -7.3957 -5.9652 O.3 1 UNK1 -0.4951 21 C15 7.4195 -8.1513 -4.8043 C.3 1 UNK1 0.0788 22 H 1.5735 3.4300 -1.3399 H 1 UNK1 0.0429 23 H1 2.5138 4.2312 -0.1041 H 1 UNK1 0.0429 24 H2 1.2820 3.0766 0.3463 H 1 UNK1 0.0429 25 H3 3.2482 2.5336 1.6081 H 1 UNK1 0.0429 26 H4 4.7365 2.2938 0.7247 H 1 UNK1 0.0429 27 H5 3.6779 0.9392 1.0368 H 1 UNK1 0.0429 28 H6 4.7412 0.5689 -0.8099 H 1 UNK1 0.1564 29 H7 3.9028 1.1397 -4.3435 H 1 UNK1 0.0637 30 H8 4.9377 -0.1015 -6.1509 H 1 UNK1 0.0655 31 H9 7.1774 -2.3085 -3.3693 H 1 UNK1 0.0655 32 H10 6.1268 -1.0831 -1.5580 H 1 UNK1 0.0637 33 H11 5.0877 -3.8697 -4.8877 H 1 UNK1 0.0655 34 H12 5.5804 -6.2492 -4.8495 H 1 UNK1 0.0655 35 H13 9.0871 -5.5522 -7.0554 H 1 UNK1 0.0655 36 H14 8.6253 -3.1706 -7.0471 H 1 UNK1 0.0655 37 H15 7.7360 -9.1650 -4.9350 H 1 UNK1 0.0660 38 H16 6.3603 -8.1248 -4.6547 H 1 UNK1 0.0660 39 H17 7.9107 -7.7314 -3.9515 H 1 UNK1 0.0660 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 14 15 ar 8 15 16 ar 9 14 19 ar 10 18 19 ar 11 17 18 ar 12 16 17 ar 13 1 2 1 14 2 4 am 15 4 6 am 16 6 7 1 17 10 13 1 18 13 14 1 19 17 20 1 20 20 21 1 21 4 5 2 22 2 3 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 6 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 19 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @MOLECULE FDBD02785 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0546 1.4090 0.4406 C.3 1 UNK1 0.0043 2 N 0.0412 -0.0365 0.2032 N.am 1 UNK1 -0.2915 3 C1 1.2958 -0.7484 -0.0527 C.3 1 UNK1 0.0043 4 C2 -1.1253 -0.7115 0.2203 C.2 1 UNK1 0.3060 5 O -2.1665 -0.1206 0.4328 O.2 1 UNK1 -0.2523 6 N1 -1.1375 -2.0414 0.0020 N.am 1 UNK1 -0.2693 7 C3 -2.3347 -2.7583 0.1152 C.ar 1 UNK1 0.0362 8 C4 -2.3261 -4.0503 0.6246 C.ar 1 UNK1 -0.0390 9 C5 -3.5080 -4.7560 0.7356 C.ar 1 UNK1 -0.0402 10 C6 -4.7008 -4.1773 0.3393 C.ar 1 UNK1 0.0594 11 C7 -4.7127 -2.8893 -0.1691 C.ar 1 UNK1 0.0610 12 C8 -3.5329 -2.1768 -0.2762 C.ar 1 UNK1 -0.0207 13 Cl -6.2110 -2.1663 -0.6653 Cl 1 UNK1 -0.0820 14 Cl1 -6.1846 -5.0676 0.4790 Cl 1 UNK1 -0.0820 15 H 1.0795 1.7764 0.3883 H 1 UNK1 0.0429 16 H1 -0.5492 1.9074 -0.3178 H 1 UNK1 0.0429 17 H2 -0.3567 1.6189 1.4280 H 1 UNK1 0.0429 18 H3 1.7180 -1.0915 0.8918 H 1 UNK1 0.0429 19 H4 1.1019 -1.6061 -0.6969 H 1 UNK1 0.0429 20 H5 2.0007 -0.0774 -0.5434 H 1 UNK1 0.0429 21 H6 -0.3169 -2.5018 -0.2337 H 1 UNK1 0.1564 22 H7 -1.3955 -4.5030 0.9335 H 1 UNK1 0.0636 23 H8 -3.5012 -5.7607 1.1317 H 1 UNK1 0.0633 24 H9 -3.5422 -1.1721 -0.6723 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 am 7 3 18 1 8 3 19 1 9 3 20 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 21 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 22 1 18 9 10 ar 19 9 23 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 24 1 @MOLECULE FDBD02786 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4485 1.4041 0.0815 C.3 1 UNK1 0.0043 2 N -0.1997 -0.0390 0.0406 N.am 1 UNK1 -0.2915 3 C1 0.0611 -0.7728 1.2815 C.3 1 UNK1 0.0043 4 C2 -0.2106 -0.6916 -1.1386 C.2 1 UNK1 0.3060 5 O -0.4271 -0.0826 -2.1685 O.2 1 UNK1 -0.2523 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2693 7 C3 -0.0893 -2.7138 -2.3863 C.ar 1 UNK1 0.0348 8 C4 -0.5882 -4.0097 -2.4028 C.ar 1 UNK1 -0.0404 9 C5 -0.6937 -4.6923 -3.5988 C.ar 1 UNK1 -0.0600 10 C6 -0.3030 -4.0868 -4.7790 C.ar 1 UNK1 -0.0616 11 C7 0.1946 -2.7967 -4.7659 C.ar 1 UNK1 -0.0600 12 C8 0.2972 -2.1066 -3.5739 C.ar 1 UNK1 -0.0404 13 H 0.4964 1.9387 -0.0155 H 1 UNK1 0.0429 14 H1 -1.1093 1.6823 -0.7396 H 1 UNK1 0.0429 15 H2 -0.9180 1.6651 1.0300 H 1 UNK1 0.0429 16 H3 0.0299 -0.0831 2.1249 H 1 UNK1 0.0429 17 H4 -0.6980 -1.5436 1.4141 H 1 UNK1 0.0429 18 H5 1.0456 -1.2377 1.2286 H 1 UNK1 0.0429 19 H6 0.2578 -2.4933 -0.3645 H 1 UNK1 0.1564 20 H7 -0.8932 -4.4833 -1.4813 H 1 UNK1 0.0636 21 H8 -1.0813 -5.7003 -3.6122 H 1 UNK1 0.0618 22 H9 -0.3865 -4.6227 -5.7129 H 1 UNK1 0.0618 23 H10 0.4992 -2.3266 -5.6893 H 1 UNK1 0.0618 24 H11 0.6857 -1.0990 -3.5644 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 am 7 3 16 1 8 3 17 1 9 3 18 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 19 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 20 1 18 9 10 ar 19 9 21 1 20 10 11 ar 21 10 22 1 22 11 12 ar 23 11 23 1 24 12 24 1 @MOLECULE FDBD02787 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6059 -2.2039 2.1351 C.3 1 UNK1 0.0043 2 N 0.7716 -1.7554 1.0175 N.am 1 UNK1 -0.2915 3 C1 -0.0783 -0.5715 1.1669 C.3 1 UNK1 0.0043 4 C2 0.7859 -2.4319 -0.1481 C.2 1 UNK1 0.3060 5 O 1.4913 -3.4144 -0.2721 O.2 1 UNK1 -0.2523 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2693 7 C3 0.1057 -2.6615 -2.4165 C.ar 1 UNK1 0.0353 8 C4 -0.0229 -1.9296 -3.5898 C.ar 1 UNK1 -0.0404 9 C5 0.0643 -2.5663 -4.8121 C.ar 1 UNK1 -0.0595 10 C6 0.2788 -3.9314 -4.8686 C.ar 1 UNK1 -0.0500 11 C7 0.4068 -4.6629 -3.7024 C.ar 1 UNK1 0.0566 12 C8 0.3267 -4.0310 -2.4767 C.ar 1 UNK1 -0.0288 13 C9 0.6395 -6.1504 -3.7686 C.3 1 UNK1 0.4175 14 F 0.6881 -6.5557 -5.1067 F 1 UNK1 -0.1659 15 F1 1.8516 -6.4610 -3.1430 F 1 UNK1 -0.1659 16 F2 -0.4052 -6.8153 -3.1176 F 1 UNK1 -0.1659 17 H 1.0442 -2.9092 2.7476 H 1 UNK1 0.0429 18 H1 2.5007 -2.6913 1.7478 H 1 UNK1 0.0429 19 H2 1.8936 -1.3450 2.7413 H 1 UNK1 0.0429 20 H3 0.0425 -0.1617 2.1697 H 1 UNK1 0.0429 21 H4 0.2107 0.1785 0.4307 H 1 UNK1 0.0429 22 H5 -1.1205 -0.8504 1.0115 H 1 UNK1 0.0429 23 H6 -0.5946 -1.2770 -1.0565 H 1 UNK1 0.1564 24 H7 -0.1911 -0.8637 -3.5463 H 1 UNK1 0.0636 25 H8 -0.0356 -1.9977 -5.7248 H 1 UNK1 0.0618 26 H9 0.3462 -4.4271 -5.8258 H 1 UNK1 0.0623 27 H10 0.4268 -4.6029 -1.5660 H 1 UNK1 0.0642 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 am 7 3 20 1 8 3 21 1 9 3 22 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 23 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 24 1 18 9 10 ar 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 12 ar 23 11 13 1 24 12 27 1 25 13 14 1 26 13 15 1 27 13 16 1 @MOLECULE FDBD02788 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6058 -2.2039 2.1351 C.3 1 UNK1 0.0043 2 N 0.7712 -1.7556 1.0177 N.am 1 UNK1 -0.2915 3 C1 -0.0798 -0.5726 1.1675 C.3 1 UNK1 0.0043 4 C2 0.7862 -2.4316 -0.1482 C.2 1 UNK1 0.3060 5 O 1.4926 -3.4135 -0.2726 O.2 1 UNK1 -0.2523 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2693 7 C3 0.1058 -2.6627 -2.4187 C.ar 1 UNK1 0.0362 8 C4 -0.0230 -1.9292 -3.5907 C.ar 1 UNK1 -0.0393 9 C5 0.0630 -2.5620 -4.8148 C.ar 1 UNK1 -0.0449 10 C6 0.2781 -3.9330 -4.8744 C.ar 1 UNK1 0.0330 11 C7 0.4070 -4.6674 -3.7011 C.ar 1 UNK1 0.0563 12 C8 0.3269 -4.0321 -2.4769 C.ar 1 UNK1 -0.0210 13 Cl 0.6753 -6.3810 -3.7742 Cl 1 UNK1 -0.0823 14 S 0.3867 -4.7411 -6.4364 S.3 1 UNK1 -0.0337 15 C9 0.1588 -3.3818 -7.6158 C.3 1 UNK1 0.3764 16 Cl1 0.2402 -4.0256 -9.2979 Cl 1 UNK1 -0.0351 17 F -1.0889 -2.7854 -7.4045 F 1 UNK1 -0.1762 18 F1 1.1677 -2.4303 -7.4313 F 1 UNK1 -0.1762 19 H 1.0448 -2.9100 2.7473 H 1 UNK1 0.0429 20 H1 2.5011 -2.6902 1.7476 H 1 UNK1 0.0429 21 H2 1.8926 -1.3449 2.7418 H 1 UNK1 0.0429 22 H3 0.4771 0.3157 0.8697 H 1 UNK1 0.0429 23 H4 -0.9619 -0.6772 0.5358 H 1 UNK1 0.0429 24 H5 -0.3879 -0.4762 2.2086 H 1 UNK1 0.0429 25 H6 -0.5948 -1.2772 -1.0564 H 1 UNK1 0.1564 26 H7 -0.1909 -0.8633 -3.5447 H 1 UNK1 0.0636 27 H8 -0.0373 -1.9910 -5.7260 H 1 UNK1 0.0630 28 H9 0.4274 -4.6021 -1.5651 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 am 7 3 22 1 8 3 23 1 9 3 24 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 25 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 26 1 18 9 10 ar 19 9 27 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 28 1 25 14 15 1 26 15 16 1 27 15 17 1 28 15 18 1 @MOLECULE FDBD02789 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3552 -0.6452 3.1701 C.3 1 UNK1 -0.0587 2 C1 1.9909 -1.2435 1.9125 C.3 1 UNK1 -0.0215 3 C2 1.1720 -2.4308 1.4002 C.3 1 UNK1 -0.0587 4 C3 2.1870 -0.1945 0.8329 C.ar 1 UNK1 -0.0447 5 C4 1.1101 0.5057 0.2767 C.ar 1 UNK1 -0.0566 6 C5 1.3217 1.4746 -0.7107 C.ar 1 UNK1 -0.0402 7 C6 2.6121 1.7640 -1.1708 C.ar 1 UNK1 0.0348 8 C7 3.6855 1.0638 -0.6235 C.ar 1 UNK1 -0.0402 9 C8 3.4758 0.0963 0.3681 C.ar 1 UNK1 -0.0566 10 N 2.7301 2.7592 -2.1675 N.am 1 UNK1 -0.2693 11 C9 3.8731 3.1956 -2.8008 C.2 1 UNK1 0.3060 12 O 4.9998 2.7630 -2.5638 O.2 1 UNK1 -0.2523 13 N1 3.6762 4.1945 -3.7598 N.am 1 UNK1 -0.2915 14 C10 2.4201 4.8662 -4.0577 C.3 1 UNK1 0.0043 15 C11 4.8590 4.8028 -4.3533 C.3 1 UNK1 0.0043 16 H 1.9442 0.1814 3.5088 H 1 UNK1 0.0235 17 H1 1.3120 -1.3902 3.9369 H 1 UNK1 0.0235 18 H2 0.3651 -0.3086 2.9437 H 1 UNK1 0.0235 19 H3 2.9621 -1.6056 2.1780 H 1 UNK1 0.0343 20 H4 0.1929 -2.0972 1.1265 H 1 UNK1 0.0235 21 H5 1.0948 -3.1696 2.1703 H 1 UNK1 0.0235 22 H6 1.6559 -2.8556 0.5456 H 1 UNK1 0.0235 23 H7 0.1501 0.3054 0.5981 H 1 UNK1 0.0621 24 H8 0.5151 1.9831 -1.1054 H 1 UNK1 0.0636 25 H9 4.6441 1.2597 -0.9517 H 1 UNK1 0.0636 26 H10 4.2840 -0.4102 0.7623 H 1 UNK1 0.0621 27 H11 1.8913 3.1946 -2.4434 H 1 UNK1 0.1564 28 H12 1.6159 4.3469 -3.5797 H 1 UNK1 0.0429 29 H13 2.2614 4.8729 -5.1158 H 1 UNK1 0.0429 30 H14 2.4594 5.8726 -3.6966 H 1 UNK1 0.0429 31 H15 5.7261 4.2397 -4.0776 H 1 UNK1 0.0429 32 H16 4.9589 5.8077 -3.9995 H 1 UNK1 0.0429 33 H17 4.7609 4.8079 -5.4188 H 1 UNK1 0.0429 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 4 1 9 7 10 1 10 10 11 am 11 11 13 am 12 13 15 1 13 13 14 1 14 11 12 2 15 2 3 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 5 23 1 24 6 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE FDBD02790 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4150 1.4165 -0.0620 C.3 1 UNK1 0.0320 2 N 0.2050 -0.0332 -0.0370 N.am 1 UNK1 -0.1680 3 C1 0.2338 -0.6981 1.1350 C.2 1 UNK1 0.3292 4 O 0.4342 -0.0948 2.1715 O.2 1 UNK1 -0.2501 5 N1 0.0406 -2.0318 1.1580 N.am 1 UNK1 -0.2677 6 C2 0.1673 -2.7367 2.3609 C.ar 1 UNK1 0.0363 7 C3 0.7013 -4.0188 2.3627 C.ar 1 UNK1 -0.0390 8 C4 0.8254 -4.7127 3.5503 C.ar 1 UNK1 -0.0402 9 C5 0.4179 -4.1321 4.7384 C.ar 1 UNK1 0.0594 10 C6 -0.1149 -2.8539 4.7399 C.ar 1 UNK1 0.0610 11 C7 -0.2353 -2.1531 3.5544 C.ar 1 UNK1 -0.0207 12 Cl -0.6251 -2.1284 6.2323 Cl 1 UNK1 -0.0820 13 Cl1 0.5743 -5.0076 6.2293 Cl 1 UNK1 -0.0820 14 O1 -0.0283 -0.7357 -1.2441 O.3 1 UNK1 -0.2795 15 C8 1.1603 -1.2126 -1.8781 C.3 1 UNK1 0.0625 16 H 1.4781 1.6276 -0.1773 H 1 UNK1 0.0454 17 H1 -0.1340 1.8487 -0.8986 H 1 UNK1 0.0454 18 H2 0.0573 1.8516 0.8711 H 1 UNK1 0.0454 19 H3 -0.1862 -2.5032 0.3412 H 1 UNK1 0.1564 20 H4 1.0189 -4.4731 1.4358 H 1 UNK1 0.0636 21 H5 1.2406 -5.7097 3.5517 H 1 UNK1 0.0633 22 H6 -0.6505 -1.1561 3.5556 H 1 UNK1 0.0651 23 H7 1.8081 -0.3691 -2.1169 H 1 UNK1 0.0547 24 H8 1.6828 -1.8931 -1.2057 H 1 UNK1 0.0547 25 H9 0.8966 -1.7393 -2.7952 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 am 6 2 14 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 19 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 20 1 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 22 1 22 14 15 1 23 15 23 1 24 15 24 1 25 15 25 1 @MOLECULE FDBD02791 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5410 1.7124 0.3481 C.3 1 UNK1 -0.0397 2 C1 -0.1506 0.2458 0.1535 C.3 1 UNK1 0.0555 3 C2 0.5024 -0.2821 1.4324 C.3 1 UNK1 -0.0397 4 C3 -1.3830 -0.5656 -0.1532 C.ar 1 UNK1 -0.0246 5 C4 -2.1728 -1.0392 0.8777 C.ar 1 UNK1 -0.0566 6 C5 -3.3032 -1.7835 0.5964 C.ar 1 UNK1 -0.0614 7 C6 -3.6440 -2.0537 -0.7157 C.ar 1 UNK1 -0.0617 8 C7 -2.8547 -1.5793 -1.7466 C.ar 1 UNK1 -0.0614 9 C8 -1.7266 -0.8314 -1.4655 C.ar 1 UNK1 -0.0566 10 N 0.7958 0.1360 -0.9594 N.am 1 UNK1 -0.2900 11 C9 1.9772 0.7824 -0.9056 C.2 1 UNK1 0.3069 12 O 2.2575 1.4568 0.0665 O.2 1 UNK1 -0.2523 13 N1 2.8479 0.6814 -1.9294 N.am 1 UNK1 -0.2586 14 C10 2.5612 -0.2195 -3.0486 C.3 1 UNK1 0.0098 15 C11 4.0258 1.4369 -1.9234 C.ar 1 UNK1 0.0374 16 C12 5.0274 1.1568 -1.0031 C.ar 1 UNK1 -0.0402 17 C13 6.1889 1.9040 -1.0001 C.ar 1 UNK1 -0.0600 18 C14 6.3551 2.9301 -1.9120 C.ar 1 UNK1 -0.0616 19 C15 5.3595 3.2118 -2.8293 C.ar 1 UNK1 -0.0600 20 C16 4.1980 2.4646 -2.8413 C.ar 1 UNK1 -0.0402 21 H 0.3504 2.2992 0.5699 H 1 UNK1 0.0253 22 H1 -1.0062 2.0885 -0.5630 H 1 UNK1 0.0253 23 H2 -1.2451 1.7941 1.1761 H 1 UNK1 0.0253 24 H3 -0.2017 -0.2004 2.2604 H 1 UNK1 0.0253 25 H4 0.7805 -1.3269 1.2937 H 1 UNK1 0.0253 26 H5 1.3938 0.3047 1.6542 H 1 UNK1 0.0253 27 H6 -1.9066 -0.8281 1.9028 H 1 UNK1 0.0621 28 H7 -3.9199 -2.1542 1.4018 H 1 UNK1 0.0618 29 H8 -4.5268 -2.6358 -0.9355 H 1 UNK1 0.0618 30 H9 -3.1207 -1.7907 -2.7718 H 1 UNK1 0.0618 31 H10 -1.1099 -0.4607 -2.2709 H 1 UNK1 0.0621 32 H11 0.5722 -0.4020 -1.7349 H 1 UNK1 0.1511 33 H12 2.0038 0.3192 -3.8149 H 1 UNK1 0.0433 34 H13 3.4977 -0.5850 -3.4699 H 1 UNK1 0.0433 35 H14 1.9688 -1.0628 -2.6937 H 1 UNK1 0.0433 36 H15 4.8980 0.3558 -0.2904 H 1 UNK1 0.0636 37 H16 6.9681 1.6869 -0.2844 H 1 UNK1 0.0618 38 H17 7.2643 3.5130 -1.9076 H 1 UNK1 0.0618 39 H18 5.4921 4.0141 -3.5401 H 1 UNK1 0.0618 40 H19 3.4208 2.6849 -3.5582 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 7 29 1 19 8 9 ar 20 8 30 1 21 9 31 1 22 10 11 am 23 10 32 1 24 11 12 2 25 11 13 am 26 13 14 1 27 13 15 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 19 ar 38 18 38 1 39 19 20 ar 40 19 39 1 41 20 40 1 @MOLECULE FDBD02792 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7685 -0.1773 -2.5503 C.3 1 UNK1 -0.0555 2 C1 -0.2827 -0.5823 -2.6505 C.3 1 UNK1 -0.0005 3 C2 0.1800 -0.2857 -4.0983 C.3 1 UNK1 -0.0555 4 C3 -0.1095 -2.0985 -2.4158 C.3 1 UNK1 0.0219 5 C4 0.1204 -2.4931 -0.9506 C.3 1 UNK1 0.2102 6 C5 -1.1008 -2.2697 -0.0467 C.3 1 UNK1 0.0011 7 O 0.3285 -3.9222 -0.8640 O.3 1 UNK1 -0.3426 8 C6 1.5550 -4.3953 -1.3987 C.3 1 UNK1 0.0407 9 O1 1.2388 -1.7915 -0.3990 O.3 1 UNK1 -0.4609 10 C7 1.2673 -0.4428 -0.6305 C.ar 1 UNK1 0.1313 11 C8 2.0689 0.2813 0.2563 C.ar 1 UNK1 0.0228 12 C9 2.1120 1.6736 0.1876 C.ar 1 UNK1 0.1319 13 C10 1.4241 2.3330 -0.8261 C.ar 1 UNK1 -0.0188 14 C11 0.6567 1.6050 -1.7385 C.ar 1 UNK1 -0.0511 15 C12 0.5605 0.2029 -1.6549 C.ar 1 UNK1 0.0005 16 O2 2.8391 2.4647 1.0488 O.3 1 UNK1 -0.4559 17 C13 2.9334 2.0784 2.3656 C.ar 1 UNK1 0.1286 18 C14 4.1794 2.2192 2.9715 C.ar 1 UNK1 -0.0176 19 C15 4.3563 1.8196 4.2978 C.ar 1 UNK1 -0.0370 20 C16 3.2863 1.2918 5.0315 C.ar 1 UNK1 0.0351 21 C17 2.0286 1.2011 4.4328 C.ar 1 UNK1 -0.0370 22 C18 1.8479 1.6088 3.1076 C.ar 1 UNK1 -0.0176 23 N 3.5603 0.8483 6.3309 N.am 1 UNK1 -0.2677 24 C19 2.6853 0.4044 7.3008 C.2 1 UNK1 0.3292 25 O3 1.4607 0.4247 7.2300 O.2 1 UNK1 -0.2501 26 N1 3.3567 -0.1101 8.4186 N.am 1 UNK1 -0.1680 27 C20 2.7250 0.0299 9.7139 C.3 1 UNK1 0.0320 28 O4 4.7447 0.1977 8.4887 O.3 1 UNK1 -0.2795 29 C21 5.4692 -1.0213 8.2991 C.3 1 UNK1 0.0625 30 H -2.1243 -0.3688 -1.5595 H 1 UNK1 0.0238 31 H1 -2.3416 -0.7472 -3.2515 H 1 UNK1 0.0238 32 H2 -1.8697 0.8649 -2.7704 H 1 UNK1 0.0238 33 H3 1.2099 -0.5551 -4.2058 H 1 UNK1 0.0238 34 H4 0.0608 0.7575 -4.3042 H 1 UNK1 0.0238 35 H5 -0.4111 -0.8546 -4.7852 H 1 UNK1 0.0238 36 H6 -0.9934 -2.5932 -2.7605 H 1 UNK1 0.0337 37 H7 0.7694 -2.3911 -2.9514 H 1 UNK1 0.0337 38 H8 -1.3499 -1.2292 -0.0344 H 1 UNK1 0.0293 39 H9 -0.8728 -2.5936 0.9473 H 1 UNK1 0.0293 40 H10 -1.9306 -2.8307 -0.4231 H 1 UNK1 0.0293 41 H11 1.6076 -5.4579 -1.2846 H 1 UNK1 0.0525 42 H12 2.3708 -3.9398 -0.8772 H 1 UNK1 0.0525 43 H13 1.6114 -4.1449 -2.4375 H 1 UNK1 0.0525 44 H14 2.6310 -0.2161 0.9646 H 1 UNK1 0.0691 45 H15 1.4808 3.3605 -0.9040 H 1 UNK1 0.0654 46 H16 0.1512 2.1039 -2.4873 H 1 UNK1 0.0623 47 H17 4.9701 2.6179 2.4416 H 1 UNK1 0.0655 48 H18 5.2834 1.9140 4.7412 H 1 UNK1 0.0637 49 H19 1.2289 0.8316 4.9704 H 1 UNK1 0.0637 50 H20 0.9110 1.5626 2.6774 H 1 UNK1 0.0655 51 H21 4.5105 0.8540 6.5886 H 1 UNK1 0.1564 52 H22 1.6849 -0.2072 9.6310 H 1 UNK1 0.0454 53 H23 2.8349 1.0373 10.0573 H 1 UNK1 0.0454 54 H24 3.1884 -0.6370 10.4106 H 1 UNK1 0.0454 55 H25 6.5196 -0.8230 8.3465 H 1 UNK1 0.0547 56 H26 5.2271 -1.4350 7.3425 H 1 UNK1 0.0547 57 H27 5.2027 -1.7176 9.0666 H 1 UNK1 0.0547 @BOND 1 4 5 1 2 2 4 1 3 5 9 1 4 9 10 1 5 10 11 ar 6 10 15 ar 7 11 12 ar 8 12 13 ar 9 13 14 ar 10 14 15 ar 11 2 15 1 12 17 18 ar 13 18 19 ar 14 17 22 ar 15 21 22 ar 16 20 21 ar 17 19 20 ar 18 1 2 1 19 12 16 1 20 16 17 1 21 20 23 1 22 23 24 am 23 24 26 am 24 26 28 1 25 28 29 1 26 26 27 1 27 24 25 2 28 5 7 1 29 7 8 1 30 5 6 1 31 2 3 1 32 1 30 1 33 1 31 1 34 1 32 1 35 3 33 1 36 3 34 1 37 3 35 1 38 4 36 1 39 4 37 1 40 6 38 1 41 6 39 1 42 6 40 1 43 8 41 1 44 8 42 1 45 8 43 1 46 11 44 1 47 13 45 1 48 14 46 1 49 18 47 1 50 19 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 27 52 1 55 27 53 1 56 27 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @MOLECULE FDBD02793 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4189 -1.0592 0.1666 C.3 1 UNK1 0.0320 2 N 2.7819 -0.1911 -0.8058 N.am 1 UNK1 -0.1680 3 C1 3.5656 0.2356 -1.8918 C.2 1 UNK1 0.3292 4 O 4.7928 0.2268 -1.8511 O.2 1 UNK1 -0.2501 5 N1 2.8036 0.7237 -2.9364 N.am 1 UNK1 -0.2677 6 C2 3.2523 1.2267 -4.1694 C.ar 1 UNK1 0.0349 7 C3 4.5538 1.0506 -4.6467 C.ar 1 UNK1 -0.0394 8 C4 4.9341 1.5741 -5.8872 C.ar 1 UNK1 -0.0460 9 C5 4.0132 2.2864 -6.6498 C.ar 1 UNK1 0.0180 10 C6 2.7116 2.4673 -6.1898 C.ar 1 UNK1 -0.0460 11 C7 2.3301 1.9274 -4.9570 C.ar 1 UNK1 -0.0394 12 Br 4.5314 3.0090 -8.3174 Br 1 UNK1 -0.0503 13 O1 1.5092 -0.7107 -1.1851 O.3 1 UNK1 -0.2795 14 C8 0.4945 -0.0171 -0.4601 C.3 1 UNK1 0.0625 15 H 2.7178 -1.3083 0.9356 H 1 UNK1 0.0454 16 H1 4.2582 -0.5554 0.5987 H 1 UNK1 0.0454 17 H2 3.7504 -1.9541 -0.3173 H 1 UNK1 0.0454 18 H3 1.8286 0.7183 -2.8002 H 1 UNK1 0.1564 19 H4 5.2406 0.5298 -4.0791 H 1 UNK1 0.0636 20 H5 5.8950 1.4324 -6.2358 H 1 UNK1 0.0629 21 H6 2.0310 2.9976 -6.7560 H 1 UNK1 0.0629 22 H7 1.3603 2.0465 -4.6248 H 1 UNK1 0.0636 23 H8 -0.4659 -0.3990 -0.7369 H 1 UNK1 0.0547 24 H9 0.5428 1.0269 -0.6894 H 1 UNK1 0.0547 25 H10 0.6458 -0.1591 0.5896 H 1 UNK1 0.0547 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 13 1 9 13 14 1 10 2 3 am 11 3 5 am 12 5 6 1 13 9 12 1 14 3 4 2 15 1 15 1 16 1 16 1 17 1 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE FDBD02794 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6055 -2.2042 2.1353 C.3 1 UNK1 0.0043 2 N 0.7710 -1.7558 1.0177 N.am 1 UNK1 -0.2915 3 C1 -0.0798 -0.5726 1.1675 C.3 1 UNK1 0.0043 4 C2 0.7860 -2.4318 -0.1481 C.2 1 UNK1 0.3060 5 O 1.4922 -3.4138 -0.2725 O.2 1 UNK1 -0.2523 6 N1 0.0183 -2.0192 -1.1762 N.am 1 UNK1 -0.2693 7 C3 0.1058 -2.6625 -2.4183 C.ar 1 UNK1 0.0364 8 C4 -0.0229 -1.9295 -3.5905 C.ar 1 UNK1 -0.0369 9 C5 0.0627 -2.5636 -4.8144 C.ar 1 UNK1 -0.0167 10 C6 0.2774 -3.9325 -4.8734 C.ar 1 UNK1 0.1384 11 C7 0.4067 -4.6662 -3.7022 C.ar 1 UNK1 0.0843 12 C8 0.3268 -4.0316 -2.4770 C.ar 1 UNK1 -0.0185 13 Cl 0.6749 -6.3797 -3.7765 Cl 1 UNK1 -0.0797 14 O1 0.3608 -4.5562 -6.0790 O.3 1 UNK1 -0.4936 15 C9 0.2181 -3.7398 -7.2431 C.3 1 UNK1 0.0789 16 H 1.0442 -2.9102 2.7474 H 1 UNK1 0.0429 17 H1 2.5006 -2.6907 1.7479 H 1 UNK1 0.0429 18 H2 1.8924 -1.3453 2.7420 H 1 UNK1 0.0429 19 H3 0.4774 0.3156 0.8697 H 1 UNK1 0.0429 20 H4 -0.9618 -0.6770 0.5357 H 1 UNK1 0.0429 21 H5 -0.3879 -0.4761 2.2086 H 1 UNK1 0.0429 22 H6 -0.5947 -1.2771 -1.0565 H 1 UNK1 0.1564 23 H7 -0.1905 -0.8636 -3.5452 H 1 UNK1 0.0637 24 H8 -0.0378 -1.9932 -5.7260 H 1 UNK1 0.0655 25 H9 0.4274 -4.6022 -1.5656 H 1 UNK1 0.0652 26 H10 0.3048 -4.3603 -8.1350 H 1 UNK1 0.0660 27 H11 -0.7588 -3.2564 -7.2303 H 1 UNK1 0.0660 28 H12 0.9994 -2.9798 -7.2519 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 am 7 3 19 1 8 3 20 1 9 3 21 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 22 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 23 1 18 9 10 ar 19 9 24 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 25 1 25 14 15 1 26 15 26 1 27 15 27 1 28 15 28 1 @MOLECULE FDBD02795 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1167 1.6034 -4.8434 C.3 1 UNK1 0.0320 2 N 4.7290 1.6360 -4.4258 N.am 1 UNK1 -0.1680 3 C1 3.8258 2.3875 -5.1993 C.2 1 UNK1 0.3292 4 O 4.1965 3.2638 -5.9744 O.2 1 UNK1 -0.2501 5 N1 2.5129 2.0746 -4.9010 N.am 1 UNK1 -0.2677 6 C2 1.3368 2.6393 -5.4157 C.ar 1 UNK1 0.0349 7 C3 1.3055 3.5049 -6.5091 C.ar 1 UNK1 -0.0391 8 C4 0.0898 4.0230 -6.9681 C.ar 1 UNK1 -0.0416 9 C5 -1.0977 3.6829 -6.3236 C.ar 1 UNK1 0.0411 10 C6 -1.0808 2.8224 -5.2308 C.ar 1 UNK1 -0.0416 11 C7 0.1337 2.2937 -4.7837 C.ar 1 UNK1 -0.0391 12 Cl -2.5912 4.3265 -6.8826 Cl 1 UNK1 -0.0835 13 O1 4.2538 0.3228 -4.1288 O.3 1 UNK1 -0.2795 14 C8 4.2001 0.1575 -2.7147 C.3 1 UNK1 0.0625 15 H 6.6794 0.9975 -4.1643 H 1 UNK1 0.0454 16 H1 6.5119 2.5977 -4.8457 H 1 UNK1 0.0454 17 H2 6.1831 1.1910 -5.8285 H 1 UNK1 0.0454 18 H3 2.3862 1.3584 -4.2375 H 1 UNK1 0.1564 19 H4 2.1849 3.7648 -6.9825 H 1 UNK1 0.0636 20 H5 0.0726 4.6562 -7.7829 H 1 UNK1 0.0633 21 H6 -1.9611 2.5753 -4.7521 H 1 UNK1 0.0633 22 H7 0.1449 1.6438 -3.9821 H 1 UNK1 0.0636 23 H8 3.8446 -0.8249 -2.4837 H 1 UNK1 0.0547 24 H9 3.5364 0.8846 -2.2956 H 1 UNK1 0.0547 25 H10 5.1789 0.2886 -2.3028 H 1 UNK1 0.0547 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 13 1 9 13 14 1 10 2 3 am 11 3 5 am 12 5 6 1 13 9 12 1 14 3 4 2 15 1 15 1 16 1 16 1 17 1 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE FDBD02796 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6898 -0.9023 -0.1965 C.3 1 UNK1 0.0043 2 N 2.9571 -0.5355 0.4162 N.am 1 UNK1 -0.2915 3 C1 4.1309 -1.2552 -0.0532 C.3 1 UNK1 0.0043 4 C2 2.9866 0.5592 1.2835 C.2 1 UNK1 0.3060 5 O 1.9830 1.2322 1.4983 O.2 1 UNK1 -0.2523 6 N1 4.2186 0.7882 1.8622 N.am 1 UNK1 -0.2693 7 C3 4.5932 1.8569 2.7027 C.ar 1 UNK1 0.0349 8 C4 3.7940 2.9759 2.9497 C.ar 1 UNK1 -0.0391 9 C5 4.2432 3.9981 3.7943 C.ar 1 UNK1 -0.0416 10 C6 5.4967 3.9065 4.3914 C.ar 1 UNK1 0.0411 11 C7 6.3082 2.8024 4.1484 C.ar 1 UNK1 -0.0416 12 C8 5.8575 1.7829 3.3039 C.ar 1 UNK1 -0.0391 13 Cl 6.0477 5.1620 5.4296 Cl 1 UNK1 -0.0835 14 H 0.9049 -0.3103 0.2258 H 1 UNK1 0.0429 15 H1 1.4924 -1.9381 -0.0149 H 1 UNK1 0.0429 16 H2 1.7399 -0.7283 -1.2511 H 1 UNK1 0.0429 17 H3 3.8266 -2.0475 -0.7048 H 1 UNK1 0.0429 18 H4 4.6570 -1.6641 0.7840 H 1 UNK1 0.0429 19 H5 4.7726 -0.5834 -0.5841 H 1 UNK1 0.0429 20 H6 4.9199 0.1261 1.6645 H 1 UNK1 0.1564 21 H7 2.8651 3.0496 2.5060 H 1 UNK1 0.0636 22 H8 3.6447 4.8194 3.9740 H 1 UNK1 0.0633 23 H9 7.2388 2.7362 4.5896 H 1 UNK1 0.0633 24 H10 6.4624 0.9669 3.1212 H 1 UNK1 0.0636 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 4 am 9 4 6 am 10 6 7 1 11 10 13 1 12 4 5 2 13 2 3 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBD02797 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4640 0.8107 0.4916 C.3 1 UNK1 -0.0652 2 C1 -0.2116 -0.6901 0.3342 C.3 1 UNK1 -0.0545 3 C2 0.5038 -0.9506 -0.9930 C.3 1 UNK1 -0.0374 4 C3 0.7561 -2.4514 -1.1504 C.3 1 UNK1 0.0158 5 N 1.4411 -2.7007 -2.4212 N.am 1 UNK1 -0.2884 6 C4 2.9051 -2.6976 -2.4771 C.3 1 UNK1 0.0046 7 C5 0.7245 -2.9330 -3.5387 C.2 1 UNK1 0.3062 8 O -0.4905 -2.9356 -3.4923 O.2 1 UNK1 -0.2523 9 N1 1.3547 -3.1624 -4.7078 N.am 1 UNK1 -0.2693 10 C6 0.6147 -3.4991 -5.8476 C.ar 1 UNK1 0.0362 11 C7 1.1281 -4.4038 -6.7678 C.ar 1 UNK1 -0.0390 12 C8 0.3968 -4.7347 -7.8916 C.ar 1 UNK1 -0.0402 13 C9 -0.8469 -4.1656 -8.1019 C.ar 1 UNK1 0.0594 14 C10 -1.3615 -3.2632 -7.1862 C.ar 1 UNK1 0.0610 15 C11 -0.6357 -2.9336 -6.0567 C.ar 1 UNK1 -0.0207 16 Cl -2.9220 -2.5510 -7.4531 Cl 1 UNK1 -0.0820 17 Cl1 -1.7630 -4.5830 -9.5161 Cl 1 UNK1 -0.0820 18 H 0.4876 1.3422 0.4814 H 1 UNK1 0.0230 19 H1 -1.0857 1.1628 -0.3315 H 1 UNK1 0.0230 20 H2 -0.9736 0.9962 1.4371 H 1 UNK1 0.0230 21 H3 0.4101 -1.0423 1.1573 H 1 UNK1 0.0263 22 H4 -1.1632 -1.2216 0.3444 H 1 UNK1 0.0263 23 H5 -0.1180 -0.5984 -1.8161 H 1 UNK1 0.0280 24 H6 1.4553 -0.4191 -1.0032 H 1 UNK1 0.0280 25 H7 1.3779 -2.8035 -0.3273 H 1 UNK1 0.0465 26 H8 -0.1954 -2.9829 -1.1402 H 1 UNK1 0.0465 27 H9 3.2780 -3.7041 -2.2880 H 1 UNK1 0.0429 28 H10 3.2302 -2.3691 -3.4643 H 1 UNK1 0.0429 29 H11 3.2961 -2.0171 -1.7207 H 1 UNK1 0.0429 30 H12 2.3209 -3.0941 -4.7595 H 1 UNK1 0.1564 31 H13 2.0989 -4.8480 -6.6049 H 1 UNK1 0.0636 32 H14 0.7960 -5.4383 -8.6071 H 1 UNK1 0.0633 33 H15 -1.0372 -2.2302 -5.3424 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 am 16 6 27 1 17 6 28 1 18 6 29 1 19 7 8 2 20 7 9 am 21 9 10 1 22 9 30 1 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 11 31 1 27 12 13 ar 28 12 32 1 29 13 14 ar 30 13 17 1 31 14 15 ar 32 14 16 1 33 15 33 1 @MOLECULE FDBD02798 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2227 0.0638 0.8965 C.3 1 UNK1 0.0043 2 N 2.6438 0.9458 -0.1042 N.am 1 UNK1 -0.2915 3 C1 1.4268 1.6402 0.2843 C.3 1 UNK1 0.0043 4 C2 3.2230 1.2716 -1.3295 C.2 1 UNK1 0.3060 5 O 2.8201 2.2235 -1.9940 O.2 1 UNK1 -0.2523 6 N1 4.2326 0.4182 -1.7209 N.am 1 UNK1 -0.2693 7 C3 5.0494 0.5335 -2.8657 C.ar 1 UNK1 0.0348 8 C4 5.1519 1.6938 -3.6332 C.ar 1 UNK1 -0.0399 9 C5 5.9641 1.7255 -4.7731 C.ar 1 UNK1 -0.0484 10 C6 6.6960 0.5961 -5.1617 C.ar 1 UNK1 0.0549 11 C7 6.6154 -0.5593 -4.3719 C.ar 1 UNK1 -0.0484 12 C8 5.8046 -0.5872 -3.2324 C.ar 1 UNK1 -0.0399 13 C9 7.5496 0.6047 -6.4058 C.3 1 UNK1 0.4174 14 F 8.8581 0.3324 -6.1411 F 1 UNK1 -0.1659 15 F1 7.1522 -0.3303 -7.3133 F 1 UNK1 -0.1659 16 F2 7.5429 1.7940 -7.0688 F 1 UNK1 -0.1659 17 H 4.1082 -0.3898 0.5027 H 1 UNK1 0.0429 18 H1 2.5158 -0.6974 1.1528 H 1 UNK1 0.0429 19 H2 3.4701 0.6296 1.7703 H 1 UNK1 0.0429 20 H3 1.1039 1.2860 1.2410 H 1 UNK1 0.0429 21 H4 0.6628 1.4541 -0.4414 H 1 UNK1 0.0429 22 H5 1.6181 2.6915 0.3392 H 1 UNK1 0.0429 23 H6 4.4023 -0.3566 -1.1377 H 1 UNK1 0.1564 24 H7 4.6240 2.5368 -3.3581 H 1 UNK1 0.0636 25 H8 6.0242 2.5903 -5.3331 H 1 UNK1 0.0624 26 H9 7.1590 -1.3966 -4.6335 H 1 UNK1 0.0624 27 H10 5.7626 -1.4423 -2.6562 H 1 UNK1 0.0636 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 4 am 9 4 6 am 10 6 7 1 11 10 13 1 12 13 16 1 13 13 15 1 14 13 14 1 15 4 5 2 16 2 3 1 17 1 17 1 18 1 18 1 19 1 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 6 23 1 24 8 24 1 25 9 25 1 26 11 26 1 27 12 27 1 @MOLECULE FDBD02799 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4480 1.9251 2.4554 C.3 1 UNK1 0.0043 2 N 4.8838 2.1627 1.0790 N.am 1 UNK1 -0.2910 3 C1 4.6916 3.5618 0.7011 C.3 1 UNK1 0.0043 4 C2 5.5488 1.0931 0.4531 C.2 1 UNK1 0.3153 5 O 5.3856 -0.0425 0.9193 O.2 1 UNK1 -0.2516 6 N1 6.3569 1.2738 -0.6749 N.am 1 UNK1 -0.1901 7 C3 6.1978 2.3602 -1.5446 C.ar 1 UNK1 0.0472 8 C4 7.1894 3.3477 -1.6093 C.ar 1 UNK1 -0.0383 9 C5 7.0318 4.4230 -2.4802 C.ar 1 UNK1 -0.0402 10 C6 5.9043 4.4999 -3.3086 C.ar 1 UNK1 0.0594 11 C7 4.9221 3.5000 -3.2562 C.ar 1 UNK1 0.0610 12 C8 5.0595 2.4365 -2.3629 C.ar 1 UNK1 -0.0200 13 Cl 3.5287 3.5162 -4.2750 Cl 1 UNK1 -0.0820 14 Cl1 5.7893 5.8535 -4.3742 Cl 1 UNK1 -0.0820 15 C9 7.4168 0.3486 -0.8806 C.2 1 UNK1 0.2584 16 O1 7.9277 -0.2608 0.0684 O.2 1 UNK1 -0.2692 17 C10 8.0798 0.0790 -2.2361 C.ar 1 UNK1 0.0377 18 C11 7.8151 0.7033 -3.4634 C.ar 1 UNK1 -0.0496 19 C12 8.5665 0.4279 -4.6168 C.ar 1 UNK1 -0.0610 20 C13 9.5689 -0.5242 -4.5950 C.ar 1 UNK1 -0.0617 21 C14 9.8164 -1.2189 -3.4129 C.ar 1 UNK1 -0.0610 22 C15 9.0835 -0.9149 -2.2565 C.ar 1 UNK1 -0.0496 23 H 4.5996 0.8957 2.7049 H 1 UNK1 0.0429 24 H1 3.4093 2.1651 2.5471 H 1 UNK1 0.0429 25 H2 5.0164 2.5408 3.1208 H 1 UNK1 0.0429 26 H3 4.1196 4.0598 1.4559 H 1 UNK1 0.0429 27 H4 4.1702 3.6108 -0.2320 H 1 UNK1 0.0429 28 H5 5.6443 4.0388 0.6028 H 1 UNK1 0.0429 29 H6 8.0308 3.2788 -1.0157 H 1 UNK1 0.0637 30 H7 7.7477 5.1655 -2.5155 H 1 UNK1 0.0633 31 H8 4.3286 1.7103 -2.3042 H 1 UNK1 0.0651 32 H9 7.0438 1.3866 -3.5206 H 1 UNK1 0.0625 33 H10 8.3687 0.9413 -5.4899 H 1 UNK1 0.0618 34 H11 10.1257 -0.7175 -5.4421 H 1 UNK1 0.0618 35 H12 10.5381 -1.9562 -3.3883 H 1 UNK1 0.0618 36 H13 9.2847 -1.4362 -1.3889 H 1 UNK1 0.0625 @BOND 1 8 9 ar 2 9 10 ar 3 7 8 ar 4 7 12 ar 5 11 12 ar 6 10 11 ar 7 17 18 ar 8 18 19 ar 9 17 22 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 1 2 1 14 2 4 am 15 4 6 am 16 6 15 am 17 15 17 1 18 15 16 2 19 6 7 1 20 10 14 1 21 11 13 1 22 4 5 2 23 2 3 1 24 1 23 1 25 1 24 1 26 1 25 1 27 3 26 1 28 3 27 1 29 3 28 1 30 8 29 1 31 9 30 1 32 12 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 37 22 36 1 @MOLECULE FDBD02800 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2412 1.9194 -0.2237 C.3 1 UNK1 -0.0607 2 C1 0.0191 0.4113 -0.0934 C.3 1 UNK1 -0.0254 3 C2 0.6790 -0.3052 -1.2732 C.3 1 UNK1 -0.0488 4 C3 0.4569 -1.8134 -1.1429 C.3 1 UNK1 -0.0527 5 C4 1.0760 -2.3089 0.1657 C.3 1 UNK1 -0.0514 6 C5 0.4160 -1.5924 1.3455 C.3 1 UNK1 -0.0342 7 C6 0.6381 -0.0842 1.2152 C.3 1 UNK1 0.0271 8 N 2.0754 0.1994 1.2136 N.am 1 UNK1 -0.2960 9 C7 2.7371 0.3333 2.3801 C.2 1 UNK1 0.3041 10 O 2.1412 0.2188 3.4337 O.2 1 UNK1 -0.2525 11 N1 4.0594 0.5943 2.3786 N.am 1 UNK1 -0.2695 12 C8 4.7274 0.8299 3.5855 C.ar 1 UNK1 0.0348 13 C9 5.7597 1.7572 3.6399 C.ar 1 UNK1 -0.0404 14 C10 6.4167 1.9879 4.8326 C.ar 1 UNK1 -0.0600 15 C11 6.0476 1.2966 5.9720 C.ar 1 UNK1 -0.0616 16 C12 5.0203 0.3723 5.9210 C.ar 1 UNK1 -0.0600 17 C13 4.3556 0.1412 4.7326 C.ar 1 UNK1 -0.0404 18 H 1.3106 2.1305 -0.2248 H 1 UNK1 0.0233 19 H1 -0.1998 2.2724 -1.1559 H 1 UNK1 0.0233 20 H2 -0.2289 2.4299 0.6169 H 1 UNK1 0.0233 21 H3 -1.0503 0.2003 -0.0922 H 1 UNK1 0.0316 22 H4 0.2380 0.0477 -2.2054 H 1 UNK1 0.0268 23 H5 1.7484 -0.0942 -1.2743 H 1 UNK1 0.0268 24 H6 -0.6124 -2.0244 -1.1417 H 1 UNK1 0.0265 25 H7 0.9271 -2.3239 -1.9834 H 1 UNK1 0.0265 26 H8 0.9177 -3.3833 0.2585 H 1 UNK1 0.0266 27 H9 2.1454 -2.0979 0.1645 H 1 UNK1 0.0266 28 H10 -0.6533 -1.8034 1.3466 H 1 UNK1 0.0283 29 H11 0.8570 -1.9454 2.2777 H 1 UNK1 0.0283 30 H12 0.1680 0.4263 2.0557 H 1 UNK1 0.0501 31 H13 2.5508 0.2908 0.3730 H 1 UNK1 0.1505 32 H14 4.5480 0.6187 1.5410 H 1 UNK1 0.1564 33 H15 6.0487 2.2972 2.7503 H 1 UNK1 0.0636 34 H16 7.2199 2.7087 4.8755 H 1 UNK1 0.0618 35 H17 6.5628 1.4788 6.9035 H 1 UNK1 0.0618 36 H18 4.7346 -0.1663 6.8125 H 1 UNK1 0.0618 37 H19 3.5532 -0.5806 4.6935 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 1 6 2 3 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 8 9 am 23 8 31 1 24 9 10 2 25 9 11 am 26 11 12 1 27 11 32 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 33 1 32 14 15 ar 33 14 34 1 34 15 16 ar 35 15 35 1 36 16 17 ar 37 16 36 1 38 17 37 1 @MOLECULE FDBD02801 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1769 -2.1755 -1.5841 C.3 1 UNK1 0.0043 2 N 1.0510 -1.7420 -0.7530 N.am 1 UNK1 -0.2915 3 C1 1.1782 -0.5496 0.0886 C.3 1 UNK1 0.0043 4 C2 -0.1018 -2.4402 -0.7626 C.2 1 UNK1 0.3060 5 O -0.2073 -3.4298 -1.4611 O.2 1 UNK1 -0.2523 6 N1 -1.1375 -2.0414 0.0020 N.am 1 UNK1 -0.2692 7 C3 -2.3653 -2.7079 -0.0802 C.ar 1 UNK1 0.0382 8 C4 -3.5523 -1.9967 0.0425 C.ar 1 UNK1 -0.0402 9 C5 -4.7641 -2.6546 -0.0385 C.ar 1 UNK1 -0.0566 10 C6 -4.7992 -4.0213 -0.2414 C.ar 1 UNK1 -0.0196 11 C7 -3.6167 -4.7368 -0.3643 C.ar 1 UNK1 0.1291 12 C8 -2.3986 -4.0790 -0.2901 C.ar 1 UNK1 0.0016 13 O1 -3.6527 -6.0806 -0.5633 O.3 1 UNK1 -0.4279 14 C9 -4.9425 -6.6914 -0.6359 C.3 1 UNK1 0.4625 15 C10 -4.7823 -8.1962 -0.8615 C.3 1 UNK1 0.3402 16 F -6.0451 -8.7941 -0.9325 F 1 UNK1 -0.1984 17 F1 -4.0936 -8.4174 -2.0590 F 1 UNK1 -0.1984 18 F2 -5.6313 -6.4702 0.5616 F 1 UNK1 -0.1583 19 F3 -5.6631 -6.1347 -1.6980 F 1 UNK1 -0.1583 20 H 3.0151 -1.4927 -1.4451 H 1 UNK1 0.0429 21 H1 2.4765 -3.1824 -1.2935 H 1 UNK1 0.0429 22 H2 1.8768 -2.1738 -2.6320 H 1 UNK1 0.0429 23 H3 0.8635 0.3284 -0.4755 H 1 UNK1 0.0429 24 H4 0.5485 -0.6592 0.9715 H 1 UNK1 0.0429 25 H5 2.2172 -0.4309 0.3958 H 1 UNK1 0.0429 26 H6 -1.0320 -1.2924 0.6092 H 1 UNK1 0.1564 27 H7 -3.5276 -0.9288 0.2018 H 1 UNK1 0.0636 28 H8 -5.6860 -2.1000 0.0571 H 1 UNK1 0.0619 29 H9 -5.7482 -4.5330 -0.3040 H 1 UNK1 0.0654 30 H10 -1.4772 -4.6343 -0.3855 H 1 UNK1 0.0673 31 H11 -4.2209 -8.6299 -0.0340 H 1 UNK1 0.1124 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 am 7 3 23 1 8 3 24 1 9 3 25 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 26 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 27 1 18 9 10 ar 19 9 28 1 20 10 11 ar 21 10 29 1 22 11 12 ar 23 11 13 1 24 12 30 1 25 13 14 1 26 14 15 1 27 14 18 1 28 14 19 1 29 15 16 1 30 15 17 1 31 15 31 1 @MOLECULE FDBD02802 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0150 1.3809 0.0334 C.ar 1 UNK1 -0.0616 2 C1 0.1559 0.2452 0.8035 C.ar 1 UNK1 -0.0600 3 C2 1.3602 -0.4306 0.7823 C.ar 1 UNK1 -0.0404 4 C3 2.4000 0.0314 -0.0139 C.ar 1 UNK1 0.0348 5 C4 2.2250 1.1720 -0.7865 C.ar 1 UNK1 -0.0404 6 C5 1.0184 1.8435 -0.7605 C.ar 1 UNK1 -0.0600 7 N 3.6216 -0.6507 -0.0373 N.am 1 UNK1 -0.2692 8 C6 3.6448 -1.9949 0.0571 C.2 1 UNK1 0.3085 9 O 2.6126 -2.6089 0.2475 O.2 1 UNK1 -0.2521 10 N1 4.8119 -2.6587 -0.0596 N.am 1 UNK1 -0.2611 11 C7 4.8359 -4.0503 0.0380 C.ar 1 UNK1 0.1131 12 C8 5.9141 -4.8726 -0.0490 C.ar 1 UNK1 0.0800 13 N2 5.6595 -6.1536 0.0785 N.ar 1 UNK1 -0.1477 14 N3 4.4483 -6.5261 0.2703 N.ar 1 UNK1 -0.1087 15 S 3.5056 -5.1134 0.3038 S.2 1 UNK1 0.0517 16 H -0.9591 1.9052 0.0485 H 1 UNK1 0.0618 17 H1 -0.6531 -0.1136 1.4225 H 1 UNK1 0.0618 18 H2 1.4933 -1.3171 1.3846 H 1 UNK1 0.0636 19 H3 3.0319 1.5340 -1.4064 H 1 UNK1 0.0636 20 H4 0.8817 2.7306 -1.3611 H 1 UNK1 0.0618 21 H5 4.4517 -0.1560 -0.1214 H 1 UNK1 0.1564 22 H6 5.6353 -2.1689 -0.2115 H 1 UNK1 0.1570 23 H7 6.9135 -4.4972 -0.2125 H 1 UNK1 0.0873 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 19 1 12 6 20 1 13 7 8 am 14 7 21 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 22 1 19 11 15 ar 20 11 12 ar 21 12 13 ar 22 12 23 1 23 13 14 ar 24 14 15 ar @MOLECULE FDBD02803 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2033 -0.6970 1.2733 C.3 1 UNK1 0.0328 2 N -0.0239 0.0460 0.0236 N.3 1 UNK1 -0.0391 3 S 0.0242 1.7012 0.0439 S.O2 1 UNK1 0.0480 4 O -0.5514 2.0838 -1.1977 O.2 1 UNK1 -0.1569 5 O1 -0.5897 2.0545 1.2758 O.2 1 UNK1 -0.1569 6 C1 1.7930 2.1023 0.0761 C.3 1 UNK1 0.0724 7 S1 0.1308 -0.7692 -1.4095 S.O2 1 UNK1 0.1330 8 O2 -0.3196 -2.0951 -1.1675 O.2 1 UNK1 -0.1364 9 O3 -0.4270 0.0704 -2.4111 O.2 1 UNK1 -0.1364 10 N1 1.7499 -0.8782 -1.7392 N.am 1 UNK1 -0.1577 11 C2 2.5641 -1.5519 -0.9027 C.2 1 UNK1 0.3261 12 O4 2.0984 -2.1532 0.0457 O.2 1 UNK1 -0.2508 13 N2 3.8946 -1.5588 -1.1175 N.am 1 UNK1 -0.2369 14 C3 4.7336 -2.2529 -0.2555 C.ar 1 UNK1 0.2289 15 N3 4.2078 -2.9064 0.7687 N.ar 1 UNK1 -0.1789 16 C4 4.9800 -3.5817 1.6137 C.ar 1 UNK1 0.2225 17 C5 6.3553 -3.5955 1.4104 C.ar 1 UNK1 0.0616 18 C6 6.8711 -2.8977 0.3241 C.ar 1 UNK1 0.2225 19 N4 6.0378 -2.2484 -0.4825 N.ar 1 UNK1 -0.1789 20 O5 8.2056 -2.8839 0.0878 O.3 1 UNK1 -0.4795 21 C7 8.6556 -2.1438 -1.0488 C.3 1 UNK1 0.0804 22 O6 4.4340 -4.2478 2.6602 O.3 1 UNK1 -0.4795 23 C8 3.0132 -4.1839 2.7998 C.3 1 UNK1 0.0804 24 H -1.2670 -0.8501 1.4556 H 1 UNK1 0.0426 25 H1 0.2949 -1.6634 1.1962 H 1 UNK1 0.0426 26 H2 0.2288 -0.1303 2.0982 H 1 UNK1 0.0426 27 H3 2.2748 1.6921 -0.8114 H 1 UNK1 0.0480 28 H4 1.9199 3.1848 0.0909 H 1 UNK1 0.0480 29 H5 2.2472 1.6710 0.9682 H 1 UNK1 0.0480 30 H6 2.1124 -0.4573 -2.5344 H 1 UNK1 0.1793 31 H7 4.2662 -1.0790 -1.8742 H 1 UNK1 0.1593 32 H8 7.0078 -4.1353 2.0808 H 1 UNK1 0.0724 33 H9 8.3667 -1.0984 -0.9392 H 1 UNK1 0.0660 34 H10 9.7407 -2.2151 -1.1224 H 1 UNK1 0.0660 35 H11 8.2025 -2.5532 -1.9516 H 1 UNK1 0.0660 36 H12 2.7079 -4.7579 3.6747 H 1 UNK1 0.0660 37 H13 2.7065 -3.1451 2.9216 H 1 UNK1 0.0660 38 H14 2.5416 -4.6000 1.9096 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 7 1 7 3 4 2 8 3 5 2 9 3 6 1 10 6 27 1 11 6 28 1 12 6 29 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 am 17 10 30 1 18 11 12 2 19 11 13 am 20 13 14 1 21 13 31 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 16 22 1 27 17 18 ar 28 17 32 1 29 18 19 ar 30 18 20 1 31 20 21 1 32 21 33 1 33 21 34 1 34 21 35 1 35 22 23 1 36 23 36 1 37 23 37 1 38 23 38 1 @MOLECULE FDBD02804 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1564 1.4615 -0.0521 C.3 1 UNK1 0.0804 2 O 0.1610 0.0326 -0.0686 O.3 1 UNK1 -0.4795 3 C1 0.7252 -0.5932 0.9930 C.ar 1 UNK1 0.2225 4 C2 0.7735 -1.9816 1.0480 C.ar 1 UNK1 0.0616 5 C3 1.3622 -2.5802 2.1562 C.ar 1 UNK1 0.2225 6 N 1.8565 -1.8110 3.1208 N.ar 1 UNK1 -0.1789 7 C4 1.7929 -0.4915 3.0351 C.ar 1 UNK1 0.2289 8 N1 1.2443 0.1123 1.9926 N.ar 1 UNK1 -0.1789 9 N2 2.3202 0.2792 4.0629 N.am 1 UNK1 -0.2369 10 C5 2.2649 1.6241 3.9934 C.2 1 UNK1 0.3250 11 O1 1.7533 2.1624 3.0309 O.2 1 UNK1 -0.2508 12 N3 2.7766 2.3721 4.9909 N.am 1 UNK1 -0.1731 13 S 2.7085 4.0245 4.9055 S.O2 1 UNK1 0.0505 14 O2 3.3533 4.4636 6.0932 O.2 1 UNK1 -0.1548 15 O3 3.2432 4.3315 3.6252 O.2 1 UNK1 -0.1548 16 C6 0.9365 4.4081 4.9640 C.3 1 UNK1 0.1106 17 C7 0.7432 5.9010 4.8927 C.ar 1 UNK1 -0.0108 18 C8 0.6587 6.6434 6.0525 C.ar 1 UNK1 -0.0562 19 C9 0.4817 8.0140 5.9888 C.ar 1 UNK1 -0.0614 20 C10 0.3876 8.6497 4.7631 C.ar 1 UNK1 -0.0610 21 C11 0.4704 7.9197 3.5959 C.ar 1 UNK1 -0.0475 22 C12 0.6548 6.5366 3.6528 C.ar 1 UNK1 0.0636 23 C13 0.7444 5.7481 2.4068 C.2 1 UNK1 0.3371 24 O4 1.0108 4.5640 2.4552 O.2 1 UNK1 -0.2451 25 O5 0.5308 6.3423 1.2168 O.3 1 UNK1 -0.4771 26 O6 1.4308 -3.9304 2.2518 O.3 1 UNK1 -0.4795 27 C14 2.0511 -4.4673 3.4218 C.3 1 UNK1 0.0804 28 H 1.1821 1.8277 -0.0074 H 1 UNK1 0.0660 29 H1 -0.3231 1.8338 -0.9574 H 1 UNK1 0.0660 30 H2 -0.3932 1.8131 0.8211 H 1 UNK1 0.0660 31 H3 0.3632 -2.5810 0.2488 H 1 UNK1 0.0724 32 H4 2.7284 -0.1503 4.8309 H 1 UNK1 0.1593 33 H5 3.1848 1.9425 5.7589 H 1 UNK1 0.1777 34 H6 0.4345 3.9360 4.1195 H 1 UNK1 0.0568 35 H7 0.5137 4.0311 5.8952 H 1 UNK1 0.0568 36 H8 0.7306 6.1535 7.0122 H 1 UNK1 0.0621 37 H9 0.4162 8.5904 6.8997 H 1 UNK1 0.0618 38 H10 0.2488 9.7199 4.7206 H 1 UNK1 0.0618 39 H11 0.3969 8.4170 2.6401 H 1 UNK1 0.0626 40 H12 0.6004 5.7855 0.4293 H 1 UNK1 0.2954 41 H13 3.0816 -4.1169 3.4801 H 1 UNK1 0.0660 42 H14 1.5049 -4.1385 4.3060 H 1 UNK1 0.0660 43 H15 2.0399 -5.5561 3.3719 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 32 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 33 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 1 25 16 34 1 26 16 35 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 36 1 31 19 20 ar 32 19 37 1 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 23 1 38 23 24 2 39 23 25 1 40 25 40 1 41 26 27 1 42 27 41 1 43 27 42 1 44 27 43 1 @MOLECULE FDBD02805 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.3145 1.6432 1.7084 C.3 1 UNK1 0.0804 2 O -1.4249 0.2205 1.7849 O.3 1 UNK1 -0.4795 3 C1 -0.6076 -0.4137 2.6603 C.ar 1 UNK1 0.2203 4 C2 -0.6507 -1.8005 2.7894 C.ar 1 UNK1 0.0369 5 C3 0.2022 -2.4057 3.6959 C.ar 1 UNK1 0.1379 6 Cl 0.1904 -4.1300 3.8965 Cl 1 UNK1 -0.0617 7 N 1.0285 -1.6533 4.4091 N.ar 1 UNK1 -0.2023 8 C4 1.0459 -0.3376 4.2636 C.ar 1 UNK1 0.2272 9 N1 0.2492 0.2770 3.4029 N.ar 1 UNK1 -0.1791 10 N2 1.9256 0.4166 5.0292 N.am 1 UNK1 -0.2370 11 C5 2.7476 -0.1923 5.9067 C.2 1 UNK1 0.3253 12 O1 2.7191 -1.4016 6.0281 O.2 1 UNK1 -0.2508 13 N3 3.6014 0.5396 6.6497 N.am 1 UNK1 -0.1690 14 S 4.5123 -0.1906 7.8242 S.O2 1 UNK1 0.0764 15 O2 5.3122 0.8306 8.4044 O.2 1 UNK1 -0.1498 16 O3 3.6209 -1.0016 8.5771 O.2 1 UNK1 -0.1498 17 C6 5.6229 -1.2922 7.0133 C.ar 1 UNK1 0.1225 18 C7 5.5650 -2.6463 7.2712 C.ar 1 UNK1 -0.0343 19 C8 6.4360 -3.5127 6.6351 C.ar 1 UNK1 -0.0599 20 C9 7.3708 -3.0285 5.7369 C.ar 1 UNK1 -0.0609 21 C10 7.4397 -1.6771 5.4697 C.ar 1 UNK1 -0.0459 22 C11 6.5597 -0.7976 6.1040 C.ar 1 UNK1 0.0854 23 C12 6.6275 0.6511 5.8228 C.2 1 UNK1 0.3387 24 O4 5.7852 1.3983 6.2786 O.2 1 UNK1 -0.2451 25 O5 7.6235 1.1435 5.0610 O.3 1 UNK1 -0.4771 26 H -0.3012 1.9136 1.4116 H 1 UNK1 0.0660 27 H1 -2.0225 2.0234 0.9720 H 1 UNK1 0.0660 28 H2 -1.5358 2.0778 2.6832 H 1 UNK1 0.0660 29 H3 -1.3343 -2.3895 2.1959 H 1 UNK1 0.0701 30 H4 1.9484 1.3814 4.9324 H 1 UNK1 0.1593 31 H5 3.6822 1.4940 6.4965 H 1 UNK1 0.1781 32 H6 4.8384 -3.0308 7.9716 H 1 UNK1 0.0637 33 H7 6.3864 -4.5718 6.8406 H 1 UNK1 0.0618 34 H8 8.0483 -3.7102 5.2442 H 1 UNK1 0.0618 35 H9 8.1696 -1.3005 4.7685 H 1 UNK1 0.0626 36 H10 7.6259 2.0978 4.9047 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 1 11 5 7 ar 12 7 8 ar 13 8 9 ar 14 8 10 1 15 10 11 am 16 10 30 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 31 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 22 ar 25 17 18 ar 26 18 19 ar 27 18 32 1 28 19 20 ar 29 19 33 1 30 20 21 ar 31 20 34 1 32 21 22 ar 33 21 35 1 34 22 23 1 35 23 24 2 36 23 25 1 37 25 36 1 @MOLECULE FDBD02806 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3913 2.3133 0.1283 C.3 1 UNK1 0.0804 2 O 0.6522 0.9083 0.1402 O.3 1 UNK1 -0.4795 3 C1 -0.4228 0.0828 0.1377 C.ar 1 UNK1 0.2225 4 C2 -0.2513 -1.2968 0.1546 C.ar 1 UNK1 0.0616 5 C3 -1.3829 -2.1047 0.1518 C.ar 1 UNK1 0.2225 6 N -2.5839 -1.5358 0.1333 N.ar 1 UNK1 -0.1789 7 C4 -2.7096 -0.2181 0.1176 C.ar 1 UNK1 0.2289 8 N1 -1.6546 0.5816 0.1248 N.ar 1 UNK1 -0.1789 9 N2 -3.9812 0.3399 0.0984 N.am 1 UNK1 -0.2369 10 C5 -4.1291 1.6794 0.0823 C.2 1 UNK1 0.3263 11 O1 -3.1494 2.3992 0.0844 O.2 1 UNK1 -0.2508 12 N3 -5.3632 2.2209 0.0637 N.am 1 UNK1 -0.1564 13 S -5.5450 3.8668 0.0438 S.O2 1 UNK1 0.1274 14 O2 -6.9431 4.1155 -0.0080 O.2 1 UNK1 -0.1348 15 O3 -4.7024 4.3759 1.0686 O.2 1 UNK1 -0.1348 16 N4 -4.9197 4.4117 -1.3895 N.pl3 1 UNK1 -0.2032 17 C6 -5.5376 4.0805 -2.5862 C.ar 1 UNK1 0.0598 18 C7 -6.1312 2.8342 -2.7448 C.ar 1 UNK1 -0.0386 19 C8 -6.7447 2.5069 -3.9361 C.ar 1 UNK1 -0.0599 20 C9 -6.7760 3.4148 -4.9842 C.ar 1 UNK1 -0.0610 21 C10 -6.1944 4.6547 -4.8491 C.ar 1 UNK1 -0.0494 22 C11 -5.5721 5.0064 -3.6446 C.ar 1 UNK1 0.0400 23 C12 -4.9500 6.3257 -3.4923 C.2 1 UNK1 0.1680 24 O4 -4.4122 6.6257 -2.4471 O.2 1 UNK1 -0.2917 25 C13 -4.9789 7.3087 -4.6342 C.3 1 UNK1 0.0222 26 C14 -5.1943 8.7841 -4.2910 C.3 1 UNK1 -0.0425 27 C15 -3.8166 8.2975 -4.7447 C.3 1 UNK1 -0.0425 28 O5 -1.2627 -3.4546 0.1674 O.3 1 UNK1 -0.4795 29 C16 -2.4734 -4.2138 0.1633 C.3 1 UNK1 0.0804 30 H 1.3353 2.8582 0.1317 H 1 UNK1 0.0660 31 H1 -0.1734 2.5704 -0.7679 H 1 UNK1 0.0660 32 H2 -0.1871 2.5829 1.0120 H 1 UNK1 0.0660 33 H3 0.7375 -1.7307 0.1691 H 1 UNK1 0.0724 34 H4 -4.7629 -0.2345 0.0967 H 1 UNK1 0.1593 35 H5 -6.1449 1.6466 0.0620 H 1 UNK1 0.1795 36 H6 -4.1212 4.9626 -1.3921 H 1 UNK1 0.1750 37 H7 -6.1119 2.1206 -1.9343 H 1 UNK1 0.0637 38 H8 -7.2037 1.5364 -4.0537 H 1 UNK1 0.0618 39 H9 -7.2594 3.1469 -5.9121 H 1 UNK1 0.0618 40 H10 -6.2215 5.3571 -5.6690 H 1 UNK1 0.0625 41 H11 -5.4148 6.9386 -5.5622 H 1 UNK1 0.0381 42 H12 -5.7723 9.3849 -4.9932 H 1 UNK1 0.0272 43 H13 -5.3152 9.0437 -3.2393 H 1 UNK1 0.0272 44 H14 -3.0310 8.2370 -3.9915 H 1 UNK1 0.0272 45 H15 -3.4881 8.5782 -5.7454 H 1 UNK1 0.0272 46 H16 -3.0630 -3.9620 1.0448 H 1 UNK1 0.0660 47 H17 -3.0452 -3.9810 -0.7350 H 1 UNK1 0.0660 48 H18 -2.2353 -5.2774 0.1770 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 34 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 35 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 1 25 16 36 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 37 1 30 19 20 ar 31 19 38 1 32 20 21 ar 33 20 39 1 34 21 22 ar 35 21 40 1 36 22 23 1 37 23 24 2 38 23 25 1 39 25 27 1 40 25 26 1 41 25 41 1 42 26 27 1 43 26 42 1 44 26 43 1 45 27 44 1 46 27 45 1 47 28 29 1 48 29 46 1 49 29 47 1 50 29 48 1 @MOLECULE FDBD02807 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0307 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0870 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4885 4 C2 -1.4984 -1.8492 0.0064 C.ar 1 UNK1 0.1648 5 C3 -0.3893 -2.6797 -0.0028 C.ar 1 UNK1 -0.0162 6 C4 -0.5535 -4.0523 -0.0082 C.ar 1 UNK1 -0.0581 7 C5 -1.8231 -4.5996 -0.0047 C.ar 1 UNK1 -0.0580 8 C6 -2.9339 -3.7768 0.0040 C.ar 1 UNK1 -0.0133 9 C7 -2.7762 -2.4001 0.0157 C.ar 1 UNK1 0.1994 10 O1 -3.8679 -1.5892 0.0248 O.3 1 UNK1 -0.3274 11 S -4.3622 -1.2321 1.4193 S.O2 1 UNK1 0.2110 12 O2 -5.6029 -0.5614 1.2457 O.2 1 UNK1 -0.1154 13 O3 -4.2163 -2.4044 2.2091 O.2 1 UNK1 -0.1154 14 N -3.3098 -0.1151 2.0413 N.am 1 UNK1 -0.1401 15 C8 -3.2035 1.1014 1.4710 C.2 1 UNK1 0.3275 16 O4 -3.8802 1.3786 0.4998 O.2 1 UNK1 -0.2507 17 N1 -2.3469 2.0105 1.9772 N.am 1 UNK1 -0.2368 18 C9 -2.2374 3.2640 1.3895 C.ar 1 UNK1 0.2289 19 N2 -2.9863 3.5498 0.3360 N.ar 1 UNK1 -0.1789 20 C10 -2.9083 4.7392 -0.2518 C.ar 1 UNK1 0.2225 21 C11 -2.0263 5.6876 0.2539 C.ar 1 UNK1 0.0616 22 C12 -1.2562 5.3513 1.3615 C.ar 1 UNK1 0.2225 23 N3 -1.3907 4.1440 1.9006 N.ar 1 UNK1 -0.1789 24 O5 -0.3833 6.2448 1.8877 O.3 1 UNK1 -0.4795 25 C13 0.3707 5.8221 3.0256 C.3 1 UNK1 0.0804 26 O6 -3.6782 5.0239 -1.3303 O.3 1 UNK1 -0.4795 27 C14 -4.5583 3.9956 -1.7887 C.3 1 UNK1 0.0804 28 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0262 29 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0262 30 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0262 31 H3 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0694 32 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0694 33 H5 0.6036 -2.2546 -0.0062 H 1 UNK1 0.0655 34 H6 0.3118 -4.6985 -0.0154 H 1 UNK1 0.0619 35 H7 -1.9473 -5.6725 -0.0093 H 1 UNK1 0.0619 36 H8 -3.9246 -4.2069 0.0063 H 1 UNK1 0.0656 37 H9 -2.7698 -0.3363 2.8162 H 1 UNK1 0.1811 38 H10 -1.8070 1.7893 2.7521 H 1 UNK1 0.1593 39 H11 -1.9411 6.6624 -0.2031 H 1 UNK1 0.0724 40 H12 -0.3098 5.5647 3.8372 H 1 UNK1 0.0660 41 H13 0.9682 4.9495 2.7618 H 1 UNK1 0.0660 42 H14 1.0289 6.6298 3.3457 H 1 UNK1 0.0660 43 H15 -3.9765 3.1171 -2.0678 H 1 UNK1 0.0660 44 H16 -5.2550 3.7322 -0.9929 H 1 UNK1 0.0660 45 H17 -5.1148 4.3532 -2.6551 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 33 1 13 6 7 ar 14 6 34 1 15 7 8 ar 16 7 35 1 17 8 9 ar 18 8 36 1 19 9 10 1 20 10 11 1 21 11 12 2 22 11 13 2 23 11 14 1 24 14 15 am 25 14 37 1 26 15 16 2 27 15 17 am 28 17 18 1 29 17 38 1 30 18 23 ar 31 18 19 ar 32 19 20 ar 33 20 21 ar 34 20 26 1 35 21 22 ar 36 21 39 1 37 22 23 ar 38 22 24 1 39 24 25 1 40 25 40 1 41 25 41 1 42 25 42 1 43 26 27 1 44 27 43 1 45 27 44 1 46 27 45 1 @MOLECULE FDBD02808 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0642 1.1768 0.0502 C.3 1 UNK1 0.0804 2 O -0.0820 -0.2497 -0.0323 O.3 1 UNK1 -0.4795 3 C1 -1.2966 -0.8469 -0.1021 C.ar 1 UNK1 0.2225 4 C2 -1.3973 -2.2315 -0.1789 C.ar 1 UNK1 0.0616 5 C3 -2.6640 -2.8004 -0.2483 C.ar 1 UNK1 0.2225 6 N -3.7307 -2.0076 -0.2391 N.ar 1 UNK1 -0.1789 7 C4 -3.5972 -0.6926 -0.1651 C.ar 1 UNK1 0.2289 8 N1 -2.4073 -0.1171 -0.0925 N.ar 1 UNK1 -0.1789 9 N2 -4.7352 0.1034 -0.1579 N.am 1 UNK1 -0.2369 10 C5 -4.6193 1.4440 -0.0831 C.2 1 UNK1 0.3253 11 O1 -3.5186 1.9565 -0.0218 O.2 1 UNK1 -0.2508 12 N3 -5.7237 2.2166 -0.0761 N.am 1 UNK1 -0.1676 13 S -5.5884 3.8527 0.1411 S.O2 1 UNK1 0.0934 14 O2 -6.9012 4.3832 0.0220 O.2 1 UNK1 -0.1484 15 O3 -4.7764 4.0388 1.2923 O.2 1 UNK1 -0.1484 16 C6 -4.6702 4.4857 -1.2230 C.ar 1 UNK1 0.2087 17 C7 -5.3186 4.7689 -2.4104 C.ar 1 UNK1 0.1000 18 C8 -4.5870 5.2666 -3.4776 C.ar 1 UNK1 -0.0452 19 C9 -3.2244 5.4618 -3.3097 C.ar 1 UNK1 -0.0429 20 C10 -2.6452 5.1560 -2.0930 C.ar 1 UNK1 0.0298 21 N4 -3.3734 4.6890 -1.0976 N.ar 1 UNK1 -0.2349 22 C11 -6.8020 4.5390 -2.5435 C.3 1 UNK1 0.4207 23 F -7.1875 4.7390 -3.8733 F 1 UNK1 -0.1658 24 F1 -7.1068 3.2280 -2.1617 F 1 UNK1 -0.1658 25 F2 -7.4888 5.4365 -1.7188 F 1 UNK1 -0.1658 26 O4 -2.8091 -4.1458 -0.3248 O.3 1 UNK1 -0.4795 27 C12 -4.1439 -4.6515 -0.3929 C.3 1 UNK1 0.0804 28 H 0.9674 1.5251 0.1004 H 1 UNK1 0.0660 29 H1 -0.5474 1.5978 -0.8315 H 1 UNK1 0.0660 30 H2 -0.5992 1.4957 0.9448 H 1 UNK1 0.0660 31 H3 -0.5123 -2.8505 -0.1848 H 1 UNK1 0.0724 32 H4 -5.6134 -0.3056 -0.2068 H 1 UNK1 0.1593 33 H5 -6.5978 1.8142 -0.1984 H 1 UNK1 0.1782 34 H6 -5.0668 5.4966 -4.4174 H 1 UNK1 0.0625 35 H7 -2.6234 5.8478 -4.1198 H 1 UNK1 0.0633 36 H8 -1.5846 5.3051 -1.9543 H 1 UNK1 0.0830 37 H9 -4.1177 -5.7396 -0.4503 H 1 UNK1 0.0660 38 H10 -4.6934 -4.3478 0.4981 H 1 UNK1 0.0660 39 H11 -4.6388 -4.2527 -1.2785 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 32 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 33 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 22 1 28 18 19 ar 29 18 34 1 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 22 23 1 35 22 24 1 36 22 25 1 37 26 27 1 38 27 37 1 39 27 38 1 40 27 39 1 @MOLECULE FDBD02809 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3182 1.8976 -0.6948 C.3 1 UNK1 -0.0299 2 C1 -0.3440 0.3695 -0.6220 C.3 1 UNK1 0.1406 3 C2 0.5014 -0.0990 0.5640 C.3 1 UNK1 0.1770 4 C3 0.4534 -1.6026 0.6522 C.ar 1 UNK1 0.1109 5 C4 -0.1237 -2.2042 1.7548 C.ar 1 UNK1 0.1335 6 C5 -0.1627 -3.5881 1.8262 C.ar 1 UNK1 -0.0317 7 C6 0.3827 -4.3185 0.7812 C.ar 1 UNK1 -0.0417 8 C7 0.9430 -3.6475 -0.2889 C.ar 1 UNK1 0.0281 9 N 0.9577 -2.3292 -0.3257 N.ar 1 UNK1 -0.2541 10 S -0.8008 -1.2244 3.0534 S.O2 1 UNK1 0.0774 11 O -1.3609 -2.1331 3.9914 O.2 1 UNK1 -0.1498 12 O1 0.1937 -0.2689 3.3955 O.2 1 UNK1 -0.1498 13 N1 -2.0684 -0.3717 2.4142 N.am 1 UNK1 -0.1689 14 C8 -3.1654 -1.0213 1.9770 C.2 1 UNK1 0.3253 15 O2 -3.2637 -2.2227 2.1351 O.2 1 UNK1 -0.2508 16 N2 -4.1533 -0.3391 1.3646 N.am 1 UNK1 -0.2369 17 C9 -5.3284 -0.9881 1.0091 C.ar 1 UNK1 0.2289 18 N3 -5.4225 -2.2962 1.1895 N.ar 1 UNK1 -0.1789 19 C10 -6.5319 -2.9503 0.8613 C.ar 1 UNK1 0.2225 20 C11 -7.6006 -2.2427 0.3228 C.ar 1 UNK1 0.0616 21 C12 -7.4651 -0.8700 0.1481 C.ar 1 UNK1 0.2225 22 N4 -6.3276 -0.2818 0.5038 N.ar 1 UNK1 -0.1789 23 O3 -8.4814 -0.1406 -0.3734 O.3 1 UNK1 -0.4795 24 C13 -8.2629 1.2639 -0.5207 C.3 1 UNK1 0.0804 25 O4 -6.6200 -4.2898 1.0486 O.3 1 UNK1 -0.4795 26 C14 -5.5245 -4.9258 1.7100 C.3 1 UNK1 0.0804 27 O5 1.8757 0.3314 0.3787 O.3 1 UNK1 -0.4504 28 C15 2.2620 1.4365 1.0354 C.2 1 UNK1 0.3338 29 O6 1.4601 2.0641 1.6858 O.2 1 UNK1 -0.2482 30 C16 3.6958 1.8946 0.9614 C.3 1 UNK1 0.1441 31 O7 3.8839 3.0134 1.8303 O.3 1 UNK1 -0.3718 32 C17 5.1857 3.5976 1.7522 C.3 1 UNK1 0.0372 33 F -1.6627 -0.0672 -0.4561 F 1 UNK1 -0.2415 34 H 0.7144 2.2408 -0.7595 H 1 UNK1 0.0259 35 H1 -0.8671 2.2287 -1.5763 H 1 UNK1 0.0259 36 H2 -0.7834 2.3118 0.1997 H 1 UNK1 0.0259 37 H3 0.0627 -0.0451 -1.5444 H 1 UNK1 0.0690 38 H4 0.1067 0.3317 1.4842 H 1 UNK1 0.0831 39 H5 -0.6071 -4.0855 2.6756 H 1 UNK1 0.0638 40 H6 0.3701 -5.3982 0.8037 H 1 UNK1 0.0633 41 H7 1.3699 -4.2090 -1.1067 H 1 UNK1 0.0829 42 H8 -2.0213 0.5953 2.3545 H 1 UNK1 0.1781 43 H9 -4.0434 0.6053 1.1722 H 1 UNK1 0.1593 44 H10 -8.5145 -2.7474 0.0463 H 1 UNK1 0.0724 45 H11 -8.0572 1.7039 0.4551 H 1 UNK1 0.0660 46 H12 -7.4126 1.4320 -1.1816 H 1 UNK1 0.0660 47 H13 -9.1523 1.7271 -0.9479 H 1 UNK1 0.0660 48 H14 -5.7598 -5.9775 1.8733 H 1 UNK1 0.0660 49 H15 -4.6305 -4.8451 1.0918 H 1 UNK1 0.0660 50 H16 -5.3478 -4.4399 2.6696 H 1 UNK1 0.0660 51 H17 4.3533 1.0813 1.2687 H 1 UNK1 0.0676 52 H18 3.9318 2.1857 -0.0621 H 1 UNK1 0.0676 53 H19 5.9393 2.8313 1.9341 H 1 UNK1 0.0524 54 H20 5.3335 4.0243 0.7601 H 1 UNK1 0.0524 55 H21 5.2772 4.3827 2.5027 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 33 1 7 2 37 1 8 3 4 1 9 3 27 1 10 3 38 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 10 1 15 6 7 ar 16 6 39 1 17 7 8 ar 18 7 40 1 19 8 9 ar 20 8 41 1 21 10 11 2 22 10 12 2 23 10 13 1 24 13 14 am 25 13 42 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 43 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 19 20 ar 34 19 25 1 35 20 21 ar 36 20 44 1 37 21 22 ar 38 21 23 1 39 23 24 1 40 24 45 1 41 24 46 1 42 24 47 1 43 25 26 1 44 26 48 1 45 26 49 1 46 26 50 1 47 27 28 1 48 28 29 2 49 28 30 1 50 30 31 1 51 30 51 1 52 30 52 1 53 31 32 1 54 32 53 1 55 32 54 1 56 32 55 1 @MOLECULE FDBD02810 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0453 1.5807 0.3869 C.3 1 UNK1 0.0804 2 O 0.1027 0.1531 0.4152 O.3 1 UNK1 -0.4795 3 C1 -1.0779 -0.5111 0.3711 C.ar 1 UNK1 0.2225 4 C2 -1.1056 -1.9009 0.4005 C.ar 1 UNK1 0.0616 5 C3 -2.3396 -2.5397 0.3536 C.ar 1 UNK1 0.2225 6 N -3.4455 -1.8060 0.2826 N.ar 1 UNK1 -0.1789 7 C4 -3.3815 -0.4841 0.2565 C.ar 1 UNK1 0.2289 8 N1 -2.2245 0.1575 0.3047 N.ar 1 UNK1 -0.1789 9 N2 -4.5587 0.2488 0.1821 N.am 1 UNK1 -0.2369 10 C5 -4.5136 1.5956 0.1545 C.2 1 UNK1 0.3253 11 O1 -3.4422 2.1688 0.1948 O.2 1 UNK1 -0.2508 12 N3 -5.6561 2.3068 0.0822 N.am 1 UNK1 -0.1676 13 S -5.6097 3.9596 0.1738 S.O2 1 UNK1 0.0936 14 O2 -6.9427 4.4101 -0.0250 O.2 1 UNK1 -0.1484 15 O3 -4.8465 4.2762 1.3299 O.2 1 UNK1 -0.1484 16 C6 -4.6795 4.5327 -1.2087 C.ar 1 UNK1 0.2116 17 C7 -5.0839 4.1970 -2.5021 C.ar 1 UNK1 0.1041 18 C8 -4.3315 4.6620 -3.5878 C.ar 1 UNK1 -0.0423 19 C9 -3.2152 5.4374 -3.3279 C.ar 1 UNK1 -0.0308 20 C10 -2.8813 5.7256 -2.0169 C.ar 1 UNK1 0.1458 21 C11 -1.6663 6.5698 -1.7302 C.3 1 UNK1 0.4343 22 F -2.0344 7.9189 -1.6912 F 1 UNK1 -0.1644 23 F1 -1.1216 6.1991 -0.4960 F 1 UNK1 -0.1644 24 F2 -0.7149 6.3749 -2.7372 F 1 UNK1 -0.1644 25 N4 -3.6121 5.2782 -1.0134 N.ar 1 UNK1 -0.2223 26 C12 -6.2847 3.3651 -2.7216 C.2 1 UNK1 0.3403 27 O4 -6.9798 3.0414 -1.7795 O.2 1 UNK1 -0.2450 28 O5 -6.6088 2.9654 -3.9665 O.3 1 UNK1 -0.4770 29 O6 -2.4137 -3.8927 0.3794 O.3 1 UNK1 -0.4795 30 C13 -3.7190 -4.4721 0.3277 C.3 1 UNK1 0.0804 31 H 1.0564 1.9858 0.4277 H 1 UNK1 0.0660 32 H1 -0.4399 1.9067 -0.5330 H 1 UNK1 0.0660 33 H2 -0.5243 1.9385 1.2446 H 1 UNK1 0.0660 34 H3 -0.1900 -2.4708 0.4580 H 1 UNK1 0.0724 35 H4 -5.4136 -0.2085 0.1499 H 1 UNK1 0.1593 36 H5 -6.5055 1.8506 -0.0234 H 1 UNK1 0.1782 37 H6 -4.6150 4.4213 -4.6018 H 1 UNK1 0.0627 38 H7 -2.6108 5.8132 -4.1402 H 1 UNK1 0.0639 39 H8 -7.4035 2.4224 -4.0604 H 1 UNK1 0.2954 40 H9 -4.2147 -4.1692 -0.5946 H 1 UNK1 0.0660 41 H10 -3.6356 -5.5585 0.3555 H 1 UNK1 0.0660 42 H11 -4.3023 -4.1304 1.1828 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 34 1 10 5 6 ar 11 5 29 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 35 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 36 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 25 ar 25 16 17 ar 26 17 18 ar 27 17 26 1 28 18 19 ar 29 18 37 1 30 19 20 ar 31 19 38 1 32 20 21 1 33 20 25 ar 34 21 22 1 35 21 23 1 36 21 24 1 37 26 27 2 38 26 28 1 39 28 39 1 40 29 30 1 41 30 40 1 42 30 41 1 43 30 42 1 @MOLECULE FDBD02811 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.3437 -6.5009 2.0653 C.3 1 UNK1 0.0031 2 N -3.2939 -5.8602 1.2691 N.am 1 UNK1 -0.3036 3 C1 -2.6859 -6.5775 0.1457 C.3 1 UNK1 0.0031 4 C2 -2.8876 -4.6109 1.5703 C.2 1 UNK1 0.2480 5 O -3.4545 -3.9808 2.4419 O.2 1 UNK1 -0.2699 6 C3 -1.7544 -4.0078 0.8419 C.ar 1 UNK1 0.0635 7 C4 -0.5112 -4.6464 0.8280 C.ar 1 UNK1 -0.0460 8 C5 0.5435 -4.0815 0.1474 C.ar 1 UNK1 -0.0397 9 C6 0.3731 -2.8757 -0.5261 C.ar 1 UNK1 0.0351 10 C7 -0.8629 -2.2375 -0.5143 C.ar 1 UNK1 -0.0131 11 C8 -1.9236 -2.8001 0.1598 C.ar 1 UNK1 0.1224 12 S -3.4889 -1.9912 0.1736 S.O2 1 UNK1 0.0764 13 O1 -3.3282 -0.7935 -0.5740 O.2 1 UNK1 -0.1498 14 O2 -4.4557 -2.9826 -0.1452 O.2 1 UNK1 -0.1498 15 N1 -3.7889 -1.5306 1.7357 N.am 1 UNK1 -0.1690 16 C9 -2.9887 -0.6286 2.3378 C.2 1 UNK1 0.3253 17 O3 -2.1031 -0.0849 1.7070 O.2 1 UNK1 -0.2508 18 N2 -3.1704 -0.3293 3.6393 N.am 1 UNK1 -0.2369 19 C10 -2.2829 0.5202 4.2869 C.ar 1 UNK1 0.2289 20 N3 -1.3301 1.1137 3.5853 N.ar 1 UNK1 -0.1789 21 C11 -0.4635 1.9333 4.1715 C.ar 1 UNK1 0.2225 22 C12 -0.5678 2.1631 5.5387 C.ar 1 UNK1 0.0616 23 C13 -1.5811 1.5222 6.2424 C.ar 1 UNK1 0.2225 24 N4 -2.4150 0.7197 5.5889 N.ar 1 UNK1 -0.1789 25 O4 -1.7200 1.7171 7.5765 O.3 1 UNK1 -0.4795 26 C14 -2.7861 1.0220 8.2262 C.3 1 UNK1 0.0804 27 O5 0.5094 2.5368 3.4461 O.3 1 UNK1 -0.4795 28 C15 0.6195 2.1635 2.0711 C.3 1 UNK1 0.0804 29 N5 1.4438 -2.3057 -1.2138 N.am 1 UNK1 -0.2880 30 C16 1.2268 -1.6374 -2.3639 C.2 1 UNK1 0.2041 31 O6 0.0936 -1.4602 -2.7578 O.2 1 UNK1 -0.2792 32 H -4.5985 -7.4639 1.6229 H 1 UNK1 0.0428 33 H1 -3.9860 -6.6522 3.0837 H 1 UNK1 0.0428 34 H2 -5.2276 -5.8633 2.0815 H 1 UNK1 0.0428 35 H3 -3.2939 -6.4355 -0.7478 H 1 UNK1 0.0428 36 H4 -1.6826 -6.1904 -0.0322 H 1 UNK1 0.0428 37 H5 -2.6288 -7.6402 0.3813 H 1 UNK1 0.0428 38 H6 -0.3781 -5.5819 1.3511 H 1 UNK1 0.0626 39 H7 1.5044 -4.5744 0.1363 H 1 UNK1 0.0636 40 H8 -0.9918 -1.3018 -1.0380 H 1 UNK1 0.0656 41 H9 -4.5405 -1.9101 2.2174 H 1 UNK1 0.1781 42 H10 -3.9210 -0.7073 4.1237 H 1 UNK1 0.1593 43 H11 0.1224 2.8238 6.0423 H 1 UNK1 0.0724 44 H12 -2.7847 1.2659 9.2886 H 1 UNK1 0.0660 45 H13 -3.7370 1.3220 7.7859 H 1 UNK1 0.0660 46 H14 -2.6499 -0.0520 8.0998 H 1 UNK1 0.0660 47 H15 1.3770 2.7798 1.5868 H 1 UNK1 0.0660 48 H16 0.9059 1.1141 2.0013 H 1 UNK1 0.0660 49 H17 -0.3404 2.3119 1.5763 H 1 UNK1 0.0660 50 H18 2.3448 -2.3903 -0.8646 H 1 UNK1 0.1545 51 H19 2.0622 -1.2596 -2.9348 H 1 UNK1 0.1255 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 4 am 7 3 35 1 8 3 36 1 9 3 37 1 10 4 5 2 11 4 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 38 1 16 8 9 ar 17 8 39 1 18 9 10 ar 19 9 29 1 20 10 11 ar 21 10 40 1 22 11 12 1 23 12 13 2 24 12 14 2 25 12 15 1 26 15 16 am 27 15 41 1 28 16 17 2 29 16 18 am 30 18 19 1 31 18 42 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 21 22 ar 36 21 27 1 37 22 23 ar 38 22 43 1 39 23 24 ar 40 23 25 1 41 25 26 1 42 26 44 1 43 26 45 1 44 26 46 1 45 27 28 1 46 28 47 1 47 28 48 1 48 28 49 1 49 29 30 am 50 29 50 1 51 30 31 2 52 30 51 1 @MOLECULE FDBD02812 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0804 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4795 3 C1 -1.1970 -0.6358 0.0101 C.ar 1 UNK1 0.2225 4 C2 -1.2615 -2.0246 0.0091 C.ar 1 UNK1 0.0616 5 C3 -2.5134 -2.6293 0.0180 C.ar 1 UNK1 0.2225 6 N -3.6008 -1.8654 0.0272 N.ar 1 UNK1 -0.1789 7 C4 -3.5018 -0.5453 0.0279 C.ar 1 UNK1 0.2289 8 N1 -2.3267 0.0643 0.0246 N.ar 1 UNK1 -0.1789 9 N2 -4.6607 0.2199 0.0376 N.am 1 UNK1 -0.2369 10 C5 -4.5799 1.5653 0.0384 C.2 1 UNK1 0.3253 11 O1 -3.4926 2.1089 0.0307 O.2 1 UNK1 -0.2508 12 N3 -5.7046 2.3079 0.0479 N.am 1 UNK1 -0.1676 13 S -5.6053 3.9609 0.0489 S.O2 1 UNK1 0.0945 14 O2 -6.9418 4.4432 0.0250 O.2 1 UNK1 -0.1483 15 O3 -4.6725 4.3063 1.0637 O.2 1 UNK1 -0.1483 16 C6 -4.8758 4.4406 -1.4816 C.ar 1 UNK1 0.2207 17 C7 -3.5551 4.5938 -1.7283 C.ar 1 UNK1 0.1753 18 Cl -2.2753 4.3491 -0.5812 Cl 1 UNK1 -0.0582 19 N4 -3.3998 4.9645 -3.0019 N.ar 1 UNK1 -0.2143 20 C8 -4.5908 5.0525 -3.5780 C.ar 1 UNK1 0.1407 21 C9 -4.9889 5.3976 -4.8849 C.ar 1 UNK1 -0.0187 22 C10 -6.3126 5.4030 -5.1988 C.ar 1 UNK1 -0.0569 23 C11 -7.2612 5.0656 -4.2193 C.ar 1 UNK1 -0.0450 24 C12 -6.8644 4.7373 -2.9718 C.ar 1 UNK1 0.0130 25 N5 -5.5394 4.7222 -2.6454 N.ar 1 UNK1 -0.2823 26 O4 -2.6233 -3.9802 0.0170 O.3 1 UNK1 -0.4795 27 C13 -3.9449 -4.5236 0.0266 C.3 1 UNK1 0.0804 28 H 1.0053 1.8021 0.0021 H 1 UNK1 0.0660 29 H1 -0.5445 1.7859 -0.8732 H 1 UNK1 0.0660 30 H2 -0.5275 1.7763 0.9067 H 1 UNK1 0.0660 31 H3 -0.3602 -2.6197 0.0011 H 1 UNK1 0.0724 32 H4 -5.5283 -0.2138 0.0438 H 1 UNK1 0.1593 33 H5 -6.5722 1.8741 0.0541 H 1 UNK1 0.1782 34 H6 -4.2507 5.6556 -5.6298 H 1 UNK1 0.0654 35 H7 -6.6327 5.6657 -6.1962 H 1 UNK1 0.0619 36 H8 -8.3128 5.0694 -4.4655 H 1 UNK1 0.0632 37 H9 -7.6020 4.4798 -2.2261 H 1 UNK1 0.0814 38 H10 -4.4694 -4.1878 0.9212 H 1 UNK1 0.0660 39 H11 -4.4833 -4.1852 -0.8588 H 1 UNK1 0.0660 40 H12 -3.8903 -5.6122 0.0246 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 32 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 33 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 25 ar 25 16 17 ar 26 17 18 1 27 17 19 ar 28 19 20 ar 29 20 25 ar 30 20 21 ar 31 21 22 ar 32 21 34 1 33 22 23 ar 34 22 35 1 35 23 24 ar 36 23 36 1 37 24 25 ar 38 24 37 1 39 26 27 1 40 27 38 1 41 27 39 1 42 27 40 1 @MOLECULE FDBD02813 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.2691 2.2331 -4.5735 C.3 1 UNK1 0.0804 2 O -9.4896 0.8234 -4.6507 O.3 1 UNK1 -0.4795 3 C1 -8.7957 0.0437 -3.7860 C.ar 1 UNK1 0.2225 4 C2 -9.0276 -1.3260 -3.7311 C.ar 1 UNK1 0.0616 5 C3 -8.2919 -2.0864 -2.8290 C.ar 1 UNK1 0.2225 6 N -7.3968 -1.4833 -2.0535 N.ar 1 UNK1 -0.1789 7 C4 -7.2023 -0.1763 -2.1329 C.ar 1 UNK1 0.2289 8 N1 -7.8808 0.5777 -2.9834 N.ar 1 UNK1 -0.1789 9 N2 -6.2581 0.4184 -1.3062 N.am 1 UNK1 -0.2369 10 C5 -5.9710 1.7280 -1.4441 C.2 1 UNK1 0.3253 11 O1 -6.6024 2.4094 -2.2283 O.2 1 UNK1 -0.2508 12 N3 -4.9839 2.2822 -0.7127 N.am 1 UNK1 -0.1690 13 S -4.7127 3.9140 -0.7894 S.O2 1 UNK1 0.0764 14 O2 -5.9779 4.5393 -0.6238 O.2 1 UNK1 -0.1498 15 O3 -3.5999 4.1760 0.0547 O.2 1 UNK1 -0.1498 16 C6 -4.1884 4.2791 -2.4315 C.ar 1 UNK1 0.1228 17 C7 -4.9442 5.1132 -3.2293 C.ar 1 UNK1 -0.0298 18 C8 -4.5337 5.4013 -4.5186 C.ar 1 UNK1 -0.0300 19 C9 -3.3640 4.8553 -5.0175 C.ar 1 UNK1 -0.0564 20 C10 -2.5989 4.0198 -4.2308 C.ar 1 UNK1 -0.0456 21 C11 -3.0043 3.7294 -2.9264 C.ar 1 UNK1 0.0854 22 C12 -2.1899 2.8354 -2.0779 C.2 1 UNK1 0.3387 23 O4 -2.6001 2.4937 -0.9868 O.2 1 UNK1 -0.2451 24 O5 -0.9924 2.3992 -2.5143 O.3 1 UNK1 -0.4771 25 C13 -5.3645 6.3133 -5.3841 C.3 1 UNK1 0.0421 26 N4 -4.9258 7.6984 -5.1959 N.3 1 UNK1 -0.1905 27 S1 -5.3901 8.8676 -6.2728 S.O2 1 UNK1 0.0268 28 O6 -4.7685 10.0521 -5.7936 O.2 1 UNK1 -0.1585 29 O7 -5.0549 8.3268 -7.5434 O.2 1 UNK1 -0.1585 30 C14 -7.1909 8.9710 -6.0801 C.3 1 UNK1 0.0705 31 O8 -8.4854 -3.4250 -2.7413 O.3 1 UNK1 -0.4795 32 C15 -7.6899 -4.1345 -1.7896 C.3 1 UNK1 0.0804 33 H -9.8165 2.7309 -5.3738 H 1 UNK1 0.0660 34 H1 -9.6183 2.6033 -3.6096 H 1 UNK1 0.0660 35 H2 -8.2041 2.4406 -4.6781 H 1 UNK1 0.0660 36 H3 -9.7621 -1.7885 -4.3738 H 1 UNK1 0.0724 37 H4 -5.8052 -0.1087 -0.6294 H 1 UNK1 0.1593 38 H5 -4.4323 1.7252 -0.1414 H 1 UNK1 0.1781 39 H6 -5.8584 5.5421 -2.8464 H 1 UNK1 0.0640 40 H7 -3.0497 5.0837 -6.0252 H 1 UNK1 0.0621 41 H8 -1.6862 3.5944 -4.6213 H 1 UNK1 0.0626 42 H9 -0.4631 1.8775 -1.8955 H 1 UNK1 0.2954 43 H10 -5.2421 6.0324 -6.4302 H 1 UNK1 0.0490 44 H11 -6.4140 6.2233 -5.1041 H 1 UNK1 0.0490 45 H12 -4.3634 7.9306 -4.4405 H 1 UNK1 0.1480 46 H13 -7.4312 9.2453 -5.0529 H 1 UNK1 0.0479 47 H14 -7.5863 9.7259 -6.7598 H 1 UNK1 0.0479 48 H15 -7.6373 8.0040 -6.3118 H 1 UNK1 0.0479 49 H16 -6.6346 -4.0063 -2.0306 H 1 UNK1 0.0660 50 H17 -7.8845 -3.7444 -0.7906 H 1 UNK1 0.0660 51 H18 -7.9438 -5.1941 -1.8218 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 31 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 37 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 38 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 39 1 28 18 19 ar 29 18 25 1 30 19 20 ar 31 19 40 1 32 20 21 ar 33 20 41 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 42 1 38 25 26 1 39 25 43 1 40 25 44 1 41 26 27 1 42 26 45 1 43 27 28 2 44 27 29 2 45 27 30 1 46 30 46 1 47 30 47 1 48 30 48 1 49 31 32 1 50 32 49 1 51 32 50 1 52 32 51 1 @MOLECULE FDBD02814 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3308 1.6677 -0.0324 C.3 1 UNK1 0.0804 2 O -0.2930 0.2402 0.0199 O.3 1 UNK1 -0.4795 3 C1 0.2983 -0.3983 -1.0193 C.ar 1 UNK1 0.2199 4 C2 0.4629 -1.7774 -0.9958 C.ar 1 UNK1 0.0319 5 C3 1.0761 -2.3906 -2.0864 C.ar 1 UNK1 0.1054 6 N 1.4813 -1.6389 -3.1080 N.ar 1 UNK1 -0.2076 7 C4 1.3070 -0.3272 -3.0941 C.ar 1 UNK1 0.2268 8 N1 0.7232 0.2869 -2.0766 N.ar 1 UNK1 -0.1791 9 N2 1.7426 0.4243 -4.1777 N.am 1 UNK1 -0.2370 10 C5 1.4813 1.7455 -4.2301 C.2 1 UNK1 0.3253 11 O1 0.9459 2.2970 -3.2883 O.2 1 UNK1 -0.2508 12 N3 1.8137 2.4551 -5.3266 N.am 1 UNK1 -0.1690 13 S 1.6074 4.0981 -5.3435 S.O2 1 UNK1 0.0764 14 O2 2.1830 4.5872 -4.1399 O.2 1 UNK1 -0.1498 15 O3 2.0094 4.5398 -6.6329 O.2 1 UNK1 -0.1498 16 C6 -0.1235 4.4077 -5.2289 C.ar 1 UNK1 0.1225 17 C7 -0.6326 5.0959 -4.1469 C.ar 1 UNK1 -0.0343 18 C8 -1.9912 5.3402 -4.0556 C.ar 1 UNK1 -0.0599 19 C9 -2.8487 4.8964 -5.0470 C.ar 1 UNK1 -0.0609 20 C10 -2.3532 4.2072 -6.1341 C.ar 1 UNK1 -0.0459 21 C11 -0.9821 3.9622 -6.2355 C.ar 1 UNK1 0.0855 22 C12 -0.4441 3.2247 -7.3970 C.2 1 UNK1 0.3408 23 O4 0.7297 2.9137 -7.4283 O.2 1 UNK1 -0.2449 24 O5 -1.2553 2.8970 -8.4213 O.3 1 UNK1 -0.4644 25 C13 -0.6373 2.2743 -9.5783 C.3 1 UNK1 0.0820 26 S1 1.3127 -4.1365 -2.1129 S.3 1 UNK1 -0.1090 27 C14 2.1244 -4.3193 -3.7203 C.3 1 UNK1 -0.0121 28 H 0.6851 2.0600 0.0133 H 1 UNK1 0.0660 29 H1 -0.8012 1.9848 -0.9632 H 1 UNK1 0.0660 30 H2 -0.9053 2.0472 0.8126 H 1 UNK1 0.0660 31 H3 0.1239 -2.3603 -0.1523 H 1 UNK1 0.0697 32 H4 2.2348 -0.0017 -4.8968 H 1 UNK1 0.1593 33 H5 2.1737 2.0035 -6.1059 H 1 UNK1 0.1781 34 H6 0.0310 5.4444 -3.3693 H 1 UNK1 0.0637 35 H7 -2.3845 5.8794 -3.2065 H 1 UNK1 0.0618 36 H8 -3.9084 5.0899 -4.9692 H 1 UNK1 0.0618 37 H9 -3.0234 3.8615 -6.9071 H 1 UNK1 0.0626 38 H10 0.1680 2.9099 -9.9463 H 1 UNK1 0.0661 39 H11 -0.2328 1.3025 -9.2952 H 1 UNK1 0.0661 40 H12 -1.3834 2.1429 -10.3620 H 1 UNK1 0.0661 41 H13 1.4640 -3.9499 -4.5049 H 1 UNK1 0.0344 42 H14 3.0517 -3.7465 -3.7264 H 1 UNK1 0.0344 43 H15 2.3461 -5.3717 -3.8978 H 1 UNK1 0.0344 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 32 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 33 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 34 1 28 18 19 ar 29 18 35 1 30 19 20 ar 31 19 36 1 32 20 21 ar 33 20 37 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 25 1 38 25 38 1 39 25 39 1 40 25 40 1 41 26 27 1 42 27 41 1 43 27 42 1 44 27 43 1 @MOLECULE FDBD02815 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1618 0.8608 0.6269 C.3 1 UNK1 -0.0222 2 C1 -1.8649 -0.6156 0.5712 C.ar 1 UNK1 0.0433 3 C2 -1.9898 -1.3119 -0.6210 C.ar 1 UNK1 -0.0224 4 C3 -1.7070 -2.6686 -0.6282 C.ar 1 UNK1 0.0329 5 N -1.3287 -3.2547 0.4959 N.ar 1 UNK1 -0.2226 6 C4 -1.2193 -2.5603 1.6179 C.ar 1 UNK1 0.2229 7 N1 -1.4767 -1.2618 1.6579 N.ar 1 UNK1 -0.2194 8 N2 -0.8196 -3.2081 2.7796 N.am 1 UNK1 -0.2371 9 C5 -0.5482 -4.5281 2.7558 C.2 1 UNK1 0.3253 10 O -0.6534 -5.1517 1.7176 O.2 1 UNK1 -0.2508 11 N3 -0.1603 -5.1567 3.8831 N.am 1 UNK1 -0.1690 12 S 0.0397 -6.8006 3.8875 S.O2 1 UNK1 0.0764 13 O1 0.4661 -7.1494 5.1974 O.2 1 UNK1 -0.1498 14 O2 -1.1207 -7.3476 3.2764 O.2 1 UNK1 -0.1498 15 C6 1.3871 -7.1649 2.8122 C.ar 1 UNK1 0.1225 16 C7 1.1866 -7.9460 1.6927 C.ar 1 UNK1 -0.0343 17 C8 2.2433 -8.2327 0.8471 C.ar 1 UNK1 -0.0599 18 C9 3.5077 -7.7393 1.1174 C.ar 1 UNK1 -0.0609 19 C10 3.7222 -6.9572 2.2331 C.ar 1 UNK1 -0.0459 20 C11 2.6588 -6.6592 3.0878 C.ar 1 UNK1 0.0854 21 C12 2.8810 -5.8222 4.2846 C.2 1 UNK1 0.3387 22 O3 1.9363 -5.4623 4.9580 O.2 1 UNK1 -0.2451 23 O4 4.1314 -5.4580 4.6292 O.3 1 UNK1 -0.4771 24 H -1.2527 1.4226 0.4124 H 1 UNK1 0.0293 25 H1 -2.9237 1.1064 -0.1129 H 1 UNK1 0.0293 26 H2 -2.5238 1.1214 1.6215 H 1 UNK1 0.0293 27 H3 -2.3010 -0.8083 -1.5243 H 1 UNK1 0.0651 28 H4 -1.7946 -3.2405 -1.5402 H 1 UNK1 0.0831 29 H5 -0.7356 -2.7106 3.6080 H 1 UNK1 0.1593 30 H6 0.0018 -4.6462 4.6919 H 1 UNK1 0.1781 31 H7 0.2025 -8.3348 1.4762 H 1 UNK1 0.0637 32 H8 2.0808 -8.8446 -0.0279 H 1 UNK1 0.0618 33 H9 4.3284 -7.9675 0.4535 H 1 UNK1 0.0618 34 H10 4.7094 -6.5728 2.4429 H 1 UNK1 0.0626 35 H11 4.2268 -4.9101 5.4203 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 6 7 ar 13 6 8 1 14 8 9 am 15 8 29 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 30 1 20 12 13 2 21 12 14 2 22 12 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 16 31 1 27 17 18 ar 28 17 32 1 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 1 34 21 22 2 35 21 23 1 36 23 35 1 @MOLECULE FDBD02816 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9052 1.7801 -0.3447 C.3 1 UNK1 0.0032 2 N 1.0194 0.3200 -0.3799 N.am 1 UNK1 -0.3035 3 C1 2.1898 -0.3375 0.2066 C.3 1 UNK1 0.0032 4 C2 0.0477 -0.4184 -0.9519 C.2 1 UNK1 0.2496 5 O -0.9541 0.1215 -1.3790 O.2 1 UNK1 -0.2699 6 C3 0.2004 -1.8849 -1.0598 C.ar 1 UNK1 0.0821 7 C4 0.4878 -2.6560 0.0731 C.ar 1 UNK1 -0.0448 8 C5 0.6203 -4.0245 -0.0816 C.ar 1 UNK1 -0.0428 9 C6 0.4661 -4.5820 -1.3385 C.ar 1 UNK1 0.0298 10 N1 0.1955 -3.8303 -2.3883 N.ar 1 UNK1 -0.2348 11 C7 0.0547 -2.5245 -2.2912 C.ar 1 UNK1 0.2092 12 S -0.3072 -1.5755 -3.7310 S.O2 1 UNK1 0.0936 13 O1 -1.7237 -1.5207 -3.8299 O.2 1 UNK1 -0.1484 14 O2 0.5126 -0.4168 -3.6643 O.2 1 UNK1 -0.1484 15 N2 0.2194 -2.4464 -5.0373 N.am 1 UNK1 -0.1676 16 C8 -0.3580 -3.6266 -5.3375 C.2 1 UNK1 0.3253 17 O3 -1.2655 -4.0518 -4.6494 O.2 1 UNK1 -0.2508 18 N3 0.0706 -4.3354 -6.4007 N.am 1 UNK1 -0.2369 19 C9 -0.5245 -5.5515 -6.7101 C.ar 1 UNK1 0.2289 20 N4 -1.5149 -5.9959 -5.9525 N.ar 1 UNK1 -0.1789 21 C10 -2.1081 -7.1550 -6.2188 C.ar 1 UNK1 0.2225 22 C11 -1.6754 -7.9020 -7.3087 C.ar 1 UNK1 0.0616 23 C12 -0.6327 -7.4031 -8.0813 C.ar 1 UNK1 0.2225 24 N5 -0.0901 -6.2337 -7.7582 N.ar 1 UNK1 -0.1789 25 O4 -0.1788 -8.0979 -9.1529 O.3 1 UNK1 -0.4795 26 C13 0.8955 -7.5171 -9.8950 C.3 1 UNK1 0.0804 27 O5 -3.1212 -7.6032 -5.4380 O.3 1 UNK1 -0.4795 28 C14 -3.5062 -6.7772 -4.3373 C.3 1 UNK1 0.0804 29 H 1.3631 2.2021 -1.2394 H 1 UNK1 0.0428 30 H1 -0.1472 2.0615 -0.3081 H 1 UNK1 0.0428 31 H2 1.4147 2.1632 0.5394 H 1 UNK1 0.0428 32 H3 2.0227 -0.4939 1.2723 H 1 UNK1 0.0428 33 H4 2.3488 -1.2992 -0.2813 H 1 UNK1 0.0428 34 H5 3.0688 0.2914 0.0651 H 1 UNK1 0.0428 35 H6 0.6034 -2.1944 1.0426 H 1 UNK1 0.0627 36 H7 0.8421 -4.6510 0.7697 H 1 UNK1 0.0633 37 H8 0.5694 -5.6499 -1.4622 H 1 UNK1 0.0830 38 H9 0.9435 -2.1072 -5.5864 H 1 UNK1 0.1782 39 H10 0.7947 -3.9962 -6.9498 H 1 UNK1 0.1593 40 H11 -2.1381 -8.8477 -7.5493 H 1 UNK1 0.0724 41 H12 0.5855 -6.5474 -10.2845 H 1 UNK1 0.0660 42 H13 1.7592 -7.3874 -9.2428 H 1 UNK1 0.0660 43 H14 1.1612 -8.1735 -10.7236 H 1 UNK1 0.0660 44 H15 -4.3252 -7.2513 -3.7963 H 1 UNK1 0.0660 45 H16 -2.6565 -6.6452 -3.6675 H 1 UNK1 0.0660 46 H17 -3.8306 -5.8051 -4.7086 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 am 7 3 32 1 8 3 33 1 9 3 34 1 10 4 5 2 11 4 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 35 1 16 8 9 ar 17 8 36 1 18 9 10 ar 19 9 37 1 20 10 11 ar 21 11 12 1 22 12 13 2 23 12 14 2 24 12 15 1 25 15 16 am 26 15 38 1 27 16 17 2 28 16 18 am 29 18 19 1 30 18 39 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 21 22 ar 35 21 27 1 36 22 23 ar 37 22 40 1 38 23 24 ar 39 23 25 1 40 25 26 1 41 26 41 1 42 26 42 1 43 26 43 1 44 27 28 1 45 28 44 1 46 28 45 1 47 28 46 1 @MOLECULE FDBD02817 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6356 -2.2964 -4.4827 C.3 1 UNK1 0.0031 2 N -2.0336 -3.0483 -3.3788 N.am 1 UNK1 -0.3036 3 C1 -1.5446 -4.4112 -3.6018 C.3 1 UNK1 0.0031 4 C2 -1.9296 -2.4863 -2.1583 C.2 1 UNK1 0.2480 5 O -2.2511 -1.3250 -1.9942 O.2 1 UNK1 -0.2699 6 C3 -1.4260 -3.2793 -1.0220 C.ar 1 UNK1 0.0592 7 C4 -0.2107 -3.9612 -1.1244 C.ar 1 UNK1 -0.0478 8 C5 0.2544 -4.7005 -0.0592 C.ar 1 UNK1 -0.0609 9 C6 -0.4773 -4.7728 1.1159 C.ar 1 UNK1 -0.0599 10 C7 -1.6792 -4.1057 1.2325 C.ar 1 UNK1 -0.0385 11 C8 -2.1615 -3.3494 0.1712 C.ar 1 UNK1 0.0614 12 N1 -3.3711 -2.6769 0.2862 N.pl3 1 UNK1 -0.2031 13 S -4.5950 -3.3238 1.1948 S.O2 1 UNK1 0.1274 14 O1 -5.6772 -2.4057 1.1221 O.2 1 UNK1 -0.1348 15 O2 -4.7048 -4.6867 0.8080 O.2 1 UNK1 -0.1348 16 N2 -4.0876 -3.3245 2.7712 N.am 1 UNK1 -0.1564 17 C9 -3.8641 -2.1577 3.4077 C.2 1 UNK1 0.3263 18 O3 -4.0351 -1.1048 2.8246 O.2 1 UNK1 -0.2508 19 N3 -3.4512 -2.1583 4.6906 N.am 1 UNK1 -0.2369 20 C10 -3.2209 -0.9560 5.3465 C.ar 1 UNK1 0.2289 21 N4 -3.4176 0.1806 4.6972 N.ar 1 UNK1 -0.1789 22 C11 -3.2078 1.3499 5.2931 C.ar 1 UNK1 0.2225 23 C12 -2.7766 1.3682 6.6147 C.ar 1 UNK1 0.0616 24 C13 -2.5809 0.1546 7.2642 C.ar 1 UNK1 0.2225 25 N5 -2.8156 -0.9763 6.6066 N.ar 1 UNK1 -0.1789 26 O4 -2.1611 0.1252 8.5526 O.3 1 UNK1 -0.4795 27 C14 -1.9840 -1.1618 9.1480 C.3 1 UNK1 0.0804 28 O5 -3.4112 2.5093 4.6212 O.3 1 UNK1 -0.4795 29 C15 -3.8538 2.4049 3.2665 C.3 1 UNK1 0.0804 30 H -2.6327 -2.9093 -5.3840 H 1 UNK1 0.0428 31 H1 -3.6616 -2.0329 -4.2258 H 1 UNK1 0.0428 32 H2 -2.0605 -1.3875 -4.6594 H 1 UNK1 0.0428 33 H3 -0.5197 -4.3736 -3.9710 H 1 UNK1 0.0428 34 H4 -1.5726 -4.9653 -2.6635 H 1 UNK1 0.0428 35 H5 -2.1775 -4.9086 -4.3366 H 1 UNK1 0.0428 36 H6 0.3633 -3.9090 -2.0378 H 1 UNK1 0.0626 37 H7 1.1939 -5.2269 -0.1401 H 1 UNK1 0.0618 38 H8 -0.1043 -5.3554 1.9452 H 1 UNK1 0.0618 39 H9 -2.2435 -4.1674 2.1513 H 1 UNK1 0.0637 40 H10 -3.4990 -1.8282 -0.1658 H 1 UNK1 0.1750 41 H11 -3.9512 -4.1647 3.2364 H 1 UNK1 0.1795 42 H12 -3.3147 -2.9985 5.1559 H 1 UNK1 0.1593 43 H13 -2.5976 2.3032 7.1248 H 1 UNK1 0.0724 44 H14 -1.6467 -1.0424 10.1776 H 1 UNK1 0.0660 45 H15 -2.9312 -1.7011 9.1361 H 1 UNK1 0.0660 46 H16 -1.2390 -1.7234 8.5843 H 1 UNK1 0.0660 47 H17 -4.8071 1.8773 3.2353 H 1 UNK1 0.0660 48 H18 -3.9772 3.4032 2.8466 H 1 UNK1 0.0660 49 H19 -3.1148 1.8546 2.6841 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 am 7 3 33 1 8 3 34 1 9 3 35 1 10 4 5 2 11 4 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 36 1 16 8 9 ar 17 8 37 1 18 9 10 ar 19 9 38 1 20 10 11 ar 21 10 39 1 22 11 12 1 23 12 13 1 24 12 40 1 25 13 14 2 26 13 15 2 27 13 16 1 28 16 17 am 29 16 41 1 30 17 18 2 31 17 19 am 32 19 20 1 33 19 42 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 22 23 ar 38 22 28 1 39 23 24 ar 40 23 43 1 41 24 25 ar 42 24 26 1 43 26 27 1 44 27 44 1 45 27 45 1 46 27 46 1 47 28 29 1 48 29 47 1 49 29 48 1 50 29 49 1 @MOLECULE FDBD02818 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.0707 -7.0349 4.3947 C.3 1 UNK1 -0.0222 2 C1 -3.0803 -6.5456 3.3698 C.ar 1 UNK1 0.0435 3 C2 -2.9420 -7.2036 2.1577 C.ar 1 UNK1 -0.0194 4 C3 -2.0196 -6.7200 1.2430 C.ar 1 UNK1 0.0435 5 C4 -1.8352 -7.4027 -0.0878 C.3 1 UNK1 -0.0222 6 N -1.3036 -5.6517 1.5524 N.ar 1 UNK1 -0.2194 7 C5 -1.4604 -5.0464 2.7196 C.ar 1 UNK1 0.2232 8 N1 -2.3361 -5.4795 3.6135 N.ar 1 UNK1 -0.2194 9 N2 -0.6916 -3.9270 3.0112 N.am 1 UNK1 -0.2371 10 C6 -0.9138 -3.2337 4.1454 C.2 1 UNK1 0.3253 11 O -1.8457 -3.5314 4.8672 O.2 1 UNK1 -0.2508 12 N3 -0.1028 -2.2105 4.4796 N.am 1 UNK1 -0.1690 13 S -0.2985 -1.4389 5.9317 S.O2 1 UNK1 0.0764 14 O1 -0.3271 -2.4546 6.9251 O.2 1 UNK1 -0.1498 15 O2 0.6323 -0.3653 5.9444 O.2 1 UNK1 -0.1498 16 C7 -1.9015 -0.7074 5.9217 C.ar 1 UNK1 0.1225 17 C8 -2.8488 -1.1053 6.8425 C.ar 1 UNK1 -0.0343 18 C9 -4.1077 -0.5316 6.8364 C.ar 1 UNK1 -0.0599 19 C10 -4.4261 0.4437 5.9077 C.ar 1 UNK1 -0.0609 20 C11 -3.4887 0.8508 4.9815 C.ar 1 UNK1 -0.0459 21 C12 -2.2141 0.2801 4.9857 C.ar 1 UNK1 0.0855 22 C13 -1.2049 0.7112 3.9968 C.2 1 UNK1 0.3415 23 O3 -0.1385 0.1338 3.9262 O.2 1 UNK1 -0.2449 24 O4 -1.4672 1.7445 3.1733 O.3 1 UNK1 -0.4532 25 C14 -0.4782 2.0414 2.1525 C.3 1 UNK1 0.1496 26 C15 -0.9299 1.6798 0.7250 C.3 1 UNK1 0.0870 27 O5 -1.4176 3.0349 0.6576 O.3 1 UNK1 -0.3723 28 C16 -0.5032 3.5037 1.6690 C.3 1 UNK1 0.0870 29 H -5.0075 -6.4886 4.2846 H 1 UNK1 0.0293 30 H1 -4.2514 -8.0995 4.2461 H 1 UNK1 0.0293 31 H2 -3.6698 -6.8705 5.3949 H 1 UNK1 0.0293 32 H3 -3.5396 -8.0743 1.9311 H 1 UNK1 0.0653 33 H4 -2.5141 -6.9633 -0.8187 H 1 UNK1 0.0293 34 H5 -0.8063 -7.2726 -0.4233 H 1 UNK1 0.0293 35 H6 -2.0519 -8.4659 0.0161 H 1 UNK1 0.0293 36 H7 0.0051 -3.6442 2.3985 H 1 UNK1 0.1593 37 H8 0.5956 -1.9260 3.8695 H 1 UNK1 0.1781 38 H9 -2.6071 -1.8665 7.5695 H 1 UNK1 0.0637 39 H10 -4.8455 -0.8467 7.5594 H 1 UNK1 0.0618 40 H11 -5.4110 0.8869 5.9080 H 1 UNK1 0.0618 41 H12 -3.7384 1.6121 4.2574 H 1 UNK1 0.0626 42 H13 0.5178 1.6787 2.4063 H 1 UNK1 0.0781 43 H14 -0.1067 1.4729 0.0411 H 1 UNK1 0.0597 44 H15 -1.7162 0.9258 0.6889 H 1 UNK1 0.0597 45 H16 -0.9511 4.1963 2.3816 H 1 UNK1 0.0597 46 H17 0.4503 3.8537 1.2734 H 1 UNK1 0.0597 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 32 1 9 4 5 1 10 4 6 ar 11 5 33 1 12 5 34 1 13 5 35 1 14 6 7 ar 15 7 8 ar 16 7 9 1 17 9 10 am 18 9 36 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 37 1 23 13 14 2 24 13 15 2 25 13 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 17 38 1 30 18 19 ar 31 18 39 1 32 19 20 ar 33 19 40 1 34 20 21 ar 35 20 41 1 36 21 22 1 37 22 23 2 38 22 24 1 39 24 25 1 40 25 28 1 41 25 26 1 42 25 42 1 43 26 27 1 44 26 43 1 45 26 44 1 46 27 28 1 47 28 45 1 48 28 46 1 @MOLECULE FDBD02819 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.3289 -4.0292 -2.9532 C.ar 1 UNK1 -0.0609 2 C1 4.0844 -3.4388 -3.0867 C.ar 1 UNK1 -0.0599 3 C2 3.7378 -2.3551 -2.2997 C.ar 1 UNK1 -0.0343 4 C3 4.6322 -1.8554 -1.3757 C.ar 1 UNK1 0.1225 5 C4 5.8894 -2.4462 -1.2358 C.ar 1 UNK1 0.0854 6 C5 6.2326 -3.5400 -2.0332 C.ar 1 UNK1 -0.0459 7 C6 6.8525 -1.9162 -0.2489 C.2 1 UNK1 0.3387 8 O 6.5135 -1.0392 0.5202 O.2 1 UNK1 -0.2451 9 O1 8.1067 -2.4055 -0.2019 O.3 1 UNK1 -0.4771 10 S 4.1891 -0.4744 -0.3751 S.O2 1 UNK1 0.0764 11 O2 5.2479 0.4655 -0.4970 O.2 1 UNK1 -0.1498 12 O3 2.8377 -0.1680 -0.6899 O.2 1 UNK1 -0.1498 13 N 4.1979 -0.9871 1.1995 N.am 1 UNK1 -0.1690 14 C7 3.2812 -1.8799 1.6226 C.2 1 UNK1 0.3253 15 O4 2.5071 -2.3788 0.8290 O.2 1 UNK1 -0.2508 16 N1 3.2228 -2.2197 2.9255 N.am 1 UNK1 -0.2369 17 C8 2.2124 -3.0571 3.3801 C.ar 1 UNK1 0.2289 18 N2 1.3845 -3.6033 2.5034 N.ar 1 UNK1 -0.1788 19 C9 0.4063 -4.4099 2.9021 C.ar 1 UNK1 0.2279 20 C10 0.2597 -4.6766 4.2588 C.ar 1 UNK1 0.0619 21 C11 1.1482 -4.0849 5.1496 C.ar 1 UNK1 0.2279 22 N3 2.1056 -3.2927 4.6783 N.ar 1 UNK1 -0.1788 23 O5 1.0424 -4.3170 6.4808 O.3 1 UNK1 -0.4165 24 C12 1.9938 -3.6716 7.3295 C.3 1 UNK1 0.3903 25 F 3.2848 -4.0801 6.9781 F 1 UNK1 -0.1663 26 F1 1.8866 -2.2847 7.1800 F 1 UNK1 -0.1663 27 O6 -0.4375 -4.9648 1.9982 O.3 1 UNK1 -0.4165 28 C13 -0.1496 -4.7374 0.6171 C.3 1 UNK1 0.3903 29 F2 -0.2678 -3.3723 0.3347 F 1 UNK1 -0.1663 30 F3 1.1541 -5.1604 0.3367 F 1 UNK1 -0.1663 31 H 5.5914 -4.8777 -3.5676 H 1 UNK1 0.0618 32 H1 3.3807 -3.8256 -3.8090 H 1 UNK1 0.0618 33 H2 2.7649 -1.8991 -2.4090 H 1 UNK1 0.0637 34 H3 7.2034 -4.0017 -1.9299 H 1 UNK1 0.0626 35 H4 8.7224 -1.9772 0.4085 H 1 UNK1 0.2954 36 H5 4.8627 -0.6447 1.8173 H 1 UNK1 0.1781 37 H6 3.8865 -1.8794 3.5457 H 1 UNK1 0.1593 38 H7 -0.5260 -5.3278 4.6123 H 1 UNK1 0.0724 39 H8 1.7970 -3.9414 8.3670 H 1 UNK1 0.1520 40 H9 -0.8537 -5.2979 0.0022 H 1 UNK1 0.1520 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 2 14 7 9 1 15 9 35 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 14 am 20 13 36 1 21 14 15 2 22 14 16 am 23 16 17 1 24 16 37 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 19 20 ar 29 19 27 1 30 20 21 ar 31 20 38 1 32 21 22 ar 33 21 23 1 34 23 24 1 35 24 25 1 36 24 26 1 37 24 39 1 38 27 28 1 39 28 29 1 40 28 30 1 41 28 40 1 @MOLECULE FDBD02820 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0649 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0504 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0089 4 C3 -1.4129 -2.0405 0.0046 C.ar 1 UNK1 0.0622 5 C4 -2.0974 -2.7454 1.0020 C.ar 1 UNK1 -0.0352 6 C5 -2.0874 -4.1073 1.0066 C.ar 1 UNK1 -0.0156 7 C6 -1.3825 -4.7910 -0.0013 C.ar 1 UNK1 0.1580 8 N -1.1944 -6.0788 -0.2535 N.ar 1 UNK1 -0.2128 9 C7 -0.4370 -6.2036 -1.3444 C.ar 1 UNK1 0.1768 10 C8 -0.1321 -4.9653 -1.8027 C.ar 1 UNK1 0.2371 11 N1 -0.7229 -4.0681 -0.9637 N.ar 1 UNK1 -0.1922 12 N2 -0.7609 -2.6706 -0.9365 N.ar 1 UNK1 -0.1682 13 S 0.8458 -4.5858 -3.2184 S.O2 1 UNK1 0.0959 14 O 0.7828 -5.7243 -4.0665 O.2 1 UNK1 -0.1483 15 O1 0.4596 -3.2835 -3.6356 O.2 1 UNK1 -0.1483 16 N3 2.4177 -4.4673 -2.7108 N.am 1 UNK1 -0.1675 17 C9 3.0526 -5.5523 -2.2249 C.2 1 UNK1 0.3253 18 O2 2.4714 -6.6180 -2.1592 O.2 1 UNK1 -0.2508 19 N4 4.3319 -5.4558 -1.8118 N.am 1 UNK1 -0.2369 20 C10 4.9861 -6.5738 -1.3111 C.ar 1 UNK1 0.2289 21 N5 4.3388 -7.7270 -1.2522 N.ar 1 UNK1 -0.1789 22 C11 4.9332 -8.8176 -0.7793 C.ar 1 UNK1 0.2225 23 C12 6.2511 -8.7353 -0.3439 C.ar 1 UNK1 0.0616 24 C13 6.8984 -7.5073 -0.4212 C.ar 1 UNK1 0.2225 25 N6 6.2425 -6.4599 -0.9101 N.ar 1 UNK1 -0.1789 26 O3 8.1831 -7.3812 -0.0080 O.3 1 UNK1 -0.4795 27 C14 8.7765 -6.0861 -0.1203 C.3 1 UNK1 0.0804 28 O4 4.2634 -9.9945 -0.7219 O.3 1 UNK1 -0.4795 29 C15 2.9126 -9.9956 -1.1881 C.3 1 UNK1 0.0804 30 Cl 0.0734 -7.7019 -2.0575 Cl 1 UNK1 -0.0582 31 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 32 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 33 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 34 H3 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0266 35 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0266 36 H5 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0329 37 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0329 38 H7 -2.6344 -2.2080 1.7696 H 1 UNK1 0.0637 39 H8 -2.6134 -4.6555 1.7743 H 1 UNK1 0.0655 40 H9 2.8814 -3.6169 -2.7633 H 1 UNK1 0.1782 41 H10 4.7956 -4.6054 -1.8643 H 1 UNK1 0.1593 42 H11 6.7598 -9.6047 0.0455 H 1 UNK1 0.0724 43 H12 9.8031 -6.1240 0.2440 H 1 UNK1 0.0660 44 H13 8.7728 -5.7740 -1.1646 H 1 UNK1 0.0660 45 H14 8.2062 -5.3723 0.4742 H 1 UNK1 0.0660 46 H15 2.4942 -10.9970 -1.0870 H 1 UNK1 0.0660 47 H16 2.3237 -9.2943 -0.5970 H 1 UNK1 0.0660 48 H17 2.8897 -9.6964 -2.2360 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 12 ar 12 4 5 ar 13 5 6 ar 14 5 38 1 15 6 7 ar 16 6 39 1 17 7 11 ar 18 7 8 ar 19 8 9 ar 20 9 10 ar 21 9 30 1 22 10 11 ar 23 10 13 1 24 11 12 ar 25 13 14 2 26 13 15 2 27 13 16 1 28 16 17 am 29 16 40 1 30 17 18 2 31 17 19 am 32 19 20 1 33 19 41 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 22 23 ar 38 22 28 1 39 23 24 ar 40 23 42 1 41 24 25 ar 42 24 26 1 43 26 27 1 44 27 43 1 45 27 44 1 46 27 45 1 47 28 29 1 48 29 46 1 49 29 47 1 50 29 48 1 @MOLECULE FDBD02821 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2957 0.4583 4.7110 C.3 1 UNK1 -0.0453 2 C1 0.2523 -0.9094 4.0267 C.3 1 UNK1 0.0682 3 S 0.9913 -0.7829 2.3749 S.O2 1 UNK1 0.0000 4 O 0.1148 -0.1020 1.4874 O.2 1 UNK1 -0.1693 5 O1 2.3630 -0.4241 2.4684 O.2 1 UNK1 -0.1693 6 C2 1.0153 -2.4397 1.7758 C.ar 1 UNK1 0.1333 7 C3 2.2197 -3.0694 1.5005 C.ar 1 UNK1 -0.0320 8 C4 2.1903 -4.3734 1.0309 C.ar 1 UNK1 -0.0417 9 C5 0.9701 -4.9982 0.8540 C.ar 1 UNK1 0.0299 10 N -0.1559 -4.3682 1.1258 N.ar 1 UNK1 -0.2338 11 C6 -0.1656 -3.1300 1.5798 C.ar 1 UNK1 0.2220 12 S1 -1.7029 -2.3413 1.9255 S.O2 1 UNK1 0.0947 13 O2 -1.9125 -2.4669 3.3253 O.2 1 UNK1 -0.1483 14 O3 -1.6718 -1.0897 1.2534 O.2 1 UNK1 -0.1483 15 N1 -2.8884 -3.2360 1.1930 N.am 1 UNK1 -0.1676 16 C7 -3.1316 -4.4967 1.6029 C.2 1 UNK1 0.3253 17 O4 -2.4807 -4.9770 2.5104 O.2 1 UNK1 -0.2508 18 N2 -4.0965 -5.2248 1.0068 N.am 1 UNK1 -0.2369 19 C8 -4.3471 -6.5238 1.4292 C.ar 1 UNK1 0.2289 20 N3 -3.6318 -7.0281 2.4224 N.ar 1 UNK1 -0.1789 21 C9 -3.8442 -8.2674 2.8532 C.ar 1 UNK1 0.2225 22 C10 -4.8321 -9.0348 2.2464 C.ar 1 UNK1 0.0616 23 C11 -5.5629 -8.4713 1.2064 C.ar 1 UNK1 0.2225 24 N4 -5.2987 -7.2238 0.8318 N.ar 1 UNK1 -0.1789 25 O5 -6.5354 -9.1830 0.5862 O.3 1 UNK1 -0.4795 26 C12 -7.2403 -8.5323 -0.4729 C.3 1 UNK1 0.0804 27 O6 -3.1072 -8.7765 3.8703 O.3 1 UNK1 -0.4795 28 C13 -2.1116 -7.9243 4.4400 C.3 1 UNK1 0.0804 29 H -0.2647 1.1799 4.1166 H 1 UNK1 0.0245 30 H1 -0.1483 0.3822 5.7036 H 1 UNK1 0.0245 31 H2 1.3310 0.7872 4.8004 H 1 UNK1 0.0245 32 H3 0.8128 -1.6310 4.6211 H 1 UNK1 0.0501 33 H4 -0.7830 -1.2384 3.9374 H 1 UNK1 0.0501 34 H5 3.1583 -2.5560 1.6480 H 1 UNK1 0.0638 35 H6 3.1092 -4.8944 0.8058 H 1 UNK1 0.0633 36 H7 0.9386 -6.0140 0.4885 H 1 UNK1 0.0830 37 H8 -3.4078 -2.8527 0.4690 H 1 UNK1 0.1782 38 H9 -4.6159 -4.8415 0.2828 H 1 UNK1 0.1593 39 H10 -5.0270 -10.0450 2.5748 H 1 UNK1 0.0724 40 H11 -7.7318 -7.6391 -0.0872 H 1 UNK1 0.0660 41 H12 -6.5381 -8.2506 -1.2574 H 1 UNK1 0.0660 42 H13 -7.9888 -9.2110 -0.8818 H 1 UNK1 0.0660 43 H14 -1.3930 -7.6406 3.6711 H 1 UNK1 0.0660 44 H15 -2.5863 -7.0291 4.8417 H 1 UNK1 0.0660 45 H16 -1.5962 -8.4531 5.2417 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 2 9 3 5 2 10 3 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 34 1 15 8 9 ar 16 8 35 1 17 9 10 ar 18 9 36 1 19 10 11 ar 20 11 12 1 21 12 13 2 22 12 14 2 23 12 15 1 24 15 16 am 25 15 37 1 26 16 17 2 27 16 18 am 28 18 19 1 29 18 38 1 30 19 24 ar 31 19 20 ar 32 20 21 ar 33 21 22 ar 34 21 27 1 35 22 23 ar 36 22 39 1 37 23 24 ar 38 23 25 1 39 25 26 1 40 26 40 1 41 26 41 1 42 26 42 1 43 27 28 1 44 28 43 1 45 28 44 1 46 28 45 1 @MOLECULE FDBD02822 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.8560 1.3718 0.7550 C.3 1 UNK1 -0.0222 2 C1 1.7496 -0.1314 0.7457 C.ar 1 UNK1 0.0435 3 C2 2.0185 -0.8466 -0.4108 C.ar 1 UNK1 -0.0194 4 C3 1.9091 -2.2279 -0.3757 C.ar 1 UNK1 0.0435 5 C4 2.1922 -3.0470 -1.6086 C.3 1 UNK1 -0.0222 6 N 1.5537 -2.8183 0.7533 N.ar 1 UNK1 -0.2194 7 C5 1.3038 -2.1053 1.8407 C.ar 1 UNK1 0.2232 8 N1 1.4038 -0.7849 1.8425 N.ar 1 UNK1 -0.2194 9 N2 0.9329 -2.7584 3.0090 N.am 1 UNK1 -0.2371 10 C6 0.6748 -2.0484 4.1252 C.2 1 UNK1 0.3253 11 O 0.7667 -0.8363 4.1093 O.2 1 UNK1 -0.2508 12 N3 0.3149 -2.6822 5.2589 N.am 1 UNK1 -0.1690 13 S 0.1321 -1.8254 6.6641 S.O2 1 UNK1 0.0764 14 O1 -0.2657 -2.7618 7.6562 O.2 1 UNK1 -0.1498 15 O2 1.2862 -1.0056 6.7874 O.2 1 UNK1 -0.1498 16 C7 -1.2317 -0.7334 6.4355 C.ar 1 UNK1 0.1225 17 C8 -1.0445 0.6315 6.5093 C.ar 1 UNK1 -0.0343 18 C9 -2.1141 1.4904 6.3295 C.ar 1 UNK1 -0.0599 19 C10 -3.3781 0.9877 6.0752 C.ar 1 UNK1 -0.0609 20 C11 -3.5794 -0.3746 5.9988 C.ar 1 UNK1 -0.0459 21 C12 -2.5031 -1.2471 6.1735 C.ar 1 UNK1 0.0854 22 C13 -2.7111 -2.7074 6.0930 C.2 1 UNK1 0.3387 23 O3 -1.7575 -3.4593 6.1222 O.2 1 UNK1 -0.2451 24 O4 -3.9584 -3.2053 5.9874 O.3 1 UNK1 -0.4771 25 H 2.8709 1.6626 1.0264 H 1 UNK1 0.0293 26 H1 1.6200 1.7589 -0.2362 H 1 UNK1 0.0293 27 H2 1.1542 1.7813 1.4815 H 1 UNK1 0.0293 28 H3 2.3066 -0.3387 -1.3194 H 1 UNK1 0.0653 29 H4 3.2483 -3.3158 -1.6317 H 1 UNK1 0.0293 30 H5 1.5870 -3.9534 -1.5895 H 1 UNK1 0.0293 31 H6 1.9461 -2.4644 -2.4963 H 1 UNK1 0.0293 32 H7 0.8596 -3.7255 3.0217 H 1 UNK1 0.1593 33 H8 0.1630 -3.6402 5.2517 H 1 UNK1 0.1781 34 H9 -0.0607 1.0304 6.7081 H 1 UNK1 0.0637 35 H10 -1.9620 2.5580 6.3883 H 1 UNK1 0.0618 36 H11 -4.2089 1.6637 5.9365 H 1 UNK1 0.0618 37 H12 -4.5664 -0.7656 5.8002 H 1 UNK1 0.0626 38 H13 -4.0444 -4.1672 5.9377 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 1 10 4 6 ar 11 5 29 1 12 5 30 1 13 5 31 1 14 6 7 ar 15 7 8 ar 16 7 9 1 17 9 10 am 18 9 32 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 33 1 23 13 14 2 24 13 15 2 25 13 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 17 34 1 30 18 19 ar 31 18 35 1 32 19 20 ar 33 19 36 1 34 20 21 ar 35 20 37 1 36 21 22 1 37 22 23 2 38 22 24 1 39 24 38 1 @MOLECULE FDBD02823 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.9763 -6.8418 -2.1104 C.3 1 UNK1 -0.0453 2 C1 3.9306 -5.7310 -2.2271 C.3 1 UNK1 0.0698 3 S 2.6889 -5.9298 -0.9197 S.O2 1 UNK1 0.0171 4 O 1.9088 -7.0957 -1.1461 O.2 1 UNK1 -0.1678 5 O1 3.2599 -5.6663 0.3545 O.2 1 UNK1 -0.1678 6 C2 1.5640 -4.5979 -1.1756 C.ar 1 UNK1 0.2225 7 C3 1.7282 -3.3317 -0.7338 C.ar 1 UNK1 0.2274 8 N 0.6361 -2.6161 -1.1431 N.ar 1 UNK1 -0.2820 9 C4 0.2748 -1.3098 -0.9820 C.ar 1 UNK1 0.0130 10 C5 -0.8836 -0.8485 -1.4981 C.ar 1 UNK1 -0.0450 11 C6 -1.7352 -1.7098 -2.2096 C.ar 1 UNK1 -0.0569 12 C7 -1.3873 -3.0140 -2.3776 C.ar 1 UNK1 -0.0187 13 C8 -0.1740 -3.4804 -1.8329 C.ar 1 UNK1 0.1412 14 N1 0.4101 -4.6703 -1.8434 N.ar 1 UNK1 -0.2078 15 S1 3.0928 -2.7171 0.1960 S.O2 1 UNK1 0.0950 16 O2 2.8022 -1.3562 0.4834 O.2 1 UNK1 -0.1483 17 O3 3.3607 -3.6839 1.2023 O.2 1 UNK1 -0.1483 18 N2 4.4086 -2.7120 -0.8096 N.am 1 UNK1 -0.1676 19 C9 4.4088 -1.9410 -1.9151 C.2 1 UNK1 0.3253 20 O4 3.5066 -1.1484 -2.1036 O.2 1 UNK1 -0.2508 21 N3 5.4094 -2.0489 -2.8116 N.am 1 UNK1 -0.2369 22 C10 5.4097 -1.2544 -3.9507 C.ar 1 UNK1 0.2289 23 N4 4.4217 -0.3931 -4.1363 N.ar 1 UNK1 -0.1789 24 C11 4.3894 0.3834 -5.2144 C.ar 1 UNK1 0.2225 25 C12 5.4107 0.2819 -6.1524 C.ar 1 UNK1 0.0616 26 C13 6.4314 -0.6339 -5.9234 C.ar 1 UNK1 0.2225 27 N5 6.4008 -1.3743 -4.8201 N.ar 1 UNK1 -0.1789 28 O5 7.4470 -0.7662 -6.8111 O.3 1 UNK1 -0.4795 29 C14 8.4567 -1.7293 -6.5028 C.3 1 UNK1 0.0804 30 O6 3.3741 1.2624 -5.3973 O.3 1 UNK1 -0.4795 31 C15 2.3635 1.3054 -4.3879 C.3 1 UNK1 0.0804 32 H 5.4617 -6.7830 -1.1363 H 1 UNK1 0.0245 33 H1 4.4896 -7.8114 -2.2159 H 1 UNK1 0.0245 34 H2 5.7224 -6.7224 -2.8960 H 1 UNK1 0.0245 35 H3 4.4173 -4.7614 -2.1216 H 1 UNK1 0.0502 36 H4 3.4452 -5.7898 -3.2012 H 1 UNK1 0.0502 37 H5 0.9219 -0.6392 -0.4361 H 1 UNK1 0.0814 38 H6 -1.1574 0.1875 -1.3632 H 1 UNK1 0.0632 39 H7 -2.6621 -1.3383 -2.6211 H 1 UNK1 0.0619 40 H8 -2.0344 -3.6854 -2.9225 H 1 UNK1 0.0654 41 H9 5.1791 -3.2639 -0.6030 H 1 UNK1 0.1782 42 H10 6.1293 -2.6813 -2.6612 H 1 UNK1 0.1593 43 H11 5.4109 0.8997 -7.0382 H 1 UNK1 0.0724 44 H12 8.9283 -1.4705 -5.5547 H 1 UNK1 0.0660 45 H13 8.0044 -2.7180 -6.4257 H 1 UNK1 0.0660 46 H14 9.2077 -1.7339 -7.2928 H 1 UNK1 0.0660 47 H15 1.8918 0.3264 -4.3040 H 1 UNK1 0.0660 48 H16 2.8151 1.5741 -3.4329 H 1 UNK1 0.0660 49 H17 1.6129 2.0486 -4.6567 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 2 9 3 5 2 10 3 6 1 11 6 14 ar 12 6 7 ar 13 7 8 ar 14 7 15 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 37 1 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 15 16 2 27 15 17 2 28 15 18 1 29 18 19 am 30 18 41 1 31 19 20 2 32 19 21 am 33 21 22 1 34 21 42 1 35 22 27 ar 36 22 23 ar 37 23 24 ar 38 24 25 ar 39 24 30 1 40 25 26 ar 41 25 43 1 42 26 27 ar 43 26 28 1 44 28 29 1 45 29 44 1 46 29 45 1 47 29 46 1 48 30 31 1 49 31 47 1 50 31 48 1 51 31 49 1 @MOLECULE FDBD02824 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6730 0.4458 -0.3387 C.3 1 UNK1 0.0804 2 O 0.9781 -0.9392 -0.5137 O.3 1 UNK1 -0.4795 3 C1 1.5532 -1.2992 -1.6871 C.ar 1 UNK1 0.2225 4 C2 1.9613 -2.6114 -1.8980 C.ar 1 UNK1 0.0616 5 C3 2.5460 -2.9350 -3.1172 C.ar 1 UNK1 0.2225 6 N 2.6950 -1.9859 -4.0355 N.ar 1 UNK1 -0.1789 7 C4 2.2944 -0.7463 -3.8002 C.ar 1 UNK1 0.2289 8 N1 1.7293 -0.4036 -2.6531 N.ar 1 UNK1 -0.1789 9 N2 2.4667 0.2185 -4.7841 N.am 1 UNK1 -0.2369 10 C5 2.0020 1.4688 -4.5907 C.2 1 UNK1 0.3253 11 O1 1.5131 1.7769 -3.5212 O.2 1 UNK1 -0.2508 12 N3 2.0794 2.3775 -5.5831 N.am 1 UNK1 -0.1675 13 S 1.6251 3.9458 -5.3069 S.O2 1 UNK1 0.0964 14 O2 1.9180 4.6640 -6.4976 O.2 1 UNK1 -0.1483 15 O3 0.3271 3.8921 -4.7310 O.2 1 UNK1 -0.1483 16 C6 2.6952 4.5874 -4.0628 C.ar 1 UNK1 0.2389 17 C7 2.2733 4.6143 -2.7413 C.ar 1 UNK1 0.1661 18 C8 3.1283 5.1236 -1.7695 C.ar 1 UNK1 -0.0150 19 C9 4.3736 5.5856 -2.1647 C.ar 1 UNK1 -0.0400 20 C10 4.7227 5.5259 -3.5006 C.ar 1 UNK1 0.0300 21 N4 3.8904 5.0320 -4.3965 N.ar 1 UNK1 -0.2323 22 O4 1.0420 4.1502 -2.4013 O.3 1 UNK1 -0.4795 23 C11 0.6348 4.3258 -1.0429 C.3 1 UNK1 0.1843 24 C12 -0.8214 3.8833 -0.8857 C.3 1 UNK1 0.4236 25 F -0.9263 2.5166 -1.1657 F 1 UNK1 -0.1671 26 F1 -1.2429 4.1242 0.4264 F 1 UNK1 -0.1671 27 F2 -1.6264 4.6044 -1.7740 F 1 UNK1 -0.1671 28 O5 2.9592 -4.2017 -3.3658 O.3 1 UNK1 -0.4795 29 C13 3.5499 -4.4527 -4.6425 C.3 1 UNK1 0.0804 30 H 1.5985 1.0209 -0.3096 H 1 UNK1 0.0660 31 H1 0.0573 0.7901 -1.1697 H 1 UNK1 0.0660 32 H2 0.1305 0.5830 0.5967 H 1 UNK1 0.0660 33 H3 1.8276 -3.3616 -1.1327 H 1 UNK1 0.0724 34 H4 2.9215 -0.0074 -5.6106 H 1 UNK1 0.1593 35 H5 2.4011 2.1128 -6.4591 H 1 UNK1 0.1782 36 H6 2.8289 5.1583 -0.7325 H 1 UNK1 0.0656 37 H7 5.0631 5.9879 -1.4373 H 1 UNK1 0.0634 38 H8 5.6919 5.8845 -3.8145 H 1 UNK1 0.0830 39 H9 1.2696 3.7241 -0.3926 H 1 UNK1 0.0788 40 H10 0.7267 5.3769 -0.7691 H 1 UNK1 0.0788 41 H11 3.8352 -5.5024 -4.7108 H 1 UNK1 0.0660 42 H12 2.8307 -4.2197 -5.4277 H 1 UNK1 0.0660 43 H13 4.4345 -3.8272 -4.7628 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 10 am 16 9 34 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 35 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 22 1 28 18 19 ar 29 18 36 1 30 19 20 ar 31 19 37 1 32 20 21 ar 33 20 38 1 34 22 23 1 35 23 24 1 36 23 39 1 37 23 40 1 38 24 25 1 39 24 26 1 40 24 27 1 41 28 29 1 42 29 41 1 43 29 42 1 44 29 43 1 @MOLECULE FDBD02825 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0222 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0435 3 C2 0.0060 -0.6990 -1.1973 C.ar 1 UNK1 -0.0194 4 C3 0.0255 -2.0845 -1.1597 C.ar 1 UNK1 0.0435 5 C4 0.0309 -2.8822 -2.4383 C.3 1 UNK1 -0.0222 6 N 0.0397 -2.6979 0.0121 N.ar 1 UNK1 -0.2194 7 C5 0.0354 -2.0037 1.1398 C.ar 1 UNK1 0.2232 8 N1 0.0220 -0.6796 1.1391 N.ar 1 UNK1 -0.2194 9 N2 0.0507 -2.6807 2.3524 N.am 1 UNK1 -0.2371 10 C6 0.0466 -1.9902 3.5098 C.2 1 UNK1 0.3253 11 O 0.0296 -0.7747 3.4924 O.2 1 UNK1 -0.2508 12 N3 0.0614 -2.6471 4.6865 N.am 1 UNK1 -0.1676 13 S 0.0565 -1.7986 6.1086 S.O2 1 UNK1 0.0938 14 O1 0.0402 -2.7636 7.1516 O.2 1 UNK1 -0.1484 15 O2 1.0637 -0.8038 5.9859 O.2 1 UNK1 -0.1484 16 C7 -1.4806 -0.9419 6.1994 C.ar 1 UNK1 0.2156 17 C8 -1.7400 0.3259 5.7173 C.ar 1 UNK1 0.1239 18 C9 -3.0947 0.6125 6.0049 C.ar 1 UNK1 0.0659 19 N4 -3.6052 -0.4192 6.6180 N.ar 1 UNK1 -0.1708 20 N5 -2.6200 -1.4046 6.7463 N.ar 1 UNK1 -0.1943 21 C10 -2.7881 -2.6547 7.3493 C.ar 1 UNK1 0.1561 22 C11 -3.7789 -2.8287 8.3078 C.ar 1 UNK1 -0.0174 23 C12 -3.9352 -4.0715 8.8968 C.ar 1 UNK1 -0.0568 24 C13 -3.0908 -5.1008 8.5043 C.ar 1 UNK1 -0.0435 25 C14 -2.1274 -4.8561 7.5452 C.ar 1 UNK1 0.0300 26 N6 -2.0058 -3.6622 6.9981 N.ar 1 UNK1 -0.2361 27 C15 -0.7847 1.2135 5.0328 C.2 1 UNK1 0.3439 28 O3 0.3589 0.8469 4.8461 O.2 1 UNK1 -0.2448 29 O4 -1.1786 2.4321 4.6135 O.3 1 UNK1 -0.4643 30 C16 -0.1839 3.2530 3.9465 C.3 1 UNK1 0.0820 31 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0293 32 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0293 33 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0293 34 H3 -0.0062 -0.1726 -2.1402 H 1 UNK1 0.0653 35 H4 1.0598 -3.0602 -2.7511 H 1 UNK1 0.0293 36 H5 -0.4689 -3.8366 -2.2732 H 1 UNK1 0.0293 37 H6 -0.4941 -2.3267 -3.2153 H 1 UNK1 0.0293 38 H7 0.0643 -3.6505 2.3663 H 1 UNK1 0.1593 39 H8 0.0750 -3.6169 4.7004 H 1 UNK1 0.1782 40 H9 -3.6155 1.5264 5.7598 H 1 UNK1 0.0857 41 H10 -4.4184 -2.0052 8.5896 H 1 UNK1 0.0655 42 H11 -4.6964 -4.2364 9.6449 H 1 UNK1 0.0619 43 H12 -3.1859 -6.0825 8.9444 H 1 UNK1 0.0633 44 H13 -1.4679 -5.6537 7.2364 H 1 UNK1 0.0830 45 H14 0.1737 2.7380 3.0549 H 1 UNK1 0.0661 46 H15 -0.6308 4.2054 3.6612 H 1 UNK1 0.0661 47 H16 0.6522 3.4320 4.6225 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 34 1 9 4 5 1 10 4 6 ar 11 5 35 1 12 5 36 1 13 5 37 1 14 6 7 ar 15 7 8 ar 16 7 9 1 17 9 10 am 18 9 38 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 39 1 23 13 14 2 24 13 15 2 25 13 16 1 26 16 20 ar 27 16 17 ar 28 17 18 ar 29 17 27 1 30 18 19 ar 31 18 40 1 32 19 20 ar 33 20 21 1 34 21 26 ar 35 21 22 ar 36 22 23 ar 37 22 41 1 38 23 24 ar 39 23 42 1 40 24 25 ar 41 24 43 1 42 25 26 ar 43 25 44 1 44 27 28 2 45 27 29 1 46 29 30 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE FDBD02826 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.9025 -0.1407 -1.1333 C.3 1 UNK1 -0.0062 2 C1 -2.7567 -1.0593 -0.7955 C.ar 1 UNK1 0.1117 3 N -1.8048 -1.3195 -1.7175 N.ar 1 UNK1 -0.3144 4 H -1.8531 -0.9179 -2.5991 H 1 UNK1 0.1697 5 C2 -0.7685 -2.1578 -1.3927 C.ar 1 UNK1 0.2268 6 N1 0.1844 -2.4299 -2.2862 N.am 1 UNK1 -0.1262 7 C3 0.0886 -1.9542 -3.5305 C.2 1 UNK1 0.3454 8 O -0.0496 -0.7577 -3.7165 O.2 1 UNK1 -0.2489 9 N2 0.1448 -2.7974 -4.5805 N.am 1 UNK1 -0.1676 10 S -0.0975 -2.2254 -6.1156 S.O2 1 UNK1 0.0770 11 O1 0.7739 -1.1138 -6.2718 O.2 1 UNK1 -0.1498 12 O2 -0.0744 -3.3576 -6.9739 O.2 1 UNK1 -0.1498 13 C4 -1.7376 -1.5849 -6.1808 C.ar 1 UNK1 0.1268 14 C5 -1.9448 -0.2359 -6.4002 C.ar 1 UNK1 -0.0336 15 C6 -3.2313 0.2667 -6.4514 C.ar 1 UNK1 -0.0598 16 C7 -4.3118 -0.5794 -6.2832 C.ar 1 UNK1 -0.0603 17 C8 -4.1060 -1.9282 -6.0637 C.ar 1 UNK1 -0.0415 18 C9 -2.8184 -2.4329 -6.0180 C.ar 1 UNK1 0.0675 19 Cl -2.5591 -4.1271 -5.7424 Cl 1 UNK1 -0.0815 20 N3 -0.7238 -2.6982 -0.1719 N.ar 1 UNK1 -0.1610 21 C10 -1.6726 -2.4229 0.7088 C.ar 1 UNK1 0.3222 22 N4 -2.6805 -1.6020 0.3947 N.ar 1 UNK1 -0.1821 23 O3 -1.6199 -2.9739 1.9403 O.3 1 UNK1 -0.4656 24 C11 -0.9191 -2.2429 2.9486 C.3 1 UNK1 0.0819 25 H1 -3.6317 0.8851 -0.8832 H 1 UNK1 0.0307 26 H2 -4.1211 -0.2091 -2.1990 H 1 UNK1 0.0307 27 H3 -4.7835 -0.4335 -0.5622 H 1 UNK1 0.0307 28 H4 0.3271 -3.7392 -4.4370 H 1 UNK1 0.1782 29 H5 -1.1012 0.4255 -6.5314 H 1 UNK1 0.0638 30 H6 -3.3927 1.3208 -6.6226 H 1 UNK1 0.0618 31 H7 -5.3169 -0.1861 -6.3229 H 1 UNK1 0.0618 32 H8 -4.9501 -2.5889 -5.9320 H 1 UNK1 0.0633 33 H9 -1.3886 -1.2685 3.0835 H 1 UNK1 0.0661 34 H10 -0.9527 -2.7955 3.8875 H 1 UNK1 0.0661 35 H11 0.1186 -2.1071 2.6438 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 22 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 20 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 28 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 29 1 23 15 16 ar 24 15 30 1 25 16 17 ar 26 16 31 1 27 17 18 ar 28 17 32 1 29 18 19 1 30 20 21 ar 31 21 22 ar 32 21 23 1 33 23 24 1 34 24 33 1 35 24 34 1 36 24 35 1 @MOLECULE FDBD02827 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.5028 -7.4849 2.3178 C.3 1 UNK1 0.0366 2 O -5.2745 -7.3216 1.6060 O.3 1 UNK1 -0.3796 3 C1 -4.2379 -6.7022 2.3701 C.3 1 UNK1 0.0814 4 C2 -2.9421 -6.6907 1.5567 C.3 1 UNK1 0.1129 5 O1 -3.1050 -5.8494 0.4131 O.3 1 UNK1 -0.4877 6 C3 -2.0713 -5.7986 -0.4677 C.ar 1 UNK1 0.1471 7 C4 -0.9680 -6.6216 -0.2927 C.ar 1 UNK1 -0.0180 8 C5 0.0810 -6.5684 -1.1896 C.ar 1 UNK1 -0.0582 9 C6 0.0323 -5.6960 -2.2614 C.ar 1 UNK1 -0.0597 10 C7 -1.0656 -4.8747 -2.4378 C.ar 1 UNK1 -0.0315 11 C8 -2.1201 -4.9281 -1.5466 C.ar 1 UNK1 0.1500 12 S -3.5191 -3.8809 -1.7721 S.O2 1 UNK1 0.0791 13 O2 -3.2480 -3.0912 -2.9219 O.2 1 UNK1 -0.1497 14 O3 -4.6657 -4.7118 -1.6526 O.2 1 UNK1 -0.1497 15 N -3.5621 -2.8370 -0.4873 N.am 1 UNK1 -0.1675 16 C9 -2.5577 -1.9583 -0.2990 C.2 1 UNK1 0.3454 17 O4 -1.6629 -1.8701 -1.1219 O.2 1 UNK1 -0.2489 18 N1 -2.5427 -1.1844 0.7893 N.am 1 UNK1 -0.1262 19 C10 -1.4979 -0.3895 1.0284 C.ar 1 UNK1 0.2293 20 N2 -1.4204 0.3206 2.2014 N.ar 1 UNK1 -0.2802 21 H -2.1237 0.2509 2.8658 H 1 UNK1 0.1731 22 C11 -0.3420 1.1238 2.4188 C.ar 1 UNK1 0.3021 23 N3 0.6062 1.2069 1.5045 N.ar 1 UNK1 -0.1428 24 C12 0.5198 0.5127 0.3699 C.ar 1 UNK1 0.3250 25 N4 -0.5147 -0.2806 0.1327 N.ar 1 UNK1 -0.1609 26 O5 1.5036 0.6159 -0.5496 O.3 1 UNK1 -0.4656 27 C13 2.5901 -0.3063 -0.4436 C.3 1 UNK1 0.0819 28 O6 -0.2440 1.8305 3.5616 O.3 1 UNK1 -0.4668 29 C14 0.4271 1.1888 4.6780 C.3 1 UNK1 0.0819 30 H1 -6.3538 -8.1790 3.1450 H 1 UNK1 0.0524 31 H2 -6.8282 -6.5202 2.7070 H 1 UNK1 0.0524 32 H3 -7.2632 -7.8802 1.6443 H 1 UNK1 0.0524 33 H4 -4.5254 -5.6785 2.6099 H 1 UNK1 0.0593 34 H5 -4.0828 -7.2616 3.2927 H 1 UNK1 0.0593 35 H6 -2.1286 -6.3105 2.1745 H 1 UNK1 0.0720 36 H7 -2.7082 -7.7045 1.2315 H 1 UNK1 0.0720 37 H8 -0.9294 -7.3028 0.5445 H 1 UNK1 0.0655 38 H9 0.9402 -7.2085 -1.0536 H 1 UNK1 0.0619 39 H10 0.8536 -5.6559 -2.9617 H 1 UNK1 0.0618 40 H11 -1.1012 -4.1939 -3.2755 H 1 UNK1 0.0638 41 H12 -4.3103 -2.8579 0.1298 H 1 UNK1 0.1782 42 H13 3.0785 -0.1827 0.5230 H 1 UNK1 0.0661 43 H14 2.2121 -1.3248 -0.5321 H 1 UNK1 0.0661 44 H15 3.3084 -0.1148 -1.2407 H 1 UNK1 0.0661 45 H16 0.4370 1.8647 5.5331 H 1 UNK1 0.0661 46 H17 -0.1032 0.2743 4.9437 H 1 UNK1 0.0661 47 H18 1.4513 0.9458 4.3951 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 4 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 37 1 17 8 9 ar 18 8 38 1 19 9 10 ar 20 9 39 1 21 10 11 ar 22 10 40 1 23 11 12 1 24 12 13 2 25 12 14 2 26 12 15 1 27 15 16 am 28 15 41 1 29 16 17 2 30 16 18 1 31 18 19 2 32 19 25 ar 33 19 20 ar 34 20 21 1 35 20 22 ar 36 22 23 ar 37 22 28 1 38 23 24 ar 39 24 25 ar 40 24 26 1 41 26 27 1 42 27 42 1 43 27 43 1 44 27 44 1 45 28 29 1 46 29 45 1 47 29 46 1 48 29 47 1 @MOLECULE FDBD02828 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6750 1.4383 2.0365 C.3 1 UNK1 -0.0306 2 C1 1.4794 -0.0658 1.8357 C.3 1 UNK1 0.0898 3 O 2.3347 -0.7924 2.7571 O.3 1 UNK1 -0.4639 4 C2 2.2822 -2.1379 2.7087 C.ar 1 UNK1 0.3010 5 N 1.3888 -2.8163 3.4848 N.ar 1 UNK1 -0.2787 6 H 0.7861 -2.3378 4.0753 H 1 UNK1 0.1733 7 C3 1.3558 -4.1967 3.4160 C.ar 1 UNK1 0.2299 8 N1 0.5070 -4.8796 4.1500 N.2 1 UNK1 -0.2534 9 C4 -0.4130 -4.1788 5.0492 C.3 1 UNK1 0.0320 10 N2 2.2038 -4.8306 2.5875 N.ar 1 UNK1 -0.1786 11 C5 3.0554 -4.1377 1.8510 C.ar 1 UNK1 0.2302 12 N3 3.9195 -4.8042 1.0045 N.am 1 UNK1 -0.2369 13 C6 3.8900 -6.1498 0.9344 C.2 1 UNK1 0.3253 14 O1 3.1028 -6.7768 1.6162 O.2 1 UNK1 -0.2508 15 N4 4.7333 -6.8002 0.1084 N.am 1 UNK1 -0.1690 16 S 4.7939 -8.4551 0.1224 S.O2 1 UNK1 0.0764 17 O2 5.7498 -8.8299 -0.8600 O.2 1 UNK1 -0.1498 18 O3 4.8889 -8.8416 1.4865 O.2 1 UNK1 -0.1498 19 C7 3.2342 -9.0390 -0.4528 C.ar 1 UNK1 0.1225 20 C8 2.4385 -9.8099 0.3694 C.ar 1 UNK1 -0.0343 21 C9 1.2134 -10.2688 -0.0804 C.ar 1 UNK1 -0.0599 22 C10 0.7775 -9.9590 -1.3568 C.ar 1 UNK1 -0.0609 23 C11 1.5628 -9.1892 -2.1893 C.ar 1 UNK1 -0.0459 24 C12 2.7981 -8.7179 -1.7396 C.ar 1 UNK1 0.0854 25 C13 3.6446 -7.8928 -2.6255 C.2 1 UNK1 0.3387 26 O4 4.6587 -7.3822 -2.1938 O.2 1 UNK1 -0.2451 27 O5 3.2920 -7.7068 -3.9123 O.3 1 UNK1 -0.4771 28 N5 3.0902 -2.8030 1.9074 N.ar 1 UNK1 -0.1624 29 H1 2.7166 1.6978 1.8469 H 1 UNK1 0.0262 30 H2 1.0330 1.9838 1.3449 H 1 UNK1 0.0262 31 H3 1.4149 1.7050 3.0609 H 1 UNK1 0.0262 32 H4 0.4379 -0.3252 2.0254 H 1 UNK1 0.0695 33 H5 1.7395 -0.3324 0.8113 H 1 UNK1 0.0695 34 H6 0.1586 -3.6015 5.7760 H 1 UNK1 0.0473 35 H7 -1.0467 -3.5076 4.4696 H 1 UNK1 0.0473 36 H8 -1.0353 -4.9057 5.5711 H 1 UNK1 0.0473 37 H9 4.5477 -4.3039 0.4605 H 1 UNK1 0.1593 38 H10 5.3047 -6.2990 -0.4942 H 1 UNK1 0.1781 39 H11 2.7730 -10.0560 1.3664 H 1 UNK1 0.0637 40 H12 0.5945 -10.8719 0.5673 H 1 UNK1 0.0618 41 H13 -0.1797 -10.3210 -1.7020 H 1 UNK1 0.0618 42 H14 1.2215 -8.9481 -3.1851 H 1 UNK1 0.0626 43 H15 3.8775 -7.1593 -4.4532 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 4 28 ar 10 4 5 ar 11 5 6 1 12 5 7 ar 13 7 8 2 14 7 10 ar 15 8 9 1 16 9 34 1 17 9 35 1 18 9 36 1 19 10 11 ar 20 11 12 1 21 11 28 ar 22 12 13 am 23 12 37 1 24 13 14 2 25 13 15 am 26 15 16 1 27 15 38 1 28 16 17 2 29 16 18 2 30 16 19 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 39 1 35 21 22 ar 36 21 40 1 37 22 23 ar 38 22 41 1 39 23 24 ar 40 23 42 1 41 24 25 1 42 25 26 2 43 25 27 1 44 27 43 1 @MOLECULE FDBD02829 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5900 -0.7859 -0.7745 C.3 1 UNK1 -0.0062 2 C1 -2.4961 -1.8141 -0.6433 C.ar 1 UNK1 0.1117 3 N -1.5969 -1.9746 -1.6380 N.ar 1 UNK1 -0.3144 4 H -1.6498 -1.4309 -2.4395 H 1 UNK1 0.1697 5 C2 -0.6073 -2.9151 -1.5016 C.ar 1 UNK1 0.2268 6 N1 0.2932 -3.0921 -2.4701 N.am 1 UNK1 -0.1262 7 C3 0.1883 -2.4084 -3.6126 C.2 1 UNK1 0.3454 8 O 0.1320 -1.1911 -3.5914 O.2 1 UNK1 -0.2489 9 N2 0.1447 -3.0646 -4.7891 N.am 1 UNK1 -0.1676 10 S -0.1100 -2.2275 -6.1951 S.O2 1 UNK1 0.0764 11 O1 -0.0533 -3.1821 -7.2462 O.2 1 UNK1 -0.1498 12 O2 -1.2349 -1.3902 -5.9655 O.2 1 UNK1 -0.1498 13 C4 1.2702 -1.1558 -6.4213 C.ar 1 UNK1 0.1235 14 C5 1.0895 0.2116 -6.4289 C.ar 1 UNK1 -0.0211 15 C6 2.1727 1.0549 -6.6066 C.ar 1 UNK1 0.0153 16 C7 3.4436 0.5327 -6.7781 C.ar 1 UNK1 -0.0477 17 C8 3.6379 -0.8324 -6.7726 C.ar 1 UNK1 -0.0449 18 C9 2.5500 -1.6887 -6.5876 C.ar 1 UNK1 0.0854 19 C10 2.7508 -3.1519 -6.5805 C.2 1 UNK1 0.3387 20 O3 1.8280 -3.8902 -6.2994 O.2 1 UNK1 -0.2451 21 O4 3.9572 -3.6677 -6.8858 O.3 1 UNK1 -0.4771 22 I 1.8879 3.1305 -6.6166 I 1 UNK1 -0.0438 23 N3 -0.5551 -3.6512 -0.3881 N.ar 1 UNK1 -0.1610 24 C11 -1.4518 -3.4691 0.5682 C.ar 1 UNK1 0.3222 25 N4 -2.4137 -2.5492 0.4381 N.ar 1 UNK1 -0.1821 26 O5 -1.3919 -4.2179 1.6902 O.3 1 UNK1 -0.4656 27 C12 -0.6089 -3.7062 2.7705 C.3 1 UNK1 0.0819 28 H1 -3.2433 0.1666 -0.3738 H 1 UNK1 0.0307 29 H2 -3.8503 -0.6645 -1.8260 H 1 UNK1 0.0307 30 H3 -4.4676 -1.1161 -0.2187 H 1 UNK1 0.0307 31 H4 0.2624 -4.0271 -4.8122 H 1 UNK1 0.1782 32 H5 0.1007 0.6252 -6.2963 H 1 UNK1 0.0648 33 H6 4.2845 1.1961 -6.9170 H 1 UNK1 0.0628 34 H7 4.6296 -1.2385 -6.9065 H 1 UNK1 0.0627 35 H8 4.0401 -4.6310 -6.8678 H 1 UNK1 0.2954 36 H9 0.4240 -3.5838 2.4446 H 1 UNK1 0.0661 37 H10 -1.0080 -2.7413 3.0833 H 1 UNK1 0.0661 38 H11 -0.6456 -4.4032 3.6078 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 25 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 23 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 31 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 32 1 23 15 16 ar 24 15 22 1 25 16 17 ar 26 16 33 1 27 17 18 ar 28 17 34 1 29 18 19 1 30 19 20 2 31 19 21 1 32 21 35 1 33 23 24 ar 34 24 25 ar 35 24 26 1 36 26 27 1 37 27 36 1 38 27 37 1 39 27 38 1 @MOLECULE FDBD02830 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.9116 -0.1702 -1.1278 C.3 1 UNK1 -0.0062 2 C1 -2.7670 -1.0918 -0.7934 C.ar 1 UNK1 0.1117 3 N -1.8138 -1.3472 -1.7152 N.ar 1 UNK1 -0.3144 4 H -1.8602 -0.9404 -2.5946 H 1 UNK1 0.1697 5 C2 -0.7786 -2.1883 -1.3936 C.ar 1 UNK1 0.2268 6 N1 0.1756 -2.4559 -2.2870 N.am 1 UNK1 -0.1262 7 C3 0.0830 -1.9718 -3.5283 C.2 1 UNK1 0.3454 8 O -0.0539 -0.7739 -3.7066 O.2 1 UNK1 -0.2489 9 N2 0.1408 -2.8079 -4.5838 N.am 1 UNK1 -0.1676 10 S -0.0975 -2.2254 -6.1156 S.O2 1 UNK1 0.0766 11 O1 0.7740 -1.1126 -6.2618 O.2 1 UNK1 -0.1498 12 O2 -0.0718 -3.3517 -6.9817 O.2 1 UNK1 -0.1498 13 C4 -1.7376 -1.5849 -6.1808 C.ar 1 UNK1 0.1217 14 C5 -1.9447 -0.2358 -6.4003 C.ar 1 UNK1 -0.0341 15 C6 -3.2313 0.2667 -6.4514 C.ar 1 UNK1 -0.0598 16 C7 -4.3115 -0.5797 -6.2831 C.ar 1 UNK1 -0.0607 17 C8 -4.1051 -1.9285 -6.0637 C.ar 1 UNK1 -0.0467 18 C9 -2.8179 -2.4326 -6.0181 C.ar 1 UNK1 0.0400 19 I -2.5046 -4.4772 -5.6861 I 1 UNK1 -0.0418 20 N3 -0.7365 -2.7359 -0.1760 N.ar 1 UNK1 -0.1610 21 C10 -1.6867 -2.4651 0.7047 C.ar 1 UNK1 0.3222 22 N4 -2.6933 -1.6415 0.3937 N.ar 1 UNK1 -0.1821 23 O3 -1.6366 -3.0234 1.9331 O.3 1 UNK1 -0.4656 24 C11 -0.9369 -2.2989 2.9468 C.3 1 UNK1 0.0819 25 H1 -3.6404 0.8538 -0.8711 H 1 UNK1 0.0307 26 H2 -4.1283 -0.2322 -2.1942 H 1 UNK1 0.0307 27 H3 -4.7938 -0.4657 -0.5599 H 1 UNK1 0.0307 28 H4 0.3220 -3.7508 -4.4462 H 1 UNK1 0.1782 29 H5 -1.1011 0.4256 -6.5314 H 1 UNK1 0.0637 30 H6 -3.3928 1.3207 -6.6226 H 1 UNK1 0.0618 31 H7 -5.3167 -0.1867 -6.3228 H 1 UNK1 0.0618 32 H8 -4.9490 -2.5895 -5.9316 H 1 UNK1 0.0628 33 H9 -1.4059 -1.3250 3.0867 H 1 UNK1 0.0661 34 H10 -0.9726 -2.8570 3.8824 H 1 UNK1 0.0661 35 H11 0.1014 -2.1622 2.6447 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 22 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 20 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 28 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 29 1 23 15 16 ar 24 15 30 1 25 16 17 ar 26 16 31 1 27 17 18 ar 28 17 32 1 29 18 19 1 30 20 21 ar 31 21 22 ar 32 21 23 1 33 23 24 1 34 24 33 1 35 24 34 1 36 24 35 1 @MOLECULE FDBD02831 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5894 -0.7864 -0.7740 C.3 1 UNK1 -0.0062 2 C1 -2.4955 -1.8146 -0.6430 C.ar 1 UNK1 0.1117 3 N -1.5964 -1.9750 -1.6377 N.ar 1 UNK1 -0.3144 4 H -1.6494 -1.4312 -2.4392 H 1 UNK1 0.1697 5 C2 -0.6068 -2.9155 -1.5015 C.ar 1 UNK1 0.2268 6 N1 0.2936 -3.0924 -2.4701 N.am 1 UNK1 -0.1262 7 C3 0.1886 -2.4086 -3.6126 C.2 1 UNK1 0.3454 8 O 0.1323 -1.1913 -3.5912 O.2 1 UNK1 -0.2489 9 N2 0.1448 -3.0647 -4.7891 N.am 1 UNK1 -0.1676 10 S -0.1100 -2.2275 -6.1950 S.O2 1 UNK1 0.0764 11 O1 -0.0534 -3.1820 -7.2462 O.2 1 UNK1 -0.1498 12 O2 -1.2348 -1.3902 -5.9652 O.2 1 UNK1 -0.1498 13 C4 1.2702 -1.1558 -6.4213 C.ar 1 UNK1 0.1225 14 C5 1.0895 0.2120 -6.4289 C.ar 1 UNK1 -0.0343 15 C6 2.1721 1.0549 -6.6059 C.ar 1 UNK1 -0.0599 16 C7 3.4425 0.5334 -6.7770 C.ar 1 UNK1 -0.0609 17 C8 3.6374 -0.8320 -6.7715 C.ar 1 UNK1 -0.0459 18 C9 2.5499 -1.6885 -6.5875 C.ar 1 UNK1 0.0854 19 C10 2.7509 -3.1520 -6.5804 C.2 1 UNK1 0.3387 20 O3 1.8281 -3.8905 -6.3001 O.2 1 UNK1 -0.2451 21 O4 3.9577 -3.6676 -6.8847 O.3 1 UNK1 -0.4771 22 N3 -0.5545 -3.6516 -0.3881 N.ar 1 UNK1 -0.1610 23 C11 -1.4511 -3.4697 0.5683 C.ar 1 UNK1 0.3222 24 N4 -2.4130 -2.5498 0.4385 N.ar 1 UNK1 -0.1821 25 O5 -1.3911 -4.2185 1.6902 O.3 1 UNK1 -0.4656 26 C12 -0.6080 -3.7069 2.7706 C.3 1 UNK1 0.0819 27 H1 -3.2427 0.1661 -0.3731 H 1 UNK1 0.0307 28 H2 -3.8499 -0.6649 -1.8254 H 1 UNK1 0.0307 29 H3 -4.4670 -1.1166 -0.2181 H 1 UNK1 0.0307 30 H4 0.2626 -4.0272 -4.8123 H 1 UNK1 0.1782 31 H5 0.1007 0.6256 -6.2967 H 1 UNK1 0.0637 32 H6 2.0252 2.1248 -6.6111 H 1 UNK1 0.0618 33 H7 4.2833 1.1970 -6.9154 H 1 UNK1 0.0618 34 H8 4.6293 -1.2377 -6.9050 H 1 UNK1 0.0626 35 H9 4.0408 -4.6309 -6.8667 H 1 UNK1 0.2954 36 H10 0.4249 -3.5846 2.4446 H 1 UNK1 0.0661 37 H11 -1.0070 -2.7420 3.0834 H 1 UNK1 0.0661 38 H12 -0.6446 -4.4040 3.6078 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 24 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 22 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 30 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 31 1 23 15 16 ar 24 15 32 1 25 16 17 ar 26 16 33 1 27 17 18 ar 28 17 34 1 29 18 19 1 30 19 20 2 31 19 21 1 32 21 35 1 33 22 23 ar 34 23 24 ar 35 23 25 1 36 25 26 1 37 26 36 1 38 26 37 1 39 26 38 1 @MOLECULE FDBD02832 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.0310 -0.1272 -1.2472 C.3 1 UNK1 -0.0062 2 C1 -2.9204 -1.0770 -0.8790 C.ar 1 UNK1 0.1117 3 N -1.9960 -1.4251 -1.7999 N.ar 1 UNK1 -0.3144 4 H -2.0415 -1.0670 -2.7003 H 1 UNK1 0.1697 5 C2 -0.9915 -2.2906 -1.4475 C.ar 1 UNK1 0.2268 6 N1 -0.0662 -2.6492 -2.3393 N.am 1 UNK1 -0.1262 7 C3 -0.1617 -2.2332 -3.6048 C.2 1 UNK1 0.3454 8 O -0.2516 -1.0426 -3.8497 O.2 1 UNK1 -0.2489 9 N2 -0.1587 -3.1298 -4.6110 N.am 1 UNK1 -0.1676 10 S -0.1513 -2.6099 -6.1833 S.O2 1 UNK1 0.0759 11 O1 -0.1200 -3.7780 -6.9920 O.2 1 UNK1 -0.1499 12 O2 -1.1675 -1.6219 -6.2841 O.2 1 UNK1 -0.1499 13 C4 1.3791 -1.7787 -6.4505 C.ar 1 UNK1 0.1118 14 C5 1.3901 -0.4271 -6.7415 C.ar 1 UNK1 -0.0348 15 C6 2.5906 0.2250 -6.9511 C.ar 1 UNK1 -0.0599 16 C7 3.7805 -0.4742 -6.8694 C.ar 1 UNK1 -0.0614 17 C8 3.7696 -1.8251 -6.5776 C.ar 1 UNK1 -0.0567 18 C9 2.5690 -2.4765 -6.3637 C.ar 1 UNK1 -0.0205 19 C10 2.5571 -3.9495 -6.0456 C.3 1 UNK1 -0.0177 20 C11 2.4760 -4.7515 -7.3460 C.3 1 UNK1 0.0468 21 C12 2.3288 -6.2390 -7.0195 C.3 1 UNK1 0.3905 22 F 1.2239 -6.4254 -6.1818 F 1 UNK1 -0.1707 23 F1 2.1430 -6.9602 -8.2038 F 1 UNK1 -0.1707 24 F2 3.4847 -6.6915 -6.3744 F 1 UNK1 -0.1707 25 N3 -0.9500 -2.7698 -0.2013 N.ar 1 UNK1 -0.1610 26 C13 -1.8714 -2.4089 0.6776 C.ar 1 UNK1 0.3222 27 N4 -2.8479 -1.5614 0.3362 N.ar 1 UNK1 -0.1821 28 O3 -1.8221 -2.8985 1.9350 O.3 1 UNK1 -0.4656 29 C14 -1.0739 -2.1488 2.8942 C.3 1 UNK1 0.0819 30 H1 -3.7467 0.8884 -0.9718 H 1 UNK1 0.0307 31 H2 -4.2096 -0.1759 -2.3213 H 1 UNK1 0.0307 32 H3 -4.9399 -0.4071 -0.7146 H 1 UNK1 0.0307 33 H4 -0.1610 -4.0796 -4.4143 H 1 UNK1 0.1782 34 H5 0.4606 0.1191 -6.8053 H 1 UNK1 0.0637 35 H6 2.5991 1.2806 -7.1791 H 1 UNK1 0.0618 36 H7 4.7185 0.0352 -7.0339 H 1 UNK1 0.0618 37 H8 4.6991 -2.3714 -6.5141 H 1 UNK1 0.0621 38 H9 3.4704 -4.2134 -5.5123 H 1 UNK1 0.0316 39 H10 1.6931 -4.1796 -5.4222 H 1 UNK1 0.0316 40 H11 1.6139 -4.4194 -7.9245 H 1 UNK1 0.0355 41 H12 3.3852 -4.5952 -7.9266 H 1 UNK1 0.0355 42 H13 -1.4987 -1.1491 2.9856 H 1 UNK1 0.0661 43 H14 -1.1157 -2.6511 3.8607 H 1 UNK1 0.0661 44 H15 -0.0365 -2.0743 2.5681 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 27 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 25 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 33 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 34 1 23 15 16 ar 24 15 35 1 25 16 17 ar 26 16 36 1 27 17 18 ar 28 17 37 1 29 18 19 1 30 19 20 1 31 19 38 1 32 19 39 1 33 20 21 1 34 20 40 1 35 20 41 1 36 21 22 1 37 21 23 1 38 21 24 1 39 25 26 ar 40 26 27 ar 41 26 28 1 42 28 29 1 43 29 42 1 44 29 43 1 45 29 44 1 @MOLECULE FDBD02833 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5629 -0.7685 -0.7039 C.3 1 UNK1 -0.0062 2 C1 -2.4584 -1.7853 -0.5724 C.ar 1 UNK1 0.1117 3 N -1.5626 -1.9429 -1.5706 N.ar 1 UNK1 -0.3144 4 H -1.6248 -1.4044 -2.3750 H 1 UNK1 0.1697 5 C2 -0.5633 -2.8730 -1.4338 C.ar 1 UNK1 0.2268 6 N1 0.3340 -3.0469 -2.4058 N.am 1 UNK1 -0.1262 7 C3 0.2126 -2.3764 -3.5545 C.2 1 UNK1 0.3454 8 O 0.1373 -1.1600 -3.5450 O.2 1 UNK1 -0.2489 9 N2 0.1734 -3.0449 -4.7241 N.am 1 UNK1 -0.1676 10 S -0.1011 -2.2260 -6.1371 S.O2 1 UNK1 0.0769 11 O1 -0.0566 -3.1936 -7.1768 O.2 1 UNK1 -0.1498 12 O2 -1.2243 -1.3876 -5.9032 O.2 1 UNK1 -0.1498 13 C4 1.2742 -1.1551 -6.3949 C.ar 1 UNK1 0.1296 14 C5 1.1716 0.2151 -6.4141 C.ar 1 UNK1 -0.0272 15 C6 2.3213 0.8679 -6.6233 C.ar 1 UNK1 -0.0216 16 S1 3.6183 -0.2247 -6.8107 S.2 1 UNK1 -0.0883 17 C7 2.5509 -1.6045 -6.5901 C.ar 1 UNK1 0.1226 18 C8 2.9618 -3.0093 -6.6186 C.2 1 UNK1 0.3454 19 O3 2.1581 -3.8835 -6.3553 O.2 1 UNK1 -0.2445 20 O4 4.2317 -3.3343 -6.9370 O.3 1 UNK1 -0.4767 21 N3 -0.4985 -3.6021 -0.3164 N.ar 1 UNK1 -0.1610 22 C9 -1.3921 -3.4232 0.6433 C.ar 1 UNK1 0.3222 23 N4 -2.3635 -2.5133 0.5129 N.ar 1 UNK1 -0.1821 24 O5 -1.3194 -4.1648 1.7693 O.3 1 UNK1 -0.4656 25 C10 -0.5361 -3.6393 2.8428 C.3 1 UNK1 0.0819 26 H1 -3.2234 0.1896 -0.3104 H 1 UNK1 0.0307 27 H2 -3.8296 -0.6557 -1.7548 H 1 UNK1 0.0307 28 H3 -4.4344 -1.1039 -0.1418 H 1 UNK1 0.0307 29 H4 0.3060 -4.0057 -4.7383 H 1 UNK1 0.1782 30 H5 0.2319 0.7278 -6.2713 H 1 UNK1 0.0643 31 H6 2.4154 1.9428 -6.6680 H 1 UNK1 0.0694 32 H7 4.4560 -4.2749 -6.9426 H 1 UNK1 0.2954 33 H8 0.4940 -3.5089 2.5110 H 1 UNK1 0.0661 34 H9 -0.9428 -2.6765 3.1520 H 1 UNK1 0.0661 35 H10 -0.5618 -4.3317 3.6842 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 23 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 21 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 29 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 17 ar 20 13 14 ar 21 14 15 ar 22 14 30 1 23 15 16 ar 24 15 31 1 25 16 17 ar 26 17 18 1 27 18 19 2 28 18 20 1 29 20 32 1 30 21 22 ar 31 22 23 ar 32 22 24 1 33 24 25 1 34 25 33 1 35 25 34 1 36 25 35 1 @MOLECULE FDBD02834 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0041 -3.0590 -2.5077 C.3 1 UNK1 -0.0062 2 C1 3.7035 -3.7092 -2.1118 C.ar 1 UNK1 0.1117 3 N 2.6088 -3.5579 -2.8879 N.ar 1 UNK1 -0.3144 4 H 2.6533 -3.0318 -3.7016 H 1 UNK1 0.1697 5 C2 1.4331 -4.1573 -2.5127 C.ar 1 UNK1 0.2268 6 N1 0.3379 -4.0229 -3.2630 N.am 1 UNK1 -0.1262 7 C3 0.3600 -3.2360 -4.3419 C.2 1 UNK1 0.3454 8 O 1.1961 -3.4158 -5.2102 O.2 1 UNK1 -0.2489 9 N2 -0.5424 -2.2432 -4.4704 N.am 1 UNK1 -0.1675 10 S -0.5954 -1.3476 -5.8624 S.O2 1 UNK1 0.0791 11 O1 -0.6464 -2.2772 -6.9359 O.2 1 UNK1 -0.1497 12 O2 -1.5796 -0.3436 -5.6562 O.2 1 UNK1 -0.1497 13 C4 0.9483 -0.5098 -6.0026 C.ar 1 UNK1 0.1500 14 C5 1.7969 -0.7955 -7.0548 C.ar 1 UNK1 -0.0315 15 C6 3.0085 -0.1388 -7.1651 C.ar 1 UNK1 -0.0597 16 C7 3.3739 0.8056 -6.2234 C.ar 1 UNK1 -0.0582 17 C8 2.5289 1.0952 -5.1699 C.ar 1 UNK1 -0.0180 18 C9 1.3100 0.4413 -5.0599 C.ar 1 UNK1 0.1471 19 O3 0.4766 0.7247 -4.0245 O.3 1 UNK1 -0.4888 20 C10 0.8677 1.7833 -3.1479 C.3 1 UNK1 0.1030 21 C11 -0.1262 1.8790 -1.9886 C.3 1 UNK1 0.0567 22 Cl -0.0276 0.3828 -0.9874 Cl 1 UNK1 -0.1219 23 N3 1.3971 -4.8772 -1.3881 N.ar 1 UNK1 -0.1610 24 C12 2.4879 -5.0060 -0.6496 C.ar 1 UNK1 0.3222 25 N4 3.6355 -4.4262 -1.0173 N.ar 1 UNK1 -0.1821 26 O4 2.4425 -5.7351 0.4859 O.3 1 UNK1 -0.4656 27 C13 2.7422 -7.1280 0.3749 C.3 1 UNK1 0.0819 28 H1 5.6132 -3.7728 -3.0623 H 1 UNK1 0.0307 29 H2 4.8003 -2.1909 -3.1346 H 1 UNK1 0.0307 30 H3 5.5396 -2.7429 -1.6124 H 1 UNK1 0.0307 31 H4 -1.1608 -2.0533 -3.7477 H 1 UNK1 0.1782 32 H5 1.5138 -1.5327 -7.7915 H 1 UNK1 0.0638 33 H6 3.6708 -0.3640 -7.9879 H 1 UNK1 0.0618 34 H7 4.3211 1.3170 -6.3116 H 1 UNK1 0.0619 35 H8 2.8148 1.8328 -4.4347 H 1 UNK1 0.0655 36 H9 1.8646 1.5810 -2.7561 H 1 UNK1 0.0708 37 H10 0.8773 2.7249 -3.6970 H 1 UNK1 0.0708 38 H11 0.1164 2.7450 -1.3727 H 1 UNK1 0.0463 39 H12 -1.1363 1.9858 -2.3840 H 1 UNK1 0.0463 40 H13 2.0319 -7.5994 -0.3044 H 1 UNK1 0.0661 41 H14 3.7532 -7.2523 -0.0128 H 1 UNK1 0.0661 42 H15 2.6698 -7.5946 1.3574 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 25 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 5 6 2 10 5 23 ar 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 31 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 32 1 23 15 16 ar 24 15 33 1 25 16 17 ar 26 16 34 1 27 17 18 ar 28 17 35 1 29 18 19 1 30 19 20 1 31 20 21 1 32 20 36 1 33 20 37 1 34 21 22 1 35 21 38 1 36 21 39 1 37 23 24 ar 38 24 25 ar 39 24 26 1 40 26 27 1 41 27 40 1 42 27 41 1 43 27 42 1 @MOLECULE FDBD02835 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0544 0.9706 -0.6137 C.3 1 UNK1 -0.0043 2 C1 1.8205 -0.5176 -0.5715 C.ar 1 UNK1 0.1349 3 N 1.4575 -1.1593 -1.6684 N.ar 1 UNK1 -0.1991 4 C2 1.2509 -2.4725 -1.6342 C.ar 1 UNK1 0.2312 5 N1 1.4097 -3.1385 -0.4961 N.ar 1 UNK1 -0.1607 6 C3 1.7741 -2.4908 0.6029 C.ar 1 UNK1 0.3223 7 N2 1.9841 -1.1789 0.5610 N.ar 1 UNK1 -0.1802 8 O 1.9370 -3.1658 1.7642 O.3 1 UNK1 -0.4656 9 C4 2.3304 -2.4043 2.9076 C.3 1 UNK1 0.0819 10 N3 0.8700 -3.1449 -2.7840 N.am 1 UNK1 -0.2259 11 C5 0.6946 -2.4093 -4.0387 C.3 1 UNK1 0.0126 12 C6 0.6608 -4.4759 -2.7483 C.2 1 UNK1 0.3277 13 O1 0.8063 -5.0863 -1.7071 O.2 1 UNK1 -0.2506 14 N4 0.2902 -5.1300 -3.8669 N.am 1 UNK1 -0.1688 15 S 0.1538 -6.7804 -3.8542 S.O2 1 UNK1 0.0764 16 O2 -0.2510 -7.1596 -5.1625 O.2 1 UNK1 -0.1498 17 O3 1.3308 -7.2755 -3.2306 O.2 1 UNK1 -0.1498 18 C7 -1.1849 -7.1848 -2.7823 C.ar 1 UNK1 0.1225 19 C8 -0.9625 -7.9518 -1.6573 C.ar 1 UNK1 -0.0343 20 C9 -2.0124 -8.2699 -0.8144 C.ar 1 UNK1 -0.0599 21 C10 -3.2919 -7.8222 -1.0931 C.ar 1 UNK1 -0.0609 22 C11 -3.5284 -7.0546 -2.2144 C.ar 1 UNK1 -0.0459 23 C12 -2.4722 -6.7250 -3.0664 C.ar 1 UNK1 0.0854 24 C13 -2.7179 -5.9032 -4.2692 C.2 1 UNK1 0.3387 25 O4 -1.7837 -5.5224 -4.9458 O.2 1 UNK1 -0.2451 26 O5 -3.9779 -5.5762 -4.6156 O.3 1 UNK1 -0.4771 27 H 3.0976 1.1675 -0.8609 H 1 UNK1 0.0308 28 H1 1.4108 1.4182 -1.3710 H 1 UNK1 0.0308 29 H2 1.8240 1.4023 0.3603 H 1 UNK1 0.0308 30 H3 3.2887 -1.9233 2.7115 H 1 UNK1 0.0661 31 H4 1.5776 -1.6436 3.1141 H 1 UNK1 0.0661 32 H5 2.4251 -3.0651 3.7692 H 1 UNK1 0.0661 33 H6 1.6390 -2.3883 -4.5826 H 1 UNK1 0.0434 34 H7 -0.0638 -2.9029 -4.6463 H 1 UNK1 0.0434 35 H8 0.3782 -1.3892 -3.8206 H 1 UNK1 0.0434 36 H9 0.1035 -4.6342 -4.6793 H 1 UNK1 0.1781 37 H10 0.0335 -8.3050 -1.4343 H 1 UNK1 0.0637 38 H11 -1.8327 -8.8706 0.0649 H 1 UNK1 0.0618 39 H12 -4.1071 -8.0747 -0.4313 H 1 UNK1 0.0618 40 H13 -4.5273 -6.7059 -2.4307 H 1 UNK1 0.0626 41 H14 -4.0888 -5.0369 -5.4105 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 10 1 10 5 6 ar 11 6 7 ar 12 6 8 1 13 8 9 1 14 9 30 1 15 9 31 1 16 9 32 1 17 10 11 1 18 10 12 am 19 11 33 1 20 11 34 1 21 11 35 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 36 1 26 15 16 2 27 15 17 2 28 15 18 1 29 18 23 ar 30 18 19 ar 31 19 20 ar 32 19 37 1 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 23 ar 38 22 40 1 39 23 24 1 40 24 25 2 41 24 26 1 42 26 41 1 @MOLECULE FDBD02836 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.2123 1.5831 0.3703 C.3 1 UNK1 -0.0378 2 C1 -0.6440 0.2107 0.1164 C.ar 1 UNK1 -0.0230 3 C2 -0.7496 -0.3585 -1.1406 C.ar 1 UNK1 -0.0569 4 C3 -0.2307 -1.6180 -1.3824 C.ar 1 UNK1 -0.0606 5 C4 0.3957 -2.3154 -0.3702 C.ar 1 UNK1 -0.0458 6 C5 0.5056 -1.7472 0.9003 C.ar 1 UNK1 0.0856 7 C6 -0.0150 -0.4730 1.1358 C.ar 1 UNK1 0.1254 8 S 0.1183 0.2536 2.7355 S.O2 1 UNK1 0.0766 9 O -0.4872 1.5360 2.6455 O.2 1 UNK1 -0.1498 10 O1 -0.2981 -0.7391 3.6630 O.2 1 UNK1 -0.1498 11 N 1.7281 0.5157 3.0222 N.am 1 UNK1 -0.1690 12 C7 2.4244 1.3587 2.2343 C.2 1 UNK1 0.3253 13 O2 1.8531 1.9943 1.3698 O.2 1 UNK1 -0.2508 14 N1 3.7542 1.4971 2.4048 N.am 1 UNK1 -0.2369 15 C8 4.4700 2.3637 1.5947 C.ar 1 UNK1 0.2301 16 N2 5.7815 2.4960 1.7592 N.ar 1 UNK1 -0.1805 17 C9 6.4676 3.3277 0.9818 C.ar 1 UNK1 0.2247 18 N3 5.8404 4.0265 0.0401 N.ar 1 UNK1 -0.1610 19 C10 4.5301 3.8934 -0.1232 C.ar 1 UNK1 0.3241 20 N4 3.8455 3.0585 0.6498 N.ar 1 UNK1 -0.1608 21 O3 3.8922 4.6049 -1.0811 O.3 1 UNK1 -0.4532 22 C11 2.4814 4.4123 -1.2011 C.3 1 UNK1 0.1873 23 C12 1.9403 5.2939 -2.3285 C.3 1 UNK1 0.4237 24 F 2.5625 4.9459 -3.5322 F 1 UNK1 -0.1671 25 F1 0.5591 5.1054 -2.4459 F 1 UNK1 -0.1671 26 F2 2.2046 6.6367 -2.0381 F 1 UNK1 -0.1671 27 N5 7.8300 3.4662 1.1521 N.pl3 1 UNK1 -0.3056 28 C13 8.5205 2.6966 2.1899 C.3 1 UNK1 0.0031 29 C14 8.5859 4.3830 0.2950 C.3 1 UNK1 0.0031 30 C15 1.1750 -2.4881 1.9890 C.2 1 UNK1 0.3387 31 O4 1.3825 -1.9446 3.0554 O.2 1 UNK1 -0.2451 32 O5 1.5552 -3.7664 1.7993 O.3 1 UNK1 -0.4771 33 H -0.4108 2.3209 0.3326 H 1 UNK1 0.0278 34 H1 -1.9559 1.8153 -0.3921 H 1 UNK1 0.0278 35 H2 -1.6812 1.6059 1.3540 H 1 UNK1 0.0278 36 H3 -1.2395 0.1829 -1.9364 H 1 UNK1 0.0621 37 H4 -0.3165 -2.0563 -2.3657 H 1 UNK1 0.0618 38 H5 0.7997 -3.2989 -0.5601 H 1 UNK1 0.0626 39 H6 2.1698 0.0624 3.7573 H 1 UNK1 0.1781 40 H7 4.2100 0.9899 3.0946 H 1 UNK1 0.1593 41 H8 2.2754 3.3661 -1.4274 H 1 UNK1 0.0789 42 H9 1.9966 4.6834 -0.2633 H 1 UNK1 0.0789 43 H10 7.7999 2.0749 2.7212 H 1 UNK1 0.0428 44 H11 9.2774 2.0622 1.7287 H 1 UNK1 0.0428 45 H12 8.9980 3.3801 2.8920 H 1 UNK1 0.0428 46 H13 8.6120 5.3712 0.7541 H 1 UNK1 0.0428 47 H14 9.6035 4.0115 0.1741 H 1 UNK1 0.0428 48 H15 8.1045 4.4482 -0.6808 H 1 UNK1 0.0428 49 H16 1.9895 -4.2099 2.5407 H 1 UNK1 0.2954 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 37 1 11 5 6 ar 12 5 38 1 13 6 7 ar 14 6 30 1 15 7 8 1 16 8 9 2 17 8 10 2 18 8 11 1 19 11 12 am 20 11 39 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 40 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 27 1 30 18 19 ar 31 19 20 ar 32 19 21 1 33 21 22 1 34 22 23 1 35 22 41 1 36 22 42 1 37 23 24 1 38 23 25 1 39 23 26 1 40 27 28 1 41 27 29 1 42 28 43 1 43 28 44 1 44 28 45 1 45 29 46 1 46 29 47 1 47 29 48 1 48 30 31 2 49 30 32 1 50 32 49 1 @MOLECULE FDBD02837 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0570 0.8645 0.7196 C.3 1 UNK1 0.0819 2 O 0.0283 -0.5798 0.5728 O.3 1 UNK1 -0.4669 3 C1 -1.1842 -1.1618 0.4831 C.ar 1 UNK1 0.2997 4 N -1.8326 -1.5711 1.6098 N.ar 1 UNK1 -0.2906 5 H -1.4248 -1.4451 2.4808 H 1 UNK1 0.1717 6 C2 -3.0537 -2.1561 1.5051 C.ar 1 UNK1 0.2188 7 C3 -3.7807 -2.6124 2.7438 C.3 1 UNK1 0.4506 8 F -4.5808 -1.5707 3.2253 F 1 UNK1 -0.1632 9 F1 -4.5859 -3.7134 2.4331 F 1 UNK1 -0.1632 10 F2 -2.8503 -2.9766 3.7230 F 1 UNK1 -0.1632 11 N1 -3.5981 -2.3226 0.3274 N.ar 1 UNK1 -0.1905 12 C4 -2.9546 -1.9171 -0.7823 C.ar 1 UNK1 0.2495 13 N2 -3.5224 -2.0927 -1.9816 N.am 1 UNK1 -0.1247 14 C5 -4.7228 -2.6682 -2.0737 C.2 1 UNK1 0.3454 15 O1 -5.3022 -3.0340 -1.0656 O.2 1 UNK1 -0.2489 16 N3 -5.2945 -2.8449 -3.2813 N.am 1 UNK1 -0.1676 17 S -6.7251 -3.6694 -3.4074 S.O2 1 UNK1 0.0762 18 O2 -7.1070 -3.6036 -4.7745 O.2 1 UNK1 -0.1499 19 O3 -6.5456 -4.8937 -2.7086 O.2 1 UNK1 -0.1499 20 C6 -7.9344 -2.7561 -2.5085 C.ar 1 UNK1 0.1202 21 C7 -8.5084 -3.2992 -1.3740 C.ar 1 UNK1 -0.0345 22 C8 -9.4571 -2.5828 -0.6689 C.ar 1 UNK1 -0.0599 23 C9 -9.8316 -1.3230 -1.0978 C.ar 1 UNK1 -0.0611 24 C10 -9.2571 -0.7797 -2.2314 C.ar 1 UNK1 -0.0482 25 C11 -8.3051 -1.4945 -2.9343 C.ar 1 UNK1 0.0813 26 C12 -7.6787 -0.9022 -4.1703 C.3 1 UNK1 0.4192 27 F3 -8.1161 0.4172 -4.3282 F 1 UNK1 -0.1658 28 F4 -6.2858 -0.9194 -4.0412 F 1 UNK1 -0.1658 29 F5 -8.0527 -1.6545 -5.2890 F 1 UNK1 -0.1658 30 N4 -1.7514 -1.3333 -0.6945 N.ar 1 UNK1 -0.1610 31 H1 1.0913 1.2031 0.7802 H 1 UNK1 0.0661 32 H2 -0.4269 1.3268 -0.1407 H 1 UNK1 0.0661 33 H3 -0.4719 1.1477 1.6297 H 1 UNK1 0.0661 34 H4 -4.8680 -2.4892 -4.0765 H 1 UNK1 0.1782 35 H5 -8.2158 -4.2833 -1.0390 H 1 UNK1 0.0637 36 H6 -9.9060 -3.0073 0.2169 H 1 UNK1 0.0618 37 H7 -10.5734 -0.7635 -0.5472 H 1 UNK1 0.0618 38 H8 -9.5500 0.2043 -2.5666 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 3 30 ar 7 3 4 ar 8 4 5 1 9 4 6 ar 10 6 7 1 11 6 11 ar 12 7 8 1 13 7 9 1 14 7 10 1 15 11 12 ar 16 12 13 2 17 12 30 ar 18 13 14 1 19 14 15 2 20 14 16 am 21 16 17 1 22 16 34 1 23 17 18 2 24 17 19 2 25 17 20 1 26 20 25 ar 27 20 21 ar 28 21 22 ar 29 21 35 1 30 22 23 ar 31 22 36 1 32 23 24 ar 33 23 37 1 34 24 25 ar 35 24 38 1 36 25 26 1 37 26 27 1 38 26 28 1 39 26 29 1 @MOLECULE FDBD02838 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0544 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0334 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 0.0732 5 S 1.5880 -2.6123 -2.7577 S.O2 1 UNK1 0.0221 6 O 0.8185 -2.3203 -3.9160 O.2 1 UNK1 -0.1673 7 O1 2.9725 -2.2977 -2.6994 O.2 1 UNK1 -0.1673 8 C4 1.5360 -4.3691 -2.6330 C.ar 1 UNK1 0.2388 9 N 0.6057 -5.1407 -3.0982 N.ar 1 UNK1 -0.1207 10 N1 0.7509 -6.3800 -2.9060 N.ar 1 UNK1 -0.1238 11 C5 1.8107 -6.7706 -2.2645 C.ar 1 UNK1 0.1928 12 N2 2.1356 -8.0887 -1.9625 N.am 1 UNK1 -0.2360 13 C6 3.3684 -8.3899 -1.2304 C.3 1 UNK1 0.0117 14 C7 1.3165 -9.0889 -2.3433 C.2 1 UNK1 0.3075 15 O2 0.2935 -8.8389 -2.9508 O.2 1 UNK1 -0.2522 16 N3 1.6314 -10.3663 -2.0506 N.am 1 UNK1 -0.3020 17 C8 0.7410 -11.4535 -2.4645 C.3 1 UNK1 0.0015 18 S1 2.7455 -5.3935 -1.8589 S.2 1 UNK1 -0.0119 19 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 20 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 21 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 22 H3 0.5293 -0.3651 0.8851 H 1 UNK1 0.0263 23 H4 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0263 24 H5 0.1910 -0.1364 -2.1398 H 1 UNK1 0.0281 25 H6 1.7408 -0.1202 -1.2645 H 1 UNK1 0.0281 26 H7 1.2661 -2.3884 -0.3821 H 1 UNK1 0.0505 27 H8 -0.2836 -2.4046 -1.2575 H 1 UNK1 0.0505 28 H9 3.1651 -8.3863 -0.1596 H 1 UNK1 0.0434 29 H10 3.7364 -9.3721 -1.5271 H 1 UNK1 0.0434 30 H11 4.1208 -7.6354 -1.4599 H 1 UNK1 0.0434 31 H12 2.4476 -10.5657 -1.5659 H 1 UNK1 0.1499 32 H13 1.1581 -12.4075 -2.1418 H 1 UNK1 0.0426 33 H14 -0.2395 -11.3132 -2.0097 H 1 UNK1 0.0426 34 H15 0.6421 -11.4488 -3.5500 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 2 15 5 7 2 16 5 8 1 17 8 18 ar 18 8 9 ar 19 9 10 ar 20 10 11 ar 21 11 12 1 22 11 18 ar 23 12 13 1 24 12 14 am 25 13 28 1 26 13 29 1 27 13 30 1 28 14 15 2 29 14 16 am 30 16 17 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 @MOLECULE FDBD02839 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0453 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0704 3 S 0.8511 -0.5891 -1.4904 S.O2 1 UNK1 0.0218 4 O 0.0816 -0.2970 -2.6488 O.2 1 UNK1 -0.1673 5 O1 2.2357 -0.2745 -1.4322 O.2 1 UNK1 -0.1673 6 C2 0.7991 -2.3459 -1.3658 C.ar 1 UNK1 0.2388 7 N -0.1312 -3.1174 -1.8309 N.ar 1 UNK1 -0.1207 8 N1 0.0140 -4.3567 -1.6388 N.ar 1 UNK1 -0.1238 9 C3 1.0738 -4.7473 -0.9973 C.ar 1 UNK1 0.1928 10 N2 1.3988 -6.0654 -0.6953 N.am 1 UNK1 -0.2360 11 C4 2.6315 -6.3667 0.0368 C.3 1 UNK1 0.0117 12 C5 0.5796 -7.0657 -1.0761 C.2 1 UNK1 0.3075 13 O2 -0.4434 -6.8157 -1.6836 O.2 1 UNK1 -0.2522 14 N3 0.8945 -8.3430 -0.7834 N.am 1 UNK1 -0.3020 15 C6 0.0042 -9.4303 -1.1973 C.3 1 UNK1 0.0015 16 S1 2.0087 -3.3703 -0.5917 S.2 1 UNK1 -0.0119 17 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0245 18 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0245 19 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0245 20 H3 0.5293 -0.3651 0.8851 H 1 UNK1 0.0502 21 H4 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0502 22 H5 2.4282 -6.3631 1.1077 H 1 UNK1 0.0434 23 H6 2.9995 -7.3488 -0.2599 H 1 UNK1 0.0434 24 H7 3.3839 -5.6122 -0.1927 H 1 UNK1 0.0434 25 H8 1.7107 -8.5425 -0.2987 H 1 UNK1 0.1499 26 H9 -0.9764 -9.2900 -0.7425 H 1 UNK1 0.0426 27 H10 -0.0948 -9.4256 -2.2828 H 1 UNK1 0.0426 28 H11 0.4212 -10.3842 -0.8746 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 5 2 10 3 6 1 11 6 16 ar 12 6 7 ar 13 7 8 ar 14 8 9 ar 15 9 10 1 16 9 16 ar 17 10 11 1 18 10 12 am 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 25 1 26 15 26 1 27 15 27 1 28 15 28 1 @MOLECULE FDBD02840 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0541 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0127 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0541 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0541 5 C4 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 0.1090 6 N 1.9342 -0.2378 -1.5672 N.ar 1 UNK1 -0.1441 7 N1 2.3427 -0.7393 -2.6514 N.ar 1 UNK1 -0.1254 8 C5 1.5053 -1.4580 -3.3366 C.ar 1 UNK1 0.1913 9 N2 1.7773 -2.0856 -4.5475 N.am 1 UNK1 -0.2360 10 C6 0.7361 -2.8699 -5.2162 C.3 1 UNK1 0.0117 11 C7 2.9987 -1.9724 -5.1059 C.2 1 UNK1 0.3075 12 O 3.8628 -1.3215 -4.5509 O.2 1 UNK1 -0.2522 13 N3 3.2623 -2.5806 -6.2793 N.am 1 UNK1 -0.3020 14 C8 4.5900 -2.4574 -6.8862 C.3 1 UNK1 0.0015 15 S 0.0127 -1.5110 -2.4975 S.2 1 UNK1 -0.0346 16 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0239 17 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0239 18 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0239 19 H3 0.2319 -0.1594 2.1383 H 1 UNK1 0.0239 20 H4 0.7568 -1.6008 1.2356 H 1 UNK1 0.0239 21 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0239 22 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0239 23 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0239 24 H8 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0239 25 H9 0.1692 -2.2242 -5.8868 H 1 UNK1 0.0434 26 H10 1.1984 -3.6732 -5.7898 H 1 UNK1 0.0434 27 H11 0.0661 -3.2958 -4.4693 H 1 UNK1 0.0434 28 H12 2.5729 -3.0998 -6.7221 H 1 UNK1 0.1499 29 H13 4.6136 -3.0123 -7.8242 H 1 UNK1 0.0426 30 H14 4.8048 -1.4066 -7.0802 H 1 UNK1 0.0426 31 H15 5.3394 -2.8618 -6.2059 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 15 ar 15 5 6 ar 16 6 7 ar 17 7 8 ar 18 8 9 1 19 8 15 ar 20 9 10 1 21 9 11 am 22 10 25 1 23 10 26 1 24 10 27 1 25 11 12 2 26 11 13 am 27 13 14 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD02841 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0015 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3020 3 C1 -1.1558 -0.6938 0.0094 C.2 1 UNK1 0.3075 4 O -2.2169 -0.1002 0.0227 O.2 1 UNK1 -0.2522 5 N1 -1.1375 -2.0414 0.0020 N.am 1 UNK1 -0.2360 6 C2 0.1409 -2.7565 -0.0141 C.3 1 UNK1 0.0117 7 C3 -2.3324 -2.7531 0.0095 C.ar 1 UNK1 0.1915 8 N2 -3.5230 -2.2338 0.0180 N.ar 1 UNK1 -0.1251 9 N3 -4.5072 -3.0244 0.0234 N.ar 1 UNK1 -0.1355 10 C4 -4.2338 -4.2903 0.0199 C.ar 1 UNK1 0.2062 11 C5 -5.2356 -5.4160 0.0243 C.3 1 UNK1 0.4425 12 F -6.5279 -4.8907 -0.0817 F 1 UNK1 -0.1639 13 F1 -4.9872 -6.2654 -1.0593 F 1 UNK1 -0.1639 14 F2 -5.1217 -6.1371 1.2177 F 1 UNK1 -0.1639 15 S -2.4781 -4.4600 0.0018 S.2 1 UNK1 -0.0263 16 H 1.0048 1.8381 0.0023 H 1 UNK1 0.0426 17 H1 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0426 18 H2 -0.5280 1.8123 0.9069 H 1 UNK1 0.0426 19 H3 0.8486 -0.4776 -0.0086 H 1 UNK1 0.1499 20 H4 0.4678 -2.9394 1.0095 H 1 UNK1 0.0434 21 H5 0.0186 -3.7079 -0.5319 H 1 UNK1 0.0434 22 H6 0.8876 -2.1544 -0.5318 H 1 UNK1 0.0434 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 am 6 2 19 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 7 1 11 6 20 1 12 6 21 1 13 6 22 1 14 7 15 ar 15 7 8 ar 16 8 9 ar 17 9 10 ar 18 10 11 1 19 10 15 ar 20 11 12 1 21 11 13 1 22 11 14 1 @MOLECULE FDBD02842 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8994 0.0316 -0.0454 C.2 1 UNK1 -0.0957 2 C1 2.2356 -0.0189 -0.0690 C.2 1 UNK1 -0.0295 3 C2 2.9724 0.0567 -1.3458 C.2 1 UNK1 0.1425 4 O 4.1956 0.0113 -1.3780 O.2 1 UNK1 -0.2963 5 H 0.3968 -0.0223 0.8543 H 1 UNK1 0.0536 6 H1 0.3709 0.1245 -0.9269 H 1 UNK1 0.0536 7 H2 2.7579 -0.1119 0.8162 H 1 UNK1 0.0644 8 H3 2.4462 0.1496 -2.2287 H 1 UNK1 0.1075 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 @MOLECULE FDBD02843 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8506 -0.0978 -0.0223 C.2 1 UNK1 -0.1005 2 C1 2.1663 0.1008 0.1306 C.2 1 UNK1 -0.0661 3 C2 2.8917 1.3389 -0.2817 C.3 1 UNK1 0.0621 4 O 3.4799 1.9148 0.8731 O.3 1 UNK1 -0.3910 5 H 0.4228 -0.9837 0.2894 H 1 UNK1 0.0532 6 H1 0.2646 0.6351 -0.4518 H 1 UNK1 0.0532 7 H2 2.7180 -0.6559 0.5643 H 1 UNK1 0.0589 8 H3 2.2048 2.0313 -0.7216 H 1 UNK1 0.0601 9 H4 3.6472 1.1016 -1.0013 H 1 UNK1 0.0601 10 H5 2.7867 2.1257 1.5180 H 1 UNK1 0.2098 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBD02844 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3468 -1.3523 -1.1841 C.3 1 UNK1 -0.0383 2 C1 1.5474 0.1108 -0.9252 C.3 1 UNK1 -0.0383 3 C2 0.8751 -0.7487 0.1196 C.3 1 UNK1 0.0618 4 C3 1.5737 -1.0609 1.3833 C.3 1 UNK1 0.2616 5 N 2.0811 -0.0898 2.0701 N.4 1 UNK1 -0.3026 6 C4 2.7352 -0.4489 3.2575 C.3 1 UNK1 0.0929 7 C5 2.8701 -1.7069 3.7326 C.3 1 UNK1 0.1572 8 C6 2.2396 -2.7840 2.8874 C.2 1 UNK1 0.3180 9 N1 2.2825 -4.0352 3.2243 N.2 1 UNK1 -0.2394 10 N2 1.6187 -2.3727 1.7421 N.pl3 1 UNK1 -0.1760 11 Cl 3.7131 -2.2060 5.1455 Cl 1 UNK1 -0.0727 12 C7 3.3369 0.6747 4.0467 C.2 1 UNK1 0.0897 13 O 3.4828 0.7521 5.2533 O.co2 1 UNK1 -0.5431 14 O1 3.7162 1.6984 3.2524 O.co2 1 UNK1 -0.5431 15 H 0.6329 -1.6729 -1.9138 H 1 UNK1 0.0274 16 H1 1.9871 -2.1668 -1.4514 H 1 UNK1 0.0274 17 H2 0.9767 0.8330 -1.4707 H 1 UNK1 0.0274 18 H3 2.3902 0.7700 -0.9321 H 1 UNK1 0.0274 19 H4 -0.0550 -0.7173 0.6477 H 1 UNK1 0.0425 20 H5 2.0122 0.8473 1.7764 H 1 UNK1 0.1712 21 H6 1.8606 -4.7144 2.6499 H 1 UNK1 0.1927 22 H7 1.1924 -3.0433 1.1608 H 1 UNK1 0.4563 @BOND 1 4 10 1 2 4 5 1 3 8 10 1 4 7 8 1 5 6 7 1 6 5 6 1 7 1 3 1 8 1 2 1 9 2 3 1 10 3 4 1 11 6 12 1 12 12 14 ar 13 12 13 ar 14 7 11 1 15 8 9 2 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 5 20 1 22 9 21 1 23 10 22 1 @MOLECULE FDBD02845 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0527 -5.6078 -1.4368 C.1 1 UNK1 -0.1158 2 C1 8.9532 -4.5141 -0.9495 C.1 1 UNK1 -0.0648 3 C2 8.8180 -3.1758 -0.3579 C.3 1 UNK1 0.1497 4 O 7.6540 -3.1564 0.4702 O.3 1 UNK1 -0.4779 5 C3 7.1462 -1.9273 0.8009 C.ar 1 UNK1 0.1466 6 C4 7.9190 -0.7592 0.8801 C.ar 1 UNK1 0.0585 7 C5 7.3630 0.4958 1.2156 C.ar 1 UNK1 0.2837 8 C6 5.9797 0.5267 1.5077 C.ar 1 UNK1 0.1177 9 C7 5.2087 -0.6453 1.4567 C.ar 1 UNK1 -0.0150 10 C8 5.7872 -1.8615 1.1094 C.ar 1 UNK1 0.0844 11 Cl 4.7769 -3.2620 1.0593 Cl 1 UNK1 -0.0797 12 Cl1 5.0920 1.9359 1.9919 Cl 1 UNK1 -0.0765 13 N 8.2112 1.6392 1.2381 N.am 1 UNK1 0.1536 14 C9 9.6121 1.7253 1.0373 C.2 1 UNK1 0.6288 15 O1 10.4251 0.8468 0.7913 O.2 1 UNK1 -0.1725 16 N1 9.9039 3.0639 1.1394 N.am 1 UNK1 -0.0893 17 C10 11.1741 3.6830 0.8417 C.3 1 UNK1 0.0949 18 C11 11.1887 5.1513 1.2522 C.3 1 UNK1 -0.0155 19 C12 9.9069 5.8434 0.7863 C.3 1 UNK1 -0.0385 20 C13 8.6776 5.1852 1.4088 C.3 1 UNK1 0.0584 21 C14 8.7290 3.6926 1.2910 C.2 1 UNK1 0.3738 22 N2 7.6993 2.9101 1.3816 N.2 1 UNK1 0.2288 23 H 9.1350 -6.5126 -1.8400 H 1 UNK1 0.1229 24 H1 8.7192 -2.4469 -1.1350 H 1 UNK1 0.0837 25 H2 9.6847 -2.9461 0.2261 H 1 UNK1 0.0837 26 H3 8.9309 -0.8186 0.6862 H 1 UNK1 0.0723 27 H4 4.2018 -0.6040 1.6793 H 1 UNK1 0.0650 28 H5 11.9460 3.1658 1.3722 H 1 UNK1 0.0733 29 H6 11.3357 3.6276 -0.2146 H 1 UNK1 0.0733 30 H7 11.2599 5.2196 2.3176 H 1 UNK1 0.0302 31 H8 12.0297 5.6322 0.7980 H 1 UNK1 0.0302 32 H9 9.8392 5.7756 -0.2794 H 1 UNK1 0.0272 33 H10 9.9396 6.8679 1.0933 H 1 UNK1 0.0272 34 H11 7.8020 5.5426 0.9083 H 1 UNK1 0.0389 35 H12 8.6547 5.4372 2.4484 H 1 UNK1 0.0389 @BOND 1 5 6 ar 2 6 7 ar 3 5 10 ar 4 9 10 ar 5 8 9 ar 6 7 8 ar 7 18 19 1 8 17 18 1 9 19 20 1 10 20 21 1 11 21 22 2 12 16 21 1 13 13 22 1 14 13 14 am 15 14 16 am 16 16 17 1 17 1 2 3 18 2 3 1 19 3 4 1 20 4 5 1 21 7 13 1 22 14 15 2 23 8 12 1 24 10 11 1 25 1 23 1 26 3 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 17 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 @MOLECULE FDBD02846 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7203 0.6935 -1.1442 C.3 1 UNK1 -0.0448 2 C1 2.9551 0.0395 0.0029 C.3 1 UNK1 0.0449 3 C2 1.5217 0.5560 0.1074 C.3 1 UNK1 -0.0448 4 N 2.9705 -1.4523 -0.1192 N.am 1 UNK1 -0.1527 5 C3 2.3941 -2.1328 -1.2275 C.2 1 UNK1 0.2687 6 O 1.7493 -1.5487 -2.0911 O.2 1 UNK1 -0.2683 7 C4 2.5542 -3.6045 -1.3214 C.ar 1 UNK1 0.0608 8 C5 2.1101 -4.2638 -2.4780 C.ar 1 UNK1 -0.0477 9 C6 2.2083 -5.6526 -2.5802 C.ar 1 UNK1 -0.0609 10 C7 2.7353 -6.3896 -1.5225 C.ar 1 UNK1 -0.0599 11 C8 3.1770 -5.7388 -0.3690 C.ar 1 UNK1 -0.0385 12 C9 3.1232 -4.3441 -0.2834 C.ar 1 UNK1 0.0614 13 N1 3.4908 -3.7288 0.9449 N.pl3 1 UNK1 -0.2029 14 S 4.1591 -2.2033 0.7917 S.O2 1 UNK1 0.1291 15 O1 5.3536 -2.3181 -0.0104 O.2 1 UNK1 -0.1346 16 O2 4.1995 -1.6483 2.1234 O.2 1 UNK1 -0.1346 17 H 4.7155 0.3019 -1.1781 H 1 UNK1 0.0248 18 H1 3.7584 1.7516 -0.9900 H 1 UNK1 0.0248 19 H2 3.2235 0.4854 -2.0688 H 1 UNK1 0.0248 20 H3 3.4595 0.3111 0.9066 H 1 UNK1 0.0514 21 H4 0.9851 0.3014 -0.7826 H 1 UNK1 0.0248 22 H5 1.5335 1.6195 0.2249 H 1 UNK1 0.0248 23 H6 1.0423 0.1090 0.9531 H 1 UNK1 0.0248 24 H7 1.7088 -3.7190 -3.2572 H 1 UNK1 0.0626 25 H8 1.8912 -6.1319 -3.4373 H 1 UNK1 0.0618 26 H9 2.7993 -7.4173 -1.5914 H 1 UNK1 0.0618 27 H10 3.5444 -6.2889 0.4231 H 1 UNK1 0.0637 28 H11 3.3620 -4.1666 1.8172 H 1 UNK1 0.1750 @BOND 1 4 14 1 2 4 5 am 3 13 14 1 4 12 13 1 5 11 12 ar 6 7 12 ar 7 10 11 ar 8 9 10 ar 9 8 9 ar 10 7 8 ar 11 5 7 1 12 1 2 1 13 2 4 1 14 5 6 2 15 14 16 2 16 14 15 2 17 2 3 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 13 28 1 @MOLECULE FDBD02847 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3827 -0.3448 0.3261 C.ar 1 UNK1 -0.0617 2 C1 -0.5249 -1.4164 0.5687 C.ar 1 UNK1 -0.0609 3 C2 0.8538 -1.2640 0.3988 C.ar 1 UNK1 -0.0441 4 C3 1.3823 -0.0330 -0.0162 C.ar 1 UNK1 0.0928 5 C4 0.5113 1.0395 -0.2550 C.ar 1 UNK1 -0.0441 6 C5 -0.8662 0.8825 -0.0857 C.ar 1 UNK1 -0.0609 7 C6 2.8426 0.1744 -0.2066 C.2 1 UNK1 0.3778 8 N 3.3595 1.3316 -0.4595 N.2 1 UNK1 -0.1635 9 C7 4.7412 1.3912 -0.6179 C.ar 1 UNK1 0.0922 10 C8 5.3516 2.6194 -0.8794 C.ar 1 UNK1 -0.0350 11 C9 6.7374 2.7022 -1.0422 C.ar 1 UNK1 -0.0597 12 C10 7.5218 1.5530 -0.9446 C.ar 1 UNK1 -0.0607 13 C11 6.9191 0.3233 -0.6829 C.ar 1 UNK1 -0.0401 14 C12 5.5300 0.2560 -0.5208 C.ar 1 UNK1 0.1421 15 C13 4.8571 -1.0168 -0.2395 C.2 1 UNK1 0.4916 16 O 5.4967 -2.0577 -0.1439 O.2 1 UNK1 -0.1903 17 O1 3.5123 -0.9930 -0.0877 O.2 1 UNK1 -0.5033 18 H -2.4005 -0.4602 0.4514 H 1 UNK1 0.0618 19 H1 -0.9088 -2.3242 0.8744 H 1 UNK1 0.0618 20 H2 1.4852 -2.0601 0.5793 H 1 UNK1 0.0627 21 H3 0.8903 1.9504 -0.5577 H 1 UNK1 0.0627 22 H4 -1.5017 1.6754 -0.2656 H 1 UNK1 0.0618 23 H5 4.7754 3.4724 -0.9530 H 1 UNK1 0.0639 24 H6 7.1804 3.6142 -1.2347 H 1 UNK1 0.0618 25 H7 8.5449 1.6127 -1.0657 H 1 UNK1 0.0618 26 H8 7.4928 -0.5313 -0.6092 H 1 UNK1 0.0628 27 H9 3.0468 -1.7844 0.0994 H 1 UNK1 0.5667 @BOND 1 7 17 1 2 7 8 2 3 15 17 1 4 14 15 1 5 13 14 ar 6 9 14 ar 7 12 13 ar 8 11 12 ar 9 10 11 ar 10 9 10 ar 11 8 9 1 12 1 2 ar 13 2 3 ar 14 1 6 ar 15 5 6 ar 16 4 5 ar 17 3 4 ar 18 4 7 1 19 15 16 2 20 1 18 1 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 17 27 1 @MOLECULE FDBD02848 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2684 0.3649 0.3448 C.3 1 UNK1 0.0596 2 S 2.9518 -0.1519 0.1649 S.O2 1 UNK1 -0.0058 3 O 3.1198 -1.4133 0.8584 O.2 1 UNK1 -0.1696 4 O1 3.3211 -0.0238 -1.2323 O.2 1 UNK1 -0.1696 5 C1 3.8820 1.0636 1.0703 C.ar 1 UNK1 0.0893 6 C2 4.4624 2.1281 0.3861 C.ar 1 UNK1 -0.0361 7 C3 5.3198 2.9881 1.0710 C.ar 1 UNK1 -0.0477 8 C4 5.6248 2.7844 2.4331 C.ar 1 UNK1 0.0408 9 C5 4.9941 1.7395 3.1214 C.ar 1 UNK1 0.0536 10 C6 4.1283 0.8740 2.4346 C.ar 1 UNK1 -0.0179 11 Cl 5.2077 1.4356 4.8071 Cl 1 UNK1 -0.0828 12 C7 6.6196 3.7276 3.0012 C.2 1 UNK1 0.1987 13 O2 6.6804 4.8703 2.5491 O.2 1 UNK1 -0.2865 14 C8 7.6027 3.3094 4.0321 C.2 1 UNK1 0.0748 15 C9 8.6415 2.4662 3.8099 C.2 1 UNK1 0.0076 16 C10 9.7678 2.3409 4.8422 C.3 1 UNK1 -0.0081 17 C11 10.6699 3.5878 4.7955 C.3 1 UNK1 -0.0450 18 C12 9.9624 4.6237 5.6815 C.3 1 UNK1 -0.0426 19 C13 8.7638 3.8765 6.2757 C.3 1 UNK1 0.0229 20 C14 9.1895 2.4163 6.2533 C.3 1 UNK1 -0.0358 21 C15 7.5621 4.0242 5.3540 C.2 1 UNK1 0.1707 22 O3 6.5874 4.6972 5.6845 O.2 1 UNK1 -0.2916 23 S1 8.8875 1.5962 2.3091 S.3 1 UNK1 -0.0927 24 C16 8.1640 0.0046 2.7028 C.ar 1 UNK1 0.0125 25 C17 7.2136 -0.5311 1.8255 C.ar 1 UNK1 -0.0480 26 C18 6.5876 -1.7499 2.1054 C.ar 1 UNK1 -0.0607 27 C19 6.9310 -2.4638 3.2498 C.ar 1 UNK1 -0.0617 28 C20 7.9142 -1.9702 4.1015 C.ar 1 UNK1 -0.0607 29 C21 8.5314 -0.7466 3.8249 C.ar 1 UNK1 -0.0480 30 H 1.1252 1.2964 -0.1618 H 1 UNK1 0.0468 31 H1 1.0413 0.4852 1.3835 H 1 UNK1 0.0468 32 H2 0.6211 -0.3745 -0.0785 H 1 UNK1 0.0468 33 H3 4.2607 2.2786 -0.6147 H 1 UNK1 0.0637 34 H4 5.7390 3.7884 0.5723 H 1 UNK1 0.0626 35 H5 3.6725 0.0962 2.9369 H 1 UNK1 0.0651 36 H6 10.2805 1.4265 4.6280 H 1 UNK1 0.0354 37 H7 10.7599 3.9495 3.7925 H 1 UNK1 0.0271 38 H8 11.6625 3.3787 5.1360 H 1 UNK1 0.0271 39 H9 9.6346 5.4582 5.0975 H 1 UNK1 0.0272 40 H10 10.6087 5.0171 6.4380 H 1 UNK1 0.0272 41 H11 8.5012 4.2383 7.2478 H 1 UNK1 0.0381 42 H12 9.9276 2.2047 6.9985 H 1 UNK1 0.0278 43 H13 8.4111 1.7128 6.4635 H 1 UNK1 0.0278 44 H14 6.9721 -0.0204 0.9618 H 1 UNK1 0.0629 45 H15 5.8702 -2.1204 1.4627 H 1 UNK1 0.0618 46 H16 6.4583 -3.3554 3.4657 H 1 UNK1 0.0618 47 H17 8.1883 -2.5080 4.9386 H 1 UNK1 0.0618 48 H18 9.2672 -0.3929 4.4562 H 1 UNK1 0.0629 @BOND 1 6 7 ar 2 7 8 ar 3 5 6 ar 4 5 10 ar 5 9 10 ar 6 8 9 ar 7 24 25 ar 8 25 26 ar 9 24 29 ar 10 28 29 ar 11 27 28 ar 12 26 27 ar 13 16 17 1 14 17 18 1 15 15 16 1 16 14 15 2 17 14 21 1 18 19 21 1 19 18 19 1 20 1 2 1 21 2 5 1 22 8 12 1 23 12 14 1 24 15 23 1 25 23 24 1 26 16 20 1 27 21 22 2 28 12 13 2 29 9 11 1 30 2 4 2 31 2 3 2 32 19 20 1 33 1 30 1 34 1 31 1 35 1 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 29 48 1 @MOLECULE FDBD02849 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5428 1.1295 0.3453 C.3 1 UNK1 0.0365 2 O 5.6320 0.2294 0.1896 O.3 1 UNK1 -0.3807 3 C1 6.8761 0.8265 0.5743 C.3 1 UNK1 0.0707 4 C2 7.9538 -0.2571 0.7124 C.3 1 UNK1 0.0715 5 O1 7.8890 -0.9623 1.9644 O.3 1 UNK1 -0.3714 6 C3 6.7383 -1.8042 2.0413 C.3 1 UNK1 0.0903 7 C4 6.7059 -2.6394 3.3025 C.ar 1 UNK1 0.0742 8 C5 6.6339 -2.0872 4.5857 C.ar 1 UNK1 -0.0073 9 C6 6.3492 -2.9606 5.6439 C.ar 1 UNK1 -0.0512 10 C7 6.2647 -4.3355 5.4278 C.ar 1 UNK1 -0.0311 11 C8 6.4249 -4.8300 4.1396 C.ar 1 UNK1 0.1440 12 C9 6.3446 -6.3300 3.8828 C.3 1 UNK1 0.4342 13 F 5.3116 -6.6747 3.0610 F 1 UNK1 -0.1644 14 F1 7.4714 -6.8417 3.3107 F 1 UNK1 -0.1644 15 F2 6.1542 -7.0600 5.0239 F 1 UNK1 -0.1644 16 N 6.6178 -3.9895 3.0853 N.ar 1 UNK1 -0.2447 17 C10 6.7174 -0.6209 4.8267 C.2 1 UNK1 -0.0921 18 O2 6.1486 0.1460 4.0448 O.3 1 UNK1 -0.8229 19 C11 7.3524 -0.0648 6.0678 C.1 1 UNK1 -0.1422 20 C12 7.1155 1.2259 6.4147 C.2 1 UNK1 0.1924 21 C13 7.5779 1.8285 7.7350 C.3 1 UNK1 0.0291 22 C14 6.6086 1.3662 8.8331 C.3 1 UNK1 -0.0421 23 C15 7.0565 -0.0724 9.1492 C.3 1 UNK1 -0.0465 24 C16 8.4049 -0.2344 8.4230 C.3 1 UNK1 -0.0276 25 C17 8.8856 1.1913 8.2020 C.3 1 UNK1 -0.0367 26 C18 8.2068 -0.8343 7.0324 C.2 1 UNK1 -0.1211 27 O3 8.7475 -1.8911 6.7211 O.3 1 UNK1 -0.8263 28 O4 6.3791 2.1120 5.6486 O.2 1 UNK1 -0.2840 29 H 3.6355 0.6463 0.0482 H 1 UNK1 0.0524 30 H1 4.7036 1.9930 -0.2657 H 1 UNK1 0.0524 31 H2 4.4694 1.4267 1.3706 H 1 UNK1 0.0524 32 H3 6.7544 1.3276 1.5118 H 1 UNK1 0.0582 33 H4 7.1765 1.5292 -0.1746 H 1 UNK1 0.0582 34 H5 8.9148 0.2065 0.6322 H 1 UNK1 0.0583 35 H6 7.7875 -0.9728 -0.0654 H 1 UNK1 0.0583 36 H7 6.7380 -2.4608 1.1964 H 1 UNK1 0.0625 37 H8 5.8760 -1.1708 2.0522 H 1 UNK1 0.0625 38 H9 6.2006 -2.5825 6.5926 H 1 UNK1 0.0624 39 H10 6.0853 -4.9779 6.2153 H 1 UNK1 0.0638 40 H11 7.6526 2.8858 7.5890 H 1 UNK1 0.0387 41 H12 5.5990 1.3804 8.4790 H 1 UNK1 0.0272 42 H13 6.6307 2.0013 9.6939 H 1 UNK1 0.0272 43 H14 6.3426 -0.7789 8.7802 H 1 UNK1 0.0271 44 H15 7.1415 -0.2464 10.2015 H 1 UNK1 0.0271 45 H16 9.0674 -0.8593 8.9847 H 1 UNK1 0.0339 46 H17 9.2457 1.6358 9.1062 H 1 UNK1 0.0278 47 H18 9.7093 1.2948 7.5269 H 1 UNK1 0.0278 @BOND 1 7 8 ar 2 8 9 ar 3 7 16 ar 4 11 16 ar 5 10 11 ar 6 9 10 ar 7 21 22 1 8 22 23 1 9 20 21 1 10 19 20 0 11 19 26 2 12 24 26 1 13 23 24 1 14 1 2 1 15 2 3 1 16 3 4 1 17 4 5 1 18 5 6 1 19 6 7 1 20 8 17 1 21 17 19 2 22 20 28 2 23 21 25 1 24 26 27 0 25 17 18 0 26 11 12 1 27 12 15 1 28 12 14 1 29 12 13 1 30 24 25 1 31 1 29 1 32 1 30 1 33 1 31 1 34 3 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 6 36 1 39 6 37 1 40 9 38 1 41 10 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 25 47 1 @MOLECULE FDBD02850 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6940 0.9939 0.3765 C.3 1 UNK1 -0.0541 2 C1 2.4221 0.1721 0.6592 C.3 1 UNK1 0.0127 3 C2 2.1626 0.1440 2.1769 C.3 1 UNK1 -0.0541 4 C3 1.2413 0.8863 -0.0305 C.3 1 UNK1 -0.0541 5 C4 2.5208 -1.2604 0.1535 C.ar 1 UNK1 0.1090 6 N 1.4926 -1.9750 -0.2646 N.ar 1 UNK1 -0.1441 7 N1 1.8378 -3.2777 -0.5583 N.ar 1 UNK1 -0.1253 8 C5 3.1187 -3.5128 -0.3616 C.ar 1 UNK1 0.1936 9 N2 3.6967 -4.7504 -0.5241 N.am 1 UNK1 -0.2044 10 C6 2.9540 -5.9479 -0.8065 C.3 1 UNK1 0.1473 11 C7 3.9433 -7.0767 -0.5196 C.3 1 UNK1 0.0592 12 N3 5.2276 -6.4160 -0.5771 N.am 1 UNK1 -0.2841 13 C8 6.4616 -7.1024 -0.2853 C.3 1 UNK1 0.0048 14 C9 5.0695 -5.0289 -0.4304 C.2 1 UNK1 0.3125 15 O 5.9969 -4.2625 -0.2296 O.2 1 UNK1 -0.2519 16 O1 2.5745 -5.9436 -2.1735 O.3 1 UNK1 -0.3722 17 S 3.9921 -2.1551 0.1792 S.2 1 UNK1 -0.0345 18 H 3.8776 1.0157 -0.6774 H 1 UNK1 0.0239 19 H1 4.5274 0.5440 0.8745 H 1 UNK1 0.0239 20 H2 3.5605 1.9928 0.7360 H 1 UNK1 0.0239 21 H3 2.9749 -0.3492 2.6686 H 1 UNK1 0.0239 22 H4 1.2531 -0.3842 2.3735 H 1 UNK1 0.0239 23 H5 2.0795 1.1459 2.5431 H 1 UNK1 0.0239 24 H6 1.4086 0.9131 -1.0870 H 1 UNK1 0.0239 25 H7 1.1614 1.8857 0.3434 H 1 UNK1 0.0239 26 H8 0.3350 0.3555 0.1738 H 1 UNK1 0.0239 27 H9 2.0590 -6.0453 -0.2283 H 1 UNK1 0.0828 28 H10 3.7726 -7.4991 0.4485 H 1 UNK1 0.0507 29 H11 3.8603 -7.8913 -1.2084 H 1 UNK1 0.0507 30 H12 7.2812 -6.4226 -0.3898 H 1 UNK1 0.0429 31 H13 6.5857 -7.9181 -0.9666 H 1 UNK1 0.0429 32 H14 6.4336 -7.4759 0.7170 H 1 UNK1 0.0429 33 H15 3.3653 -5.8563 -2.7283 H 1 UNK1 0.2118 @BOND 1 9 14 am 2 9 10 1 3 12 14 am 4 11 12 1 5 10 11 1 6 5 17 ar 7 5 6 ar 8 8 17 ar 9 7 8 ar 10 6 7 ar 11 1 2 1 12 2 5 1 13 8 9 1 14 10 16 1 15 12 13 1 16 14 15 2 17 2 4 1 18 2 3 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 4 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 16 33 1 @MOLECULE FDBD02851 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5240 0.7284 0.6922 C.1 1 LIG1 0.0843 2 N 0.3010 0.5349 0.4931 N.2 1 LIG1 -0.2409 3 H -0.3012 0.3679 1.2538 H 1 LIG1 0.1988 4 N 2.7502 0.9092 0.8783 N.2 1 LIG1 -0.2409 5 H 3.2795 0.2343 1.3616 H 1 LIG1 0.1988 @BOND 1 1 4 2 2 1 2 2 3 2 3 1 4 4 5 1 @MOLECULE FDBD02852 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6548 0.1410 -0.5435 C.ar 1 UNK1 -0.0416 2 C1 -1.4273 -0.9301 0.3158 C.ar 1 UNK1 -0.0406 3 C2 -0.1405 -1.1756 0.7951 C.ar 1 UNK1 0.0596 4 C3 0.9304 -0.3498 0.4057 C.ar 1 UNK1 0.0641 5 C4 0.7183 0.7271 -0.4879 C.ar 1 UNK1 -0.0039 6 C5 1.8539 1.6479 -0.8963 C.3 1 UNK1 0.0148 7 C6 2.0300 2.8091 0.0497 C.2 1 UNK1 0.0461 8 O 1.3735 3.0651 1.0459 O.co2 1 UNK1 -0.5495 9 O1 3.0493 3.6123 -0.3185 O.co2 1 UNK1 -0.5495 10 C7 -0.5966 0.9657 -0.9363 C.ar 1 UNK1 0.0460 11 Cl -0.9871 2.2877 -1.9815 Cl 1 UNK1 -0.0832 12 Cl1 2.5215 -0.6520 1.0397 Cl 1 UNK1 -0.0817 13 Cl2 0.0558 -2.5186 1.8686 Cl 1 UNK1 -0.0820 14 H -2.6082 0.3270 -0.8919 H 1 UNK1 0.0633 15 H1 -2.2093 -1.5416 0.5978 H 1 UNK1 0.0633 16 H2 1.6493 2.0309 -1.8742 H 1 UNK1 0.0374 17 H3 2.7575 1.0752 -0.8770 H 1 UNK1 0.0374 @BOND 1 3 4 ar 2 2 3 ar 3 4 5 ar 4 5 10 ar 5 1 10 ar 6 1 2 ar 7 3 13 1 8 4 12 1 9 5 6 1 10 6 7 1 11 7 9 ar 12 7 8 ar 13 10 11 1 14 1 14 1 15 2 15 1 16 6 16 1 17 6 17 1 @MOLECULE FDBD02853 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1656 1.0909 0.1474 C.ar 1 UNK1 -0.0571 2 C1 1.2104 1.0550 0.3836 C.ar 1 UNK1 -0.0431 3 C2 1.8872 -0.1628 0.3540 C.ar 1 UNK1 0.0410 4 C3 1.1987 -1.3451 0.0910 C.ar 1 UNK1 -0.0431 5 C4 -0.1779 -1.3101 -0.1427 C.ar 1 UNK1 -0.0571 6 C5 -0.8706 -0.0913 -0.1184 C.ar 1 UNK1 -0.0455 7 C6 -2.3659 -0.0589 -0.3464 C.3 1 UNK1 -0.0061 8 C7 -3.1542 -0.3327 0.9355 C.3 1 UNK1 0.0771 9 C8 -3.0776 0.8441 1.8833 C.2 1 UNK1 0.0597 10 O -3.3196 2.0144 1.6259 O.co2 1 UNK1 -0.5483 11 O1 -2.6850 0.4960 3.1272 O.co2 1 UNK1 -0.5483 12 Cl -4.8824 -0.5992 0.5517 Cl 1 UNK1 -0.1152 13 Cl1 3.5816 -0.2070 0.6454 Cl 1 UNK1 -0.0835 14 H -0.6663 1.9930 0.1687 H 1 UNK1 0.0621 15 H1 1.7246 1.9280 0.5795 H 1 UNK1 0.0632 16 H2 1.7045 -2.2444 0.0689 H 1 UNK1 0.0632 17 H3 -0.6881 -2.1864 -0.3344 H 1 UNK1 0.0621 18 H4 -2.6196 -0.8032 -1.0721 H 1 UNK1 0.0331 19 H5 -2.6242 0.9222 -0.6865 H 1 UNK1 0.0331 20 H6 -2.7256 -1.1999 1.3928 H 1 UNK1 0.0530 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 3 13 1 8 6 7 1 9 7 8 1 10 8 12 1 11 8 9 1 12 9 11 ar 13 9 10 ar 14 1 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBD02854 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1438 -0.6528 0.0004 C.3 1 UNK1 -0.0377 2 C1 0.9485 -1.3860 0.0006 C.3 1 UNK1 -0.0095 3 C2 -0.2689 -0.6910 0.0006 C.3 1 UNK1 0.1746 4 C3 -0.2618 0.6976 0.0004 C.3 1 UNK1 0.1929 5 C4 0.9149 1.4548 0.0003 C.3 1 UNK1 0.1097 6 C5 2.1279 0.7468 0.0003 C.3 1 UNK1 0.0636 7 Cl 3.6540 1.5617 0.0002 Cl 1 UNK1 -0.0819 8 Cl1 0.8129 3.1732 0.0002 Cl 1 UNK1 -0.0775 9 N -1.5905 1.0424 0.0005 N.4 1 UNK1 -0.2319 10 C6 -2.3419 -0.1090 0.0006 C.3 1 UNK1 0.3628 11 C7 -3.8341 -0.0444 0.0007 C.3 1 UNK1 0.4955 12 F -4.3801 -0.6306 -1.0934 F 1 UNK1 -0.1598 13 F1 -4.3801 -0.6318 1.0941 F 1 UNK1 -0.1598 14 F2 -4.2646 1.2492 0.0014 F 1 UNK1 -0.1598 15 N1 -1.5516 -1.1726 0.0007 N.4 1 UNK1 -0.2331 16 H 3.0472 -1.1517 0.0003 H 1 UNK1 0.0634 17 H1 0.9647 -2.4179 0.0007 H 1 UNK1 0.0661 18 H2 -1.9459 1.9605 0.0005 H 1 UNK1 0.3113 19 H3 -1.8296 -2.1170 0.0008 H 1 UNK1 0.3113 @BOND 1 1 6 1 2 5 6 1 3 1 2 1 4 2 3 1 5 3 15 1 6 3 4 1 7 10 15 1 8 9 10 1 9 4 9 1 10 4 5 1 11 10 11 1 12 11 14 1 13 11 13 1 14 11 12 1 15 5 8 1 16 6 7 1 17 1 16 1 18 2 17 1 19 9 18 1 20 15 19 1 @MOLECULE FDBD02855 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9710 -1.3005 0.0336 C.ar 1 UNK1 -0.0612 2 C1 -3.4334 0.0245 0.0939 C.ar 1 UNK1 -0.0614 3 C2 -2.5358 1.0937 0.1045 C.ar 1 UNK1 -0.0546 4 C3 -1.1780 0.8090 0.0497 C.ar 1 UNK1 0.0017 5 C4 -0.7093 -0.5227 -0.0022 C.ar 1 UNK1 -0.0109 6 C5 -1.6019 -1.5819 -0.0126 C.ar 1 UNK1 -0.0536 7 C6 0.7387 -0.5119 -0.0202 C.ar 1 UNK1 -0.0108 8 C7 1.6464 -1.5588 -0.0485 C.ar 1 UNK1 -0.0523 9 C8 3.0129 -1.2568 -0.0332 C.ar 1 UNK1 -0.0428 10 C9 3.4508 0.0766 0.0152 C.ar 1 UNK1 0.0414 11 C10 2.5421 1.1346 0.0435 C.ar 1 UNK1 -0.0362 12 C11 1.1873 0.8276 0.0181 C.ar 1 UNK1 0.0030 13 C12 -0.0031 1.7816 0.0339 C.3 1 UNK1 0.1563 14 C13 -0.0367 2.6832 -1.2232 C.2 1 UNK1 0.0822 15 O 0.2040 2.3915 -2.3833 O.co2 1 UNK1 -0.5461 16 O1 -0.4182 3.9540 -0.9163 O.co2 1 UNK1 -0.5461 17 O2 0.0195 2.5075 1.2572 O.3 1 UNK1 -0.3739 18 Cl 5.1399 0.4111 0.0410 Cl 1 UNK1 -0.0835 19 H -3.6508 -2.0769 0.0233 H 1 UNK1 0.0618 20 H1 -4.4480 0.2097 0.1308 H 1 UNK1 0.0618 21 H2 -2.8721 2.0682 0.1517 H 1 UNK1 0.0622 22 H3 -1.2644 -2.5563 -0.0535 H 1 UNK1 0.0624 23 H4 1.3223 -2.5381 -0.0801 H 1 UNK1 0.0624 24 H5 3.7055 -2.0215 -0.0577 H 1 UNK1 0.0632 25 H6 2.8657 2.1138 0.0821 H 1 UNK1 0.0636 26 H7 0.0399 1.8860 2.0016 H 1 UNK1 0.2115 @BOND 1 1 2 ar 2 2 3 ar 3 1 6 ar 4 5 6 ar 5 4 5 ar 6 5 7 1 7 3 4 ar 8 4 13 1 9 12 13 1 10 11 12 ar 11 7 12 ar 12 10 11 ar 13 9 10 ar 14 8 9 ar 15 7 8 ar 16 10 18 1 17 13 17 1 18 13 14 1 19 14 16 ar 20 14 15 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 8 23 1 26 9 24 1 27 11 25 1 28 17 26 1 @MOLECULE FDBD02856 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7054 -1.3039 -0.2521 C.3 1 LIG1 -0.0600 2 H 2.0086 -0.5809 -0.6218 H 1 LIG1 0.0233 3 H 2.3980 -2.2829 -0.5552 H 1 LIG1 0.0233 4 H 2.7372 -1.2549 0.8163 H 1 LIG1 0.0233 5 C 4.0966 -1.0078 -0.8181 C.3 1 LIG1 -0.0174 6 H 4.7417 -1.7925 -0.4820 H 1 LIG1 0.0323 7 C 4.1385 -1.0581 -2.3506 C.3 1 LIG1 0.0752 8 O 3.5591 -2.2783 -2.8743 O.3 1 LIG1 -0.3643 9 C 3.8449 -2.0322 -4.2750 C.3 1 LIG1 0.0936 10 C 3.3187 -3.1403 -5.1615 C.3 1 LIG1 -0.0333 11 H 3.7763 -4.0668 -4.8839 H 1 LIG1 0.0258 12 H 2.2579 -3.2173 -5.0445 H 1 LIG1 0.0258 13 H 3.5498 -2.9202 -6.1828 H 1 LIG1 0.0258 14 C 5.3793 -1.8482 -4.2527 C.3 1 LIG1 0.0904 15 H 5.7753 -1.3371 -5.1053 H 1 LIG1 0.0626 16 O 6.0400 -3.1160 -4.2222 O.3 1 LIG1 -0.3690 17 C 7.4522 -3.0239 -4.3697 C.3 1 LIG1 0.0734 18 H 7.6943 -2.6096 -5.3261 H 1 LIG1 0.0610 19 H 7.8541 -2.3905 -3.6067 H 1 LIG1 0.0610 20 C 8.0395 -4.4093 -4.2430 C.ar 1 LIG1 -0.0190 21 C 8.3131 -5.0070 -2.9949 C.ar 1 LIG1 -0.0451 22 C 8.0099 -4.3121 -1.6946 C.3 1 LIG1 -0.0394 23 H 7.2919 -4.8832 -1.1439 H 1 LIG1 0.0278 24 H 8.9086 -4.2206 -1.1211 H 1 LIG1 0.0278 25 H 7.6137 -3.3385 -1.8945 H 1 LIG1 0.0278 26 C 8.8457 -6.3078 -2.9571 C.ar 1 LIG1 -0.0585 27 H 9.0511 -6.7478 -2.0465 H 1 LIG1 0.0620 28 C 9.1000 -7.0110 -4.1343 C.ar 1 LIG1 -0.0615 29 H 9.4994 -7.9616 -4.0919 H 1 LIG1 0.0618 30 C 8.8151 -6.4306 -5.3647 C.ar 1 LIG1 -0.0614 31 H 8.9961 -6.9520 -6.2367 H 1 LIG1 0.0618 32 C 8.2843 -5.1425 -5.4184 C.ar 1 LIG1 -0.0561 33 H 8.0676 -4.7203 -6.3348 H 1 LIG1 0.0621 34 C 3.1525 -0.6764 -4.4850 C.3 1 LIG1 -0.0189 35 H 2.1312 -0.7604 -4.7930 H 1 LIG1 0.0295 36 H 3.6311 -0.1127 -5.2584 H 1 LIG1 0.0295 37 C 5.5703 -1.1101 -2.9225 C.3 1 LIG1 0.0056 38 H 6.2697 -1.5889 -2.2695 H 1 LIG1 0.0319 39 H 5.9580 -0.1254 -3.0805 H 1 LIG1 0.0319 40 C 3.3275 -0.0046 -3.1201 C.3 1 LIG1 -0.0207 41 H 3.7992 0.9546 -3.1675 H 1 LIG1 0.0294 42 H 2.3828 0.1776 -2.6520 H 1 LIG1 0.0294 43 C 4.6443 0.3119 -0.2726 C.3 1 LIG1 -0.0600 44 H 4.6606 0.2765 0.7967 H 1 LIG1 0.0233 45 H 5.6377 0.4646 -0.6396 H 1 LIG1 0.0233 46 H 4.0178 1.1178 -0.5933 H 1 LIG1 0.0233 @BOND 1 20 32 ar 2 32 30 ar 3 20 21 ar 4 26 21 ar 5 28 26 ar 6 30 28 ar 7 40 34 1 8 7 40 1 9 34 9 1 10 9 14 1 11 9 8 1 12 14 37 1 13 7 37 1 14 7 8 1 15 1 5 1 16 16 17 1 17 17 20 1 18 21 22 1 19 5 43 1 20 5 7 1 21 9 10 1 22 14 16 1 23 1 4 1 24 1 3 1 25 1 2 1 26 5 6 1 27 43 46 1 28 43 45 1 29 43 44 1 30 40 42 1 31 40 41 1 32 34 36 1 33 34 35 1 34 10 13 1 35 10 12 1 36 10 11 1 37 14 15 1 38 37 39 1 39 37 38 1 40 17 19 1 41 17 18 1 42 32 33 1 43 30 31 1 44 28 29 1 45 26 27 1 46 22 25 1 47 22 24 1 48 22 23 1 @MOLECULE FDBD02857 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2221 -0.2306 -0.1368 C.3 1 UNK1 -0.0492 2 C1 2.6549 0.2348 -0.4171 C.3 1 UNK1 0.0690 3 C2 2.8242 0.6380 -1.8749 C.3 1 UNK1 -0.0492 4 C3 3.0889 1.3306 0.5469 C.3 1 UNK1 0.0870 5 O 3.4318 0.6573 1.7661 O.3 1 UNK1 -0.2758 6 N 3.8593 -0.6379 1.3651 N.am 1 UNK1 -0.1760 7 C4 5.0093 -1.1602 2.0833 C.3 1 UNK1 0.0683 8 C5 6.2773 -0.3712 1.8418 C.ar 1 UNK1 -0.0094 9 C6 7.0473 -0.6582 0.6978 C.ar 1 UNK1 -0.0556 10 C7 8.2183 0.0502 0.4220 C.ar 1 UNK1 -0.0614 11 C8 8.6384 1.0615 1.2799 C.ar 1 UNK1 -0.0604 12 C9 7.8855 1.3652 2.4130 C.ar 1 UNK1 -0.0431 13 C10 6.7118 0.6565 2.6943 C.ar 1 UNK1 0.0457 14 Cl 5.8481 1.0978 4.1246 Cl 1 UNK1 -0.0832 15 C11 3.6245 -0.8303 0.0160 C.2 1 UNK1 0.2464 16 O1 4.0773 -1.7193 -0.6885 O.2 1 UNK1 -0.2728 17 H 1.1320 -0.5072 0.8929 H 1 UNK1 0.0240 18 H1 0.9939 -1.0743 -0.7541 H 1 UNK1 0.0240 19 H2 0.5399 0.5647 -0.3535 H 1 UNK1 0.0240 20 H3 3.8315 0.9578 -2.0418 H 1 UNK1 0.0240 21 H4 2.1530 1.4393 -2.1036 H 1 UNK1 0.0240 22 H5 2.6070 -0.1997 -2.5042 H 1 UNK1 0.0240 23 H6 2.2880 2.0204 0.7135 H 1 UNK1 0.0594 24 H7 3.9121 1.8947 0.1608 H 1 UNK1 0.0594 25 H8 5.1738 -2.1704 1.7714 H 1 UNK1 0.0539 26 H9 4.7879 -1.0904 3.1278 H 1 UNK1 0.0539 27 H10 6.7411 -1.4038 0.0534 H 1 UNK1 0.0621 28 H11 8.7724 -0.1765 -0.4186 H 1 UNK1 0.0618 29 H12 9.5045 1.5851 1.0781 H 1 UNK1 0.0618 30 H13 8.1954 2.1171 3.0483 H 1 UNK1 0.0632 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 2 15 1 8 2 4 1 9 6 15 am 10 5 6 1 11 4 5 1 12 1 2 1 13 6 7 1 14 7 8 1 15 13 14 1 16 2 3 1 17 15 16 2 18 1 17 1 19 1 18 1 20 1 19 1 21 3 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 7 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 @MOLECULE FDBD02858 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3186 -1.1038 0.2089 C.3 1 UNK1 0.0418 2 N 2.3709 -0.1027 0.2965 N.pl3 1 UNK1 -0.1644 3 C1 3.2495 -0.2529 1.4525 C.3 1 UNK1 0.0418 4 C2 2.6912 0.7205 -0.7738 C.2 1 UNK1 0.4388 5 N1 2.0021 1.2305 -1.7375 N.2 1 UNK1 -0.0313 6 C3 0.6198 1.1089 -1.8705 C.ar 1 UNK1 0.1155 7 C4 0.1130 0.6605 -3.0939 C.ar 1 UNK1 -0.0308 8 C5 -1.2640 0.5933 -3.3179 C.ar 1 UNK1 -0.0398 9 C6 -2.1521 0.9802 -2.3133 C.ar 1 UNK1 0.0594 10 C7 -1.6550 1.4484 -1.0915 C.ar 1 UNK1 0.0614 11 C8 -0.2735 1.5302 -0.8821 C.ar 1 UNK1 -0.0125 12 Cl -2.6921 1.9378 0.2014 Cl 1 UNK1 -0.0820 13 Cl1 -3.8429 0.8656 -2.6461 Cl 1 UNK1 -0.0820 14 Cl2 4.3720 1.1709 -0.8928 Cl 1 UNK1 0.2118 15 H 0.7243 -0.9213 -0.6619 H 1 UNK1 0.0466 16 H1 0.7005 -1.0487 1.0805 H 1 UNK1 0.0466 17 H2 1.7572 -2.0776 0.1437 H 1 UNK1 0.0466 18 H3 2.8066 -0.9314 2.1513 H 1 UNK1 0.0466 19 H4 3.3899 0.6993 1.9199 H 1 UNK1 0.0466 20 H5 4.1960 -0.6367 1.1336 H 1 UNK1 0.0466 21 H6 0.7650 0.3754 -3.8413 H 1 UNK1 0.0640 22 H7 -1.6242 0.2580 -4.2250 H 1 UNK1 0.0633 23 H8 0.0881 1.9045 0.0091 H 1 UNK1 0.0655 @BOND 1 7 8 ar 2 8 9 ar 3 6 7 ar 4 6 11 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 4 1 9 4 14 1 10 4 5 2 11 5 6 1 12 9 13 1 13 10 12 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 7 21 1 22 8 22 1 23 11 23 1 @MOLECULE FDBD02859 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9343 0.0782 -0.0312 C.3 1 UNK1 -0.0363 2 C1 2.4317 0.0626 -0.1218 C.ar 1 UNK1 -0.0090 3 C2 3.1330 1.2785 -0.1522 C.ar 1 UNK1 -0.0554 4 C3 4.5274 1.3000 -0.2374 C.ar 1 UNK1 -0.0613 5 C4 5.2406 0.1053 -0.2944 C.ar 1 UNK1 -0.0583 6 C5 4.5596 -1.1091 -0.2677 C.ar 1 UNK1 -0.0199 7 C6 3.1684 -1.1275 -0.1840 C.ar 1 UNK1 0.1197 8 O 2.5849 -2.3629 -0.1679 O.3 1 UNK1 -0.5065 9 H 0.5897 1.0905 0.0047 H 1 UNK1 0.0279 10 H1 0.6252 -0.4354 0.8551 H 1 UNK1 0.0279 11 H2 0.5200 -0.4094 -0.8888 H 1 UNK1 0.0279 12 H3 2.6116 2.1682 -0.1111 H 1 UNK1 0.0621 13 H4 5.0290 2.2016 -0.2581 H 1 UNK1 0.0618 14 H5 6.2706 0.1198 -0.3562 H 1 UNK1 0.0619 15 H6 5.0854 -1.9961 -0.3099 H 1 UNK1 0.0654 16 H7 1.6527 -2.4401 -0.1128 H 1 UNK1 0.2921 @BOND 1 2 3 ar 2 3 4 ar 3 2 7 ar 4 6 7 ar 5 5 6 ar 6 4 5 ar 7 1 2 1 8 7 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBD02860 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9328 0.0758 0.0074 C.1 1 UNK1 0.1635 2 N -0.2231 0.0758 0.0074 N.1 1 UNK1 -0.1745 3 N1 2.2628 0.0758 0.0074 N.pl3 1 UNK1 -0.2969 4 H 2.7551 -0.0706 0.8473 H 1 UNK1 0.1540 5 H1 2.7550 0.2222 -0.8325 H 1 UNK1 0.1540 @BOND 1 1 3 1 2 1 2 3 3 3 4 1 4 3 5 1 @MOLECULE FDBD02861 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6162 -1.2342 0.0119 C.ar 1 UNK1 -0.0603 2 C1 -1.3776 -0.0668 0.0113 C.ar 1 UNK1 -0.0603 3 C2 -0.7460 1.1785 -0.0116 C.ar 1 UNK1 -0.0420 4 C3 0.6502 1.2593 -0.0340 C.ar 1 UNK1 0.0592 5 C4 1.4146 0.0871 -0.0333 C.ar 1 UNK1 0.0592 6 C5 0.7776 -1.1584 -0.0104 C.ar 1 UNK1 -0.0420 7 Cl 3.1425 0.1058 -0.0601 Cl 1 UNK1 -0.0820 8 Cl1 1.3643 2.8322 -0.0616 Cl 1 UNK1 -0.0820 9 H -1.0827 -2.1546 0.0288 H 1 UNK1 0.0618 10 H1 -2.4080 -0.1227 0.0278 H 1 UNK1 0.0618 11 H2 -1.3112 2.0419 -0.0120 H 1 UNK1 0.0633 12 H3 1.3399 -2.0238 -0.0100 H 1 UNK1 0.0633 @BOND 1 2 3 ar 2 3 4 ar 3 1 2 ar 4 1 6 ar 5 5 6 ar 6 4 5 ar 7 4 8 1 8 5 7 1 9 1 9 1 10 2 10 1 11 3 11 1 12 6 12 1 @MOLECULE FDBD02862 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6991 0.2479 -0.2445 C.3 1 UNK1 -0.0462 2 C1 2.1855 -0.1585 -0.1068 C.3 1 UNK1 0.0446 3 C2 2.4433 -0.4204 1.3922 C.3 1 UNK1 -0.0462 4 C3 2.4110 -1.3798 -1.0181 C.ar 1 UNK1 -0.0315 5 C4 2.4851 -1.2448 -2.4193 C.ar 1 UNK1 -0.0573 6 C5 2.6457 -2.3531 -3.2565 C.ar 1 UNK1 -0.0615 7 C6 2.7010 -3.6320 -2.7157 C.ar 1 UNK1 -0.0617 8 C7 2.5971 -3.8001 -1.3396 C.ar 1 UNK1 -0.0615 9 C8 2.4563 -2.6882 -0.5017 C.ar 1 UNK1 -0.0573 10 S 3.1443 1.3348 -0.6306 S.3 1 UNK1 -0.0566 11 C9 4.8008 0.7981 -0.4338 C.2 1 UNK1 0.2753 12 O 5.2053 0.4733 0.6749 O.2 1 UNK1 -0.2627 13 N 5.6258 0.8667 -1.5567 N.am 1 UNK1 -0.2925 14 C10 7.0658 0.7494 -1.3375 C.3 1 UNK1 0.0154 15 C11 7.7529 -0.0599 -2.4336 C.3 1 UNK1 -0.0371 16 C12 7.3972 0.4605 -3.8224 C.3 1 UNK1 -0.0502 17 C13 5.8838 0.5320 -3.9929 C.3 1 UNK1 -0.0371 18 C14 5.2390 1.3601 -2.8821 C.3 1 UNK1 0.0154 19 H 0.4756 0.4398 -1.2732 H 1 UNK1 0.0246 20 H1 0.5160 1.1312 0.3310 H 1 UNK1 0.0246 21 H2 0.0776 -0.5462 0.1134 H 1 UNK1 0.0246 22 H3 2.2635 0.4766 1.9471 H 1 UNK1 0.0246 23 H4 3.4586 -0.7282 1.5310 H 1 UNK1 0.0246 24 H5 1.7865 -1.1912 1.7377 H 1 UNK1 0.0246 25 H6 2.4191 -0.3038 -2.8379 H 1 UNK1 0.0621 26 H7 2.7232 -2.2212 -4.2771 H 1 UNK1 0.0618 27 H8 2.8184 -4.4517 -3.3316 H 1 UNK1 0.0618 28 H9 2.6239 -4.7488 -0.9343 H 1 UNK1 0.0618 29 H10 2.3841 -2.8308 0.5178 H 1 UNK1 0.0621 30 H11 7.2328 0.2669 -0.3972 H 1 UNK1 0.0465 31 H12 7.4807 1.7356 -1.3490 H 1 UNK1 0.0465 32 H13 8.8126 0.0038 -2.2998 H 1 UNK1 0.0280 33 H14 7.4188 -1.0738 -2.3604 H 1 UNK1 0.0280 34 H15 7.8127 1.4383 -3.9494 H 1 UNK1 0.0266 35 H16 7.7975 -0.2077 -4.5560 H 1 UNK1 0.0266 36 H17 5.6602 0.9818 -4.9377 H 1 UNK1 0.0280 37 H18 5.4909 -0.4621 -3.9448 H 1 UNK1 0.0280 38 H19 5.5523 2.3785 -2.9800 H 1 UNK1 0.0465 39 H20 4.1760 1.2804 -2.9751 H 1 UNK1 0.0465 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 13 18 1 8 13 14 1 9 17 18 1 10 16 17 1 11 15 16 1 12 14 15 1 13 1 2 1 14 2 10 1 15 10 11 1 16 11 13 am 17 11 12 2 18 2 4 1 19 2 3 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 @MOLECULE FDBD02863 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4040 -0.1240 -0.1647 C.3 1 UNK1 -0.0078 2 S 2.6821 1.0625 0.3162 S.3 1 UNK1 -0.0968 3 S1 3.3516 1.7316 -1.5107 S.3 1 UNK1 -0.0968 4 C1 4.5719 0.4696 -1.9477 C.3 1 UNK1 -0.0078 5 H 0.9674 -0.5532 0.7129 H 1 UNK1 0.0349 6 H1 1.8416 -0.8978 -0.7603 H 1 UNK1 0.0349 7 H2 0.6471 0.3771 -0.7311 H 1 UNK1 0.0349 8 H3 5.0039 0.7051 -2.8978 H 1 UNK1 0.0349 9 H4 4.0935 -0.4860 -2.0005 H 1 UNK1 0.0349 10 H5 5.3400 0.4433 -1.2033 H 1 UNK1 0.0349 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBD02864 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9733 -0.7790 -0.8505 C.3 1 UNK1 -0.0236 2 C1 -1.0886 0.7482 -0.8791 C.3 1 UNK1 -0.0236 3 C2 -0.3195 1.1507 0.3828 C.3 1 UNK1 0.0677 4 C3 1.1840 0.9256 0.1715 C.3 1 UNK1 0.0350 5 C4 1.2846 -0.6051 0.2506 C.3 1 UNK1 0.0350 6 C5 -0.1773 -1.0170 0.4334 C.3 1 UNK1 0.0677 7 O -0.6801 0.0575 1.2588 O.3 1 UNK1 -0.3720 8 C6 2.0833 -1.1865 1.3906 C.2 1 UNK1 0.0480 9 O1 2.1901 -0.7692 2.5296 O.co2 1 UNK1 -0.5494 10 O2 2.6894 -2.3396 1.0352 O.co2 1 UNK1 -0.5494 11 C7 2.0100 1.7120 1.1538 C.2 1 UNK1 0.0480 12 O3 1.6374 2.6072 1.8915 O.co2 1 UNK1 -0.5494 13 O4 3.3259 1.4295 1.0399 O.co2 1 UNK1 -0.5494 14 H -0.4468 -1.1447 -1.7072 H 1 UNK1 0.0291 15 H1 -1.9174 -1.2822 -0.8709 H 1 UNK1 0.0291 16 H2 -2.1104 1.0617 -0.8280 H 1 UNK1 0.0291 17 H3 -0.7086 1.1923 -1.7754 H 1 UNK1 0.0291 18 H4 -0.5164 2.1565 0.6901 H 1 UNK1 0.0603 19 H5 1.5852 1.2852 -0.7530 H 1 UNK1 0.0393 20 H6 1.8012 -0.9643 -0.6149 H 1 UNK1 0.0393 21 H7 -0.2529 -2.0300 0.7697 H 1 UNK1 0.0603 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 4 11 1 10 11 13 ar 11 11 12 ar 12 5 8 1 13 8 10 ar 14 8 9 ar 15 1 14 1 16 1 15 1 17 2 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 @MOLECULE FDBD02865 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9505 -1.4435 -0.0014 C.ar 1 UNK1 0.0105 2 C1 2.1069 -0.6630 -0.0009 C.ar 1 UNK1 0.0633 3 C2 2.0010 0.7283 0.0006 C.ar 1 UNK1 0.0504 4 N 0.8395 1.4384 0.0016 N.ar 1 UNK1 -0.2121 5 C3 -0.2346 0.6305 0.0011 C.ar 1 UNK1 0.2678 6 C4 -0.2677 -0.7567 -0.0003 C.ar 1 UNK1 0.1946 7 N1 -1.5639 -1.2075 -0.0003 N.ar 1 UNK1 -0.2317 8 C5 -2.3221 -0.1167 0.0010 C.ar 1 UNK1 0.3639 9 C6 -3.8090 0.0020 0.0016 C.3 1 UNK1 0.4956 10 F -4.2454 0.6906 1.0895 F 1 UNK1 -0.1598 11 F1 -4.2461 0.6927 -1.0847 F 1 UNK1 -0.1598 12 F2 -4.4494 -1.1917 0.0007 F 1 UNK1 -0.1598 13 N2 -1.5405 1.0180 0.0019 N.ar 1 UNK1 -0.2173 14 Cl 3.6521 -1.4158 -0.0021 Cl 1 UNK1 -0.0818 15 H 0.9919 -2.4747 -0.0025 H 1 UNK1 0.0677 16 H1 2.8813 1.2668 0.0010 H 1 UNK1 0.0846 17 H2 -1.8683 -2.1438 -0.0011 H 1 UNK1 0.3114 18 H3 -1.8684 1.9463 0.0029 H 1 UNK1 0.3128 @BOND 1 2 3 ar 2 3 4 ar 3 1 2 ar 4 1 6 ar 5 6 7 ar 6 5 6 ar 7 7 8 ar 8 8 13 ar 9 5 13 ar 10 4 5 ar 11 2 14 1 12 8 9 1 13 9 12 1 14 9 11 1 15 9 10 1 16 1 15 1 17 3 16 1 18 7 17 1 19 13 18 1 @MOLECULE FDBD02866 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0528 -0.1035 -0.0281 C.3 1 UNK1 -0.0431 2 N 2.5148 -0.0592 0.0509 N.4 1 UNK1 0.2341 3 C1 3.1904 1.1503 0.0214 C.3 1 UNK1 -0.0221 4 C2 4.5254 1.2807 0.0588 C.3 1 UNK1 0.0607 5 C3 5.1402 2.6113 0.0218 C.3 1 UNK1 -0.0266 6 C4 5.3666 3.2517 -1.2035 C.3 1 UNK1 -0.0494 7 C5 5.9264 4.5305 -1.2365 C.3 1 UNK1 -0.0528 8 C6 6.2596 5.1770 -0.0469 C.3 1 UNK1 -0.0530 9 C7 6.0367 4.5460 1.1763 C.3 1 UNK1 -0.0528 10 C8 5.4786 3.2667 1.2119 C.3 1 UNK1 -0.0494 11 C9 5.3445 0.0272 0.1485 C.2 1 UNK1 0.1501 12 O 6.5680 0.0836 0.2454 O.2 1 UNK1 -0.2964 13 C10 4.6125 -1.2932 0.1122 C.3 1 UNK1 0.0607 14 C11 3.2686 -1.2252 0.0530 C.3 1 UNK1 -0.0221 15 C12 5.3152 -2.5975 0.1192 C.3 1 UNK1 -0.0261 16 C13 6.4977 -2.7847 -0.6095 C.3 1 UNK1 -0.0494 17 C14 7.1629 -4.0138 -0.6031 C.3 1 UNK1 -0.0523 18 C15 6.6508 -5.0843 0.1268 C.3 1 UNK1 -0.0420 19 C16 5.4719 -4.9324 0.8664 C.3 1 UNK1 0.0547 20 C17 4.8208 -3.6844 0.8622 C.3 1 UNK1 -0.0384 21 C18 4.8872 -6.0780 1.6537 C.3 1 UNK1 0.3929 22 F 4.7348 -5.7821 2.9742 F 1 UNK1 -0.1704 23 F1 3.6487 -6.4303 1.2072 F 1 UNK1 -0.1704 24 F2 5.6358 -7.2149 1.6087 F 1 UNK1 -0.1704 25 H 0.7242 -1.1211 0.0101 H 1 UNK1 0.0777 26 H1 0.7316 0.3408 -0.9470 H 1 UNK1 0.0777 27 H2 0.6346 0.4375 0.7949 H 1 UNK1 0.0777 28 H3 2.1049 -0.0947 0.9842 H 1 UNK1 0.2031 29 H4 2.8247 1.7035 0.8611 H 1 UNK1 0.0821 30 H5 2.9911 1.4617 -0.9827 H 1 UNK1 0.0821 31 H6 5.3261 1.9668 -0.1226 H 1 UNK1 0.0433 32 H7 5.8576 1.8179 -0.0057 H 1 UNK1 0.0309 33 H8 4.4188 3.3180 -1.6957 H 1 UNK1 0.0268 34 H9 6.1205 2.6445 -1.6594 H 1 UNK1 0.0268 35 H10 5.2270 5.1607 -1.7450 H 1 UNK1 0.0265 36 H11 6.8757 4.3712 -1.7039 H 1 UNK1 0.0265 37 H12 7.3062 5.3941 -0.0961 H 1 UNK1 0.0265 38 H13 5.5853 6.0074 -0.0214 H 1 UNK1 0.0265 39 H14 6.9848 4.4829 1.6683 H 1 UNK1 0.0265 40 H15 5.2843 5.1546 1.6327 H 1 UNK1 0.0265 41 H16 6.1804 2.6389 1.7201 H 1 UNK1 0.0268 42 H17 4.5296 3.4283 1.6789 H 1 UNK1 0.0268 43 H18 5.2932 -2.0745 0.3790 H 1 UNK1 0.0433 44 H19 3.0001 -1.7358 -0.8482 H 1 UNK1 0.0821 45 H20 3.0213 -1.6036 1.0228 H 1 UNK1 0.0821 46 H21 4.7143 -1.7208 -0.0042 H 1 UNK1 0.0309 47 H22 6.2616 -2.5725 -1.6313 H 1 UNK1 0.0268 48 H23 7.1882 -2.1421 -0.1043 H 1 UNK1 0.0268 49 H24 8.1479 -3.8288 -0.2284 H 1 UNK1 0.0265 50 H25 7.0731 -4.3448 -1.6167 H 1 UNK1 0.0265 51 H26 7.4126 -5.3780 0.8184 H 1 UNK1 0.0271 52 H27 6.3741 -5.7865 -0.6317 H 1 UNK1 0.0271 53 H28 5.8670 -5.8218 1.3112 H 1 UNK1 0.0387 54 H29 3.8271 -3.8641 0.5084 H 1 UNK1 0.0274 55 H30 4.9558 -3.3526 1.8704 H 1 UNK1 0.0274 @BOND 1 5 6 1 2 6 7 1 3 5 10 1 4 9 10 1 5 8 9 1 6 7 8 1 7 16 17 1 8 17 18 1 9 15 16 1 10 15 20 1 11 19 20 1 12 18 19 1 13 2 14 1 14 2 3 1 15 13 14 1 16 11 13 1 17 4 11 1 18 3 4 1 19 1 2 1 20 13 15 1 21 19 21 1 22 21 24 1 23 21 23 1 24 21 22 1 25 11 12 2 26 4 5 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 20 55 1 @MOLECULE FDBD02867 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3836 1.3334 0.3416 C.ar 1 UNK1 -0.0595 2 C1 -0.1716 1.4790 1.0073 C.ar 1 UNK1 -0.0500 3 C2 0.6076 0.3535 1.2886 C.ar 1 UNK1 0.0566 4 C3 0.1409 -0.9187 0.8975 C.ar 1 UNK1 -0.0286 5 C4 -1.0800 -1.0871 0.2221 C.ar 1 UNK1 0.0368 6 C5 -1.8287 0.0649 -0.0475 C.ar 1 UNK1 -0.0402 7 N -1.5247 -2.3829 -0.1680 N.am 1 UNK1 -0.2698 8 C6 -0.7452 -3.5830 0.0576 C.3 1 UNK1 0.0255 9 C7 -1.3601 -4.6261 -0.8741 C.3 1 UNK1 0.0133 10 C8 -0.7387 -4.5745 -2.2766 C.3 1 UNK1 0.0287 11 Cl 0.9736 -5.0843 -2.2414 Cl 1 UNK1 -0.1250 12 C9 -2.8357 -4.2231 -0.8172 C.3 1 UNK1 0.1157 13 C10 -2.7894 -2.7097 -0.7008 C.2 1 UNK1 0.2379 14 O -3.7204 -1.9643 -0.9664 O.2 1 UNK1 -0.2736 15 Cl1 -3.8155 -4.7623 -2.1845 Cl 1 UNK1 -0.1115 16 C11 1.9235 0.4768 2.0156 C.3 1 UNK1 0.4175 17 F 1.8792 -0.0761 3.2593 F 1 UNK1 -0.1659 18 F1 2.9387 -0.1559 1.3638 F 1 UNK1 -0.1659 19 F2 2.3358 1.7625 2.1905 F 1 UNK1 -0.1659 20 H -1.9580 2.1651 0.1333 H 1 UNK1 0.0618 21 H1 0.1519 2.4164 1.2931 H 1 UNK1 0.0623 22 H2 0.7127 -1.7502 1.1136 H 1 UNK1 0.0642 23 H3 -2.7289 -0.0234 -0.5443 H 1 UNK1 0.0636 24 H4 -0.8219 -3.8964 1.0778 H 1 UNK1 0.0472 25 H5 0.2962 -3.4315 -0.1357 H 1 UNK1 0.0472 26 H6 -1.1969 -5.6464 -0.5963 H 1 UNK1 0.0346 27 H7 -0.7974 -3.5728 -2.6481 H 1 UNK1 0.0433 28 H8 -1.2794 -5.2440 -2.9125 H 1 UNK1 0.0433 29 H9 -3.3273 -4.7016 0.0039 H 1 UNK1 0.0565 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 7 13 am 8 7 8 1 9 12 13 1 10 9 12 1 11 8 9 1 12 3 16 1 13 16 19 1 14 16 18 1 15 16 17 1 16 5 7 1 17 12 15 1 18 9 10 1 19 10 11 1 20 13 14 2 21 1 20 1 22 2 21 1 23 4 22 1 24 6 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 12 29 1 @MOLECULE FDBD02868 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2657 -3.7688 -0.2466 C.3 1 UNK1 0.0002 2 N 3.4736 -2.3336 -0.1666 N.am 1 UNK1 -0.3182 3 C1 3.6072 -1.5305 -1.2742 C.2 1 UNK1 0.1874 4 C2 4.4175 -1.6587 -2.3330 C.2 1 UNK1 0.0260 5 C3 5.4274 -2.6479 -2.6583 C.ar 1 UNK1 -0.0137 6 C4 6.7358 -2.5099 -2.1822 C.ar 1 UNK1 -0.0539 7 C5 7.7051 -3.4636 -2.4968 C.ar 1 UNK1 -0.0607 8 C6 7.3704 -4.5703 -3.2779 C.ar 1 UNK1 -0.0501 9 C7 6.0632 -4.7307 -3.7600 C.ar 1 UNK1 0.0554 10 C8 5.1000 -3.7551 -3.4517 C.ar 1 UNK1 -0.0423 11 C9 5.6726 -5.9321 -4.5830 C.3 1 UNK1 0.4174 12 F 4.7025 -6.6746 -3.9780 F 1 UNK1 -0.1659 13 F1 5.1753 -5.5948 -5.8043 F 1 UNK1 -0.1659 14 F2 6.7020 -6.7917 -4.8215 F 1 UNK1 -0.1659 15 C10 4.0617 -0.4982 -3.1545 C.2 1 UNK1 -0.1060 16 O 4.6258 -0.1994 -4.1995 O.3 1 UNK1 -0.8290 17 C11 2.9151 0.2382 -2.5261 C.3 1 UNK1 0.1339 18 C12 1.6474 0.1716 -3.3515 C.ar 1 UNK1 -0.0043 19 C13 1.4113 1.1448 -4.3348 C.ar 1 UNK1 -0.0548 20 C14 0.2738 1.0799 -5.1418 C.ar 1 UNK1 -0.0614 21 C15 -0.6377 0.0385 -4.9833 C.ar 1 UNK1 -0.0617 22 C16 -0.4144 -0.9389 -4.0172 C.ar 1 UNK1 -0.0614 23 C17 0.7202 -0.8740 -3.2069 C.ar 1 UNK1 -0.0548 24 O1 2.7624 -0.4254 -1.2541 O.2 1 UNK1 -0.4679 25 H 3.1919 -4.1741 0.7409 H 1 UNK1 0.0426 26 H1 4.0905 -4.2208 -0.7569 H 1 UNK1 0.0426 27 H2 2.3616 -3.9689 -0.7828 H 1 UNK1 0.0426 28 H3 3.5211 -1.9159 0.7236 H 1 UNK1 0.1485 29 H4 6.9855 -1.6986 -1.5953 H 1 UNK1 0.0624 30 H5 8.6708 -3.3501 -2.1512 H 1 UNK1 0.0618 31 H6 8.0896 -5.2756 -3.5024 H 1 UNK1 0.0623 32 H7 4.1391 -3.8555 -3.8144 H 1 UNK1 0.0629 33 H8 3.1040 1.2878 -2.4393 H 1 UNK1 0.0821 34 H9 2.0851 1.9160 -4.4626 H 1 UNK1 0.0622 35 H10 0.1079 1.8050 -5.8572 H 1 UNK1 0.0618 36 H11 -1.4775 -0.0085 -5.5813 H 1 UNK1 0.0618 37 H12 -1.0882 -1.7118 -3.9002 H 1 UNK1 0.0618 38 H13 0.8799 -1.6024 -2.4934 H 1 UNK1 0.0622 @BOND 1 6 7 ar 2 7 8 ar 3 5 6 ar 4 5 10 ar 5 9 10 ar 6 8 9 ar 7 18 19 ar 8 19 20 ar 9 18 23 ar 10 22 23 ar 11 21 22 ar 12 20 21 ar 13 15 17 1 14 17 24 1 15 4 15 2 16 3 4 0 17 3 24 2 18 1 2 1 19 2 3 am 20 17 18 1 21 15 16 0 22 4 5 1 23 9 11 1 24 11 14 1 25 11 13 1 26 11 12 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1 @MOLECULE FDBD02869 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6250 1.4164 -0.2850 C.3 1 UNK1 0.0239 2 C1 -2.1291 -0.0079 -0.4898 C.3 1 UNK1 0.0187 3 C2 -1.4274 -0.9602 0.4710 C.3 1 UNK1 0.2153 4 N 0.0134 -0.7968 0.4547 N.am 1 UNK1 0.1465 5 C3 0.8460 -1.6996 1.0875 C.2 1 UNK1 0.5611 6 O 0.5515 -2.8244 1.4644 O.2 1 UNK1 -0.1977 7 S 2.4295 -0.9958 1.3315 S.3 1 UNK1 0.3438 8 C4 1.9185 0.4760 0.5206 C.2 1 UNK1 0.6342 9 N1 2.6941 1.4158 0.0707 N.2 1 UNK1 0.0132 10 C5 4.0970 1.3764 0.1255 C.ar 1 UNK1 0.1541 11 C6 4.7538 2.5008 0.6408 C.ar 1 UNK1 -0.0144 12 C7 6.1553 2.5992 0.6366 C.ar 1 UNK1 0.0288 13 C8 6.9102 1.5292 0.1281 C.ar 1 UNK1 0.0572 14 C9 6.2707 0.4129 -0.4116 C.ar 1 UNK1 -0.0048 15 C10 4.8801 0.3619 -0.4412 C.ar 1 UNK1 0.1543 16 F 4.3000 -0.6777 -1.0604 F 1 UNK1 -0.2031 17 Cl 8.6390 1.5392 0.1117 Cl 1 UNK1 -0.0823 18 S1 6.8755 4.1569 1.1497 S.3 1 UNK1 -0.1178 19 C11 7.0561 3.8428 2.9320 C.3 1 UNK1 0.0379 20 C12 7.6561 5.0451 3.6253 C.2 1 UNK1 0.0519 21 O1 8.4626 5.8491 3.1869 O.co2 1 UNK1 -0.5490 22 O2 7.2417 5.1522 4.9069 O.co2 1 UNK1 -0.5490 23 N2 0.5389 0.5174 0.4198 N.2 1 UNK1 0.2151 24 C13 -0.1115 1.4663 -0.4779 C.3 1 UNK1 0.2624 25 H -1.8669 1.7390 0.7061 H 1 UNK1 0.0332 26 H1 -2.0921 2.0610 -1.0001 H 1 UNK1 0.0332 27 H2 -1.9299 -0.3116 -1.4963 H 1 UNK1 0.0330 28 H3 -3.1818 -0.0353 -0.3004 H 1 UNK1 0.0330 29 H4 -1.6627 -1.9659 0.1916 H 1 UNK1 0.1090 30 H5 -1.7705 -0.7386 1.4600 H 1 UNK1 0.1090 31 H6 4.1954 3.2751 1.0327 H 1 UNK1 0.0652 32 H7 6.8262 -0.3715 -0.7872 H 1 UNK1 0.0662 33 H8 7.6958 2.9974 3.0772 H 1 UNK1 0.0440 34 H9 6.0894 3.6508 3.3485 H 1 UNK1 0.0440 35 H10 0.2403 2.4540 -0.2643 H 1 UNK1 0.1147 36 H11 0.1217 1.2082 -1.4898 H 1 UNK1 0.1147 @BOND 1 10 11 ar 2 11 12 ar 3 10 15 ar 4 14 15 ar 5 13 14 ar 6 12 13 ar 7 1 2 1 8 1 24 1 9 2 3 1 10 3 4 1 11 4 5 am 12 4 23 2 13 5 7 1 14 7 8 1 15 8 23 1 16 23 24 1 17 8 9 2 18 9 10 1 19 12 18 1 20 18 19 1 21 19 20 1 22 20 22 ar 23 20 21 ar 24 13 17 1 25 15 16 1 26 5 6 2 27 1 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 11 31 1 34 14 32 1 35 19 33 1 36 19 34 1 37 24 35 1 38 24 36 1 @MOLECULE FDBD02870 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.7741 -0.3180 -0.5389 C.3 1 UNK1 -0.0172 2 C1 15.5372 -1.1728 -0.8104 C.3 1 UNK1 0.1932 3 C2 14.2929 -0.3241 -0.5290 C.2 1 UNK1 0.3477 4 O 13.5164 -0.4780 0.4035 O.2 1 UNK1 -0.2467 5 O1 14.1523 0.6256 -1.5034 O.3 1 UNK1 -0.4654 6 C3 13.0042 1.4601 -1.3433 C.3 1 UNK1 0.0818 7 O2 15.6621 -2.3158 0.0354 O.3 1 UNK1 -0.4779 8 C4 15.1232 -3.4801 -0.4349 C.ar 1 UNK1 0.1223 9 C5 13.8809 -3.5881 -1.0520 C.ar 1 UNK1 -0.0193 10 C6 13.3799 -4.8483 -1.3962 C.ar 1 UNK1 -0.0506 11 C7 14.1102 -6.0153 -1.1140 C.ar 1 UNK1 -0.0174 12 C8 13.6015 -7.2908 -1.4026 C.ar 1 UNK1 -0.0506 13 C9 14.3286 -8.4371 -1.0703 C.ar 1 UNK1 -0.0187 14 C10 15.5786 -8.3270 -0.4622 C.ar 1 UNK1 0.1291 15 C11 16.1214 -7.0621 -0.2256 C.ar 1 UNK1 -0.0115 16 C12 15.3795 -5.9020 -0.5071 C.ar 1 UNK1 -0.0110 17 C13 15.8676 -4.6312 -0.1699 C.ar 1 UNK1 -0.0121 18 O3 16.2101 -9.5195 -0.1857 O.3 1 UNK1 -0.4545 19 C14 17.1494 -9.5919 0.8190 C.ar 1 UNK1 0.1467 20 C15 16.9627 -8.9949 2.0713 C.ar 1 UNK1 -0.0173 21 C16 17.9417 -9.1126 3.0629 C.ar 1 UNK1 -0.0466 22 C17 19.1017 -9.8671 2.8350 C.ar 1 UNK1 0.0564 23 C18 19.2594 -10.5077 1.5954 C.ar 1 UNK1 -0.0282 24 C19 18.2889 -10.3738 0.5976 C.ar 1 UNK1 0.0837 25 Cl 18.5399 -11.1967 -0.9001 Cl 1 UNK1 -0.0797 26 C20 20.1689 -10.0092 3.8934 C.3 1 UNK1 0.4175 27 F 20.3807 -11.3067 4.2454 F 1 UNK1 -0.1659 28 F1 21.3742 -9.5309 3.4793 F 1 UNK1 -0.1659 29 F2 19.8815 -9.3492 5.0489 F 1 UNK1 -0.1659 30 H 16.7404 0.5615 -1.1473 H 1 UNK1 0.0271 31 H1 17.6542 -0.8798 -0.7726 H 1 UNK1 0.0271 32 H2 16.7939 -0.0371 0.4934 H 1 UNK1 0.0271 33 H3 15.4469 -1.5048 -1.8236 H 1 UNK1 0.0849 34 H4 12.9667 2.1721 -2.1412 H 1 UNK1 0.0661 35 H5 13.0657 1.9757 -0.4078 H 1 UNK1 0.0661 36 H6 12.1201 0.8576 -1.3610 H 1 UNK1 0.0661 37 H7 13.3297 -2.7397 -1.2556 H 1 UNK1 0.0654 38 H8 12.4625 -4.9217 -1.8632 H 1 UNK1 0.0625 39 H9 12.6830 -7.3832 -1.8640 H 1 UNK1 0.0625 40 H10 13.9383 -9.3700 -1.2761 H 1 UNK1 0.0654 41 H11 17.0753 -6.9785 0.1592 H 1 UNK1 0.0660 42 H12 16.7918 -4.5455 0.2813 H 1 UNK1 0.0660 43 H13 16.0982 -8.4652 2.2637 H 1 UNK1 0.0655 44 H14 17.8094 -8.6399 3.9707 H 1 UNK1 0.0624 45 H15 20.0985 -11.0821 1.4193 H 1 UNK1 0.0639 @BOND 1 8 9 ar 2 8 17 ar 3 9 10 ar 4 10 11 ar 5 11 12 ar 6 11 16 ar 7 12 13 ar 8 13 14 ar 9 14 15 ar 10 15 16 ar 11 16 17 ar 12 19 20 ar 13 20 21 ar 14 19 24 ar 15 23 24 ar 16 22 23 ar 17 21 22 ar 18 7 8 1 19 14 18 1 20 18 19 1 21 22 26 1 22 26 29 1 23 26 28 1 24 26 27 1 25 24 25 1 26 2 3 1 27 3 5 1 28 5 6 1 29 3 4 2 30 2 7 1 31 2 1 1 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 9 37 1 40 10 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 17 42 1 45 20 43 1 46 21 44 1 47 23 45 1 @MOLECULE FDBD02871 83 84 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.4599 -2.5823 6.1531 C.3 1 UNK1 -0.0347 2 C1 12.1278 -2.1103 5.6564 C.2 1 UNK1 0.0109 3 C2 11.0682 -2.9212 5.5194 C.2 1 UNK1 -0.0540 4 C3 9.6974 -2.5565 5.2269 C.2 1 UNK1 -0.0627 5 C4 8.8115 -3.4978 4.8612 C.2 1 UNK1 -0.0518 6 C5 7.3083 -3.3718 4.9424 C.3 1 UNK1 0.1175 7 C6 6.6159 -3.1627 3.5526 C.3 1 UNK1 0.1551 8 C7 6.5163 -1.6909 3.1594 C.2 1 UNK1 -0.0334 9 C8 7.0016 -1.0814 2.0562 C.2 1 UNK1 -0.0761 10 C9 7.7711 -1.5342 0.8230 C.3 1 UNK1 0.0033 11 C10 8.6960 -2.7384 0.9802 C.3 1 UNK1 -0.0565 12 C11 8.4853 -0.3185 0.1066 C.3 1 UNK1 0.0903 13 C12 9.7211 0.2889 0.8830 C.3 1 UNK1 0.0853 14 C13 10.2263 1.6004 0.2250 C.3 1 UNK1 -0.0189 15 C14 11.2281 2.5079 0.9955 C.3 1 UNK1 -0.0108 16 C15 12.6071 1.8813 1.2014 C.3 1 UNK1 -0.0597 17 C16 10.6746 3.3064 2.2310 C.3 1 UNK1 0.0896 18 C17 11.3591 3.0771 3.5670 C.2 1 UNK1 0.0337 19 C18 12.2515 3.9596 4.0490 C.2 1 UNK1 -0.0055 20 C19 12.9631 3.7670 5.3259 C.2 1 UNK1 0.1816 21 O 13.6856 4.6419 5.7807 O.2 1 UNK1 -0.2878 22 C20 12.8124 2.4695 5.9862 C.2 1 UNK1 0.0143 23 C21 11.9532 1.5496 5.5337 C.2 1 UNK1 0.1182 24 C22 11.0175 1.8913 4.3917 C.2 1 UNK1 0.2101 25 O1 10.0168 1.2141 4.1776 O.2 1 UNK1 -0.2853 26 N 11.9043 0.2990 6.1178 N.2 1 UNK1 -0.2094 27 C23 12.0844 -0.6804 5.2984 C.2 1 UNK1 0.2159 28 O2 12.3882 -0.5161 3.9927 O.2 1 UNK1 -0.4922 29 O3 9.2480 3.2360 2.2738 O.3 1 UNK1 -0.3748 30 C24 8.6336 4.0826 3.2353 C.3 1 UNK1 0.0372 31 O4 10.7803 -0.6699 1.0719 O.3 1 UNK1 -0.3772 32 C25 11.4631 -1.1143 -0.0932 C.3 1 UNK1 0.0369 33 O5 7.5218 0.7373 -0.1235 O.3 1 UNK1 -0.3766 34 C26 6.6680 0.5377 -1.2392 C.3 1 UNK1 0.0369 35 C27 5.6781 -0.8377 4.1005 C.3 1 UNK1 -0.0402 36 O6 5.2368 -3.6387 3.5526 O.2 1 UNK1 -0.4394 37 C28 5.0040 -4.9092 3.1788 C.2 1 UNK1 0.3812 38 N1 5.7031 -5.9421 3.4334 N.2 1 UNK1 -0.2328 39 O7 3.8704 -4.9776 2.4744 O.2 1 UNK1 -0.4659 40 O8 6.8342 -4.6111 5.5187 O.3 1 UNK1 -0.3717 41 C29 7.2014 -4.7935 6.8836 C.3 1 UNK1 0.0374 42 H 13.4038 -3.6245 6.3888 H 1 UNK1 0.0279 43 H1 13.7288 -2.0321 7.0306 H 1 UNK1 0.0279 44 H2 14.1986 -2.4274 5.3947 H 1 UNK1 0.0279 45 H3 11.2525 -3.9298 5.6370 H 1 UNK1 0.0622 46 H4 9.4004 -1.5708 5.2996 H 1 UNK1 0.0615 47 H5 9.1908 -4.3840 4.4928 H 1 UNK1 0.0599 48 H6 7.0666 -2.5068 5.5241 H 1 UNK1 0.0681 49 H7 7.2324 -3.7095 2.8701 H 1 UNK1 0.0812 50 H8 6.8040 -0.0685 2.0469 H 1 UNK1 0.0576 51 H9 7.0042 -1.9194 0.1840 H 1 UNK1 0.0366 52 H10 9.5195 -2.4757 1.6109 H 1 UNK1 0.0236 53 H11 9.0627 -3.0343 0.0195 H 1 UNK1 0.0236 54 H12 8.1541 -3.5493 1.4204 H 1 UNK1 0.0236 55 H13 8.8750 -0.7192 -0.8058 H 1 UNK1 0.0627 56 H14 9.3730 0.5442 1.8621 H 1 UNK1 0.0622 57 H15 9.3627 2.1969 0.0170 H 1 UNK1 0.0294 58 H16 10.7930 1.2577 -0.6154 H 1 UNK1 0.0294 59 H17 11.3822 3.3039 0.2973 H 1 UNK1 0.0327 60 H18 12.5303 1.0699 1.8947 H 1 UNK1 0.0233 61 H19 13.2796 2.6183 1.5880 H 1 UNK1 0.0233 62 H20 12.9767 1.5171 0.2656 H 1 UNK1 0.0233 63 H21 10.9552 4.3236 2.0534 H 1 UNK1 0.0650 64 H22 12.4475 4.8111 3.4999 H 1 UNK1 0.0660 65 H23 13.3824 2.2594 6.8205 H 1 UNK1 0.0678 66 H24 12.5084 -1.2645 3.4419 H 1 UNK1 0.2937 67 H25 7.5715 3.9600 3.1917 H 1 UNK1 0.0524 68 H26 8.8839 5.1015 3.0252 H 1 UNK1 0.0524 69 H27 8.9826 3.8239 4.2131 H 1 UNK1 0.0524 70 H28 12.2198 -1.8184 0.1836 H 1 UNK1 0.0524 71 H29 11.9164 -0.2773 -0.5820 H 1 UNK1 0.0524 72 H30 10.7671 -1.5816 -0.7581 H 1 UNK1 0.0524 73 H31 5.9957 1.3656 -1.3265 H 1 UNK1 0.0524 74 H32 6.1079 -0.3637 -1.1029 H 1 UNK1 0.0524 75 H33 7.2566 0.4608 -2.1295 H 1 UNK1 0.0524 76 H34 5.3557 -1.4325 4.9294 H 1 UNK1 0.0276 77 H35 4.8236 -0.4631 3.5766 H 1 UNK1 0.0276 78 H36 6.2656 -0.0176 4.4571 H 1 UNK1 0.0276 79 H37 6.5337 -5.8580 3.9552 H 1 UNK1 0.1931 80 H38 3.3775 -4.1993 2.3033 H 1 UNK1 0.2969 81 H39 6.8157 -5.7277 7.2349 H 1 UNK1 0.0524 82 H40 6.7962 -3.9966 7.4715 H 1 UNK1 0.0524 83 H41 8.2680 -4.7932 6.9691 H 1 UNK1 0.0524 @BOND 1 19 20 1 2 20 22 1 3 18 19 2 4 18 24 1 5 23 24 1 6 22 23 2 7 1 2 1 8 2 3 2 9 3 4 1 10 4 5 2 11 5 6 1 12 6 40 1 13 40 41 1 14 6 7 1 15 36 37 1 16 37 39 1 17 37 38 2 18 7 8 1 19 8 35 1 20 8 9 2 21 9 10 1 22 10 12 1 23 33 34 1 24 12 13 1 25 31 32 1 26 13 14 1 27 14 15 1 28 15 17 1 29 29 30 1 30 17 18 1 31 23 26 1 32 20 21 2 33 24 25 2 34 2 27 1 35 27 28 1 36 26 27 2 37 7 36 1 38 10 11 1 39 12 33 1 40 13 31 1 41 15 16 1 42 17 29 1 43 1 42 1 44 1 43 1 45 1 44 1 46 3 45 1 47 4 46 1 48 5 47 1 49 6 48 1 50 7 49 1 51 9 50 1 52 10 51 1 53 11 52 1 54 11 53 1 55 11 54 1 56 12 55 1 57 13 56 1 58 14 57 1 59 14 58 1 60 15 59 1 61 16 60 1 62 16 61 1 63 16 62 1 64 17 63 1 65 19 64 1 66 22 65 1 67 28 66 1 68 30 67 1 69 30 68 1 70 30 69 1 71 32 70 1 72 32 71 1 73 32 72 1 74 34 73 1 75 34 74 1 76 34 75 1 77 35 76 1 78 35 77 1 79 35 78 1 80 38 79 1 81 39 80 1 82 41 81 1 83 41 82 1 84 41 83 1 @MOLECULE FDBD02872 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3507 -4.1644 -0.7745 C.3 1 UNK1 -0.0234 2 C1 5.2121 -2.7893 -0.1698 C.2 1 UNK1 0.0522 3 N 4.4146 -2.5049 0.8134 N.2 1 UNK1 -0.0839 4 O 3.7079 -3.6411 1.2480 O.3 1 UNK1 -0.3095 5 C2 2.8402 -3.3077 2.2713 C.2 1 UNK1 0.4161 6 O1 2.6680 -2.1851 2.7361 O.2 1 UNK1 -0.2399 7 C3 2.0752 -4.5784 2.6856 C.3 1 UNK1 0.3447 8 O2 3.0571 -5.5756 3.0094 O.3 1 UNK1 -0.4442 9 C4 2.7823 -6.8000 2.4616 C.ar 1 UNK1 0.1290 10 C5 3.7879 -7.3276 1.6459 C.ar 1 UNK1 -0.0195 11 C6 3.6212 -8.5692 1.0377 C.ar 1 UNK1 -0.0583 12 C7 2.4537 -9.2929 1.2571 C.ar 1 UNK1 -0.0613 13 C8 1.4635 -8.7828 2.0999 C.ar 1 UNK1 -0.0548 14 C9 1.6203 -7.5382 2.7374 C.ar 1 UNK1 -0.0011 15 C10 0.5104 -7.0552 3.6463 C.3 1 UNK1 0.0045 16 C11 0.9604 -6.3310 4.8908 C.ar 1 UNK1 -0.0011 17 C12 1.1080 -7.0235 6.1020 C.ar 1 UNK1 -0.0548 18 C13 1.4972 -6.3497 7.2625 C.ar 1 UNK1 -0.0613 19 C14 1.7414 -4.9780 7.2273 C.ar 1 UNK1 -0.0583 20 C15 1.6139 -4.2812 6.0280 C.ar 1 UNK1 -0.0195 21 C16 1.2535 -4.9614 4.8652 C.ar 1 UNK1 0.1290 22 O3 1.1449 -4.2185 3.7257 O.3 1 UNK1 -0.4442 23 C17 6.0652 -1.6873 -0.7409 C.3 1 UNK1 -0.0234 24 H 6.0692 -4.1348 -1.5668 H 1 UNK1 0.0290 25 H1 4.4049 -4.4805 -1.1624 H 1 UNK1 0.0290 26 H2 5.6763 -4.8532 -0.0232 H 1 UNK1 0.0290 27 H3 1.4689 -5.0100 1.9168 H 1 UNK1 0.1335 28 H4 4.6581 -6.7942 1.4938 H 1 UNK1 0.0654 29 H5 4.3605 -8.9507 0.4270 H 1 UNK1 0.0619 30 H6 2.3191 -10.2069 0.7971 H 1 UNK1 0.0618 31 H7 0.6018 -9.3283 2.2578 H 1 UNK1 0.0622 32 H8 -0.0621 -7.9069 3.9491 H 1 UNK1 0.0364 33 H9 -0.0473 -6.3419 3.0762 H 1 UNK1 0.0364 34 H10 0.9276 -8.0390 6.1361 H 1 UNK1 0.0622 35 H11 1.6041 -6.8690 8.1479 H 1 UNK1 0.0618 36 H12 2.0162 -4.4795 8.0881 H 1 UNK1 0.0619 37 H13 1.7857 -3.2640 6.0000 H 1 UNK1 0.0654 38 H14 6.6633 -2.0762 -1.5383 H 1 UNK1 0.0290 39 H15 6.7022 -1.2962 0.0247 H 1 UNK1 0.0290 40 H16 5.4362 -0.9067 -1.1148 H 1 UNK1 0.0290 @BOND 1 11 12 ar 2 10 11 ar 3 12 13 ar 4 13 14 ar 5 14 15 1 6 9 14 ar 7 15 16 1 8 16 17 ar 9 16 21 ar 10 17 18 ar 11 18 19 ar 12 19 20 ar 13 20 21 ar 14 21 22 1 15 7 22 1 16 7 8 1 17 8 9 1 18 9 10 ar 19 1 2 1 20 2 23 1 21 2 3 2 22 3 4 1 23 4 5 1 24 5 7 1 25 5 6 2 26 1 24 1 27 1 25 1 28 1 26 1 29 7 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @MOLECULE FDBD02873 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8980 0.6092 2.1522 C.3 1 UNK1 -0.0640 2 C1 4.6388 0.0615 1.4823 C.3 1 UNK1 -0.0359 3 C2 4.2631 0.7217 0.1344 C.3 1 UNK1 0.0988 4 C3 2.9416 0.1274 -0.3859 C.3 1 UNK1 0.0025 5 C4 2.4074 0.6809 -1.6988 C.3 1 UNK1 0.1190 6 C5 0.9585 1.1591 -1.7260 C.3 1 UNK1 0.0821 7 O 2.0514 2.0732 -1.6427 O.3 1 UNK1 -0.3632 8 C6 2.9766 0.1565 -3.0023 C.ar 1 UNK1 -0.0123 9 C7 2.7514 -1.1694 -3.4158 C.ar 1 UNK1 -0.0557 10 C8 3.2621 -1.6575 -4.6223 C.ar 1 UNK1 -0.0600 11 C9 4.0150 -0.8253 -5.4465 C.ar 1 UNK1 -0.0434 12 C10 4.2444 0.4914 -5.0623 C.ar 1 UNK1 0.0413 13 C11 3.7245 0.9798 -3.8632 C.ar 1 UNK1 -0.0374 14 Cl 5.1751 1.5291 -6.0714 Cl 1 UNK1 -0.0835 15 C12 4.1885 2.2362 0.2962 C.2 1 UNK1 0.1775 16 O1 3.4582 2.8612 1.0444 O.2 1 UNK1 -0.2910 17 C13 5.2148 2.8447 -0.5526 C.ar 1 UNK1 0.0289 18 C14 5.5272 4.1836 -0.6961 C.ar 1 UNK1 -0.0506 19 C15 6.5925 4.5098 -1.5413 C.ar 1 UNK1 -0.0611 20 C16 7.3135 3.5056 -2.2169 C.ar 1 UNK1 -0.0611 21 C17 6.9809 2.1570 -2.0596 C.ar 1 UNK1 -0.0506 22 C18 5.9255 1.8556 -1.2188 C.ar 1 UNK1 0.0289 23 C19 5.3995 0.5365 -0.8629 C.2 1 UNK1 0.1775 24 O2 5.8469 -0.5141 -1.2811 O.2 1 UNK1 -0.2910 25 H 6.0681 0.0887 3.0714 H 1 UNK1 0.0230 26 H1 5.7708 1.6528 2.3515 H 1 UNK1 0.0230 27 H2 6.7369 0.4698 1.5028 H 1 UNK1 0.0230 28 H3 3.8197 0.1990 2.1568 H 1 UNK1 0.0276 29 H4 4.8457 -0.9646 1.2603 H 1 UNK1 0.0276 30 H5 2.1954 0.2941 0.3626 H 1 UNK1 0.0311 31 H6 3.1576 -0.9016 -0.5844 H 1 UNK1 0.0311 32 H7 0.3217 1.0005 -0.8809 H 1 UNK1 0.0592 33 H8 0.1187 1.0250 -2.3753 H 1 UNK1 0.0592 34 H9 2.1957 -1.7969 -2.8138 H 1 UNK1 0.0621 35 H10 3.0811 -2.6343 -4.9019 H 1 UNK1 0.0618 36 H11 4.3996 -1.1826 -6.3350 H 1 UNK1 0.0632 37 H12 3.8920 1.9643 -3.6029 H 1 UNK1 0.0636 38 H13 4.9947 4.9144 -0.1986 H 1 UNK1 0.0625 39 H14 6.8540 5.4995 -1.6719 H 1 UNK1 0.0618 40 H15 8.0966 3.7688 -2.8354 H 1 UNK1 0.0618 41 H16 7.5028 1.4152 -2.5519 H 1 UNK1 0.0625 @BOND 1 19 20 ar 2 18 19 ar 3 20 21 ar 4 21 22 ar 5 22 23 1 6 17 22 ar 7 3 23 1 8 3 15 1 9 15 17 1 10 17 18 ar 11 9 10 ar 12 10 11 ar 13 8 9 ar 14 8 13 ar 15 12 13 ar 16 11 12 ar 17 5 7 1 18 5 6 1 19 6 7 1 20 1 2 1 21 2 3 1 22 15 16 2 23 3 4 1 24 4 5 1 25 5 8 1 26 12 14 1 27 23 24 2 28 1 25 1 29 1 26 1 30 1 27 1 31 2 28 1 32 2 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 @MOLECULE FDBD02874 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9359 -7.6781 -1.9408 C.3 1 UNK1 -0.0397 2 C1 8.2420 -8.5774 -0.9604 C.ar 1 UNK1 -0.0498 3 C2 8.9711 -9.4485 -0.1418 C.ar 1 UNK1 -0.0588 4 C3 8.3158 -10.2831 0.7652 C.ar 1 UNK1 -0.0608 5 C4 6.9263 -10.2417 0.8753 C.ar 1 UNK1 -0.0509 6 C5 6.1873 -9.3570 0.0833 C.ar 1 UNK1 0.0225 7 C6 6.8445 -8.5434 -0.8494 C.ar 1 UNK1 -0.0480 8 C7 4.7092 -9.3380 0.2352 C.2 1 UNK1 0.1932 9 O 4.1229 -10.3788 0.5224 O.2 1 UNK1 -0.2867 10 C8 3.9223 -8.0902 0.0522 C.ar 1 UNK1 0.0227 11 C9 4.4285 -6.8389 0.4139 C.ar 1 UNK1 -0.0474 12 C10 3.6581 -5.6870 0.2226 C.ar 1 UNK1 -0.0190 13 C11 2.3696 -5.7750 -0.3138 C.ar 1 UNK1 0.1230 14 C12 1.8423 -7.0358 -0.6491 C.ar 1 UNK1 -0.0081 15 C13 0.4452 -7.1674 -1.1910 C.3 1 UNK1 -0.0362 16 C14 2.6232 -8.1873 -0.4566 C.ar 1 UNK1 -0.0445 17 O1 1.5412 -4.7065 -0.5365 O.3 1 UNK1 -0.4948 18 C15 2.0679 -3.4081 -0.2967 C.3 1 UNK1 0.0788 19 H 9.9923 -7.8398 -1.8873 H 1 UNK1 0.0278 20 H1 8.7189 -6.6574 -1.7040 H 1 UNK1 0.0278 21 H2 8.5914 -7.8957 -2.9302 H 1 UNK1 0.0278 22 H3 10.0006 -9.4737 -0.2095 H 1 UNK1 0.0620 23 H4 8.8604 -10.9316 1.3550 H 1 UNK1 0.0618 24 H5 6.4430 -10.8642 1.5416 H 1 UNK1 0.0625 25 H6 6.2967 -7.9155 -1.4582 H 1 UNK1 0.0627 26 H7 5.3730 -6.7644 0.8231 H 1 UNK1 0.0626 27 H8 4.0437 -4.7648 0.4794 H 1 UNK1 0.0654 28 H9 0.2326 -8.1984 -1.3826 H 1 UNK1 0.0279 29 H10 0.3617 -6.6109 -2.1011 H 1 UNK1 0.0279 30 H11 -0.2525 -6.7865 -0.4748 H 1 UNK1 0.0279 31 H12 2.2347 -9.1137 -0.6928 H 1 UNK1 0.0628 32 H13 1.3188 -2.6744 -0.5096 H 1 UNK1 0.0660 33 H14 2.9163 -3.2452 -0.9280 H 1 UNK1 0.0660 34 H15 2.3651 -3.3274 0.7280 H 1 UNK1 0.0660 @BOND 1 3 4 ar 2 4 5 ar 3 2 3 ar 4 2 7 ar 5 6 7 ar 6 5 6 ar 7 11 12 ar 8 12 13 ar 9 10 11 ar 10 10 16 ar 11 14 16 ar 12 13 14 ar 13 1 2 1 14 6 8 1 15 8 10 1 16 13 17 1 17 17 18 1 18 14 15 1 19 8 9 2 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 7 25 1 27 11 26 1 28 12 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE FDBD02875 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0162 -0.0939 -0.0143 C.3 1 UNK1 0.0382 2 N 2.4796 -0.1081 0.0453 N.2 1 UNK1 -0.2379 3 C1 3.0131 0.1352 -0.9717 C.1 1 UNK1 0.0355 4 S 3.7507 0.4636 -2.3439 S.2 1 UNK1 0.0203 5 H 0.6177 -0.3249 0.9515 H 1 UNK1 0.0480 6 H1 0.6810 -0.8229 -0.7222 H 1 UNK1 0.0480 7 H2 0.6809 0.8765 -0.3157 H 1 UNK1 0.0480 @BOND 1 1 2 1 2 2 3 2 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBD02876 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4172 -1.3883 0.2089 C.2 1 UNK1 0.1036 2 C1 -1.3526 -0.4339 0.0519 C.2 1 UNK1 0.0786 3 C2 -1.0369 1.0449 -0.1385 C.3 1 UNK1 0.1904 4 C3 0.4448 1.3758 0.2673 C.3 1 UNK1 0.1952 5 C4 1.4532 0.3383 -0.2881 C.3 1 UNK1 0.2162 6 C5 1.0497 -1.0681 0.1588 C.2 1 UNK1 0.2139 7 O 1.8694 -1.9505 0.4148 O.2 1 UNK1 -0.2878 8 Cl 1.5723 0.2615 -2.0861 Cl 1 UNK1 -0.0889 9 Cl1 3.1525 0.6549 0.2799 Cl 1 UNK1 -0.0889 10 Cl2 0.5814 1.3562 2.1230 Cl 1 UNK1 -0.0937 11 Cl3 0.9027 3.0768 -0.2015 Cl 1 UNK1 -0.0937 12 Cl4 -2.2064 2.0873 0.8054 Cl 1 UNK1 -0.0915 13 Cl5 -1.4106 1.4346 -1.8795 Cl 1 UNK1 -0.0915 14 Cl6 -3.0501 -0.8754 0.0080 Cl 1 UNK1 -0.0834 15 Cl7 -0.8037 -3.0633 0.4433 Cl 1 UNK1 -0.0785 @BOND 1 4 5 1 2 3 4 1 3 5 6 1 4 1 6 1 5 1 2 2 6 2 3 1 7 1 15 1 8 2 14 1 9 3 13 1 10 3 12 1 11 4 11 1 12 4 10 1 13 5 9 1 14 5 8 1 15 6 7 2 @MOLECULE FDBD02877 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9793 -0.8028 1.3006 C.3 1 UNK1 -0.0063 2 C1 2.1873 -0.1928 0.6467 C.2 1 UNK1 0.1048 3 C2 2.2957 1.0869 0.2374 C.2 1 UNK1 0.0202 4 C3 1.1925 2.0496 0.3889 C.ar 1 UNK1 -0.0145 5 C4 0.2097 2.1671 -0.6018 C.ar 1 UNK1 -0.0539 6 C5 -0.8498 3.0614 -0.4371 C.ar 1 UNK1 -0.0612 7 C6 -0.9343 3.8398 0.7177 C.ar 1 UNK1 -0.0617 8 C7 0.0419 3.7302 1.7069 C.ar 1 UNK1 -0.0612 9 C8 1.1038 2.8392 1.5433 C.ar 1 UNK1 -0.0539 10 C9 3.6203 1.5605 -0.2821 C.2 1 UNK1 -0.0682 11 O 3.7735 2.7334 -0.6114 O.3 1 UNK1 -0.8173 12 N 4.6375 0.6044 -0.3080 N.pl3 1 UNK1 -0.3062 13 C10 4.1804 -0.7564 -0.4687 C.3 1 UNK1 0.1555 14 O1 3.2206 -1.0984 0.5268 O.2 1 UNK1 -0.4773 15 C11 6.0015 0.9996 -0.7875 C.3 1 UNK1 0.0560 16 C12 7.0401 -0.1433 -0.6326 C.3 1 UNK1 -0.0396 17 C13 5.9260 1.3362 -2.2974 C.3 1 UNK1 -0.0396 18 C14 6.5719 2.1513 0.0796 C.ar 1 UNK1 -0.0217 19 C15 7.4033 3.1528 -0.4538 C.ar 1 UNK1 -0.0381 20 C16 7.9095 4.1729 0.3588 C.ar 1 UNK1 0.0427 21 C17 7.6029 4.2254 1.7133 C.ar 1 UNK1 -0.0250 22 C18 6.7941 3.2364 2.2588 C.ar 1 UNK1 0.0427 23 C19 6.2973 2.2029 1.4625 C.ar 1 UNK1 -0.0381 24 Cl 6.4022 3.2829 3.9343 Cl 1 UNK1 -0.0835 25 Cl1 8.9360 5.3731 -0.3281 Cl 1 UNK1 -0.0835 26 H 1.1733 -1.8323 1.5183 H 1 UNK1 0.0308 27 H1 0.1409 -0.7298 0.6397 H 1 UNK1 0.0308 28 H2 0.7637 -0.2806 2.2093 H 1 UNK1 0.0308 29 H3 0.2687 1.5910 -1.4560 H 1 UNK1 0.0624 30 H4 -1.5711 3.1467 -1.1702 H 1 UNK1 0.0618 31 H5 -1.7203 4.4974 0.8397 H 1 UNK1 0.0618 32 H6 -0.0206 4.3077 2.5599 H 1 UNK1 0.0618 33 H7 1.8268 2.7616 2.2756 H 1 UNK1 0.0624 34 H8 5.0177 -1.4177 -0.3880 H 1 UNK1 0.0913 35 H9 3.7189 -0.8475 -1.4298 H 1 UNK1 0.0913 36 H10 7.1256 -0.4100 0.4001 H 1 UNK1 0.0253 37 H11 7.9909 0.1872 -0.9956 H 1 UNK1 0.0253 38 H12 6.7198 -0.9950 -1.1955 H 1 UNK1 0.0253 39 H13 5.2181 2.1235 -2.4523 H 1 UNK1 0.0253 40 H14 5.6183 0.4677 -2.8415 H 1 UNK1 0.0253 41 H15 6.8894 1.6499 -2.6415 H 1 UNK1 0.0253 42 H16 7.6429 3.1348 -1.4574 H 1 UNK1 0.0635 43 H17 7.9703 4.9872 2.3046 H 1 UNK1 0.0647 44 H18 5.7193 1.4641 1.8928 H 1 UNK1 0.0635 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 18 23 ar 8 18 19 ar 9 22 23 ar 10 21 22 ar 11 20 21 ar 12 19 20 ar 13 12 13 1 14 10 12 1 15 13 14 1 16 2 14 2 17 2 3 0 18 3 10 2 19 1 2 1 20 12 15 1 21 15 18 1 22 20 25 1 23 22 24 1 24 15 17 1 25 15 16 1 26 10 11 0 27 3 4 1 28 1 26 1 29 1 27 1 30 1 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 13 34 1 37 13 35 1 38 16 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 21 43 1 46 23 44 1 @MOLECULE FDBD02878 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1552 2.2625 0.6627 C.3 1 UNK1 -0.0653 2 C1 3.8552 0.8455 1.1242 C.3 1 UNK1 -0.0559 3 C2 5.1199 -0.0144 1.1590 C.3 1 UNK1 -0.0533 4 C3 4.8089 -1.4297 1.6495 C.3 1 UNK1 -0.0531 5 C4 6.0098 -2.3793 1.5941 C.3 1 UNK1 -0.0530 6 C5 7.1465 -1.9806 2.5391 C.3 1 UNK1 -0.0527 7 C6 8.3041 -2.9836 2.5382 C.3 1 UNK1 -0.0480 8 C7 7.9512 -4.3127 3.2014 C.3 1 UNK1 -0.0132 9 C8 9.1472 -5.2233 3.2250 C.2 1 UNK1 0.0417 10 O 9.8295 -5.5491 2.2685 O.co2 1 UNK1 -0.5498 11 O1 9.4203 -5.6946 4.4555 O.co2 1 UNK1 -0.5498 12 H 3.2500 2.8329 0.6508 H 1 UNK1 0.0230 13 H1 4.5730 2.2360 -0.3220 H 1 UNK1 0.0230 14 H2 4.8538 2.7160 1.3344 H 1 UNK1 0.0230 15 H3 3.1522 0.4022 0.4503 H 1 UNK1 0.0263 16 H4 3.4556 0.8937 2.1156 H 1 UNK1 0.0263 17 H5 5.8310 0.4362 1.8194 H 1 UNK1 0.0265 18 H6 5.5160 -0.0774 0.1670 H 1 UNK1 0.0265 19 H7 4.0294 -1.8351 1.0388 H 1 UNK1 0.0265 20 H8 4.5223 -1.3482 2.6772 H 1 UNK1 0.0265 21 H9 6.3886 -2.3886 0.5934 H 1 UNK1 0.0265 22 H10 5.6643 -3.3429 1.9057 H 1 UNK1 0.0265 23 H11 6.7557 -1.9117 3.5328 H 1 UNK1 0.0265 24 H12 7.5340 -1.0438 2.1968 H 1 UNK1 0.0265 25 H13 9.1294 -2.5503 3.0636 H 1 UNK1 0.0269 26 H14 8.5421 -3.1924 1.5161 H 1 UNK1 0.0269 27 H15 7.1622 -4.7819 2.6517 H 1 UNK1 0.0325 28 H16 7.6391 -4.1253 4.2075 H 1 UNK1 0.0325 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 11 ar 10 9 10 ar 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 @MOLECULE FDBD02879 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6921 1.2203 -0.0003 C.ar 1 UNK1 0.0806 2 C1 0.7180 1.2284 0.0003 C.ar 1 UNK1 0.0826 3 C2 1.4225 0.0133 0.0004 C.ar 1 UNK1 0.1035 4 C3 0.7181 -1.1977 0.0013 C.ar 1 UNK1 0.1563 5 C4 -0.6823 -1.2092 0.0004 C.ar 1 UNK1 0.1035 6 C5 -1.3942 -0.0006 0.0005 C.ar 1 UNK1 0.0826 7 Cl -3.1334 -0.0233 0.0001 Cl 1 UNK1 -0.0804 8 Cl1 -1.4817 -2.7510 0.0014 Cl 1 UNK1 -0.0781 9 O 1.4202 -2.3803 0.0013 O.3 1 UNK1 -0.5038 10 Cl2 3.1586 -0.0267 0.0005 Cl 1 UNK1 -0.0781 11 Cl3 1.5879 2.7368 -0.0006 Cl 1 UNK1 -0.0804 12 Cl4 -1.5713 2.7255 -0.0007 Cl 1 UNK1 -0.0804 13 H 0.9616 -3.1974 0.0019 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 1 12 1 8 2 11 1 9 3 10 1 10 4 9 1 11 5 8 1 12 6 7 1 13 9 13 1 @MOLECULE FDBD02880 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5263 -0.3599 0.1966 C.3 1 UNK1 -0.0401 2 C1 5.4330 1.1147 -0.1000 C.2 1 UNK1 -0.0281 3 C2 4.9282 1.6246 -1.2398 C.2 1 UNK1 0.1943 4 C3 4.3266 0.8682 -2.3520 C.2 1 UNK1 0.2953 5 O 4.1268 -0.3335 -2.3703 O.2 1 UNK1 -0.2657 6 N 4.0203 1.8257 -3.2715 N.am 1 UNK1 -0.1659 7 C4 3.4528 1.5787 -4.5566 C.ar 1 UNK1 0.0862 8 C5 3.5507 0.3067 -5.1539 C.ar 1 UNK1 0.0063 9 C6 3.0615 0.0551 -6.4447 C.ar 1 UNK1 0.1411 10 C7 2.3971 1.0768 -7.1328 C.ar 1 UNK1 0.0854 11 C8 2.2490 2.3305 -6.5497 C.ar 1 UNK1 -0.0027 12 C9 2.7693 2.5697 -5.2787 C.ar 1 UNK1 0.1468 13 F 2.4912 3.7595 -4.7302 F 1 UNK1 -0.2035 14 Cl 1.7390 0.8255 -8.7098 Cl 1 UNK1 -0.0797 15 O1 3.1495 -1.1631 -7.0626 O.3 1 UNK1 -0.4873 16 C10 4.2676 -1.9897 -6.7607 C.3 1 UNK1 0.1003 17 C11 3.8226 -3.2781 -6.0802 C.3 1 UNK1 -0.0158 18 C12 5.0009 -4.2073 -6.3158 C.3 1 UNK1 -0.0496 19 C13 5.4910 -3.8637 -7.7210 C.3 1 UNK1 -0.0496 20 C14 4.9016 -2.4942 -8.0568 C.3 1 UNK1 -0.0158 21 C15 4.4459 3.0483 -2.8027 C.2 1 UNK1 0.4196 22 O2 4.5230 4.1018 -3.4233 O.2 1 UNK1 -0.2250 23 O3 4.9198 2.9815 -1.5066 O.3 1 UNK1 -0.4056 24 C16 5.9680 1.9979 0.9984 C.3 1 UNK1 -0.0401 25 H 5.9626 -0.5024 1.1632 H 1 UNK1 0.0276 26 H1 6.1360 -0.8347 -0.5435 H 1 UNK1 0.0276 27 H2 4.5465 -0.7896 0.1807 H 1 UNK1 0.0276 28 H3 3.9947 -0.4618 -4.6273 H 1 UNK1 0.0674 29 H4 1.7553 3.0818 -7.0565 H 1 UNK1 0.0663 30 H5 4.9236 -1.4013 -6.1538 H 1 UNK1 0.0733 31 H6 2.9317 -3.6638 -6.5301 H 1 UNK1 0.0301 32 H7 3.5845 -3.1500 -5.0449 H 1 UNK1 0.0301 33 H8 5.7708 -4.0308 -5.5940 H 1 UNK1 0.0266 34 H9 4.7286 -5.2379 -6.2228 H 1 UNK1 0.0266 35 H10 6.5600 -3.8221 -7.7409 H 1 UNK1 0.0266 36 H11 5.1862 -4.6035 -8.4314 H 1 UNK1 0.0266 37 H12 5.6716 -1.8256 -8.3807 H 1 UNK1 0.0301 38 H13 4.1858 -2.5552 -8.8498 H 1 UNK1 0.0301 39 H14 6.3173 1.3899 1.8067 H 1 UNK1 0.0276 40 H15 5.1895 2.6433 1.3481 H 1 UNK1 0.0276 41 H16 6.7769 2.5873 0.6200 H 1 UNK1 0.0276 @BOND 1 7 8 ar 2 8 9 ar 3 7 12 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 3 23 1 8 3 4 1 9 21 23 1 10 6 21 am 11 4 6 am 12 16 20 1 13 16 17 1 14 19 20 1 15 18 19 1 16 17 18 1 17 1 2 1 18 2 24 1 19 2 3 2 20 21 22 2 21 6 7 1 22 9 15 1 23 15 16 1 24 10 14 1 25 12 13 1 26 4 5 2 27 1 25 1 28 1 26 1 29 1 27 1 30 8 28 1 31 11 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE FDBD02881 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1399 1.3460 0.5355 C.ar 1 LIG1 -0.0618 2 H -1.7267 2.1376 0.0879 H 1 LIG1 0.0618 3 C 0.1296 1.6243 1.0539 C.ar 1 LIG1 -0.0618 4 H 0.5257 2.6304 1.0050 H 1 LIG1 0.0618 5 C 0.8902 0.6004 1.6285 C.ar 1 LIG1 -0.0618 6 H 1.8763 0.8141 2.0204 H 1 LIG1 0.0618 7 C 0.3821 -0.7032 1.6835 C.ar 1 LIG1 -0.0618 8 H 0.9760 -1.4976 2.1165 H 1 LIG1 0.0618 9 C -0.8869 -0.9820 1.1632 C.ar 1 LIG1 -0.0618 10 H -1.2754 -1.9916 1.1960 H 1 LIG1 0.0618 11 C -1.6481 0.0431 0.5898 C.ar 1 LIG1 -0.0618 12 H -2.6273 -0.1729 0.1828 H 1 LIG1 0.0618 @BOND 1 1 11 ar 2 11 9 ar 3 9 7 ar 4 7 5 ar 5 5 3 ar 6 1 3 ar 7 1 2 1 8 11 12 1 9 9 10 1 10 7 8 1 11 5 6 1 12 3 4 1 @MOLECULE FDBD02882 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.6884 -1.8187 -1.4332 C.3 1 UNK1 -0.0639 2 C1 9.2237 -2.2407 -1.3566 C.3 1 UNK1 -0.0401 3 C2 9.0709 -3.5481 -0.5706 C.3 1 UNK1 0.0121 4 N 7.7081 -4.1792 -0.4703 N.pl3 1 UNK1 -0.3264 5 C3 6.5989 -3.1645 -0.5714 C.3 1 UNK1 0.0121 6 C4 5.2408 -3.6329 -1.0754 C.3 1 UNK1 -0.0401 7 C5 4.4006 -2.5117 -1.6760 C.3 1 UNK1 -0.0639 8 C6 7.5692 -5.2513 0.4806 C.ar 1 UNK1 0.0909 9 C7 8.4726 -5.5492 1.5526 C.ar 1 UNK1 0.1512 10 C8 8.2043 -6.4486 2.6115 C.ar 1 UNK1 -0.0026 11 C9 7.0958 -7.2732 2.5352 C.ar 1 UNK1 0.1175 12 C10 6.2040 -7.1262 1.4892 C.ar 1 UNK1 -0.0026 13 C11 6.4716 -6.1700 0.4723 C.ar 1 UNK1 0.1512 14 N1 5.7516 -6.4902 -0.7582 N.pl3 1 UNK1 0.0584 15 O 4.5160 -6.5868 -0.6727 O.2 1 UNK1 -0.1261 16 O1 6.4225 -6.7567 -1.7614 O.2 1 UNK1 -0.1261 17 S 7.0469 -8.7353 3.5647 S.O2 1 UNK1 0.1044 18 O2 7.6656 -8.3691 4.8203 O.2 1 UNK1 -0.1459 19 O3 5.6788 -9.2214 3.5160 O.2 1 UNK1 -0.1459 20 N2 8.0638 -9.8812 2.7433 N.2 1 UNK1 -0.1063 21 S1 9.1079 -9.3544 1.6383 S.3 1 UNK1 -0.0795 22 C12 10.6222 -9.5056 2.6193 C.3 1 UNK1 -0.0058 23 C13 9.3113 -10.9061 0.7390 C.3 1 UNK1 -0.0058 24 N3 9.9043 -5.2910 1.4852 N.pl3 1 UNK1 0.0584 25 O4 10.3805 -4.5330 2.3376 O.2 1 UNK1 -0.1261 26 O5 10.5545 -5.9396 0.6501 O.2 1 UNK1 -0.1261 27 H 10.7681 -0.9057 -1.9855 H 1 UNK1 0.0230 28 H1 11.2545 -2.5828 -1.9236 H 1 UNK1 0.0230 29 H2 11.0694 -1.6717 -0.4442 H 1 UNK1 0.0230 30 H3 8.8477 -2.3823 -2.3483 H 1 UNK1 0.0278 31 H4 8.6729 -1.4734 -0.8538 H 1 UNK1 0.0278 32 H5 9.4022 -3.3550 0.4283 H 1 UNK1 0.0464 33 H6 9.6430 -4.2562 -1.1329 H 1 UNK1 0.0464 34 H7 6.9339 -2.3927 -1.2324 H 1 UNK1 0.0464 35 H8 6.4185 -2.8664 0.4403 H 1 UNK1 0.0464 36 H9 4.7023 -4.0584 -0.2545 H 1 UNK1 0.0278 37 H10 5.4201 -4.3457 -1.8530 H 1 UNK1 0.0278 38 H11 4.1993 -1.7758 -0.9258 H 1 UNK1 0.0230 39 H12 3.4774 -2.9129 -2.0388 H 1 UNK1 0.0230 40 H13 4.9353 -2.0594 -2.4850 H 1 UNK1 0.0230 41 H14 8.8288 -6.4891 3.4321 H 1 UNK1 0.0661 42 H15 5.3512 -7.7058 1.4471 H 1 UNK1 0.0661 43 H16 10.7180 -8.6546 3.2608 H 1 UNK1 0.0350 44 H17 11.4674 -9.5561 1.9651 H 1 UNK1 0.0350 45 H18 10.5760 -10.3954 3.2117 H 1 UNK1 0.0350 46 H19 8.4913 -11.0374 0.0643 H 1 UNK1 0.0350 47 H20 9.3359 -11.7200 1.4331 H 1 UNK1 0.0350 48 H21 10.2273 -10.8807 0.1865 H 1 UNK1 0.0350 @BOND 1 8 13 ar 2 8 9 ar 3 12 13 ar 4 11 12 ar 5 10 11 ar 6 9 10 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 4 8 1 11 9 24 1 12 24 26 2 13 24 25 2 14 11 17 1 15 17 20 1 16 20 21 2 17 21 23 1 18 21 22 1 19 17 19 2 20 17 18 2 21 13 14 1 22 14 16 2 23 14 15 2 24 4 5 1 25 5 6 1 26 6 7 1 27 1 27 1 28 1 28 1 29 1 29 1 30 2 30 1 31 2 31 1 32 3 32 1 33 3 33 1 34 5 34 1 35 5 35 1 36 6 36 1 37 6 37 1 38 7 38 1 39 7 39 1 40 7 40 1 41 10 41 1 42 12 42 1 43 22 43 1 44 22 44 1 45 22 45 1 46 23 46 1 47 23 47 1 48 23 48 1 @MOLECULE FDBD02883 72 76 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0257 -0.4048 6.8785 C.3 1 UNK1 0.0804 2 O 4.1337 -1.2110 7.7338 O.3 1 UNK1 -0.4794 3 C1 5.1296 -1.1840 8.7594 C.ar 1 UNK1 0.2240 4 C2 5.8817 -0.0962 9.1969 C.ar 1 UNK1 0.0617 5 C3 7.1403 -0.0455 9.7742 C.ar 1 UNK1 0.2240 6 N 7.8079 -1.1464 9.8660 N.ar 1 UNK1 -0.1591 7 C4 7.1042 -2.2313 9.4203 C.ar 1 UNK1 0.3296 8 N1 5.7807 -2.3327 8.9963 N.ar 1 UNK1 -0.1591 9 O1 7.9596 -3.2437 9.1462 O.3 1 UNK1 -0.4225 10 C5 7.7078 -4.1651 8.2086 C.ar 1 UNK1 0.1495 11 C6 8.5830 -5.2636 8.4628 C.ar 1 UNK1 -0.0182 12 C7 8.4258 -6.4958 7.8796 C.ar 1 UNK1 -0.0548 13 C8 7.2844 -6.7150 7.1458 C.ar 1 UNK1 -0.0182 14 C9 6.4558 -5.5646 6.7998 C.ar 1 UNK1 0.1495 15 C10 6.7060 -4.3003 7.1950 C.ar 1 UNK1 0.1456 16 C11 6.0314 -3.1429 6.4849 C.2 1 UNK1 0.3734 17 O2 5.0684 -3.3061 6.0261 O.2 1 UNK1 -0.2423 18 O3 6.7459 -1.8568 6.0585 O.3 1 UNK1 -0.3111 19 N2 6.4385 -0.6093 6.7736 N.2 1 UNK1 -0.0733 20 C12 5.5155 0.2742 6.2829 C.2 1 UNK1 0.1176 21 C13 5.2718 0.1867 4.8348 C.ar 1 UNK1 0.0041 22 C14 4.8335 -1.0103 4.2278 C.ar 1 UNK1 -0.0524 23 C15 5.2237 -1.3269 2.9322 C.ar 1 UNK1 -0.0611 24 C16 5.9242 -0.3707 2.2009 C.ar 1 UNK1 -0.0617 25 C17 6.2630 0.8618 2.7738 C.ar 1 UNK1 -0.0611 26 C18 5.9838 1.1180 4.1069 C.ar 1 UNK1 -0.0524 27 C19 4.6897 1.5774 7.2706 C.ar 1 UNK1 0.0041 28 C20 3.8965 1.4096 8.6010 C.ar 1 UNK1 -0.0524 29 C21 3.9065 2.3186 9.6742 C.ar 1 UNK1 -0.0611 30 C22 4.3629 3.5620 9.3651 C.ar 1 UNK1 -0.0617 31 C23 4.7456 3.8469 8.0293 C.ar 1 UNK1 -0.0611 32 C24 4.9226 2.8881 6.9868 C.ar 1 UNK1 -0.0524 33 O4 5.3574 -6.0451 6.0358 O.3 1 UNK1 -0.4225 34 C25 4.0454 -5.7667 6.4198 C.ar 1 UNK1 0.3296 35 N3 3.8096 -5.2272 7.6278 N.ar 1 UNK1 -0.1591 36 C26 2.5851 -4.6424 7.7439 C.ar 1 UNK1 0.2240 37 C27 1.6027 -4.7174 6.7940 C.ar 1 UNK1 0.0617 38 C28 1.9391 -5.3637 5.6532 C.ar 1 UNK1 0.2240 39 N4 3.1375 -5.9250 5.4208 N.ar 1 UNK1 -0.1591 40 O5 0.9212 -5.2976 4.7231 O.3 1 UNK1 -0.4794 41 C29 1.2569 -5.7339 3.4297 C.3 1 UNK1 0.0804 42 O6 2.4017 -3.7565 8.7996 O.3 1 UNK1 -0.4794 43 C30 1.9975 -2.5146 8.2283 C.3 1 UNK1 0.0804 44 O7 7.7849 1.1623 9.3688 O.3 1 UNK1 -0.4794 45 C31 8.8441 1.7130 10.1164 C.3 1 UNK1 0.0804 46 H 2.5626 -1.0689 6.1789 H 1 UNK1 0.0660 47 H1 3.4972 0.3975 6.3503 H 1 UNK1 0.0660 48 H2 2.2834 -0.0089 7.5397 H 1 UNK1 0.0660 49 H3 5.4274 0.8217 9.0704 H 1 UNK1 0.0724 50 H4 9.3704 -5.1248 9.1153 H 1 UNK1 0.0654 51 H5 9.1401 -7.2327 7.9882 H 1 UNK1 0.0620 52 H6 7.0206 -7.6671 6.8477 H 1 UNK1 0.0654 53 H7 4.2191 -1.6545 4.7499 H 1 UNK1 0.0624 54 H8 5.0001 -2.2472 2.5223 H 1 UNK1 0.0618 55 H9 6.1966 -0.5725 1.2262 H 1 UNK1 0.0618 56 H10 6.7239 1.5844 2.1990 H 1 UNK1 0.0618 57 H11 6.3041 1.9936 4.5493 H 1 UNK1 0.0624 58 H12 3.3164 0.5622 8.7031 H 1 UNK1 0.0624 59 H13 3.5918 2.0619 10.6230 H 1 UNK1 0.0618 60 H14 4.4300 4.2896 10.0939 H 1 UNK1 0.0618 61 H15 4.9110 4.8369 7.7895 H 1 UNK1 0.0618 62 H16 5.2193 3.1809 6.0428 H 1 UNK1 0.0624 63 H17 0.6664 -4.3079 6.9381 H 1 UNK1 0.0724 64 H18 0.4042 -5.6424 2.7899 H 1 UNK1 0.0660 65 H19 1.5662 -6.7575 3.4676 H 1 UNK1 0.0660 66 H20 2.0559 -5.1339 3.0470 H 1 UNK1 0.0660 67 H21 1.8435 -1.7971 9.0070 H 1 UNK1 0.0660 68 H22 1.0863 -2.6519 7.6845 H 1 UNK1 0.0660 69 H23 2.7593 -2.1626 7.5645 H 1 UNK1 0.0660 70 H24 9.1841 2.6114 9.6449 H 1 UNK1 0.0660 71 H25 9.6490 1.0097 10.1662 H 1 UNK1 0.0660 72 H26 8.5039 1.9363 11.1060 H 1 UNK1 0.0660 @BOND 1 21 22 ar 2 22 23 ar 3 21 26 ar 4 25 26 ar 5 24 25 ar 6 23 24 ar 7 27 28 ar 8 28 29 ar 9 27 32 ar 10 31 32 ar 11 30 31 ar 12 29 30 ar 13 10 15 ar 14 10 11 ar 15 14 15 ar 16 13 14 ar 17 12 13 ar 18 11 12 ar 19 3 8 ar 20 3 4 ar 21 7 8 ar 22 6 7 ar 23 5 6 ar 24 4 5 ar 25 34 39 ar 26 34 35 ar 27 38 39 ar 28 37 38 ar 29 36 37 ar 30 35 36 ar 31 1 2 1 32 2 3 1 33 5 44 1 34 44 45 1 35 7 9 1 36 9 10 1 37 14 33 1 38 33 34 1 39 36 42 1 40 42 43 1 41 38 40 1 42 40 41 1 43 15 16 1 44 16 18 1 45 18 19 1 46 19 20 2 47 20 27 1 48 20 21 1 49 16 17 2 50 1 46 1 51 1 47 1 52 1 48 1 53 4 49 1 54 11 50 1 55 12 51 1 56 13 52 1 57 22 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 26 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 37 63 1 68 41 64 1 69 41 65 1 70 41 66 1 71 43 67 1 72 43 68 1 73 43 69 1 74 45 70 1 75 45 71 1 76 45 72 1 @MOLECULE FDBD02884 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8063 0.0538 0.0556 C.3 1 UNK1 -0.0234 2 C1 2.3246 -0.0027 0.0614 C.3 1 UNK1 0.1264 3 C2 2.9646 1.1403 0.7512 C.ar 1 UNK1 0.0075 4 C3 2.9076 2.4914 0.4452 C.ar 1 UNK1 -0.0542 5 C4 3.6125 3.3818 1.2536 C.ar 1 UNK1 -0.0603 6 C5 4.3550 2.9137 2.3500 C.ar 1 UNK1 -0.0471 7 C6 4.4070 1.5454 2.6618 C.ar 1 UNK1 0.0300 8 C7 3.7072 0.6801 1.8283 C.ar 1 UNK1 0.0794 9 C8 3.5775 -0.7777 1.8745 C.2 1 UNK1 0.3412 10 O 4.0967 -1.5548 2.6505 O.2 1 UNK1 -0.2449 11 O1 2.7511 -1.1352 0.8435 O.3 1 UNK1 -0.4533 12 S 5.3541 1.0341 4.0746 S.3 1 UNK1 -0.0490 13 C9 4.0918 0.9125 5.3252 C.ar 1 UNK1 0.1993 14 N 2.8241 0.6820 4.9479 N.ar 1 UNK1 -0.1866 15 C10 1.9244 0.5741 5.9376 C.ar 1 UNK1 0.2219 16 C11 2.2291 0.7090 7.2661 C.ar 1 UNK1 0.0616 17 C12 3.5445 0.9822 7.5342 C.ar 1 UNK1 0.2219 18 N1 4.4957 1.0859 6.5930 N.ar 1 UNK1 -0.1866 19 O2 3.8684 1.1654 8.8650 O.3 1 UNK1 -0.4795 20 C13 5.2264 1.5467 9.0651 C.3 1 UNK1 0.0804 21 O3 0.5989 0.3227 5.6392 O.3 1 UNK1 -0.4795 22 C14 0.3351 0.2856 4.2405 C.3 1 UNK1 0.0804 23 H 0.4195 -0.8014 -0.4581 H 1 UNK1 0.0269 24 H1 0.4844 0.9446 -0.4421 H 1 UNK1 0.0269 25 H2 0.4457 0.0580 1.0630 H 1 UNK1 0.0269 26 H3 2.6031 -0.0266 -0.9714 H 1 UNK1 0.0783 27 H4 2.3576 2.8291 -0.3601 H 1 UNK1 0.0622 28 H5 3.5886 4.3922 1.0449 H 1 UNK1 0.0618 29 H6 4.8716 3.5872 2.9370 H 1 UNK1 0.0629 30 H7 1.5204 0.6120 8.0099 H 1 UNK1 0.0724 31 H8 5.4112 1.6719 10.1116 H 1 UNK1 0.0660 32 H9 5.4166 2.4687 8.5565 H 1 UNK1 0.0660 33 H10 5.8713 0.7859 8.6775 H 1 UNK1 0.0660 34 H11 -0.7039 0.0878 4.0786 H 1 UNK1 0.0660 35 H12 0.9201 -0.4874 3.7876 H 1 UNK1 0.0660 36 H13 0.5909 1.2285 3.8042 H 1 UNK1 0.0660 @BOND 1 5 6 ar 2 4 5 ar 3 6 7 ar 4 7 8 ar 5 8 9 1 6 3 8 ar 7 9 11 1 8 2 11 1 9 2 3 1 10 3 4 ar 11 13 18 ar 12 13 14 ar 13 17 18 ar 14 16 17 ar 15 15 16 ar 16 14 15 ar 17 1 2 1 18 7 12 1 19 12 13 1 20 15 21 1 21 21 22 1 22 17 19 1 23 19 20 1 24 9 10 2 25 1 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 16 30 1 33 20 31 1 34 20 32 1 35 20 33 1 36 22 34 1 37 22 35 1 38 22 36 1 @MOLECULE FDBD02885 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4398 0.7128 0.0049 C.ar 1 UNK1 -0.0610 2 C1 2.4329 -0.6809 -0.0126 C.ar 1 UNK1 -0.0610 3 C2 1.2204 -1.3720 -0.0212 C.ar 1 UNK1 -0.0502 4 C3 0.0090 -0.6665 -0.0150 C.ar 1 UNK1 0.0344 5 C4 0.0149 0.7240 0.0035 C.ar 1 UNK1 0.0340 6 C5 1.2342 1.4164 0.0141 C.ar 1 UNK1 -0.0502 7 C6 -1.2512 1.4777 0.0222 C.2 1 UNK1 0.2068 8 O -1.2310 2.7012 0.1012 O.2 1 UNK1 -0.2856 9 C7 -2.5144 0.6994 -0.0624 C.2 1 UNK1 0.1124 10 C8 -2.5514 -0.6426 -0.1027 C.2 1 UNK1 0.0948 11 C9 -1.2621 -1.4087 -0.0131 C.2 1 UNK1 0.2087 12 O1 -1.2751 -2.6336 0.0828 O.2 1 UNK1 -0.2853 13 N -3.6983 -1.4261 -0.1942 N.pl3 1 UNK1 -0.3538 14 Cl -3.9823 1.6247 -0.1125 Cl 1 UNK1 -0.0775 15 H 3.3360 1.2244 0.0111 H 1 UNK1 0.0618 16 H1 3.3239 -1.2015 -0.0192 H 1 UNK1 0.0618 17 H2 1.2156 -2.4039 -0.0321 H 1 UNK1 0.0625 18 H3 1.2403 2.4483 0.0287 H 1 UNK1 0.0625 19 H4 -4.5829 -0.9985 -0.2565 H 1 UNK1 0.1425 20 H5 -3.6249 -2.4079 -0.1967 H 1 UNK1 0.1425 @BOND 1 9 10 2 2 7 9 1 3 10 11 1 4 4 11 1 5 3 4 ar 6 4 5 ar 7 2 3 ar 8 1 2 ar 9 1 6 ar 10 5 6 ar 11 5 7 1 12 9 14 1 13 10 13 1 14 7 8 2 15 11 12 2 16 1 15 1 17 2 16 1 18 3 17 1 19 6 18 1 20 13 19 1 21 13 20 1 @MOLECULE FDBD02886 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2776 0.5396 1.3185 C.3 1 UNK1 -0.0496 2 C1 2.7950 0.6180 1.2554 C.3 1 UNK1 0.0063 3 N 3.3539 -0.7272 1.3166 N.pl3 1 UNK1 -0.3430 4 C2 4.7453 -0.9041 1.2232 C.ar 1 UNK1 0.0457 5 C3 5.6533 0.0450 1.7085 C.ar 1 UNK1 -0.0384 6 C4 7.0347 -0.1880 1.6847 C.ar 1 UNK1 -0.0455 7 C5 7.5468 -1.3867 1.1807 C.ar 1 UNK1 0.0240 8 C6 6.6587 -2.3659 0.7344 C.ar 1 UNK1 -0.0272 9 C7 5.2795 -2.1284 0.7655 C.ar 1 UNK1 0.0628 10 Cl 4.2312 -3.3851 0.1925 Cl 1 UNK1 -0.0816 11 S 9.2992 -1.7147 1.1610 S.3 1 UNK1 -0.0103 12 C8 9.7445 -0.4580 0.1192 C.1 1 UNK1 0.1380 13 N1 10.0468 0.4146 -0.5847 N.1 1 UNK1 -0.1834 14 H 0.8673 1.5268 1.2736 H 1 UNK1 0.0245 15 H1 0.9824 0.0720 2.2345 H 1 UNK1 0.0245 16 H2 0.9155 -0.0351 0.4918 H 1 UNK1 0.0245 17 H3 3.1572 1.1927 2.0821 H 1 UNK1 0.0458 18 H4 3.0903 1.0857 0.3394 H 1 UNK1 0.0458 19 H5 2.7611 -1.5060 1.4226 H 1 UNK1 0.1461 20 H6 5.2976 0.9347 2.0917 H 1 UNK1 0.0637 21 H7 7.6805 0.5328 2.0430 H 1 UNK1 0.0629 22 H8 7.0189 -3.2661 0.3810 H 1 UNK1 0.0644 @BOND 1 4 5 ar 2 5 6 ar 3 4 9 ar 4 8 9 ar 5 7 8 ar 6 6 7 ar 7 1 2 1 8 2 3 1 9 3 4 1 10 7 11 1 11 11 12 1 12 12 13 3 13 9 10 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 8 22 1 @MOLECULE FDBD02887 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1357 -1.3675 0.3626 C.2 1 UNK1 -0.0948 2 C1 4.7638 -0.7552 1.4983 C.2 1 UNK1 -0.0433 3 C2 3.3931 -0.9236 2.1286 C.3 1 UNK1 0.0193 4 C3 2.3075 0.1163 1.7698 C.3 1 UNK1 0.1946 5 Cl 2.7038 1.7571 2.3634 Cl 1 UNK1 -0.0830 6 Cl1 2.0123 0.1908 0.0019 Cl 1 UNK1 -0.0830 7 Cl2 0.7571 -0.3763 2.5525 Cl 1 UNK1 -0.0830 8 C4 5.7781 0.0060 2.2434 C.ar 1 UNK1 -0.0223 9 C5 6.1249 1.3050 1.8535 C.ar 1 UNK1 -0.0543 10 C6 7.0938 2.0180 2.5622 C.ar 1 UNK1 -0.0612 11 C7 7.7380 1.4297 3.6496 C.ar 1 UNK1 -0.0617 12 C8 7.4136 0.1286 4.0306 C.ar 1 UNK1 -0.0612 13 C9 6.4354 -0.5808 3.3317 C.ar 1 UNK1 -0.0543 14 H 6.0821 -1.2152 -0.0197 H 1 UNK1 0.0538 15 H1 4.4751 -1.9904 -0.1279 H 1 UNK1 0.0538 16 H2 3.5236 -0.8968 3.1903 H 1 UNK1 0.0354 17 H3 3.0247 -1.8477 1.7346 H 1 UNK1 0.0354 18 H4 5.6624 1.7375 1.0386 H 1 UNK1 0.0624 19 H5 7.3333 2.9816 2.2808 H 1 UNK1 0.0618 20 H6 8.4547 1.9572 4.1722 H 1 UNK1 0.0618 21 H7 7.8969 -0.3104 4.8298 H 1 UNK1 0.0618 22 H8 6.1954 -1.5426 3.6185 H 1 UNK1 0.0624 @BOND 1 8 9 ar 2 9 10 ar 3 8 13 ar 4 12 13 ar 5 11 12 ar 6 10 11 ar 7 1 2 2 8 2 8 1 9 2 3 1 10 3 4 1 11 4 7 1 12 4 6 1 13 4 5 1 14 1 14 1 15 1 15 1 16 3 16 1 17 3 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBD02888 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1150 -0.3693 0.4507 C.1 1 UNK1 -0.1176 2 C1 2.2986 -0.2982 0.2664 C.1 1 UNK1 -0.0860 3 C2 3.7479 -0.1825 0.0269 C.3 1 UNK1 0.0810 4 N 4.0216 0.0983 -1.3767 N.am 1 UNK1 -0.2536 5 C3 4.0783 -0.9340 -2.3575 C.ar 1 UNK1 0.0813 6 C4 3.8653 -2.2866 -2.0426 C.ar 1 UNK1 -0.0082 7 C5 3.9260 -3.2916 -3.0208 C.ar 1 UNK1 0.1080 8 C6 4.1568 -2.9104 -4.3469 C.ar 1 UNK1 0.1524 9 C7 4.4140 -1.5865 -4.6790 C.ar 1 UNK1 0.0193 10 C8 4.3726 -0.6051 -3.6888 C.ar 1 UNK1 0.1454 11 O 4.6722 0.6592 -4.1118 O.3 1 UNK1 -0.4808 12 C9 4.1667 1.6695 -3.2638 C.3 1 UNK1 0.1658 13 C10 4.1269 1.4296 -1.7599 C.2 1 UNK1 0.2583 14 O1 4.1083 2.3747 -0.9702 O.2 1 UNK1 -0.2715 15 F 4.1274 -3.8213 -5.3312 F 1 UNK1 -0.2031 16 N1 3.6487 -4.6087 -2.6157 N.2 1 UNK1 -0.1763 17 C11 4.4685 -5.5829 -2.8385 C.ar 1 UNK1 0.3640 18 N2 4.3172 -6.8871 -2.4921 N.ar 1 UNK1 -0.1553 19 C12 3.2652 -7.5336 -1.7625 C.3 1 UNK1 0.1604 20 C13 3.9045 -8.9196 -1.4227 C.3 1 UNK1 0.0357 21 C14 4.5914 -8.8700 -0.0454 C.3 1 UNK1 -0.0535 22 C15 2.8487 -10.0261 -1.4235 C.3 1 UNK1 -0.0535 23 C16 4.9759 -9.1530 -2.5303 C.3 1 UNK1 0.0617 24 C17 5.2919 -7.7438 -2.8997 C.ar 1 UNK1 0.2671 25 N3 6.3248 -7.2825 -3.5393 N.ar 1 UNK1 -0.2697 26 S 6.0781 -5.5629 -3.6440 S.2 1 UNK1 0.0826 27 H 0.1346 -0.4282 0.6034 H 1 UNK1 0.1228 28 H1 4.2226 -1.1019 0.2994 H 1 UNK1 0.0605 29 H2 4.1290 0.6240 0.6178 H 1 UNK1 0.0605 30 H3 3.6587 -2.5483 -1.0659 H 1 UNK1 0.0659 31 H4 4.6347 -1.3301 -5.6540 H 1 UNK1 0.0684 32 H5 4.7659 2.5412 -3.4251 H 1 UNK1 0.0795 33 H6 3.1344 1.7367 -3.5371 H 1 UNK1 0.0795 34 H7 3.0191 -6.9912 -0.8736 H 1 UNK1 0.1038 35 H8 2.3462 -7.6054 -2.3058 H 1 UNK1 0.1038 36 H9 5.3305 -8.0963 -0.0431 H 1 UNK1 0.0237 37 H10 5.0598 -9.8112 0.1537 H 1 UNK1 0.0237 38 H11 3.8613 -8.6680 0.7102 H 1 UNK1 0.0237 39 H12 2.3703 -10.0620 -2.3799 H 1 UNK1 0.0237 40 H13 2.1193 -9.8236 -0.6673 H 1 UNK1 0.0237 41 H14 3.3178 -10.9668 -1.2238 H 1 UNK1 0.0237 42 H15 4.5756 -9.6988 -3.3590 H 1 UNK1 0.0396 43 H16 5.8195 -9.7339 -2.2208 H 1 UNK1 0.0396 44 H17 7.0867 -7.7975 -3.8907 H 1 UNK1 0.1798 @BOND 1 12 13 1 2 11 12 1 3 4 13 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 12 19 20 1 13 20 23 1 14 18 19 1 15 17 18 ar 16 18 24 ar 17 17 26 ar 18 25 26 ar 19 24 25 ar 20 23 24 1 21 1 2 3 22 2 3 1 23 3 4 1 24 7 16 1 25 16 17 2 26 20 22 1 27 20 21 1 28 8 15 1 29 13 14 2 30 1 27 1 31 3 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 19 34 1 38 19 35 1 39 21 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 @MOLECULE FDBD02889 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9234 0.8286 0.0163 C.ar 1 UNK1 -0.0373 2 C1 0.4264 0.8789 -0.3755 C.ar 1 UNK1 -0.0108 3 C2 0.8512 -0.0494 -1.3429 C.ar 1 UNK1 -0.0373 4 C3 -0.0305 -0.9895 -1.8817 C.ar 1 UNK1 0.0427 5 C4 -1.3576 -1.0313 -1.4729 C.ar 1 UNK1 -0.0250 6 C5 -1.7978 -0.1173 -0.5233 C.ar 1 UNK1 0.0427 7 Cl -3.4388 -0.1521 -0.0031 Cl 1 UNK1 -0.0835 8 Cl1 0.5362 -2.1051 -3.0626 Cl 1 UNK1 -0.0835 9 C6 1.3796 1.8922 0.2227 C.3 1 UNK1 0.1216 10 C7 1.8624 1.6998 1.6550 C.3 1 UNK1 0.0296 11 C8 2.5885 0.3834 1.9734 C.3 1 UNK1 0.1937 12 Cl2 1.4651 -1.0065 2.0803 Cl 1 UNK1 -0.0833 13 Cl3 3.8748 0.0246 0.7828 Cl 1 UNK1 -0.0833 14 Cl4 3.3748 0.5399 3.5907 Cl 1 UNK1 -0.0833 15 C9 2.1677 2.8059 -0.7104 C.3 1 UNK1 0.0822 16 O 1.0191 3.2750 -0.0082 O.3 1 UNK1 -0.3631 17 H -1.2739 1.5025 0.7148 H 1 UNK1 0.0636 18 H1 1.8329 -0.0358 -1.6608 H 1 UNK1 0.0636 19 H2 -2.0061 -1.7300 -1.8682 H 1 UNK1 0.0647 20 H3 1.0072 1.7602 2.2952 H 1 UNK1 0.0338 21 H4 2.5938 2.4657 1.8079 H 1 UNK1 0.0338 22 H5 2.1283 2.6576 -1.7693 H 1 UNK1 0.0592 23 H6 3.1891 3.1129 -0.7965 H 1 UNK1 0.0592 @BOND 1 1 6 ar 2 1 2 ar 3 5 6 ar 4 4 5 ar 5 3 4 ar 6 2 3 ar 7 9 16 1 8 9 15 1 9 15 16 1 10 2 9 1 11 9 10 1 12 10 11 1 13 11 14 1 14 11 13 1 15 11 12 1 16 4 8 1 17 6 7 1 18 1 17 1 19 3 18 1 20 5 19 1 21 10 20 1 22 10 21 1 23 15 22 1 24 15 23 1 @MOLECULE FDBD02890 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1212 -3.5095 -0.3060 C.3 1 UNK1 0.0440 2 N -2.6848 -2.6369 -1.3985 N.pl3 1 UNK1 -0.1423 3 C1 -2.2783 -3.3697 -2.5971 C.3 1 UNK1 0.0440 4 C2 -2.0028 -1.4753 -1.0749 C.2 1 UNK1 0.5358 5 N1 -1.8684 -0.3449 -1.6839 N.2 1 UNK1 -0.0070 6 C3 -2.4521 0.0616 -2.8847 C.ar 1 UNK1 0.1165 7 C4 -3.6230 -0.4489 -3.4492 C.ar 1 UNK1 -0.0308 8 C5 -4.1116 0.0454 -4.6666 C.ar 1 UNK1 -0.0413 9 C6 -3.4645 1.1047 -5.2979 C.ar 1 UNK1 0.0411 10 C7 -2.3391 1.6775 -4.7188 C.ar 1 UNK1 -0.0413 11 C8 -1.8396 1.1504 -3.5250 C.ar 1 UNK1 -0.0308 12 Cl -4.0698 1.7182 -6.7860 Cl 1 UNK1 -0.0835 13 O -1.3632 -1.6233 0.1249 O.2 1 UNK1 -0.2903 14 C9 -0.6847 -0.4828 0.6641 C.3 1 UNK1 0.1368 15 H -3.4033 -2.9127 0.5361 H 1 UNK1 0.0467 16 H1 -2.3196 -4.1617 -0.0285 H 1 UNK1 0.0467 17 H2 -3.9595 -4.0915 -0.6275 H 1 UNK1 0.0467 18 H3 -2.8947 -4.2368 -2.7112 H 1 UNK1 0.0467 19 H4 -1.2554 -3.6691 -2.5023 H 1 UNK1 0.0467 20 H5 -2.3874 -2.7392 -3.4547 H 1 UNK1 0.0467 21 H6 -4.1360 -1.2009 -2.9631 H 1 UNK1 0.0640 22 H7 -4.9508 -0.3757 -5.0950 H 1 UNK1 0.0633 23 H8 -1.8765 2.4844 -5.1659 H 1 UNK1 0.0633 24 H9 -0.9980 1.5728 -3.1028 H 1 UNK1 0.0640 25 H10 -0.2341 -0.7447 1.5986 H 1 UNK1 0.0714 26 H11 -1.3863 0.3106 0.8164 H 1 UNK1 0.0714 27 H12 0.0731 -0.1623 -0.0199 H 1 UNK1 0.0714 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 4 1 9 4 13 1 10 13 14 1 11 4 5 2 12 5 6 1 13 9 12 1 14 2 3 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 7 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBD02891 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 1.7554 -1.5252 C.3 1 UNK1 -0.0582 2 C1 2.1690 2.3034 -1.2509 C.3 1 UNK1 0.0076 3 C2 3.1357 1.2373 -0.7487 C.2 1 UNK1 0.1634 4 O 2.7346 0.2983 -0.0630 O.2 1 UNK1 -0.2921 5 C3 4.6076 1.3620 -1.0683 C.ar 1 UNK1 0.0240 6 C4 5.2635 2.6203 -0.9394 C.ar 1 UNK1 -0.0363 7 C5 4.6026 3.8697 -0.4298 C.3 1 UNK1 -0.0388 8 C6 6.6204 2.6917 -1.2825 C.ar 1 UNK1 -0.0401 9 C7 7.5166 3.8995 -1.2692 C.3 1 UNK1 -0.0264 10 C8 8.7230 3.3970 -2.0729 C.3 1 UNK1 -0.0398 11 C9 8.8190 1.8767 -1.8071 C.3 1 UNK1 -0.0093 12 C10 9.6023 1.5850 -0.5187 C.3 1 UNK1 -0.0558 13 C11 9.4628 1.1522 -2.9910 C.3 1 UNK1 -0.0558 14 C12 7.3532 1.5527 -1.6122 C.ar 1 UNK1 -0.0380 15 C13 6.7428 0.3137 -1.6723 C.ar 1 UNK1 -0.0537 16 C14 5.3530 0.1936 -1.4431 C.ar 1 UNK1 -0.0338 17 C15 4.7300 -1.1991 -1.5726 C.3 1 UNK1 -0.0208 18 C16 5.3200 -2.0468 -2.7147 C.3 1 UNK1 -0.0586 19 C17 4.8690 -1.9762 -0.2575 C.3 1 UNK1 -0.0586 20 H 0.1441 2.5455 -1.8736 H 1 UNK1 0.0234 21 H1 0.3703 1.3452 -0.6241 H 1 UNK1 0.0234 22 H2 0.8342 0.9902 -2.2708 H 1 UNK1 0.0234 23 H3 2.0940 3.0726 -0.5109 H 1 UNK1 0.0342 24 H4 2.5553 2.6781 -2.1757 H 1 UNK1 0.0342 25 H5 3.5755 3.6657 -0.2101 H 1 UNK1 0.0278 26 H6 4.6627 4.6346 -1.1756 H 1 UNK1 0.0278 27 H7 5.0990 4.1986 0.4592 H 1 UNK1 0.0278 28 H8 7.0509 4.7365 -1.7461 H 1 UNK1 0.0314 29 H9 7.7620 4.2488 -0.2880 H 1 UNK1 0.0314 30 H10 8.5760 3.5821 -3.1165 H 1 UNK1 0.0277 31 H11 9.6212 3.9002 -1.7815 H 1 UNK1 0.0277 32 H12 9.1432 2.0964 0.3014 H 1 UNK1 0.0238 33 H13 10.6112 1.9235 -0.6303 H 1 UNK1 0.0238 34 H14 9.5983 0.5319 -0.3295 H 1 UNK1 0.0238 35 H15 8.9090 1.3628 -3.8820 H 1 UNK1 0.0238 36 H16 9.4584 0.0978 -2.8091 H 1 UNK1 0.0238 37 H17 10.4713 1.4894 -3.1099 H 1 UNK1 0.0238 38 H18 7.3035 -0.5262 -1.8852 H 1 UNK1 0.0624 39 H19 3.7003 -1.0265 -1.8068 H 1 UNK1 0.0344 40 H20 6.3533 -2.2418 -2.5170 H 1 UNK1 0.0235 41 H21 5.2279 -1.5145 -3.6383 H 1 UNK1 0.0235 42 H22 4.7888 -2.9731 -2.7824 H 1 UNK1 0.0235 43 H23 5.9055 -2.1360 -0.0455 H 1 UNK1 0.0235 44 H24 4.3736 -2.9204 -0.3471 H 1 UNK1 0.0235 45 H25 4.4248 -1.4143 0.5374 H 1 UNK1 0.0235 @BOND 1 5 16 ar 2 5 6 ar 3 15 16 ar 4 14 15 ar 5 11 14 1 6 8 14 ar 7 10 11 1 8 9 10 1 9 8 9 1 10 6 8 ar 11 1 2 1 12 2 3 1 13 3 5 1 14 11 13 1 15 11 12 1 16 6 7 1 17 16 17 1 18 17 19 1 19 17 18 1 20 3 4 2 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 7 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE FDBD02892 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0444 0.4767 -0.7251 C.3 1 UNK1 -0.0368 2 C1 1.8908 -0.7300 0.1898 C.3 1 UNK1 0.0757 3 C2 2.7056 -0.5998 1.4815 C.3 1 UNK1 0.0737 4 O 2.2420 0.5359 2.2262 O.3 1 UNK1 -0.3726 5 C3 2.9702 0.6814 3.4439 C.3 1 UNK1 0.0756 6 C4 2.4512 1.8926 4.1788 C.ar 1 UNK1 0.0161 7 C5 1.3881 1.7767 5.0961 C.ar 1 UNK1 0.0478 8 C6 0.9125 2.8896 5.7969 C.ar 1 UNK1 -0.0416 9 C7 1.4774 4.1440 5.5867 C.ar 1 UNK1 -0.0406 10 C8 2.5100 4.2937 4.6611 C.ar 1 UNK1 0.0597 11 C9 2.9933 3.1790 3.9503 C.ar 1 UNK1 0.0660 12 Cl 4.2647 3.3943 2.7824 Cl 1 UNK1 -0.0816 13 Cl1 3.1506 5.8877 4.4512 Cl 1 UNK1 -0.0820 14 Cl2 0.6046 0.2672 5.4156 Cl 1 UNK1 -0.0831 15 O1 0.5079 -0.8743 0.5195 O.3 1 UNK1 -0.3898 16 H 1.4566 0.3324 -1.6075 H 1 UNK1 0.0255 17 H1 3.0732 0.5899 -0.9964 H 1 UNK1 0.0255 18 H2 1.7113 1.3561 -0.2146 H 1 UNK1 0.0255 19 H3 2.2610 -1.5878 -0.3318 H 1 UNK1 0.0613 20 H4 3.7397 -0.4698 1.2395 H 1 UNK1 0.0585 21 H5 2.5860 -1.4855 2.0698 H 1 UNK1 0.0585 22 H6 4.0102 0.8101 3.2278 H 1 UNK1 0.0611 23 H7 2.8452 -0.1922 4.0489 H 1 UNK1 0.0611 24 H8 0.1399 2.7803 6.4723 H 1 UNK1 0.0633 25 H9 1.1331 4.9614 6.1144 H 1 UNK1 0.0633 26 H10 0.2034 -0.0827 0.9902 H 1 UNK1 0.2099 @BOND 1 6 7 ar 2 7 8 ar 3 6 11 ar 4 10 11 ar 5 9 10 ar 6 8 9 ar 7 1 2 1 8 2 15 1 9 2 3 1 10 3 4 1 11 4 5 1 12 5 6 1 13 7 14 1 14 10 13 1 15 11 12 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 5 22 1 23 5 23 1 24 8 24 1 25 9 25 1 26 15 26 1 @MOLECULE FDBD02893 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0602 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0129 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0275 4 C3 -1.4157 -2.0577 -0.1212 C.3 1 UNK1 -0.0217 5 N -2.0833 -0.1607 1.2764 N.4 1 UNK1 0.2205 6 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0232 7 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0232 8 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0232 9 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0317 10 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0317 11 H5 -1.9760 -0.1097 -0.8060 H 1 UNK1 0.0847 12 H6 -0.8730 -2.4816 0.6978 H 1 UNK1 0.0284 13 H7 -0.9423 -2.3293 -1.0415 H 1 UNK1 0.0284 14 H8 -2.4195 -2.4280 -0.1136 H 1 UNK1 0.0284 15 H9 -1.5660 -0.5648 2.0571 H 1 UNK1 0.1997 16 H10 -3.0402 -0.5137 1.2836 H 1 UNK1 0.1997 17 H11 -2.0950 0.8553 1.3658 H 1 UNK1 0.1997 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBD02894 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0495 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0102 3 N 0.6878 -0.4765 -1.2033 N.am 1 UNK1 -0.2993 4 C2 0.8268 -1.7986 -1.4250 C.2 1 UNK1 0.3062 5 O 0.3833 -2.5990 -0.6250 O.2 1 UNK1 -0.2524 6 N1 1.4577 -2.2333 -2.5339 N.am 1 UNK1 -0.2342 7 C3 1.5967 -3.5554 -2.7556 C.2 1 UNK1 0.2836 8 O1 1.1535 -4.3553 -1.9560 O.2 1 UNK1 -0.2672 9 C4 2.2897 -4.0328 -3.9736 C.2 1 UNK1 0.2402 10 N2 2.7651 -3.1748 -4.8313 N.2 1 UNK1 -0.0688 11 O2 3.4279 -3.6314 -5.9963 O.2 1 UNK1 -0.3959 12 C5 3.8972 -2.5832 -6.8467 C.3 1 UNK1 0.1072 13 C6 2.4374 -5.4375 -4.2092 C.1 1 UNK1 0.1278 14 N3 2.5546 -6.5519 -4.3961 N.1 1 UNK1 -0.1890 15 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0245 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0245 17 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0245 18 H3 0.5293 -0.3651 0.8851 H 1 UNK1 0.0460 19 H4 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0460 20 H5 1.0417 0.1622 -1.8418 H 1 UNK1 0.1502 21 H6 1.8116 -1.5946 -3.1724 H 1 UNK1 0.1595 22 H7 4.3928 -3.0151 -7.7161 H 1 UNK1 0.0687 23 H8 3.0535 -1.9756 -7.1739 H 1 UNK1 0.0687 24 H9 4.6033 -1.9594 -6.2986 H 1 UNK1 0.0687 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 am 9 3 20 1 10 4 5 2 11 4 6 am 12 6 7 am 13 6 21 1 14 7 8 2 15 7 9 1 16 9 10 2 17 9 13 1 18 10 11 1 19 11 12 1 20 12 22 1 21 12 23 1 22 12 24 1 23 13 14 3 @MOLECULE FDBD02895 64 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0533 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 -0.0531 5 C4 1.4551 -2.5207 -2.5240 C.3 1 UNK1 -0.0531 6 C5 1.4758 -4.0506 -2.5324 C.3 1 UNK1 -0.0531 7 C6 2.1920 -4.5440 -3.7912 C.3 1 UNK1 -0.0531 8 C7 2.2127 -6.0738 -3.7996 C.3 1 UNK1 -0.0531 9 C8 2.9289 -6.5673 -5.0584 C.3 1 UNK1 -0.0529 10 C9 2.9496 -8.0971 -5.0668 C.3 1 UNK1 -0.0483 11 C10 3.6658 -8.5905 -6.3257 C.3 1 UNK1 -0.0126 12 C11 3.6865 -10.1203 -6.3341 C.3 1 UNK1 -0.0335 13 N 4.3741 -10.5941 -7.5427 N.4 1 UNK1 0.2307 14 C12 4.4133 -12.0620 -7.5849 C.3 1 UNK1 0.0074 15 C13 5.1353 -12.5166 -8.8549 C.3 1 UNK1 0.0076 16 N1 5.1745 -13.9844 -8.8971 N.4 1 UNK1 0.2345 17 C14 5.8621 -14.4582 -10.1057 C.3 1 UNK1 0.0076 18 C15 5.8828 -15.9880 -10.1141 C.3 1 UNK1 0.0078 19 N2 6.5704 -16.4618 -11.3227 N.4 1 UNK1 0.2349 20 C16 6.6096 -17.9296 -11.3649 C.3 1 UNK1 0.0071 21 C17 7.3208 -18.3774 -12.6158 C.2 1 UNK1 0.0862 22 O 7.7509 -17.5578 -13.3925 O.co2 1 UNK1 -0.5444 23 O1 7.4765 -19.6867 -12.8672 O.co2 1 UNK1 -0.5444 24 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 25 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 26 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 27 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 28 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 29 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0265 30 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0265 31 H7 -0.2648 -2.3977 -1.2576 H 1 UNK1 0.0265 32 H8 1.2566 -2.3817 -0.3984 H 1 UNK1 0.0265 33 H9 2.4589 -2.1504 -2.5316 H 1 UNK1 0.0265 34 H10 0.9376 -2.1662 -3.3909 H 1 UNK1 0.0265 35 H11 0.4720 -4.4209 -2.5249 H 1 UNK1 0.0265 36 H12 1.9932 -4.4051 -1.6655 H 1 UNK1 0.0265 37 H13 3.1958 -4.1737 -3.7987 H 1 UNK1 0.0265 38 H14 1.6746 -4.1895 -4.6581 H 1 UNK1 0.0265 39 H15 1.2089 -6.4441 -3.7920 H 1 UNK1 0.0265 40 H16 2.7302 -6.4283 -2.9327 H 1 UNK1 0.0265 41 H17 3.9327 -6.1970 -5.0660 H 1 UNK1 0.0265 42 H18 2.4114 -6.2128 -5.9253 H 1 UNK1 0.0265 43 H19 1.9458 -8.4674 -5.0592 H 1 UNK1 0.0267 44 H20 3.4671 -8.4516 -4.1999 H 1 UNK1 0.0267 45 H21 4.6696 -8.2202 -6.3333 H 1 UNK1 0.0317 46 H22 3.1483 -8.2360 -7.1926 H 1 UNK1 0.0317 47 H23 2.6827 -10.4906 -6.3265 H 1 UNK1 0.0814 48 H24 4.2040 -10.4748 -5.4672 H 1 UNK1 0.0814 49 H25 5.3287 -10.2347 -7.5459 H 1 UNK1 0.2015 50 H26 3.8633 -10.2591 -8.3596 H 1 UNK1 0.2015 51 H27 3.4144 -12.4456 -7.5858 H 1 UNK1 0.0867 52 H28 4.9358 -12.4297 -6.7266 H 1 UNK1 0.0867 53 H29 6.1342 -12.1330 -8.8540 H 1 UNK1 0.0867 54 H30 4.6128 -12.1489 -9.7132 H 1 UNK1 0.0867 55 H31 4.2199 -14.3438 -8.8939 H 1 UNK1 0.2018 56 H32 5.6853 -14.3194 -8.0802 H 1 UNK1 0.2018 57 H33 6.8659 -14.0879 -10.1133 H 1 UNK1 0.0867 58 H34 5.3446 -14.1037 -10.9726 H 1 UNK1 0.0867 59 H35 4.8790 -16.3583 -10.1065 H 1 UNK1 0.0867 60 H36 6.4003 -16.3425 -9.2472 H 1 UNK1 0.0867 61 H37 7.5250 -16.1024 -11.3259 H 1 UNK1 0.2019 62 H38 6.0596 -16.1268 -12.1396 H 1 UNK1 0.2019 63 H39 5.6107 -18.3132 -11.3658 H 1 UNK1 0.0878 64 H40 7.1321 -18.2973 -10.5066 H 1 UNK1 0.0878 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 ar 22 21 23 ar 23 1 24 1 24 1 25 1 25 1 26 1 26 2 27 1 27 2 28 1 28 3 29 1 29 3 30 1 30 4 31 1 31 4 32 1 32 5 33 1 33 5 34 1 34 6 35 1 35 6 36 1 36 7 37 1 37 7 38 1 38 8 39 1 39 8 40 1 40 9 41 1 41 9 42 1 42 10 43 1 43 10 44 1 44 11 45 1 45 11 46 1 46 12 47 1 47 12 48 1 48 13 49 1 49 13 50 1 50 14 51 1 51 14 52 1 52 15 53 1 53 15 54 1 54 16 55 1 55 16 56 1 56 17 57 1 57 17 58 1 58 18 59 1 59 18 60 1 60 19 61 1 61 19 62 1 62 20 63 1 63 20 64 1 @MOLECULE FDBD02896 45 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0533 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0531 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 -0.0531 6 C5 -2.8272 -4.1229 0.0069 C.3 1 UNK1 -0.0531 7 C6 -4.2626 -4.6525 0.0178 C.3 1 UNK1 -0.0531 8 C7 -4.2418 -6.1823 0.0094 C.3 1 UNK1 -0.0531 9 C8 -5.6772 -6.7119 0.0202 C.3 1 UNK1 -0.0530 10 C9 -5.6565 -8.2417 0.0118 C.3 1 UNK1 -0.0502 11 C10 -7.0918 -8.7713 0.0227 C.3 1 UNK1 -0.0222 12 C11 -7.0711 -10.3012 0.0143 C.3 1 UNK1 0.0646 13 N -8.4455 -10.8082 0.0247 N.pl3 1 UNK1 -0.2761 14 C12 -8.6784 -12.1632 0.0196 C.cat 1 UNK1 0.3762 15 N1 -7.6763 -12.9966 0.0056 N.pl3 1 UNK1 -0.1298 16 N2 -9.9682 -12.6391 0.0294 N.pl3 1 UNK1 -0.2893 17 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 18 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 19 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 20 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 21 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 22 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0265 23 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0265 24 H7 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0265 25 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0265 26 H9 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0265 27 H10 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0265 28 H11 -2.3097 -4.4774 0.8737 H 1 UNK1 0.0265 29 H12 -2.3264 -4.4680 -0.8735 H 1 UNK1 0.0265 30 H13 -4.7801 -4.2981 -0.8491 H 1 UNK1 0.0265 31 H14 -4.7634 -4.3074 0.8981 H 1 UNK1 0.0265 32 H15 -3.7243 -6.5367 0.8763 H 1 UNK1 0.0265 33 H16 -3.7409 -6.5274 -0.8709 H 1 UNK1 0.0265 34 H17 -6.1947 -6.3574 -0.8467 H 1 UNK1 0.0265 35 H18 -6.1780 -6.3668 0.9005 H 1 UNK1 0.0265 36 H19 -5.1390 -8.5961 0.8786 H 1 UNK1 0.0266 37 H20 -5.1557 -8.5868 -0.8686 H 1 UNK1 0.0266 38 H21 -7.6093 -8.4169 -0.8441 H 1 UNK1 0.0296 39 H22 -7.5926 -8.4262 0.9031 H 1 UNK1 0.0296 40 H23 -6.5536 -10.6557 0.8812 H 1 UNK1 0.0655 41 H24 -6.5703 -10.6463 -0.8660 H 1 UNK1 0.0655 42 H25 -9.2023 -10.1787 0.0353 H 1 UNK1 0.2579 43 H26 -6.7527 -12.6558 -0.0014 H 1 UNK1 0.3062 44 H27 -10.7251 -12.0096 0.0400 H 1 UNK1 0.2546 45 H28 -10.1349 -13.6094 0.0258 H 1 UNK1 0.2546 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 14 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 10 36 1 36 10 37 1 37 11 38 1 38 11 39 1 39 12 40 1 40 12 41 1 41 13 42 1 42 15 43 1 43 16 44 1 44 16 45 1 @MOLECULE FDBD02897 67 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0529 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0530 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0502 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0222 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 0.0646 6 N -2.8281 -4.0579 0.0073 N.pl3 1 UNK1 -0.2761 7 C5 -4.0092 -4.7615 0.0148 C.cat 1 UNK1 0.3762 8 N1 -3.9915 -6.0647 0.0076 N.pl3 1 UNK1 -0.1298 9 N2 -5.2090 -4.0903 0.0298 N.pl3 1 UNK1 -0.2893 10 C6 1.4167 2.0553 -0.0004 C.3 1 UNK1 -0.0483 11 C7 1.3960 3.5852 0.0080 C.3 1 UNK1 -0.0126 12 C8 2.8313 4.1148 -0.0029 C.3 1 UNK1 -0.0337 13 N3 2.8114 5.5836 0.0052 N.4 1 UNK1 0.2270 14 C9 4.1755 6.1287 -0.0049 C.3 1 UNK1 -0.0337 15 C10 4.1140 7.6574 0.0039 C.3 1 UNK1 -0.0126 16 C11 5.5347 8.2251 -0.0066 C.3 1 UNK1 -0.0483 17 C12 5.4732 9.7538 0.0022 C.3 1 UNK1 -0.0529 18 C13 6.8939 10.3215 -0.0083 C.3 1 UNK1 -0.0530 19 C14 6.8324 11.8502 0.0005 C.3 1 UNK1 -0.0502 20 C15 8.2531 12.4179 -0.0101 C.3 1 UNK1 -0.0222 21 C16 8.1915 13.9467 -0.0013 C.3 1 UNK1 0.0646 22 N4 9.5519 14.4902 -0.0113 N.pl3 1 UNK1 -0.2761 23 C17 9.7486 15.8509 -0.0059 C.cat 1 UNK1 0.3762 24 N5 10.9589 16.3345 -0.0149 N.pl3 1 UNK1 -0.1298 25 N6 8.6685 16.7015 0.0090 N.pl3 1 UNK1 -0.2893 26 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0265 27 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0265 28 H2 0.5196 -0.3586 0.8689 H 1 UNK1 0.0265 29 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0265 30 H4 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0266 31 H5 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0266 32 H6 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0296 33 H7 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0296 34 H8 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0655 35 H9 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0655 36 H10 -1.9689 -4.5385 -0.0034 H 1 UNK1 0.2579 37 H11 -3.1323 -6.5453 -0.0031 H 1 UNK1 0.3062 38 H12 -5.2223 -3.1059 0.0352 H 1 UNK1 0.2546 39 H13 -6.0548 -4.5941 0.0351 H 1 UNK1 0.2546 40 H14 1.9176 1.7102 -0.8807 H 1 UNK1 0.0267 41 H15 1.9342 1.7008 0.8665 H 1 UNK1 0.0267 42 H16 0.8952 3.9303 0.8883 H 1 UNK1 0.0317 43 H17 0.8785 3.9396 -0.8589 H 1 UNK1 0.0317 44 H18 3.3321 3.7697 -0.8833 H 1 UNK1 0.0814 45 H19 3.3488 3.7604 0.8640 H 1 UNK1 0.0814 46 H20 2.3296 5.9060 0.8444 H 1 UNK1 0.2013 47 H21 2.3262 5.9066 -0.8318 H 1 UNK1 0.2013 48 H22 4.6855 5.7973 -0.8853 H 1 UNK1 0.0814 49 H23 4.7021 5.7880 0.8620 H 1 UNK1 0.0814 50 H24 3.6040 7.9888 0.8842 H 1 UNK1 0.0317 51 H25 3.5874 7.9981 -0.8630 H 1 UNK1 0.0317 52 H26 6.0447 7.8937 -0.8869 H 1 UNK1 0.0267 53 H27 6.0613 7.8844 0.8603 H 1 UNK1 0.0267 54 H28 4.9632 10.0852 0.8825 H 1 UNK1 0.0265 55 H29 4.9466 10.0945 -0.8647 H 1 UNK1 0.0265 56 H30 7.4039 9.9901 -0.8886 H 1 UNK1 0.0265 57 H31 7.4205 9.9808 0.8586 H 1 UNK1 0.0265 58 H32 6.3225 12.1816 0.8809 H 1 UNK1 0.0266 59 H33 6.3057 12.1909 -0.8663 H 1 UNK1 0.0266 60 H34 8.7630 12.0865 -0.8905 H 1 UNK1 0.0296 61 H35 8.7798 12.0772 0.8567 H 1 UNK1 0.0296 62 H36 7.6815 14.2781 0.8790 H 1 UNK1 0.0655 63 H37 7.6648 14.2875 -0.8681 H 1 UNK1 0.0655 64 H38 10.3253 13.8811 -0.0219 H 1 UNK1 0.2579 65 H39 11.7323 15.7254 -0.0256 H 1 UNK1 0.3062 66 H40 7.7543 16.3362 0.0158 H 1 UNK1 0.2546 67 H41 8.8093 17.6759 0.0129 H 1 UNK1 0.2546 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 2 24 23 25 1 25 1 26 1 26 1 27 1 27 2 28 1 28 2 29 1 29 3 30 1 30 3 31 1 31 4 32 1 32 4 33 1 33 5 34 1 34 5 35 1 35 6 36 1 36 8 37 1 37 9 38 1 38 9 39 1 39 10 40 1 40 10 41 1 41 11 42 1 42 11 43 1 43 12 44 1 44 12 45 1 45 13 46 1 46 13 47 1 47 14 48 1 48 14 49 1 49 15 50 1 50 15 51 1 51 16 52 1 52 16 53 1 53 17 54 1 54 17 55 1 55 18 56 1 56 18 57 1 57 19 58 1 58 19 59 1 59 20 60 1 60 20 61 1 61 21 62 1 62 21 63 1 63 22 64 1 64 24 65 1 65 25 66 1 66 25 67 1 @MOLECULE FDBD02898 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2608 1.4078 0.0796 C.3 1 UNK1 0.0302 2 N 0.2015 0.0221 -0.0321 N.ar 1 UNK1 -0.2733 3 C1 0.0008 -0.7896 -1.0826 C.ar 1 UNK1 0.0378 4 C2 0.5938 -2.0010 -0.7879 C.ar 1 UNK1 0.0831 5 C3 1.1664 -1.8831 0.4985 C.ar 1 UNK1 0.1401 6 C4 1.9207 -2.9605 1.2342 C.3 1 UNK1 0.2832 7 F 1.7473 -2.7933 2.6123 F 1 UNK1 -0.2022 8 F1 1.4337 -4.2150 0.8517 F 1 UNK1 -0.2022 9 N1 0.9320 -0.6766 0.9356 N.ar 1 UNK1 -0.1700 10 C5 0.6234 -3.1942 -1.6529 C.2 1 UNK1 0.2517 11 O 1.1818 -4.2060 -1.2742 O.2 1 UNK1 -0.2697 12 N2 0.0317 -3.1639 -2.8634 N.am 1 UNK1 -0.2811 13 C6 0.1329 -4.2656 -3.7191 C.ar 1 UNK1 0.0377 14 C7 0.3506 -5.5382 -3.2002 C.ar 1 UNK1 -0.0402 15 C8 0.4502 -6.6231 -4.0488 C.ar 1 UNK1 -0.0597 16 C9 0.3338 -6.4498 -5.4184 C.ar 1 UNK1 -0.0576 17 C10 0.1181 -5.1926 -5.9330 C.ar 1 UNK1 -0.0347 18 C11 -0.0522 -4.6705 -7.3596 C.3 1 UNK1 0.0086 19 C12 -1.5591 -4.2724 -7.4535 C.3 1 UNK1 -0.0415 20 C13 -1.6730 -3.0518 -6.5074 C.3 1 UNK1 -0.0415 21 C14 -0.2201 -2.8708 -5.9647 C.3 1 UNK1 0.0103 22 C15 0.0117 -4.0988 -5.0849 C.ar 1 UNK1 -0.0152 23 C16 0.5984 -3.2713 -7.2179 C.2 1 UNK1 -0.0251 24 C17 1.5196 -2.6457 -7.9142 C.2 1 UNK1 0.1069 25 Cl 2.0183 -1.0474 -7.4555 Cl 1 UNK1 -0.0705 26 Cl1 2.2386 -3.4171 -9.2933 Cl 1 UNK1 -0.0705 27 H 0.5011 2.0782 -0.3180 H 1 UNK1 0.0473 28 H1 -1.1837 1.5296 -0.4874 H 1 UNK1 0.0473 29 H2 -0.4439 1.6464 1.1273 H 1 UNK1 0.0473 30 H3 -0.5277 -0.5408 -1.9909 H 1 UNK1 0.0834 31 H4 2.9810 -2.8927 0.9906 H 1 UNK1 0.1089 32 H5 -0.4645 -2.3780 -3.1411 H 1 UNK1 0.1551 33 H6 0.4422 -5.6775 -2.1331 H 1 UNK1 0.0636 34 H7 0.6197 -7.6098 -3.6436 H 1 UNK1 0.0618 35 H8 0.4126 -7.2996 -6.0803 H 1 UNK1 0.0621 36 H9 0.3365 -5.3083 -8.1534 H 1 UNK1 0.0395 37 H10 -1.8187 -3.9918 -8.4743 H 1 UNK1 0.0274 38 H11 -2.1935 -5.0877 -7.1057 H 1 UNK1 0.0274 39 H12 -1.9891 -2.1668 -7.0596 H 1 UNK1 0.0274 40 H13 -2.3638 -3.2627 -5.6910 H 1 UNK1 0.0274 41 H14 0.0055 -1.9054 -5.5117 H 1 UNK1 0.0396 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 ar 6 2 3 ar 7 3 4 ar 8 3 30 1 9 4 5 ar 10 4 10 1 11 5 6 1 12 5 9 ar 13 6 7 1 14 6 8 1 15 6 31 1 16 10 11 2 17 10 12 am 18 12 13 1 19 12 32 1 20 13 22 ar 21 13 14 ar 22 14 15 ar 23 14 33 1 24 15 16 ar 25 15 34 1 26 16 17 ar 27 16 35 1 28 17 22 ar 29 17 18 1 30 18 23 1 31 18 19 1 32 18 36 1 33 19 20 1 34 19 37 1 35 19 38 1 36 20 21 1 37 20 39 1 38 20 40 1 39 21 22 1 40 21 23 1 41 21 41 1 42 23 24 2 43 24 25 1 44 24 26 1 @MOLECULE FDBD02899 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0380 -0.2137 -1.9794 C.3 1 UNK1 -0.0642 2 C1 0.0152 -0.4063 -0.4618 C.3 1 UNK1 -0.0388 3 C2 -1.4335 -0.4090 0.0303 C.3 1 UNK1 0.0848 4 C3 -2.0382 -1.7536 0.4391 C.3 1 UNK1 0.0067 5 C4 -1.1479 -2.9927 0.3245 C.3 1 UNK1 -0.0586 6 C5 -1.6770 -0.7206 1.5083 C.3 1 UNK1 0.1361 7 Cl -0.2347 -1.0565 2.5368 Cl 1 UNK1 -0.0995 8 Cl1 -3.0338 0.1387 2.3277 Cl 1 UNK1 -0.0995 9 C6 -2.3458 0.5931 -0.6291 C.2 1 UNK1 0.2229 10 O -3.2736 0.2118 -1.3107 O.2 1 UNK1 -0.2751 11 N -2.1305 1.9129 -0.4613 N.am 1 UNK1 -0.3082 12 C7 -3.0789 2.8853 -1.0100 C.3 1 UNK1 0.0455 13 C8 -4.2251 3.0954 -0.0185 C.3 1 UNK1 -0.0425 14 C9 -2.3737 4.1958 -1.2476 C.ar 1 UNK1 -0.0274 15 C10 -1.4452 4.6565 -0.3330 C.ar 1 UNK1 -0.0554 16 C11 -0.7981 5.8583 -0.5503 C.ar 1 UNK1 -0.0431 17 C12 -1.0798 6.6003 -1.6836 C.ar 1 UNK1 0.0410 18 C13 -2.0092 6.1387 -2.5986 C.ar 1 UNK1 -0.0431 19 C14 -2.6515 4.9340 -2.3829 C.ar 1 UNK1 -0.0554 20 Cl2 -0.2679 8.1101 -1.9570 Cl 1 UNK1 -0.0835 21 H 1.0700 -0.1261 -2.3191 H 1 UNK1 0.0230 22 H1 -0.4317 -1.0710 -2.4616 H 1 UNK1 0.0230 23 H2 -0.5081 0.6933 -2.2388 H 1 UNK1 0.0230 24 H3 0.4866 -1.3560 -0.2090 H 1 UNK1 0.0274 25 H4 0.5597 0.4082 0.0160 H 1 UNK1 0.0274 26 H5 -3.0960 -1.9139 0.2307 H 1 UNK1 0.0338 27 H6 -0.2688 -2.8681 0.9568 H 1 UNK1 0.0234 28 H7 -1.7057 -3.8719 0.6470 H 1 UNK1 0.0234 29 H8 -0.8350 -3.1207 -0.7117 H 1 UNK1 0.0234 30 H9 -1.3477 2.2189 0.0229 H 1 UNK1 0.1493 31 H10 -3.4781 2.5114 -1.9528 H 1 UNK1 0.0545 32 H11 -4.7351 2.1475 0.1534 H 1 UNK1 0.0251 33 H12 -3.8259 3.4694 0.9244 H 1 UNK1 0.0251 34 H13 -4.9307 3.8189 -0.4267 H 1 UNK1 0.0251 35 H14 -1.2256 4.0774 0.5518 H 1 UNK1 0.0621 36 H15 -0.0729 6.2183 0.1645 H 1 UNK1 0.0632 37 H16 -2.2298 6.7176 -3.4833 H 1 UNK1 0.0632 38 H17 -3.3768 4.5734 -3.0973 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 6 1 9 3 4 1 10 3 9 1 11 4 5 1 12 4 6 1 13 4 26 1 14 5 27 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 8 1 19 9 10 2 20 9 11 am 21 11 12 1 22 11 30 1 23 12 13 1 24 12 14 1 25 12 31 1 26 13 32 1 27 13 33 1 28 13 34 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 35 1 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 20 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE FDBD02900 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2129 -0.6686 -0.0976 C.ar 1 UNK1 -0.0393 2 C1 2.4014 0.0257 0.0187 C.ar 1 UNK1 -0.0402 3 C2 2.3906 1.3663 0.3598 C.ar 1 UNK1 0.0594 4 C3 1.1884 2.0163 0.5852 C.ar 1 UNK1 0.0610 5 C4 -0.0034 1.3263 0.4696 C.ar 1 UNK1 -0.0210 6 C5 0.0057 -0.0200 0.1277 C.ar 1 UNK1 0.0300 7 N -1.1978 -0.7203 0.0101 N.pl3 1 UNK1 -0.3226 8 C6 -2.4734 -0.0111 0.1367 C.3 1 UNK1 0.1347 9 C7 -3.4307 -0.4839 -0.9592 C.3 1 UNK1 0.2246 10 Cl -3.7095 -2.2571 -0.7897 Cl 1 UNK1 -0.0796 11 Cl1 -5.0006 0.3889 -0.8034 Cl 1 UNK1 -0.0796 12 Cl2 -2.7101 -0.1407 -2.5759 Cl 1 UNK1 -0.0796 13 N1 -3.0589 -0.2900 1.4503 N.am 1 UNK1 -0.2962 14 C8 -3.0258 0.6495 2.4160 C.2 1 UNK1 0.2014 15 O -2.5113 1.7259 2.1976 O.2 1 UNK1 -0.2795 16 Cl3 1.1787 3.6986 1.0136 Cl 1 UNK1 -0.0820 17 Cl4 3.8863 2.2353 0.5061 Cl 1 UNK1 -0.0820 18 H 1.2222 -1.7142 -0.3680 H 1 UNK1 0.0636 19 H1 3.3402 -0.4787 -0.1565 H 1 UNK1 0.0633 20 H2 -0.9407 1.8330 0.6457 H 1 UNK1 0.0651 21 H3 -1.1885 -1.6761 -0.1553 H 1 UNK1 0.1479 22 H4 -2.3048 1.0609 0.0342 H 1 UNK1 0.0750 23 H5 -3.4704 -1.1508 1.6250 H 1 UNK1 0.1503 24 H6 -3.4575 0.4440 3.3844 H 1 UNK1 0.1252 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 7 8 1 14 7 21 1 15 8 9 1 16 8 13 1 17 8 22 1 18 9 10 1 19 9 11 1 20 9 12 1 21 13 14 am 22 13 23 1 23 14 15 2 24 14 24 1 @MOLECULE FDBD02901 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.4357 -3.4709 -3.5711 C.ar 1 UNK1 -0.0617 2 C1 7.3818 -4.2397 -3.1139 C.ar 1 UNK1 -0.0615 3 C2 6.4654 -3.7006 -2.2304 C.ar 1 UNK1 -0.0580 4 C3 6.6032 -2.3930 -1.8039 C.ar 1 UNK1 -0.0364 5 C4 7.6576 -1.6245 -2.2604 C.ar 1 UNK1 -0.0580 6 C5 8.5732 -2.1631 -3.1450 C.ar 1 UNK1 -0.0615 7 C6 5.6036 -1.8050 -0.8415 C.3 1 UNK1 0.0724 8 C7 6.0640 -2.0492 0.5725 C.2 1 UNK1 0.3059 9 O 7.1015 -2.6423 0.7785 O.2 1 UNK1 -0.2473 10 N 5.3226 -1.6085 1.6082 N.am 1 UNK1 -0.1667 11 C8 5.6871 -1.9300 2.9101 C.2 1 UNK1 0.3749 12 N1 5.0171 -1.4426 3.9119 N.2 1 UNK1 0.1545 13 O1 3.9849 -0.5008 3.6821 O.2 1 UNK1 -0.2959 14 C9 3.3337 -0.0503 4.8717 C.3 1 UNK1 0.1467 15 C10 2.2430 0.9582 4.5053 C.3 1 UNK1 -0.0019 16 C11 0.7950 0.5789 4.8221 C.3 1 UNK1 -0.0466 17 C12 1.5050 1.6489 5.6538 C.3 1 UNK1 -0.0466 18 C13 6.8376 -2.8269 3.1561 C.ar 1 UNK1 0.1194 19 C14 8.1196 -2.2968 3.3075 C.ar 1 UNK1 0.0728 20 C15 9.1890 -3.1368 3.5371 C.ar 1 UNK1 -0.0464 21 C16 8.9955 -4.5048 3.6176 C.ar 1 UNK1 -0.0230 22 C17 7.7277 -5.0404 3.4689 C.ar 1 UNK1 0.1593 23 C18 6.6445 -4.2071 3.2436 C.ar 1 UNK1 0.1739 24 F 5.4068 -4.7288 3.0987 F 1 UNK1 -0.2016 25 F1 7.5461 -6.3768 3.5482 F 1 UNK1 -0.2025 26 C19 8.3353 -0.8079 3.2196 C.3 1 UNK1 0.4183 27 F2 9.6925 -0.5217 3.4021 F 1 UNK1 -0.1659 28 F3 7.9274 -0.3510 1.9617 F 1 UNK1 -0.1659 29 F4 7.5862 -0.1687 4.2133 F 1 UNK1 -0.1659 30 H 9.1199 -3.8733 -4.2306 H 1 UNK1 0.0618 31 H1 7.2791 -5.2160 -3.4321 H 1 UNK1 0.0618 32 H2 5.6784 -4.2744 -1.8893 H 1 UNK1 0.0620 33 H3 7.7613 -0.6487 -1.9408 H 1 UNK1 0.0620 34 H4 9.3594 -1.5888 -3.4873 H 1 UNK1 0.0618 35 H5 4.6502 -2.2671 -0.9910 H 1 UNK1 0.0430 36 H6 5.5204 -0.7521 -1.0127 H 1 UNK1 0.0430 37 H7 4.5228 -1.0588 1.4424 H 1 UNK1 0.3014 38 H8 4.0497 0.4167 5.5152 H 1 UNK1 0.0750 39 H9 2.8929 -0.8853 5.3751 H 1 UNK1 0.0750 40 H10 2.7650 1.2904 3.6323 H 1 UNK1 0.0335 41 H11 0.5740 -0.3749 5.2537 H 1 UNK1 0.0269 42 H12 -0.1159 0.5366 4.2623 H 1 UNK1 0.0269 43 H13 1.2164 2.6753 5.5638 H 1 UNK1 0.0269 44 H14 1.6952 1.7938 6.6967 H 1 UNK1 0.0269 45 H15 10.1367 -2.7440 3.6493 H 1 UNK1 0.0624 46 H16 9.7998 -5.1283 3.7892 H 1 UNK1 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 9 2 10 8 10 am 11 10 11 1 12 11 12 2 13 11 18 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 17 1 18 15 16 1 19 16 17 1 20 18 23 ar 21 18 19 ar 22 19 20 ar 23 19 26 1 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 22 25 1 28 23 24 1 29 26 27 1 30 26 28 1 31 26 29 1 32 1 30 1 33 2 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 10 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 20 45 1 48 21 46 1 @MOLECULE FDBD02902 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0424 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0469 3 H 0.5293 -0.3651 0.8851 H 1 UNK1 0.0546 4 C2 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 -0.0091 5 C3 -0.0229 -0.8171 -2.3651 C.ar 1 UNK1 -0.0540 6 C4 0.6232 -1.2629 -3.5025 C.ar 1 UNK1 -0.0430 7 C5 2.0019 -1.3817 -3.5138 C.ar 1 UNK1 0.0424 8 C6 2.7332 -1.0542 -2.3864 C.ar 1 UNK1 -0.0247 9 C7 2.0861 -0.6034 -1.2496 C.ar 1 UNK1 0.0473 10 Cl 3.0032 -0.1921 0.1658 Cl 1 UNK1 -0.0832 11 Cl1 2.8134 -1.9422 -4.9425 Cl 1 UNK1 -0.0835 12 N -1.3723 -0.5112 0.0124 N.am 1 UNK1 -0.3076 13 C8 -2.0286 -0.6552 1.1807 C.2 1 UNK1 0.2310 14 O -1.4814 -0.3650 2.2235 O.2 1 UNK1 -0.2744 15 C9 -3.4424 -1.1768 1.1914 C.3 1 UNK1 0.1268 16 C10 -3.4731 -2.5235 0.5979 C.1 1 UNK1 0.0758 17 N1 -3.4967 -3.5628 0.1399 N.1 1 UNK1 -0.1958 18 C11 -3.9507 -1.2431 2.6330 C.3 1 UNK1 -0.0137 19 C12 -3.9189 0.1566 3.2499 C.3 1 UNK1 -0.0584 20 C13 -5.3861 -1.7727 2.6439 C.3 1 UNK1 -0.0584 21 C14 -3.0554 -2.1796 3.4469 C.3 1 UNK1 -0.0584 22 H1 1.0039 1.9031 0.0027 H 1 UNK1 0.0251 23 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0251 24 H3 -0.5289 1.8773 0.9072 H 1 UNK1 0.0251 25 H4 -1.0989 -0.7246 -2.3568 H 1 UNK1 0.0622 26 H5 0.0521 -1.5189 -4.3826 H 1 UNK1 0.0632 27 H6 3.8092 -1.1467 -2.3948 H 1 UNK1 0.0647 28 H7 -1.8100 -0.7432 -0.8215 H 1 UNK1 0.1493 29 H8 -4.0803 -0.5097 0.6116 H 1 UNK1 0.0555 30 H9 -4.5567 0.8238 2.6701 H 1 UNK1 0.0235 31 H10 -4.2809 0.1094 4.2769 H 1 UNK1 0.0235 32 H11 -2.8963 0.5339 3.2422 H 1 UNK1 0.0235 33 H12 -5.4088 -2.7699 2.2044 H 1 UNK1 0.0235 34 H13 -5.7482 -1.8199 3.6709 H 1 UNK1 0.0235 35 H14 -6.0239 -1.1055 2.0641 H 1 UNK1 0.0235 36 H15 -2.0328 -1.8023 3.4391 H 1 UNK1 0.0235 37 H16 -3.4175 -2.2268 4.4739 H 1 UNK1 0.0235 38 H17 -3.0781 -3.1768 3.0074 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 25 1 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 8 27 1 18 9 10 1 19 12 13 am 20 12 28 1 21 13 14 2 22 13 15 1 23 15 16 1 24 15 18 1 25 15 29 1 26 16 17 3 27 18 19 1 28 18 20 1 29 18 21 1 30 19 30 1 31 19 31 1 32 19 32 1 33 20 33 1 34 20 34 1 35 20 35 1 36 21 36 1 37 21 37 1 38 21 38 1 @MOLECULE FDBD02903 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6754 1.6869 0.1820 C.3 1 UNK1 -0.0396 2 C1 -0.6323 0.1817 0.1202 C.ar 1 UNK1 -0.0470 3 C2 -0.7401 -0.4631 -1.0983 C.ar 1 UNK1 -0.0584 4 C3 -0.7009 -1.8437 -1.1583 C.ar 1 UNK1 -0.0551 5 C4 -0.5543 -2.5827 -0.0002 C.ar 1 UNK1 -0.0088 6 C5 -0.5117 -4.0877 -0.0663 C.3 1 UNK1 -0.0362 7 C6 -0.4460 -1.9383 1.2234 C.ar 1 UNK1 0.1241 8 C7 -0.4795 -0.5523 1.2802 C.ar 1 UNK1 -0.0167 9 O -0.3017 -2.6630 2.3639 O.3 1 UNK1 -0.4871 10 C8 -0.0860 -1.9332 3.5734 C.3 1 UNK1 0.1153 11 C9 -0.0644 -2.8879 4.7392 C.ar 1 UNK1 -0.0010 12 C10 -0.3289 -4.2277 4.5406 C.ar 1 UNK1 -0.0547 13 C11 -0.3094 -5.1053 5.6097 C.ar 1 UNK1 -0.0614 14 C12 -0.0249 -4.6463 6.8837 C.ar 1 UNK1 -0.0611 15 C13 0.2412 -3.3091 7.0948 C.ar 1 UNK1 -0.0519 16 C14 0.2287 -2.4203 6.0198 C.ar 1 UNK1 0.0150 17 C15 0.5141 -0.9832 6.2396 C.2 1 UNK1 0.1714 18 N -0.3067 -0.2567 6.9407 N.2 1 UNK1 -0.0795 19 O1 -1.4172 -0.8598 7.5796 O.2 1 UNK1 -0.3965 20 C16 -2.2947 0.0690 8.2193 C.3 1 UNK1 0.1072 21 C17 1.7341 -0.3733 5.6613 C.2 1 UNK1 0.2660 22 O2 2.5497 -1.0703 5.0906 O.2 1 UNK1 -0.2684 23 N1 1.9393 0.9544 5.7681 N.am 1 UNK1 -0.3131 24 C18 3.1457 1.5575 5.1962 C.3 1 UNK1 0.0004 25 H 0.3351 2.0836 0.0838 H 1 UNK1 0.0278 26 H1 -1.2952 2.0662 -0.6305 H 1 UNK1 0.0278 27 H2 -1.0972 1.9994 1.1372 H 1 UNK1 0.0278 28 H3 -0.8555 0.1128 -2.0046 H 1 UNK1 0.0620 29 H4 -0.7853 -2.3449 -2.1112 H 1 UNK1 0.0621 30 H5 0.5200 -4.4169 -0.1900 H 1 UNK1 0.0279 31 H6 -0.9176 -4.5035 0.8559 H 1 UNK1 0.0279 32 H7 -1.1067 -4.4312 -0.9125 H 1 UNK1 0.0279 33 H8 -0.3949 -0.0482 2.2316 H 1 UNK1 0.0657 34 H9 0.8676 -1.4083 3.5159 H 1 UNK1 0.0748 35 H10 -0.8907 -1.2108 3.7103 H 1 UNK1 0.0748 36 H11 -0.5520 -4.5917 3.5486 H 1 UNK1 0.0622 37 H12 -0.5174 -6.1529 5.4495 H 1 UNK1 0.0618 38 H13 -0.0114 -5.3361 7.7145 H 1 UNK1 0.0618 39 H14 0.4628 -2.9520 8.0896 H 1 UNK1 0.0624 40 H15 -2.7570 0.7089 7.4677 H 1 UNK1 0.0687 41 H16 -3.0694 -0.4757 8.7590 H 1 UNK1 0.0687 42 H17 -1.7271 0.6823 8.9191 H 1 UNK1 0.0687 43 H18 1.2882 1.5107 6.2236 H 1 UNK1 0.1487 44 H19 4.0276 1.1165 5.6608 H 1 UNK1 0.0426 45 H20 3.1701 1.3728 4.1222 H 1 UNK1 0.0426 46 H21 3.1370 2.6318 5.3799 H 1 UNK1 0.0426 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 ar 10 4 29 1 11 5 6 1 12 5 7 ar 13 6 30 1 14 6 31 1 15 6 32 1 16 7 8 ar 17 7 9 1 18 8 33 1 19 9 10 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 36 1 27 13 14 ar 28 13 37 1 29 14 15 ar 30 14 38 1 31 15 16 ar 32 15 39 1 33 16 17 1 34 17 18 2 35 17 21 1 36 18 19 1 37 19 20 1 38 20 40 1 39 20 41 1 40 20 42 1 41 21 22 2 42 21 23 am 43 23 24 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 @MOLECULE FDBD02904 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5547 0.6534 -0.3785 C.3 1 UNK1 -0.0192 2 C1 0.4364 -0.8376 -0.1938 C.2 1 UNK1 0.0770 3 N 0.3235 -1.3369 0.9991 N.2 1 UNK1 -0.0896 4 O 0.3116 -0.4807 2.1269 O.2 1 UNK1 -0.3888 5 C2 0.1819 -1.1648 3.3747 C.3 1 UNK1 0.1435 6 C3 0.1807 -0.1620 4.4996 C.ar 1 UNK1 0.0016 7 C4 0.3231 1.1833 4.2268 C.ar 1 UNK1 -0.0546 8 C5 0.3221 2.1049 5.2583 C.ar 1 UNK1 -0.0614 9 C6 0.1785 1.6848 6.5688 C.ar 1 UNK1 -0.0611 10 C7 0.0354 0.3427 6.8542 C.ar 1 UNK1 -0.0519 11 C8 0.0298 -0.5910 5.8179 C.ar 1 UNK1 0.0151 12 C9 -0.1239 -2.0339 6.1175 C.2 1 UNK1 0.1714 13 N1 0.8046 -2.6641 6.7760 N.2 1 UNK1 -0.0795 14 O1 2.0225 -2.0105 7.0832 O.2 1 UNK1 -0.3965 15 C10 2.9499 -2.8203 7.8087 C.3 1 UNK1 0.1072 16 C11 -1.3349 -2.7589 5.6674 C.2 1 UNK1 0.2660 17 O2 -2.2478 -2.1509 5.1444 O.2 1 UNK1 -0.2684 18 N2 -1.4239 -4.0929 5.8378 N.am 1 UNK1 -0.3131 19 C12 -2.6214 -4.8099 5.3927 C.3 1 UNK1 0.0004 20 C13 0.4487 -1.7221 -1.3587 C.2 1 UNK1 -0.0369 21 C14 0.3428 -3.0555 -1.1936 C.2 1 UNK1 -0.0500 22 C15 0.3552 -3.9455 -2.3657 C.ar 1 UNK1 0.0117 23 C16 -0.4828 -3.6850 -3.4556 C.ar 1 UNK1 0.0495 24 C17 -0.4650 -4.5248 -4.5510 C.ar 1 UNK1 -0.0427 25 C18 0.3781 -5.6218 -4.5729 C.ar 1 UNK1 -0.0590 26 C19 1.2100 -5.8866 -3.4993 C.ar 1 UNK1 -0.0427 27 C20 1.2092 -5.0535 -2.3987 C.ar 1 UNK1 0.0495 28 Cl 2.2537 -5.3879 -1.0531 Cl 1 UNK1 -0.0829 29 Cl1 -1.5422 -2.3100 -3.4301 Cl 1 UNK1 -0.0829 30 H 1.6062 0.9398 -0.3568 H 1 UNK1 0.0294 31 H1 0.1208 0.9363 -1.3375 H 1 UNK1 0.0294 32 H2 0.0228 1.1624 0.4253 H 1 UNK1 0.0294 33 H3 -0.7529 -1.7252 3.3865 H 1 UNK1 0.0775 34 H4 1.0189 -1.8516 3.5012 H 1 UNK1 0.0775 35 H5 0.4358 1.5171 3.2059 H 1 UNK1 0.0622 36 H6 0.4341 3.1567 5.0399 H 1 UNK1 0.0618 37 H7 0.1788 2.4091 7.3700 H 1 UNK1 0.0618 38 H8 -0.0762 0.0159 7.8775 H 1 UNK1 0.0624 39 H9 3.8563 -2.2477 8.0049 H 1 UNK1 0.0687 40 H10 2.5022 -3.1272 8.7539 H 1 UNK1 0.0687 41 H11 3.1984 -3.7037 7.2206 H 1 UNK1 0.0687 42 H12 -0.6952 -4.5782 6.2553 H 1 UNK1 0.1487 43 H13 -2.7490 -4.6725 4.3189 H 1 UNK1 0.0426 44 H14 -2.5119 -5.8718 5.6127 H 1 UNK1 0.0426 45 H15 -3.4944 -4.4187 5.9152 H 1 UNK1 0.0426 46 H16 0.5426 -1.3066 -2.3512 H 1 UNK1 0.0637 47 H17 0.2489 -3.4710 -0.2011 H 1 UNK1 0.0625 48 H18 -1.1111 -4.3253 -5.3930 H 1 UNK1 0.0632 49 H19 0.3867 -6.2753 -5.4327 H 1 UNK1 0.0618 50 H20 1.8647 -6.7452 -3.5243 H 1 UNK1 0.0632 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 20 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 33 1 11 5 34 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 35 1 16 8 9 ar 17 8 36 1 18 9 10 ar 19 9 37 1 20 10 11 ar 21 10 38 1 22 11 12 1 23 12 13 2 24 12 16 1 25 13 14 1 26 14 15 1 27 15 39 1 28 15 40 1 29 15 41 1 30 16 17 2 31 16 18 am 32 18 19 1 33 18 42 1 34 19 43 1 35 19 44 1 36 19 45 1 37 20 21 2 38 20 46 1 39 21 22 1 40 21 47 1 41 22 27 ar 42 22 23 ar 43 23 24 ar 44 23 29 1 45 24 25 ar 46 24 48 1 47 25 26 ar 48 25 49 1 49 26 27 ar 50 26 50 1 51 27 28 1 @MOLECULE FDBD02905 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5931 1.8114 0.4384 C.3 1 UNK1 -0.0598 2 C1 -0.4395 0.3213 0.1269 C.3 1 UNK1 -0.0124 3 C2 0.5954 -0.2931 1.0715 C.3 1 UNK1 -0.0598 4 C3 -1.7851 -0.3811 0.3182 C.3 1 UNK1 0.1208 5 C4 -2.1897 -0.3154 1.7922 C.3 1 UNK1 -0.0301 6 C5 -2.8086 0.2874 -0.5018 C.1 1 UNK1 0.0883 7 N -3.5984 0.8034 -1.1346 N.1 1 UNK1 -0.1943 8 N1 -1.6677 -1.7820 -0.0940 N.am 1 UNK1 -0.2943 9 C6 -2.7356 -2.6002 -0.0127 C.2 1 UNK1 0.2547 10 O -3.7938 -2.1767 0.4016 O.2 1 UNK1 -0.2717 11 C7 -2.6147 -4.0413 -0.4368 C.3 1 UNK1 0.1727 12 C8 -1.6429 -4.7674 0.4955 C.3 1 UNK1 -0.0191 13 O1 -3.8976 -4.6670 -0.3686 O.3 1 UNK1 -0.4784 14 C9 -4.1023 -5.7444 -1.1721 C.ar 1 UNK1 0.1399 15 C10 -3.0562 -6.2590 -1.9235 C.ar 1 UNK1 -0.0171 16 C11 -3.2659 -7.3539 -2.7395 C.ar 1 UNK1 -0.0398 17 C12 -4.5187 -7.9377 -2.8078 C.ar 1 UNK1 0.0426 18 C13 -5.5639 -7.4265 -2.0595 C.ar 1 UNK1 -0.0215 19 C14 -5.3569 -6.3345 -1.2372 C.ar 1 UNK1 0.0839 20 Cl -6.6685 -5.6930 -0.2981 Cl 1 UNK1 -0.0797 21 Cl1 -4.7791 -9.3130 -3.8346 Cl 1 UNK1 -0.0835 22 H 0.3655 2.3118 0.3021 H 1 UNK1 0.0233 23 H1 -1.3304 2.2491 -0.2346 H 1 UNK1 0.0233 24 H2 -0.9240 1.9347 1.4696 H 1 UNK1 0.0233 25 H3 -0.1086 0.1980 -0.9044 H 1 UNK1 0.0326 26 H4 0.7049 -1.3546 0.8496 H 1 UNK1 0.0233 27 H5 1.5541 0.2073 0.9352 H 1 UNK1 0.0233 28 H6 0.2645 -0.1698 2.1027 H 1 UNK1 0.0233 29 H7 -2.2771 0.7269 2.0989 H 1 UNK1 0.0260 30 H8 -3.1484 -0.8159 1.9285 H 1 UNK1 0.0260 31 H9 -1.4319 -0.8105 2.3994 H 1 UNK1 0.0260 32 H10 -0.8213 -2.1207 -0.4255 H 1 UNK1 0.1503 33 H11 -2.2411 -4.0889 -1.4596 H 1 UNK1 0.0828 34 H12 -1.5555 -5.8097 0.1889 H 1 UNK1 0.0270 35 H13 -0.6644 -4.2901 0.4436 H 1 UNK1 0.0270 36 H14 -2.0165 -4.7198 1.5184 H 1 UNK1 0.0270 37 H15 -2.0782 -5.8038 -1.8710 H 1 UNK1 0.0655 38 H16 -2.4514 -7.7544 -3.3248 H 1 UNK1 0.0633 39 H17 -6.5410 -7.8833 -2.1144 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 25 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 6 1 13 4 8 1 14 5 29 1 15 5 30 1 16 5 31 1 17 6 7 3 18 8 9 am 19 8 32 1 20 9 10 2 21 9 11 1 22 11 12 1 23 11 13 1 24 11 33 1 25 12 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 37 1 33 16 17 ar 34 16 38 1 35 17 18 ar 36 17 21 1 37 18 19 ar 38 18 39 1 39 19 20 1 @MOLECULE FDBD02906 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5033 1.1016 0.1734 C.3 1 UNK1 -0.0493 2 C1 0.4569 0.0455 -0.3777 C.3 1 UNK1 0.0118 3 N 1.0837 -0.6726 0.7348 N.am 1 UNK1 -0.3008 4 C2 0.4541 -1.8803 1.2746 C.3 1 UNK1 0.0034 5 C3 2.2395 -0.2221 1.2618 C.2 1 UNK1 0.2470 6 O 2.8111 0.7235 0.7546 O.2 1 UNK1 -0.2700 7 C4 2.8113 -0.8768 2.4545 C.ar 1 UNK1 0.0446 8 C5 2.0870 -0.9211 3.6464 C.ar 1 UNK1 -0.0485 9 C6 2.6262 -1.5341 4.7578 C.ar 1 UNK1 -0.0494 10 C7 3.8860 -2.1080 4.7004 C.ar 1 UNK1 0.0554 11 C8 4.6171 -2.0740 3.5306 C.ar 1 UNK1 -0.0417 12 C9 4.0876 -1.4652 2.3955 C.ar 1 UNK1 -0.0051 13 C10 4.8687 -1.4264 1.1377 C.ar 1 UNK1 -0.0135 14 C11 4.3317 -1.9578 -0.0348 C.ar 1 UNK1 -0.0503 15 C12 5.0599 -1.9212 -1.2058 C.ar 1 UNK1 -0.0157 16 C13 6.3270 -1.3569 -1.2205 C.ar 1 UNK1 0.1615 17 C14 6.8687 -0.8250 -0.0526 C.ar 1 UNK1 0.1621 18 C15 6.1403 -0.8532 1.1224 C.ar 1 UNK1 -0.0086 19 O1 8.1114 -0.2726 -0.0694 O.3 1 UNK1 -0.4914 20 C16 8.6041 0.2537 1.1644 C.3 1 UNK1 0.0790 21 O2 7.0413 -1.3233 -2.3764 O.3 1 UNK1 -0.4915 22 C17 6.4255 -1.8869 -3.5362 C.3 1 UNK1 0.0790 23 C18 4.4618 -2.7732 5.9239 C.3 1 UNK1 0.4174 24 F 3.5466 -2.6829 6.9782 F 1 UNK1 -0.1659 25 F1 4.7200 -4.1196 5.6447 F 1 UNK1 -0.1659 26 F2 5.6532 -2.1349 6.2846 F 1 UNK1 -0.1659 27 H -0.9611 1.6261 -0.6391 H 1 UNK1 0.0245 28 H1 0.0392 1.7930 0.7838 H 1 UNK1 0.0245 29 H2 -1.2595 0.6242 0.7610 H 1 UNK1 0.0245 30 H3 1.2131 0.5229 -0.9653 H 1 UNK1 0.0462 31 H4 -0.0856 -0.6459 -0.9881 H 1 UNK1 0.0462 32 H5 -0.4478 -2.0835 0.7359 H 1 UNK1 0.0429 33 H6 0.2257 -1.7314 2.3093 H 1 UNK1 0.0429 34 H7 1.1245 -2.7080 1.1728 H 1 UNK1 0.0429 35 H8 1.1482 -0.4953 3.6961 H 1 UNK1 0.0625 36 H9 2.0880 -1.5656 5.6378 H 1 UNK1 0.0623 37 H10 5.5565 -2.4998 3.4969 H 1 UNK1 0.0629 38 H11 3.3894 -2.3785 -0.0263 H 1 UNK1 0.0625 39 H12 4.6612 -2.3144 -2.0727 H 1 UNK1 0.0655 40 H13 6.5366 -0.4510 1.9862 H 1 UNK1 0.0661 41 H14 9.5844 0.6556 1.0146 H 1 UNK1 0.0660 42 H15 8.6467 -0.5279 1.8939 H 1 UNK1 0.0660 43 H16 7.9501 1.0275 1.5086 H 1 UNK1 0.0660 44 H17 7.0883 -1.7968 -4.3713 H 1 UNK1 0.0660 45 H18 5.5150 -1.3654 -3.7456 H 1 UNK1 0.0660 46 H19 6.2121 -2.9205 -3.3601 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 am 5 5 6 2 6 5 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 23 1 13 11 12 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 21 1 21 17 18 ar 22 17 19 1 23 19 20 1 24 21 22 1 25 23 24 1 26 23 25 1 27 23 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 2 31 1 33 4 32 1 34 4 33 1 35 4 34 1 36 8 35 1 37 9 36 1 38 11 37 1 39 14 38 1 40 15 39 1 41 18 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @MOLECULE FDBD02907 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4915 1.6644 0.1158 C.3 1 UNK1 -0.0198 2 C1 -0.7283 0.3652 0.1428 C.ar 1 UNK1 0.0736 3 C2 -0.1452 -0.2786 -0.9724 C.ar 1 UNK1 0.0959 4 C3 0.4541 -1.4349 -0.5076 C.ar 1 UNK1 0.1392 5 Cl 1.3171 -2.6007 -1.4614 Cl 1 UNK1 -0.0616 6 N 0.2455 -1.4894 0.8186 N.ar 1 UNK1 -0.2551 7 C4 0.7102 -2.5507 1.7152 C.3 1 UNK1 0.0318 8 N1 -0.4854 -0.3588 1.1999 N.ar 1 UNK1 -0.1746 9 C5 -0.1711 0.1935 -2.3672 C.2 1 UNK1 0.2530 10 O 0.7141 0.9180 -2.7805 O.2 1 UNK1 -0.2697 11 N2 -1.1756 -0.1774 -3.1856 N.am 1 UNK1 -0.2810 12 C6 -1.2449 0.3359 -4.4849 C.ar 1 UNK1 0.0397 13 C7 -0.0900 0.7670 -5.1269 C.ar 1 UNK1 -0.0401 14 C8 -0.1621 1.2732 -6.4096 C.ar 1 UNK1 -0.0596 15 C9 -1.3823 1.3522 -7.0575 C.ar 1 UNK1 -0.0554 16 C10 -2.5309 0.9251 -6.4231 C.ar 1 UNK1 -0.0090 17 C11 -2.4644 0.4111 -5.1385 C.ar 1 UNK1 0.0080 18 C12 -3.8703 0.0387 -4.7302 C.3 1 UNK1 0.0840 19 C13 -4.1369 0.4846 -3.2910 C.3 1 UNK1 -0.0344 20 O1 -4.7436 0.7380 -5.6359 O.3 1 UNK1 -0.3617 21 C14 -3.9798 0.8806 -6.8495 C.3 1 UNK1 0.0899 22 C15 -4.3551 2.1833 -7.5586 C.3 1 UNK1 -0.0318 23 C16 -4.2290 -0.3138 -7.7726 C.3 1 UNK1 -0.0318 24 H -0.8008 2.4947 0.2629 H 1 UNK1 0.0293 25 H1 -1.9901 1.7729 -0.8474 H 1 UNK1 0.0293 26 H2 -2.2356 1.6653 0.9123 H 1 UNK1 0.0293 27 H3 1.6995 -2.2971 2.0963 H 1 UNK1 0.0473 28 H4 0.0150 -2.6526 2.5485 H 1 UNK1 0.0473 29 H5 0.7619 -3.4919 1.1680 H 1 UNK1 0.0473 30 H6 -1.8505 -0.8004 -2.8736 H 1 UNK1 0.1551 31 H7 0.8632 0.7064 -4.6227 H 1 UNK1 0.0636 32 H8 0.7355 1.6085 -6.9080 H 1 UNK1 0.0618 33 H9 -1.4358 1.7488 -8.0606 H 1 UNK1 0.0621 34 H10 -4.0156 -1.0376 -4.8225 H 1 UNK1 0.0644 35 H11 -3.9297 1.5506 -3.1967 H 1 UNK1 0.0258 36 H12 -5.1799 0.2935 -3.0387 H 1 UNK1 0.0258 37 H13 -3.4910 -0.0725 -2.6125 H 1 UNK1 0.0258 38 H14 -4.1685 3.0261 -6.8931 H 1 UNK1 0.0261 39 H15 -3.7530 2.2924 -8.4607 H 1 UNK1 0.0261 40 H16 -5.4111 2.1595 -7.8274 H 1 UNK1 0.0261 41 H17 -5.2844 -0.3505 -8.0424 H 1 UNK1 0.0261 42 H18 -3.6267 -0.2076 -8.6748 H 1 UNK1 0.0261 43 H19 -3.9533 -1.2344 -7.2581 H 1 UNK1 0.0261 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 9 1 9 4 5 1 10 4 6 ar 11 6 7 1 12 6 8 ar 13 7 27 1 14 7 28 1 15 7 29 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 30 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 31 1 24 14 15 ar 25 14 32 1 26 15 16 ar 27 15 33 1 28 16 21 1 29 16 17 ar 30 17 18 1 31 18 19 1 32 18 20 1 33 18 34 1 34 19 35 1 35 19 36 1 36 19 37 1 37 20 21 1 38 21 22 1 39 21 23 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @MOLECULE FDBD02908 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0594 -0.3922 -2.9947 C.3 1 UNK1 -0.0281 2 C1 0.7974 0.8622 -2.8126 C.3 1 UNK1 0.0946 3 C2 -0.0482 2.1039 -3.1027 C.3 1 UNK1 -0.0281 4 O 1.2805 0.9182 -1.4689 O.3 1 UNK1 -0.4894 5 C3 2.4163 0.2293 -1.1936 C.ar 1 UNK1 0.1212 6 C4 2.9975 0.3264 0.0662 C.ar 1 UNK1 -0.0192 7 C5 4.1411 -0.3639 0.3513 C.ar 1 UNK1 -0.0475 8 C6 4.7328 -1.1732 -0.6264 C.ar 1 UNK1 0.0227 9 C7 4.1480 -1.2713 -1.8951 C.ar 1 UNK1 -0.0365 10 C8 4.7781 -2.1399 -2.9531 C.3 1 UNK1 -0.0389 11 C9 2.9924 -0.5759 -2.1703 C.ar 1 UNK1 -0.0163 12 C10 5.9626 -1.9161 -0.3225 C.2 1 UNK1 0.1860 13 O1 6.4706 -2.6205 -1.1693 O.2 1 UNK1 -0.2898 14 C11 6.5935 -1.8032 1.0414 C.3 1 UNK1 0.0919 15 C12 7.6609 -2.8878 1.2009 C.3 1 UNK1 -0.0367 16 C13 7.2405 -0.4249 1.1915 C.3 1 UNK1 -0.0367 17 N 5.5654 -1.9748 2.0708 N.am 1 UNK1 -0.2987 18 C14 5.8981 -1.8998 3.3746 C.2 1 UNK1 0.2517 19 O2 7.0527 -1.6895 3.6969 O.2 1 UNK1 -0.2696 20 C15 4.8693 -2.0715 4.4046 C.ar 1 UNK1 0.0767 21 C16 5.0803 -2.0122 5.7534 C.ar 1 UNK1 -0.0312 22 C17 6.4312 -1.7558 6.3702 C.3 1 UNK1 -0.0385 23 C18 3.9375 -2.2092 6.4917 C.ar 1 UNK1 -0.0511 24 C19 2.8281 -2.4226 5.7744 C.ar 1 UNK1 -0.0233 25 S 3.1647 -2.3793 4.1024 S.2 1 UNK1 -0.0918 26 H 0.5430 -1.2768 -2.7880 H 1 UNK1 0.0265 27 H1 -0.9037 -0.3587 -2.3061 H 1 UNK1 0.0265 28 H2 -0.4279 -0.4349 -4.0196 H 1 UNK1 0.0265 29 H3 1.6417 0.8286 -3.5012 H 1 UNK1 0.0727 30 H4 -0.8925 2.1375 -2.4141 H 1 UNK1 0.0265 31 H5 0.5622 2.9976 -2.9729 H 1 UNK1 0.0265 32 H6 -0.4167 2.0612 -4.1276 H 1 UNK1 0.0265 33 H7 2.5431 0.9502 0.8217 H 1 UNK1 0.0654 34 H8 4.5892 -0.2853 1.3308 H 1 UNK1 0.0626 35 H9 4.4665 -3.1742 -2.8072 H 1 UNK1 0.0278 36 H10 4.4601 -1.8003 -3.9389 H 1 UNK1 0.0278 37 H11 5.8636 -2.0736 -2.8787 H 1 UNK1 0.0278 38 H12 2.5378 -0.6490 -3.1473 H 1 UNK1 0.0657 39 H13 8.4259 -2.7601 0.4350 H 1 UNK1 0.0254 40 H14 8.1172 -2.8062 2.1874 H 1 UNK1 0.0254 41 H15 7.2000 -3.8697 1.0939 H 1 UNK1 0.0254 42 H16 6.4801 0.3477 1.0779 H 1 UNK1 0.0254 43 H17 7.6969 -0.3433 2.1781 H 1 UNK1 0.0254 44 H18 8.0055 -0.2973 0.4257 H 1 UNK1 0.0254 45 H19 4.6451 -2.1424 1.8139 H 1 UNK1 0.1500 46 H20 6.5722 -0.6832 6.5033 H 1 UNK1 0.0278 47 H21 6.4887 -2.2528 7.3386 H 1 UNK1 0.0278 48 H22 7.2098 -2.1460 5.7148 H 1 UNK1 0.0278 49 H23 3.9353 -2.1932 7.5715 H 1 UNK1 0.0626 50 H24 1.8495 -2.5950 6.1975 H 1 UNK1 0.0694 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 5 11 ar 13 5 6 ar 14 6 7 ar 15 6 33 1 16 7 8 ar 17 7 34 1 18 8 9 ar 19 8 12 1 20 9 10 1 21 9 11 ar 22 10 35 1 23 10 36 1 24 10 37 1 25 11 38 1 26 12 13 2 27 12 14 1 28 14 15 1 29 14 16 1 30 14 17 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 42 1 35 16 43 1 36 16 44 1 37 17 18 am 38 17 45 1 39 18 19 2 40 18 20 1 41 20 25 ar 42 20 21 ar 43 21 22 1 44 21 23 ar 45 22 46 1 46 22 47 1 47 22 48 1 48 23 24 ar 49 23 49 1 50 24 25 ar 51 24 50 1 @MOLECULE FDBD02909 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0078 1.5020 -0.0975 C.3 1 UNK1 -0.0624 2 C1 0.0078 -0.0279 -0.0865 C.3 1 UNK1 -0.0428 3 C2 0.7578 -0.5213 1.1524 C.3 1 UNK1 -0.0624 4 C3 -1.4292 -0.5523 -0.0552 C.3 1 UNK1 -0.0250 5 C4 -2.1453 -0.4198 -1.4496 C.3 1 UNK1 -0.0119 6 C5 -1.2030 -1.2991 -2.3316 C.3 1 UNK1 -0.0454 7 C6 -0.7645 -2.4435 -1.3865 C.3 1 UNK1 -0.0453 8 C7 -1.4926 -2.1241 -0.0424 C.3 1 UNK1 -0.0102 9 C8 -2.9749 -2.3321 -0.3578 C.ar 1 UNK1 -0.0193 10 C9 -3.3681 -1.3059 -1.2050 C.ar 1 UNK1 -0.0388 11 C10 -4.6666 -1.2394 -1.6561 C.ar 1 UNK1 -0.0579 12 C11 -5.5834 -2.2005 -1.2628 C.ar 1 UNK1 -0.0597 13 C12 -5.1982 -3.2241 -0.4196 C.ar 1 UNK1 -0.0402 14 C13 -3.8860 -3.2930 0.0375 C.ar 1 UNK1 0.0374 15 N -3.4916 -4.3279 0.8917 N.am 1 UNK1 -0.2812 16 C14 -4.3600 -4.8239 1.7952 C.2 1 UNK1 0.2517 17 O -5.4503 -4.3048 1.9392 O.2 1 UNK1 -0.2697 18 C15 -3.9883 -5.9956 2.6087 C.ar 1 UNK1 0.0831 19 C16 -2.7910 -6.6811 2.5593 C.ar 1 UNK1 0.0378 20 N1 -2.8607 -7.6767 3.4574 N.ar 1 UNK1 -0.2733 21 C17 -1.8049 -8.6534 3.7363 C.3 1 UNK1 0.0302 22 N2 -4.1115 -7.6239 4.0825 N.ar 1 UNK1 -0.1700 23 C18 -4.7884 -6.6237 3.5895 C.ar 1 UNK1 0.1401 24 C19 -6.1830 -6.2157 3.9889 C.3 1 UNK1 0.2832 25 F -6.4010 -6.5507 5.3296 F 1 UNK1 -0.2022 26 F1 -6.3302 -4.8343 3.8235 F 1 UNK1 -0.2022 27 H 1.0159 1.8757 -0.1198 H 1 UNK1 0.0232 28 H1 -0.5422 1.8536 -0.9801 H 1 UNK1 0.0232 29 H2 -0.5083 1.8668 0.7995 H 1 UNK1 0.0232 30 H3 0.5083 -0.3926 -0.9835 H 1 UNK1 0.0299 31 H4 0.2574 -0.1566 2.0494 H 1 UNK1 0.0232 32 H5 0.7689 -1.6112 1.1603 H 1 UNK1 0.0232 33 H6 1.7816 -0.1477 1.1301 H 1 UNK1 0.0232 34 H7 -2.0081 -0.1072 0.7539 H 1 UNK1 0.0315 35 H8 -2.3459 0.5924 -1.8007 H 1 UNK1 0.0352 36 H9 -1.7448 -1.6981 -3.1891 H 1 UNK1 0.0271 37 H10 -0.3384 -0.7220 -2.6596 H 1 UNK1 0.0271 38 H11 -1.0896 -3.4076 -1.7775 H 1 UNK1 0.0271 39 H12 0.3165 -2.4313 -1.2477 H 1 UNK1 0.0271 40 H13 -1.1032 -2.6208 0.8463 H 1 UNK1 0.0352 41 H14 -4.9703 -0.4395 -2.3151 H 1 UNK1 0.0620 42 H15 -6.6026 -2.1489 -1.6164 H 1 UNK1 0.0618 43 H16 -5.9158 -3.9714 -0.1150 H 1 UNK1 0.0636 44 H17 -2.5930 -4.6887 0.8338 H 1 UNK1 0.1551 45 H18 -1.9524 -6.4576 1.9165 H 1 UNK1 0.0834 46 H19 -1.1572 -8.2727 4.5260 H 1 UNK1 0.0473 47 H20 -2.2548 -9.5931 4.0568 H 1 UNK1 0.0473 48 H21 -1.2174 -8.8211 2.8336 H 1 UNK1 0.0473 49 H22 -6.9073 -6.7358 3.3620 H 1 UNK1 0.1089 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 30 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 8 1 12 4 5 1 13 4 34 1 14 5 10 1 15 5 6 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 9 14 ar 26 9 10 ar 27 10 11 ar 28 11 12 ar 29 11 41 1 30 12 13 ar 31 12 42 1 32 13 14 ar 33 13 43 1 34 14 15 1 35 15 16 am 36 15 44 1 37 16 17 2 38 16 18 1 39 18 23 ar 40 18 19 ar 41 19 20 ar 42 19 45 1 43 20 21 1 44 20 22 ar 45 21 46 1 46 21 47 1 47 21 48 1 48 22 23 ar 49 23 24 1 50 24 25 1 51 24 26 1 52 24 49 1 @MOLECULE FDBD02910 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8543 2.0528 0.6306 C.3 1 UNK1 -0.0396 2 C1 -1.8174 0.5552 0.4665 C.ar 1 UNK1 -0.0470 3 C2 -2.1490 -0.0149 -0.7489 C.ar 1 UNK1 -0.0584 4 C3 -2.1162 -1.3884 -0.9026 C.ar 1 UNK1 -0.0551 5 C4 -1.7523 -2.1950 0.1585 C.ar 1 UNK1 -0.0088 6 C5 -1.7167 -3.6921 -0.0098 C.3 1 UNK1 -0.0362 7 C6 -1.4192 -1.6255 1.3786 C.ar 1 UNK1 0.1241 8 C7 -1.4470 -0.2464 1.5286 C.ar 1 UNK1 -0.0167 9 O -1.0608 -2.4167 2.4238 O.3 1 UNK1 -0.4871 10 C8 -0.7308 -1.7616 3.6502 C.3 1 UNK1 0.1150 11 C9 -0.3614 -2.7916 4.6864 C.ar 1 UNK1 -0.0043 12 C10 -0.4918 -4.1378 4.4000 C.ar 1 UNK1 -0.0550 13 C11 -0.1531 -5.0825 5.3504 C.ar 1 UNK1 -0.0614 14 C12 0.3166 -4.6811 6.5873 C.ar 1 UNK1 -0.0614 15 C13 0.4478 -3.3353 6.8732 C.ar 1 UNK1 -0.0553 16 C14 0.1130 -2.3904 5.9210 C.ar 1 UNK1 -0.0037 17 C15 0.2561 -0.9230 6.2328 C.3 1 UNK1 0.1592 18 C16 -0.9718 -0.4424 6.9625 C.2 1 UNK1 0.2462 19 O1 -0.8842 -0.0592 8.1099 O.2 1 UNK1 -0.2726 20 N -2.1672 -0.4385 6.3402 N.am 1 UNK1 -0.3160 21 C17 -3.3395 0.1308 7.0093 C.3 1 UNK1 0.0001 22 O2 1.4080 -0.7206 7.0539 O.3 1 UNK1 -0.3659 23 C18 2.0352 0.5505 6.8722 C.3 1 UNK1 0.0379 24 H -0.8817 2.4708 0.3709 H 1 UNK1 0.0278 25 H1 -2.6169 2.4716 -0.0260 H 1 UNK1 0.0278 26 H2 -2.0909 2.2992 1.6657 H 1 UNK1 0.0278 27 H3 -2.4345 0.6138 -1.5793 H 1 UNK1 0.0620 28 H4 -2.3756 -1.8313 -1.8529 H 1 UNK1 0.0621 29 H5 -0.7251 -3.9967 -0.3447 H 1 UNK1 0.0279 30 H6 -1.9410 -4.1704 0.9436 H 1 UNK1 0.0279 31 H7 -2.4583 -3.9923 -0.7502 H 1 UNK1 0.0279 32 H8 -1.1878 0.1994 2.4775 H 1 UNK1 0.0657 33 H9 0.1128 -1.0906 3.4880 H 1 UNK1 0.0748 34 H10 -1.5897 -1.1878 3.9982 H 1 UNK1 0.0748 35 H11 -0.8587 -4.4513 3.4338 H 1 UNK1 0.0621 36 H12 -0.2556 -6.1341 5.1269 H 1 UNK1 0.0618 37 H13 0.5806 -5.4193 7.3301 H 1 UNK1 0.0618 38 H14 0.8144 -3.0218 7.8395 H 1 UNK1 0.0621 39 H15 0.3691 -0.3636 5.3041 H 1 UNK1 0.0744 40 H16 -2.2514 -0.8127 5.4492 H 1 UNK1 0.1484 41 H17 -3.5272 -0.4105 7.9366 H 1 UNK1 0.0426 42 H18 -3.1556 1.1817 7.2329 H 1 UNK1 0.0426 43 H19 -4.2080 0.0449 6.3563 H 1 UNK1 0.0426 44 H20 1.3263 1.3430 7.1116 H 1 UNK1 0.0524 45 H21 2.9006 0.6260 7.5306 H 1 UNK1 0.0524 46 H22 2.3572 0.6519 5.8358 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 28 1 11 5 6 1 12 5 7 ar 13 6 29 1 14 6 30 1 15 6 31 1 16 7 8 ar 17 7 9 1 18 8 32 1 19 9 10 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 35 1 27 13 14 ar 28 13 36 1 29 14 15 ar 30 14 37 1 31 15 16 ar 32 15 38 1 33 16 17 1 34 17 18 1 35 17 22 1 36 17 39 1 37 18 19 2 38 18 20 am 39 20 21 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 44 22 23 1 45 23 44 1 46 23 45 1 47 23 46 1 @MOLECULE FDBD02911 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK1 -0.1158 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK1 -0.0648 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK1 0.1498 4 O 1.3227 1.9624 -0.0000 O.3 1 UNK1 -0.4759 5 C3 1.4826 3.3129 0.0057 C.ar 1 UNK1 0.1633 6 C4 0.3736 4.1433 0.0265 C.ar 1 UNK1 -0.0160 7 C5 0.5378 5.5159 0.0328 C.ar 1 UNK1 -0.0548 8 C6 1.8073 6.0633 0.0179 C.ar 1 UNK1 -0.0422 9 C7 1.9806 7.5603 0.0243 C.3 1 UNK1 -0.0119 10 C8 2.0600 8.0583 1.4688 C.3 1 UNK1 0.0157 11 N 2.2285 9.5136 1.4750 N.am 1 UNK1 -0.3126 12 C9 2.3227 10.1761 2.6450 C.2 1 UNK1 0.2465 13 O1 2.2680 9.5674 3.6926 O.2 1 UNK1 -0.2726 14 C10 2.4961 11.6730 2.6514 C.3 1 UNK1 0.1604 15 C11 1.2662 12.3236 2.0724 C.ar 1 UNK1 -0.0099 16 C12 0.1764 12.5845 2.8819 C.ar 1 UNK1 -0.0543 17 C13 -0.9518 13.1812 2.3515 C.ar 1 UNK1 -0.0430 18 C14 -0.9904 13.5173 1.0100 C.ar 1 UNK1 0.0410 19 C15 0.1006 13.2560 0.2002 C.ar 1 UNK1 -0.0430 20 C16 1.2304 12.6644 0.7331 C.ar 1 UNK1 -0.0543 21 Cl -2.4073 14.2663 0.3428 Cl 1 UNK1 -0.0835 22 O2 2.6867 12.1247 3.9937 O.3 1 UNK1 -0.3503 23 C17 3.4939 13.2989 4.1027 C.3 1 UNK1 0.1095 24 C18 3.6247 13.6745 5.5199 C.1 1 UNK1 -0.0773 25 C19 3.7291 13.9741 6.6503 C.1 1 UNK1 -0.1169 26 C20 2.9180 5.2405 -0.0025 C.ar 1 UNK1 -0.0131 27 C21 2.7604 3.8638 -0.0035 C.ar 1 UNK1 0.1618 28 O3 3.8520 3.0530 -0.0231 O.3 1 UNK1 -0.4914 29 C22 5.1319 3.6884 -0.0419 C.3 1 UNK1 0.0790 30 H 0.0322 -2.2278 -0.0102 H 1 UNK1 0.1229 31 H1 -0.5451 1.8289 -0.8729 H 1 UNK1 0.0837 32 H2 -0.5281 1.8193 0.9069 H 1 UNK1 0.0837 33 H3 -0.6192 3.7182 0.0375 H 1 UNK1 0.0655 34 H4 -0.3274 6.1621 0.0491 H 1 UNK1 0.0621 35 H5 2.8990 7.8220 -0.5012 H 1 UNK1 0.0328 36 H6 1.1311 8.0266 -0.4746 H 1 UNK1 0.0328 37 H7 1.1416 7.7967 1.9943 H 1 UNK1 0.0465 38 H8 2.9095 7.5921 1.9677 H 1 UNK1 0.0465 39 H9 2.2722 10.0004 0.6372 H 1 UNK1 0.1488 40 H10 3.3655 11.9407 2.0510 H 1 UNK1 0.0744 41 H11 0.2065 12.3218 3.9291 H 1 UNK1 0.0622 42 H12 -1.8032 13.3847 2.9840 H 1 UNK1 0.0632 43 H13 0.0709 13.5179 -0.8471 H 1 UNK1 0.0632 44 H14 2.0822 12.4607 0.1012 H 1 UNK1 0.0622 45 H15 4.4817 13.1006 3.6867 H 1 UNK1 0.0697 46 H16 3.0249 14.1146 3.5524 H 1 UNK1 0.0697 47 H17 3.8224 14.2420 7.6612 H 1 UNK1 0.1229 48 H18 3.9086 5.6707 -0.0138 H 1 UNK1 0.0658 49 H19 5.2431 4.3078 0.8480 H 1 UNK1 0.0660 50 H20 5.9141 2.9294 -0.0564 H 1 UNK1 0.0660 51 H21 5.2146 4.3125 -0.9317 H 1 UNK1 0.0660 @BOND 1 1 2 3 2 1 30 1 3 2 3 1 4 3 4 1 5 3 31 1 6 3 32 1 7 4 5 1 8 5 27 ar 9 5 6 ar 10 6 7 ar 11 6 33 1 12 7 8 ar 13 7 34 1 14 8 9 1 15 8 26 ar 16 9 10 1 17 9 35 1 18 9 36 1 19 10 11 1 20 10 37 1 21 10 38 1 22 11 12 am 23 11 39 1 24 12 13 2 25 12 14 1 26 14 15 1 27 14 22 1 28 14 40 1 29 15 20 ar 30 15 16 ar 31 16 17 ar 32 16 41 1 33 17 18 ar 34 17 42 1 35 18 19 ar 36 18 21 1 37 19 20 ar 38 19 43 1 39 20 44 1 40 22 23 1 41 23 24 1 42 23 45 1 43 23 46 1 44 24 25 3 45 25 47 1 46 26 27 ar 47 26 48 1 48 27 28 1 49 28 29 1 50 29 49 1 51 29 50 1 52 29 51 1 @MOLECULE FDBD02912 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6108 -1.6750 -2.8789 C.3 1 UNK1 0.0004 2 N 0.8371 -1.5832 -1.6383 N.am 1 UNK1 -0.3131 3 C1 -0.3277 -2.2508 -1.5196 C.2 1 UNK1 0.2661 4 O -0.7361 -2.9288 -2.4416 O.2 1 UNK1 -0.2684 5 C2 -1.1103 -2.1579 -0.2647 C.2 1 UNK1 0.1746 6 N1 -0.6343 -1.4989 0.7519 N.2 1 UNK1 -0.0794 7 O1 -1.4235 -1.3239 1.9145 O.2 1 UNK1 -0.3965 8 C3 -0.8217 -0.4882 2.9051 C.3 1 UNK1 0.1072 9 C4 -2.4332 -2.8147 -0.1673 C.ar 1 UNK1 0.0509 10 C5 -3.5881 -2.0464 -0.0206 C.ar 1 UNK1 -0.0488 11 C6 -4.8182 -2.6636 0.0693 C.ar 1 UNK1 -0.0609 12 C7 -4.9121 -4.0440 0.0149 C.ar 1 UNK1 -0.0582 13 C8 -3.7754 -4.8156 -0.1301 C.ar 1 UNK1 -0.0187 14 C9 -2.5323 -4.2098 -0.2276 C.ar 1 UNK1 0.1378 15 O2 -1.4144 -4.9669 -0.3707 O.3 1 UNK1 -0.4554 16 C10 -0.7200 -5.2972 0.7496 C.ar 1 UNK1 0.1285 17 C11 -1.2247 -4.9733 2.0009 C.ar 1 UNK1 -0.0193 18 C12 -0.5167 -5.3102 3.1382 C.ar 1 UNK1 -0.0583 19 C13 0.6941 -5.9691 3.0305 C.ar 1 UNK1 -0.0615 20 C14 1.1995 -6.2926 1.7848 C.ar 1 UNK1 -0.0583 21 C15 0.4924 -5.9639 0.6445 C.ar 1 UNK1 -0.0193 22 H 2.5149 -1.0728 -2.7887 H 1 UNK1 0.0426 23 H1 1.8833 -2.7145 -3.0611 H 1 UNK1 0.0426 24 H2 1.0099 -1.3059 -3.7100 H 1 UNK1 0.0426 25 H3 1.1631 -1.0420 -0.9023 H 1 UNK1 0.1487 26 H4 -1.4469 -0.4750 3.7979 H 1 UNK1 0.0687 27 H5 0.1647 -0.8771 3.1581 H 1 UNK1 0.0687 28 H6 -0.7237 0.5249 2.5151 H 1 UNK1 0.0687 29 H7 -3.5191 -0.9695 0.0229 H 1 UNK1 0.0625 30 H8 -5.7118 -2.0679 0.1828 H 1 UNK1 0.0618 31 H9 -5.8789 -4.5199 0.0867 H 1 UNK1 0.0619 32 H10 -3.8557 -5.8919 -0.1714 H 1 UNK1 0.0654 33 H11 -2.1701 -4.4580 2.0856 H 1 UNK1 0.0654 34 H12 -0.9091 -5.0583 4.1124 H 1 UNK1 0.0619 35 H13 1.2463 -6.2313 3.9209 H 1 UNK1 0.0618 36 H14 2.1457 -6.8070 1.7033 H 1 UNK1 0.0619 37 H15 0.8876 -6.2168 -0.3282 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 am 6 2 25 1 7 3 4 2 8 3 5 1 9 5 6 2 10 5 9 1 11 6 7 1 12 7 8 1 13 8 26 1 14 8 27 1 15 8 28 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 29 1 20 11 12 ar 21 11 30 1 22 12 13 ar 23 12 31 1 24 13 14 ar 25 13 32 1 26 14 15 1 27 15 16 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 34 1 34 19 20 ar 35 19 35 1 36 20 21 ar 37 20 36 1 38 21 37 1 @MOLECULE FDBD02913 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9357 0.9637 0.1393 C.3 1 UNK1 -0.0170 2 C1 -0.4432 -0.4606 0.1376 C.2 1 UNK1 0.1072 3 N 0.0296 -0.9827 1.2224 N.2 1 UNK1 -0.0879 4 O 0.1908 -0.1842 2.3806 O.2 1 UNK1 -0.3968 5 C2 0.8260 -0.8592 3.4682 C.3 1 UNK1 0.1072 6 C3 -0.5003 -1.2598 -1.1022 C.2 1 UNK1 0.1507 7 N1 -0.8682 -0.7009 -2.2224 N.2 1 UNK1 -0.0816 8 O1 -1.0639 0.7002 -2.2837 O.2 1 UNK1 -0.3965 9 C4 -1.4650 1.1752 -3.5704 C.3 1 UNK1 0.1072 10 C5 -0.1413 -2.6915 -1.0746 C.2 1 UNK1 0.1073 11 N2 0.1418 -3.2657 0.0492 N.2 1 UNK1 -0.0873 12 O2 0.5939 -4.6075 0.0645 O.2 1 UNK1 -0.3887 13 C6 0.9776 -5.0768 1.3586 C.3 1 UNK1 0.1435 14 C7 1.5411 -6.4695 1.2411 C.ar 1 UNK1 0.0016 15 C8 1.5900 -7.0942 0.0115 C.ar 1 UNK1 -0.0546 16 C9 2.1070 -8.3725 -0.0979 C.ar 1 UNK1 -0.0614 17 C10 2.5780 -9.0327 1.0233 C.ar 1 UNK1 -0.0611 18 C11 2.5345 -8.4186 2.2579 C.ar 1 UNK1 -0.0519 19 C12 2.0195 -7.1275 2.3737 C.ar 1 UNK1 0.0151 20 C13 1.9704 -6.4622 3.6967 C.2 1 UNK1 0.1714 21 N3 1.2775 -6.9884 4.6641 N.2 1 UNK1 -0.0795 22 O3 0.6440 -8.2415 4.4810 O.2 1 UNK1 -0.3965 23 C14 -0.1728 -8.6462 5.5816 C.3 1 UNK1 0.1072 24 C15 2.7101 -5.1979 3.9180 C.2 1 UNK1 0.2660 25 O4 3.4345 -4.7574 3.0474 O.2 1 UNK1 -0.2684 26 N4 2.5795 -4.5361 5.0848 N.am 1 UNK1 -0.3131 27 C16 3.3110 -3.2858 5.3036 C.3 1 UNK1 0.0004 28 C17 -0.1047 -3.4839 -2.3560 C.3 1 UNK1 -0.0170 29 H -0.1474 1.6211 -0.2274 H 1 UNK1 0.0294 30 H1 -1.8087 1.0470 -0.5080 H 1 UNK1 0.0294 31 H2 -1.2071 1.2530 1.1545 H 1 UNK1 0.0294 32 H3 1.8506 -1.1087 3.1923 H 1 UNK1 0.0687 33 H4 0.8333 -0.2104 4.3441 H 1 UNK1 0.0687 34 H5 0.2787 -1.7734 3.6979 H 1 UNK1 0.0687 35 H6 -0.6996 0.9249 -4.3050 H 1 UNK1 0.0687 36 H7 -2.4074 0.7062 -3.8533 H 1 UNK1 0.0687 37 H8 -1.5940 2.2570 -3.5343 H 1 UNK1 0.0687 38 H9 1.7343 -4.4127 1.7763 H 1 UNK1 0.0775 39 H10 0.1059 -5.0916 2.0129 H 1 UNK1 0.0775 40 H11 1.2236 -6.5841 -0.8671 H 1 UNK1 0.0622 41 H12 2.1429 -8.8575 -1.0622 H 1 UNK1 0.0618 42 H13 2.9803 -10.0308 0.9317 H 1 UNK1 0.0618 43 H14 2.9020 -8.9350 3.1323 H 1 UNK1 0.0624 44 H15 -0.5518 -9.6523 5.4021 H 1 UNK1 0.0687 45 H16 0.4202 -8.6391 6.4961 H 1 UNK1 0.0687 46 H17 -1.0098 -7.9559 5.6859 H 1 UNK1 0.0687 47 H18 2.0013 -4.8877 5.7797 H 1 UNK1 0.1487 48 H19 4.3820 -3.4730 5.2254 H 1 UNK1 0.0426 49 H20 3.0141 -2.5548 4.5516 H 1 UNK1 0.0426 50 H21 3.0813 -2.8995 6.2966 H 1 UNK1 0.0426 51 H22 0.8943 -3.4290 -2.7887 H 1 UNK1 0.0294 52 H23 -0.3534 -4.5243 -2.1469 H 1 UNK1 0.0294 53 H24 -0.8283 -3.0715 -3.0590 H 1 UNK1 0.0294 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 6 1 7 3 4 1 8 4 5 1 9 5 32 1 10 5 33 1 11 5 34 1 12 6 7 2 13 6 10 1 14 7 8 1 15 8 9 1 16 9 35 1 17 9 36 1 18 9 37 1 19 10 11 2 20 10 28 1 21 11 12 1 22 12 13 1 23 13 14 1 24 13 38 1 25 13 39 1 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 40 1 30 16 17 ar 31 16 41 1 32 17 18 ar 33 17 42 1 34 18 19 ar 35 18 43 1 36 19 20 1 37 20 21 2 38 20 24 1 39 21 22 1 40 22 23 1 41 23 44 1 42 23 45 1 43 23 46 1 44 24 25 2 45 24 26 am 46 26 27 1 47 26 47 1 48 27 48 1 49 27 49 1 50 27 50 1 51 28 51 1 52 28 52 1 53 28 53 1 @MOLECULE FDBD02914 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1407 1.4970 0.1796 C.3 1 UNK1 -0.0626 2 C1 0.1648 -0.0327 0.1607 C.3 1 UNK1 -0.0462 3 C2 -1.2670 -0.5663 0.2394 C.3 1 UNK1 -0.0626 4 C3 0.8188 -0.5164 -1.1351 C.3 1 UNK1 -0.0436 5 C4 2.2875 -0.0882 -1.1559 C.3 1 UNK1 -0.0104 6 C5 3.0422 -0.8000 -0.0313 C.3 1 UNK1 -0.0578 7 C6 2.8994 -0.4563 -2.4830 C.ar 1 UNK1 0.0138 8 C7 3.4446 0.4077 -3.3472 C.ar 1 UNK1 0.0442 9 C8 3.9459 -0.1680 -4.5065 C.ar 1 UNK1 -0.0332 10 C9 3.8072 -1.4924 -4.5808 C.ar 1 UNK1 -0.0222 11 S 3.0128 -2.0880 -3.1293 S.2 1 UNK1 -0.0994 12 N 3.5047 1.7916 -3.1003 N.am 1 UNK1 -0.2807 13 C10 4.1983 2.5948 -3.9310 C.2 1 UNK1 0.2518 14 O 4.8538 2.1137 -4.8356 O.2 1 UNK1 -0.2697 15 C11 4.1625 4.0567 -3.7433 C.ar 1 UNK1 0.0863 16 C12 3.4717 4.7403 -2.7630 C.ar 1 UNK1 0.0379 17 N1 3.7049 6.0499 -2.9461 N.ar 1 UNK1 -0.2732 18 C13 3.1658 7.1381 -2.1266 C.3 1 UNK1 0.0302 19 N2 4.5503 6.2000 -4.0510 N.ar 1 UNK1 -0.1667 20 C14 4.8338 5.0199 -4.5294 C.ar 1 UNK1 0.1772 21 C15 5.7145 4.7346 -5.7185 C.3 1 UNK1 0.4367 22 F 6.2829 5.9286 -6.1750 F 1 UNK1 -0.1643 23 F1 6.7299 3.8478 -5.3447 F 1 UNK1 -0.1643 24 F2 4.9483 4.1625 -6.7397 F 1 UNK1 -0.1643 25 H 1.1607 1.8772 0.1235 H 1 UNK1 0.0232 26 H1 -0.4306 1.8620 -0.6739 H 1 UNK1 0.0232 27 H2 -0.3253 1.8416 1.1028 H 1 UNK1 0.0232 28 H3 0.7360 -0.3977 1.0142 H 1 UNK1 0.0296 29 H4 -1.8382 -0.2013 -0.6141 H 1 UNK1 0.0232 30 H5 -1.2498 -1.6561 0.2259 H 1 UNK1 0.0232 31 H6 -1.7329 -0.2217 1.1626 H 1 UNK1 0.0232 32 H7 0.7564 -1.6033 -1.1899 H 1 UNK1 0.0274 33 H8 0.3008 -0.0793 -1.9888 H 1 UNK1 0.0274 34 H9 2.3536 0.9902 -1.0120 H 1 UNK1 0.0352 35 H10 4.0885 -0.4949 -0.0461 H 1 UNK1 0.0236 36 H11 2.5996 -0.5337 0.9285 H 1 UNK1 0.0236 37 H12 2.9761 -1.8784 -0.1753 H 1 UNK1 0.0236 38 H13 4.4123 0.4123 -5.2888 H 1 UNK1 0.0641 39 H14 4.1362 -2.1066 -5.4060 H 1 UNK1 0.0694 40 H15 3.0469 2.1675 -2.3321 H 1 UNK1 0.1552 41 H16 2.8567 4.3023 -1.9908 H 1 UNK1 0.0834 42 H17 3.8512 7.3485 -1.3056 H 1 UNK1 0.0473 43 H18 3.0489 8.0314 -2.7402 H 1 UNK1 0.0473 44 H19 2.1964 6.8441 -1.7244 H 1 UNK1 0.0473 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 34 1 17 6 35 1 18 6 36 1 19 6 37 1 20 7 11 ar 21 7 8 ar 22 8 9 ar 23 8 12 1 24 9 10 ar 25 9 38 1 26 10 11 ar 27 10 39 1 28 12 13 am 29 12 40 1 30 13 14 2 31 13 15 1 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 41 1 36 17 18 1 37 17 19 ar 38 18 42 1 39 18 43 1 40 18 44 1 41 19 20 ar 42 20 21 1 43 21 22 1 44 21 23 1 45 21 24 1 @MOLECULE FDBD02915 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0185 1.4148 -0.0187 C.2 1 UNK1 -0.0312 2 C1 1.1448 2.1064 -0.0337 C.2 1 UNK1 -0.0129 3 C2 2.3779 1.4176 -0.0361 C.2 1 UNK1 0.1791 4 O 3.4268 2.0449 -0.0492 O.2 1 UNK1 -0.2879 5 C3 2.4014 0.0054 -0.0228 C.2 1 UNK1 -0.0129 6 C4 1.2417 -0.6922 -0.0079 C.2 1 UNK1 -0.0312 7 C5 0.0017 -0.0035 -0.0054 C.2 1 UNK1 0.0822 8 N -1.1361 -0.6839 0.0088 N.2 1 UNK1 -0.1792 9 N1 -2.2595 -0.0598 0.1202 N.am 1 UNK1 -0.1904 10 C6 -3.4199 -0.7389 0.0261 C.2 1 UNK1 0.3165 11 O1 -4.4781 -0.1510 0.1311 O.2 1 UNK1 -0.2513 12 N2 -3.4065 -2.0700 -0.1845 N.am 1 UNK1 -0.3120 13 H -0.9610 1.9421 -0.0124 H 1 UNK1 0.0640 14 H1 1.1301 3.1863 -0.0442 H 1 UNK1 0.0656 15 H2 3.3459 -0.5184 -0.0250 H 1 UNK1 0.0656 16 H3 1.2604 -1.7720 0.0026 H 1 UNK1 0.0640 17 H4 -2.2691 0.8982 0.2718 H 1 UNK1 0.1788 18 H5 -2.5617 -2.5393 -0.2683 H 1 UNK1 0.1465 19 H6 -4.2416 -2.5587 -0.2523 H 1 UNK1 0.1465 @BOND 1 1 7 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 14 1 6 3 4 2 7 3 5 1 8 5 6 2 9 5 15 1 10 6 7 1 11 6 16 1 12 7 8 2 13 8 9 1 14 9 10 am 15 9 17 1 16 10 11 2 17 10 12 am 18 12 18 1 19 12 19 1 @MOLECULE FDBD02916 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 0.0000 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0000 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK1 0.0000 4 N 1.3674 -1.6756 1.1115 N.am 1 UNK1 0.0000 5 C3 2.4568 -2.4468 1.2987 C.2 1 UNK1 0.0000 6 O 3.3982 -2.3658 0.5328 O.2 1 UNK1 0.0000 7 C4 2.5072 -3.3871 2.4300 C.ar 1 UNK1 0.0000 8 C5 2.0517 -4.7553 2.3492 C.ar 1 UNK1 0.0000 9 C6 1.4760 -5.3668 1.0979 C.3 1 UNK1 0.0000 10 C7 2.1928 -5.4191 3.4903 C.ar 1 UNK1 0.0000 11 C8 1.8039 -6.8601 3.6986 C.3 1 UNK1 0.0000 12 S 2.8959 -4.3856 4.7223 S.2 1 UNK1 0.0000 13 C9 2.9929 -3.0585 3.6572 C.ar 1 UNK1 0.0000 14 Si 3.6666 -1.3776 4.1158 Si 1 UNK1 0.0000 15 C10 4.2054 -1.3900 5.8991 C.3 1 UNK1 0.0000 16 C11 5.1255 -0.9757 3.0291 C.3 1 UNK1 0.0000 17 C12 2.3409 -0.0908 3.8765 C.3 1 UNK1 0.0000 18 H -0.9163 1.8096 0.0205 H 1 UNK1 0.0000 19 H1 0.8709 1.8339 0.0036 H 1 UNK1 0.0000 20 H2 -0.8845 -0.5322 0.0076 H 1 UNK1 0.0000 21 H3 2.1199 -0.0372 0.0696 H 1 UNK1 0.0000 22 H4 1.4116 -1.2810 -0.9327 H 1 UNK1 0.0000 23 H5 0.6054 -1.7412 1.7314 H 1 UNK1 0.0000 24 H6 1.4659 -4.6364 0.3160 H 1 UNK1 0.0000 25 H7 0.4767 -5.6977 1.2898 H 1 UNK1 0.0000 26 H8 2.0766 -6.2005 0.7994 H 1 UNK1 0.0000 27 H9 1.4006 -7.2556 2.7899 H 1 UNK1 0.0000 28 H10 1.0677 -6.9225 4.4725 H 1 UNK1 0.0000 29 H11 2.6674 -7.4253 3.9813 H 1 UNK1 0.0000 30 H12 4.9668 -2.1291 6.0365 H 1 UNK1 0.0000 31 H13 3.3675 -1.6208 6.5233 H 1 UNK1 0.0000 32 H14 4.5913 -0.4272 6.1618 H 1 UNK1 0.0000 33 H15 5.8869 -1.7148 3.1665 H 1 UNK1 0.0000 34 H16 5.5114 -0.0129 3.2918 H 1 UNK1 0.0000 35 H17 4.8161 -0.9686 2.0048 H 1 UNK1 0.0000 36 H18 1.5030 -0.3216 4.5006 H 1 UNK1 0.0000 37 H19 2.0315 -0.0837 2.8522 H 1 UNK1 0.0000 38 H20 2.7268 0.8720 4.1392 H 1 UNK1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 am 5 5 6 2 6 5 7 1 7 7 13 ar 8 7 8 ar 9 8 9 1 10 8 10 ar 11 10 11 1 12 10 12 ar 13 12 13 ar 14 13 14 1 15 14 15 1 16 14 16 1 17 14 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 @MOLECULE FDBD02917 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2218 1.2570 -0.3500 C.3 1 UNK1 0.0136 2 C1 1.7211 1.5602 -0.2981 C.3 1 UNK1 0.0136 3 N 2.4254 0.7016 -1.2606 N.3 1 UNK1 -0.2786 4 C2 2.2047 -0.7187 -0.9549 C.3 1 UNK1 0.0136 5 C3 0.7054 -1.0220 -1.0068 C.3 1 UNK1 0.0136 6 N1 0.0010 -0.1634 -0.0443 N.3 1 UNK1 -0.2786 7 C4 -1.4335 -0.4778 -0.0099 C.3 1 UNK1 0.1240 8 C5 -1.9535 -0.3319 1.4216 C.3 1 UNK1 0.2218 9 Cl -1.8050 1.3878 1.9426 Cl 1 UNK1 -0.0799 10 Cl1 -3.6845 -0.8321 1.4862 Cl 1 UNK1 -0.0799 11 Cl2 -0.9836 -1.3794 2.5230 Cl 1 UNK1 -0.0799 12 N2 -2.1568 0.4448 -0.8885 N.am 1 UNK1 -0.2987 13 C6 -2.6138 0.0192 -2.0829 C.2 1 UNK1 0.2012 14 O -2.4263 -1.1276 -2.4303 O.2 1 UNK1 -0.2795 15 C7 3.8600 1.0160 -1.2949 C.3 1 UNK1 0.1240 16 C8 4.2765 1.3419 -2.7306 C.3 1 UNK1 0.2218 17 Cl3 3.4336 2.8397 -3.2756 Cl 1 UNK1 -0.0799 18 Cl4 6.0599 1.5983 -2.7955 Cl 1 UNK1 -0.0799 19 Cl5 3.8266 -0.0284 -3.8126 Cl 1 UNK1 -0.0799 20 N3 4.1275 2.1713 -0.4347 N.am 1 UNK1 -0.2987 21 C9 4.7162 1.9962 0.7650 C.2 1 UNK1 0.2012 22 O1 5.0246 0.8823 1.1324 O.2 1 UNK1 -0.2795 23 H -0.2992 1.8721 0.3837 H 1 UNK1 0.0440 24 H1 -0.1596 1.4779 -1.3468 H 1 UNK1 0.0440 25 H2 1.8895 2.6065 -0.5529 H 1 UNK1 0.0440 26 H3 2.0970 1.3651 0.7063 H 1 UNK1 0.0440 27 H4 2.7257 -1.3339 -1.6885 H 1 UNK1 0.0440 28 H5 2.5861 -0.9397 0.0420 H 1 UNK1 0.0440 29 H6 0.3295 -0.8269 -2.0111 H 1 UNK1 0.0440 30 H7 0.5370 -2.0683 -0.7519 H 1 UNK1 0.0440 31 H8 -1.5894 -1.5014 -0.3506 H 1 UNK1 0.0713 32 H9 -2.3067 1.3620 -0.6107 H 1 UNK1 0.1501 33 H10 -3.1469 0.6993 -2.7306 H 1 UNK1 0.1252 34 H11 4.4287 0.1575 -0.9376 H 1 UNK1 0.0713 35 H12 3.8809 3.0622 -0.7285 H 1 UNK1 0.1501 36 H13 4.9134 2.8479 1.3992 H 1 UNK1 0.1252 @BOND 1 1 6 1 2 1 2 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 15 1 10 4 5 1 11 4 27 1 12 4 28 1 13 5 6 1 14 5 29 1 15 5 30 1 16 6 7 1 17 7 8 1 18 7 12 1 19 7 31 1 20 8 9 1 21 8 10 1 22 8 11 1 23 12 13 am 24 12 32 1 25 13 14 2 26 13 33 1 27 15 16 1 28 15 20 1 29 15 34 1 30 16 17 1 31 16 18 1 32 16 19 1 33 20 21 am 34 20 35 1 35 21 22 2 36 21 36 1 @MOLECULE FDBD02918 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3792 3.4073 1.7246 C.3 1 UNK1 -0.0379 2 C1 -0.4914 2.2856 1.2198 C.ar 1 UNK1 -0.0288 3 C2 -1.2450 2.4569 0.0751 C.ar 1 UNK1 -0.0571 4 C3 -2.0445 1.4283 -0.3884 C.ar 1 UNK1 -0.0611 5 C4 -2.0920 0.2252 0.2917 C.ar 1 UNK1 -0.0571 6 C5 -1.3406 0.0475 1.4368 C.ar 1 UNK1 -0.0288 7 C6 -1.3926 -1.2641 2.1771 C.3 1 UNK1 -0.0379 8 C7 -0.5326 1.0767 1.9020 C.ar 1 UNK1 0.0430 9 N 0.2303 0.8997 3.0615 N.am 1 UNK1 -0.2571 10 C8 1.5491 0.2667 2.9811 C.3 1 UNK1 0.1249 11 C9 1.3886 -1.1941 2.5558 C.3 1 UNK1 -0.0356 12 C10 2.3948 0.9948 1.9684 C.2 1 UNK1 0.3277 13 O 1.9150 1.3343 0.9127 O.2 1 UNK1 -0.2487 14 O1 3.6812 1.2663 2.2390 O.3 1 UNK1 -0.4666 15 C11 4.4355 1.9703 1.2174 C.3 1 UNK1 0.0817 16 C12 -0.2481 1.3114 4.2524 C.2 1 UNK1 0.2248 17 O2 0.4132 1.1579 5.2574 O.2 1 UNK1 -0.2749 18 C13 -1.6046 1.9625 4.3351 C.3 1 UNK1 0.0496 19 C14 -1.9008 2.3263 5.7672 C.ar 1 UNK1 -0.0386 20 C15 -2.5360 1.4185 6.5938 C.ar 1 UNK1 -0.0581 21 C16 -2.8076 1.7522 7.9074 C.ar 1 UNK1 -0.0615 22 C17 -2.4436 2.9936 8.3946 C.ar 1 UNK1 -0.0617 23 C18 -1.8075 3.9011 7.5683 C.ar 1 UNK1 -0.0615 24 C19 -1.5321 3.5657 6.2558 C.ar 1 UNK1 -0.0581 25 H 0.8841 3.0941 2.6145 H 1 UNK1 0.0278 26 H1 -0.2287 4.2609 1.9410 H 1 UNK1 0.0278 27 H2 1.1003 3.6634 0.9767 H 1 UNK1 0.0278 28 H3 -1.2114 3.3535 -0.4348 H 1 UNK1 0.0621 29 H4 -2.6070 1.5588 -1.2438 H 1 UNK1 0.0618 30 H5 -2.6895 -0.5407 -0.0568 H 1 UNK1 0.0621 31 H6 -2.0628 -1.9305 1.6754 H 1 UNK1 0.0278 32 H7 -1.7376 -1.0964 3.1760 H 1 UNK1 0.0278 33 H8 -0.4143 -1.6966 2.2055 H 1 UNK1 0.0278 34 H9 2.0241 0.3091 3.9390 H 1 UNK1 0.0617 35 H10 0.9136 -1.2366 1.5979 H 1 UNK1 0.0253 36 H11 0.7881 -1.7110 3.2749 H 1 UNK1 0.0253 37 H12 2.3518 -1.6564 2.4971 H 1 UNK1 0.0253 38 H13 5.4388 2.1230 1.5565 H 1 UNK1 0.0661 39 H14 3.9764 2.9173 1.0240 H 1 UNK1 0.0661 40 H15 4.4472 1.3895 0.3188 H 1 UNK1 0.0661 41 H16 -2.3493 1.2818 3.9787 H 1 UNK1 0.0407 42 H17 -1.6128 2.8472 3.7334 H 1 UNK1 0.0407 43 H18 -2.8074 0.4916 6.2302 H 1 UNK1 0.0620 44 H19 -3.2821 1.0746 8.5244 H 1 UNK1 0.0618 45 H20 -2.6467 3.2429 9.3752 H 1 UNK1 0.0618 46 H21 -1.5382 4.8289 7.9312 H 1 UNK1 0.0618 47 H22 -1.0512 4.2406 5.6408 H 1 UNK1 0.0620 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 11 1 13 10 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 24 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 18 41 1 43 18 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 24 47 1 @MOLECULE FDBD02919 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0698 0.8067 0.1697 C.3 1 UNK1 -0.0379 2 C1 -1.1155 -0.6471 0.5639 C.ar 1 UNK1 -0.0288 3 C2 -1.1938 -1.6249 -0.4084 C.ar 1 UNK1 -0.0571 4 C3 -1.2362 -2.9591 -0.0475 C.ar 1 UNK1 -0.0611 5 C4 -1.2000 -3.3189 1.2872 C.ar 1 UNK1 -0.0571 6 C5 -1.1212 -2.3460 2.2643 C.ar 1 UNK1 -0.0288 7 C6 -1.0813 -2.7390 3.7186 C.3 1 UNK1 -0.0379 8 C7 -1.0731 -1.0054 1.9050 C.ar 1 UNK1 0.0430 9 N -0.9928 -0.0173 2.8924 N.am 1 UNK1 -0.2571 10 C8 0.2980 0.5994 3.2083 C.3 1 UNK1 0.1249 11 C9 0.9000 1.2019 1.9373 C.3 1 UNK1 -0.0356 12 C10 1.2325 -0.4461 3.7602 C.2 1 UNK1 0.3277 13 O 1.1143 -1.6004 3.4233 O.2 1 UNK1 -0.2487 14 O1 2.1963 -0.0950 4.6260 O.3 1 UNK1 -0.4666 15 C11 3.0597 -1.1544 5.1165 C.3 1 UNK1 0.0817 16 C12 -2.1030 0.3672 3.5529 C.2 1 UNK1 0.2248 17 O2 -2.0334 1.2237 4.4088 O.2 1 UNK1 -0.2749 18 C13 -3.4308 -0.2672 3.2279 C.3 1 UNK1 0.0496 19 C14 -4.5020 0.3346 4.1005 C.ar 1 UNK1 -0.0386 20 C15 -4.7893 -0.2284 5.3298 C.ar 1 UNK1 -0.0581 21 C16 -5.7719 0.3236 6.1302 C.ar 1 UNK1 -0.0615 22 C17 -6.4669 1.4389 5.7014 C.ar 1 UNK1 -0.0617 23 C18 -6.1790 2.0025 4.4725 C.ar 1 UNK1 -0.0615 24 C19 -5.1934 1.4530 3.6739 C.ar 1 UNK1 -0.0581 25 H -1.0106 1.4131 1.0493 H 1 UNK1 0.0278 26 H1 -1.9554 1.0561 -0.3765 H 1 UNK1 0.0278 27 H2 -0.2109 0.9831 -0.4436 H 1 UNK1 0.0278 28 H3 -1.2207 -1.3595 -1.4053 H 1 UNK1 0.0621 29 H4 -1.2950 -3.6879 -0.7758 H 1 UNK1 0.0618 30 H5 -1.2319 -4.3155 1.5535 H 1 UNK1 0.0621 31 H6 -1.1277 -3.8048 3.8014 H 1 UNK1 0.0278 32 H7 -1.9160 -2.3050 4.2284 H 1 UNK1 0.0278 33 H8 -0.1720 -2.3863 4.1586 H 1 UNK1 0.0278 34 H9 0.1562 1.3708 3.9361 H 1 UNK1 0.0617 35 H10 1.0418 0.4305 1.2095 H 1 UNK1 0.0253 36 H11 1.8428 1.6523 2.1680 H 1 UNK1 0.0253 37 H12 0.2364 1.9443 1.5456 H 1 UNK1 0.0253 38 H13 3.7791 -0.7434 5.7936 H 1 UNK1 0.0661 39 H14 3.5662 -1.6120 4.2925 H 1 UNK1 0.0661 40 H15 2.4701 -1.8885 5.6248 H 1 UNK1 0.0661 41 H16 -3.3758 -1.3208 3.4061 H 1 UNK1 0.0407 42 H17 -3.6680 -0.0913 2.1994 H 1 UNK1 0.0407 43 H18 -4.2702 -1.0609 5.6501 H 1 UNK1 0.0620 44 H19 -5.9866 -0.0969 7.0478 H 1 UNK1 0.0618 45 H20 -7.2007 1.8508 6.2988 H 1 UNK1 0.0618 46 H21 -6.6998 2.8335 4.1512 H 1 UNK1 0.0618 47 H22 -4.9738 1.8777 2.7593 H 1 UNK1 0.0620 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 11 1 13 10 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 24 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 18 41 1 43 18 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 24 47 1 @MOLECULE FDBD02920 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3843 3.4088 1.7282 C.3 1 UNK1 -0.0379 2 C1 -0.4896 2.2896 1.2235 C.ar 1 UNK1 -0.0287 3 C2 -1.2439 2.4636 0.0797 C.ar 1 UNK1 -0.0571 4 C3 -2.0458 1.4369 -0.3843 C.ar 1 UNK1 -0.0611 5 C4 -2.0952 0.2332 0.2946 C.ar 1 UNK1 -0.0571 6 C5 -1.3438 0.0529 1.4392 C.ar 1 UNK1 -0.0287 7 C6 -1.3987 -1.2591 2.1787 C.3 1 UNK1 -0.0379 8 C7 -0.5330 1.0800 1.9048 C.ar 1 UNK1 0.0434 9 N 0.2295 0.9006 3.0631 N.am 1 UNK1 -0.2509 10 C8 1.5477 0.2665 2.9814 C.3 1 UNK1 0.1253 11 C9 1.3856 -1.1937 2.5543 C.3 1 UNK1 -0.0356 12 C10 2.3937 0.9950 1.9692 C.2 1 UNK1 0.3277 13 O 1.9143 1.3343 0.9133 O.2 1 UNK1 -0.2487 14 O1 3.6798 1.2669 2.2407 O.3 1 UNK1 -0.4666 15 C11 4.4344 1.9712 1.2196 C.3 1 UNK1 0.0817 16 C12 -0.2482 1.3110 4.2547 C.2 1 UNK1 0.2868 17 O2 0.4155 1.1548 5.2628 O.2 1 UNK1 -0.2662 18 C13 -1.5674 1.9456 4.3364 C.ar 1 UNK1 0.1896 19 C14 -2.1654 2.4102 5.4729 C.ar 1 UNK1 -0.0113 20 C15 -3.4095 2.9344 5.0888 C.ar 1 UNK1 -0.0231 21 C16 -3.5152 2.7690 3.7518 C.ar 1 UNK1 0.0928 22 O3 -2.4008 2.1781 3.3012 O.2 1 UNK1 -0.4583 23 H 0.8893 3.0937 2.6174 H 1 UNK1 0.0278 24 H1 -0.2212 4.2637 1.9458 H 1 UNK1 0.0278 25 H2 1.1053 3.6636 0.9798 H 1 UNK1 0.0278 26 H3 -1.2091 3.3607 -0.4292 H 1 UNK1 0.0621 27 H4 -2.6086 1.5693 -1.2391 H 1 UNK1 0.0618 28 H5 -2.6942 -0.5312 -0.0545 H 1 UNK1 0.0621 29 H6 -2.0707 -1.9235 1.6769 H 1 UNK1 0.0278 30 H7 -1.7429 -1.0912 3.1778 H 1 UNK1 0.0278 31 H8 -0.4215 -1.6940 2.2065 H 1 UNK1 0.0278 32 H9 2.0231 0.3073 3.9391 H 1 UNK1 0.0617 33 H10 0.9102 -1.2345 1.5966 H 1 UNK1 0.0253 34 H11 0.7849 -1.7109 3.2730 H 1 UNK1 0.0253 35 H12 2.3483 -1.6568 2.4946 H 1 UNK1 0.0253 36 H13 5.4375 2.1242 1.5593 H 1 UNK1 0.0661 37 H14 3.9750 2.9180 1.0260 H 1 UNK1 0.0661 38 H15 4.4468 1.3904 0.3210 H 1 UNK1 0.0661 39 H16 -1.7777 2.3814 6.4289 H 1 UNK1 0.0657 40 H17 -4.1115 3.3652 5.7106 H 1 UNK1 0.0649 41 H18 -4.3217 3.0514 3.1732 H 1 UNK1 0.1029 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 11 1 13 10 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 2 18 16 18 1 19 18 22 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 7 29 1 31 7 30 1 32 7 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 19 39 1 41 20 40 1 42 21 41 1 @MOLECULE FDBD02921 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3792 3.4073 1.7247 C.3 1 UNK1 -0.0379 2 C1 -0.4914 2.2857 1.2199 C.ar 1 UNK1 -0.0288 3 C2 -1.2450 2.4569 0.0751 C.ar 1 UNK1 -0.0571 4 C3 -2.0445 1.4283 -0.3884 C.ar 1 UNK1 -0.0611 5 C4 -2.0920 0.2253 0.2917 C.ar 1 UNK1 -0.0571 6 C5 -1.3406 0.0475 1.4368 C.ar 1 UNK1 -0.0288 7 C6 -1.3927 -1.2641 2.1771 C.3 1 UNK1 -0.0379 8 C7 -0.5326 1.0767 1.9020 C.ar 1 UNK1 0.0430 9 N 0.2304 0.8997 3.0615 N.am 1 UNK1 -0.2555 10 C8 1.5491 0.2667 2.9811 C.3 1 UNK1 0.1250 11 C9 1.3886 -1.1941 2.5558 C.3 1 UNK1 -0.0356 12 C10 2.3948 0.9948 1.9684 C.2 1 UNK1 0.3277 13 O 1.9150 1.3343 0.9127 O.2 1 UNK1 -0.2487 14 O1 3.6812 1.2663 2.2390 O.3 1 UNK1 -0.4666 15 C11 4.4355 1.9703 1.2174 C.3 1 UNK1 0.0817 16 C12 -0.2480 1.3114 4.2524 C.2 1 UNK1 0.2463 17 O2 0.4133 1.1579 5.2574 O.2 1 UNK1 -0.2727 18 C13 -1.6046 1.9625 4.3351 C.3 1 UNK1 0.1238 19 O3 -1.8854 2.3075 5.6931 O.3 1 UNK1 -0.3738 20 C14 -3.1554 2.9346 5.8828 C.3 1 UNK1 0.0371 21 H 0.8840 3.0941 2.6146 H 1 UNK1 0.0278 22 H1 -0.2286 4.2609 1.9411 H 1 UNK1 0.0278 23 H2 1.1004 3.6633 0.9769 H 1 UNK1 0.0278 24 H3 -1.2113 3.3535 -0.4349 H 1 UNK1 0.0621 25 H4 -2.6070 1.5588 -1.2438 H 1 UNK1 0.0618 26 H5 -2.6896 -0.5405 -0.0567 H 1 UNK1 0.0621 27 H6 -2.0629 -1.9305 1.6754 H 1 UNK1 0.0278 28 H7 -1.7378 -1.0964 3.1760 H 1 UNK1 0.0278 29 H8 -0.4145 -1.6967 2.2056 H 1 UNK1 0.0278 30 H9 2.0241 0.3091 3.9390 H 1 UNK1 0.0617 31 H10 0.9136 -1.2366 1.5979 H 1 UNK1 0.0253 32 H11 0.7881 -1.7110 3.2749 H 1 UNK1 0.0253 33 H12 2.3518 -1.6564 2.4971 H 1 UNK1 0.0253 34 H13 5.4388 2.1230 1.5565 H 1 UNK1 0.0661 35 H14 3.9764 2.9173 1.0240 H 1 UNK1 0.0661 36 H15 4.4472 1.3895 0.3188 H 1 UNK1 0.0661 37 H16 -2.3493 1.2818 3.9788 H 1 UNK1 0.0657 38 H17 -1.6129 2.8472 3.7333 H 1 UNK1 0.0657 39 H18 -3.2902 3.1606 6.9199 H 1 UNK1 0.0524 40 H19 -3.9316 2.2736 5.5580 H 1 UNK1 0.0524 41 H20 -3.1953 3.8391 5.3125 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 11 1 13 10 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 3 24 1 25 4 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 7 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 18 37 1 38 18 38 1 39 20 39 1 40 20 40 1 41 20 41 1 @MOLECULE FDBD02922 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0705 0.8066 0.1698 C.3 1 UNK1 -0.0379 2 C1 -1.1159 -0.6472 0.5640 C.ar 1 UNK1 -0.0288 3 C2 -1.1941 -1.6250 -0.4082 C.ar 1 UNK1 -0.0571 4 C3 -1.2364 -2.9592 -0.0473 C.ar 1 UNK1 -0.0611 5 C4 -1.2000 -3.3189 1.2874 C.ar 1 UNK1 -0.0571 6 C5 -1.1213 -2.3459 2.2645 C.ar 1 UNK1 -0.0288 7 C6 -1.0812 -2.7389 3.7188 C.3 1 UNK1 -0.0379 8 C7 -1.0734 -1.0054 1.9051 C.ar 1 UNK1 0.0430 9 N -0.9932 -0.0172 2.8925 N.am 1 UNK1 -0.2555 10 C8 0.2975 0.5996 3.2084 C.3 1 UNK1 0.1250 11 C9 0.8995 1.2021 1.9373 C.3 1 UNK1 -0.0356 12 C10 1.2322 -0.4458 3.7602 C.2 1 UNK1 0.3277 13 O 1.1141 -1.6001 3.4233 O.2 1 UNK1 -0.2487 14 O1 2.1959 -0.0946 4.6261 O.3 1 UNK1 -0.4666 15 C11 3.0594 -1.1538 5.1166 C.3 1 UNK1 0.0817 16 C12 -2.1034 0.3671 3.5530 C.2 1 UNK1 0.2463 17 O2 -2.0339 1.2237 4.4089 O.2 1 UNK1 -0.2727 18 C13 -3.4311 -0.2674 3.2280 C.3 1 UNK1 0.1238 19 O3 -4.4469 0.3032 4.0554 O.3 1 UNK1 -0.3738 20 C14 -5.7519 -0.2320 3.8261 C.3 1 UNK1 0.0371 21 H -1.0113 1.4130 1.0494 H 1 UNK1 0.0278 22 H1 -1.9562 1.0559 -0.3763 H 1 UNK1 0.0278 23 H2 -0.2117 0.9832 -0.4436 H 1 UNK1 0.0278 24 H3 -1.2210 -1.3596 -1.4051 H 1 UNK1 0.0621 25 H4 -1.2953 -3.6880 -0.7756 H 1 UNK1 0.0618 26 H5 -1.2317 -4.3154 1.5537 H 1 UNK1 0.0621 27 H6 -1.1274 -3.8047 3.8017 H 1 UNK1 0.0278 28 H7 -1.9159 -2.3050 4.2287 H 1 UNK1 0.0278 29 H8 -0.1718 -2.3861 4.1587 H 1 UNK1 0.0278 30 H9 0.1556 1.3710 3.9362 H 1 UNK1 0.0617 31 H10 1.0414 0.4307 1.2095 H 1 UNK1 0.0253 32 H11 1.8422 1.6526 2.1680 H 1 UNK1 0.0253 33 H12 0.2359 1.9444 1.5455 H 1 UNK1 0.0253 34 H13 3.7787 -0.7427 5.7938 H 1 UNK1 0.0661 35 H14 3.5660 -1.6113 4.2926 H 1 UNK1 0.0661 36 H15 2.4699 -1.8880 5.6249 H 1 UNK1 0.0661 37 H16 -3.3760 -1.3210 3.4062 H 1 UNK1 0.0657 38 H17 -3.6682 -0.0915 2.1995 H 1 UNK1 0.0657 39 H18 -6.4524 0.2436 4.4803 H 1 UNK1 0.0524 40 H19 -5.7441 -1.2849 4.0165 H 1 UNK1 0.0524 41 H20 -6.0363 -0.0554 2.8098 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 11 1 13 10 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 3 24 1 25 4 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 7 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 18 37 1 38 18 38 1 39 20 39 1 40 20 40 1 41 20 41 1 @MOLECULE FDBD02923 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0314 1.9320 1.2909 C.2 1 UNK1 -0.1026 2 C1 -1.5943 0.7399 0.9683 C.2 1 UNK1 -0.0910 3 C2 -2.5359 -0.4367 0.9806 C.3 1 UNK1 -0.0319 4 C3 -2.5098 -1.1250 -0.3856 C.3 1 UNK1 -0.0151 5 C4 -3.4657 -2.3196 -0.3732 C.3 1 UNK1 0.0928 6 O -3.4410 -2.9728 -1.6697 O.3 1 UNK1 -0.4633 7 C5 -4.2304 -4.0471 -1.8259 C.2 1 UNK1 0.3281 8 O1 -4.9192 -4.4291 -0.9097 O.2 1 UNK1 -0.2487 9 C6 -4.2575 -4.7770 -3.1441 C.3 1 UNK1 0.1289 10 C7 -2.8591 -5.3117 -3.4599 C.3 1 UNK1 -0.0265 11 C8 -2.8766 -6.0140 -4.8191 C.3 1 UNK1 -0.0631 12 N -5.2012 -5.8947 -3.0642 N.am 1 UNK1 -0.2217 13 C9 -5.0156 -6.9392 -2.0539 C.3 1 UNK1 0.0792 14 C10 -4.3014 -8.1139 -2.6711 C.ar 1 UNK1 0.1223 15 C11 -2.9779 -8.3476 -2.6156 C.ar 1 UNK1 -0.0191 16 C12 -2.7442 -9.5496 -3.3222 C.ar 1 UNK1 -0.0236 17 C13 -3.9389 -9.9786 -3.7673 C.ar 1 UNK1 0.0921 18 O2 -4.8791 -9.1081 -3.3650 O.2 1 UNK1 -0.4662 19 C14 -6.2400 -5.9620 -3.9201 C.2 1 UNK1 0.4907 20 O3 -6.9992 -6.9097 -3.8806 O.2 1 UNK1 -0.1975 21 N1 -6.4367 -4.9780 -4.8199 N.am 1 UNK1 -0.0734 22 C15 -5.4658 -4.3115 -5.5294 C.2 1 UNK1 0.1942 23 C16 -6.0988 -3.4163 -6.3080 C.2 1 UNK1 0.0968 24 N2 -7.4188 -3.5248 -6.0880 N.2 1 UNK1 -0.1960 25 C17 -7.6365 -4.4580 -5.2045 C.2 1 UNK1 0.2699 26 H -1.3866 2.7377 1.2825 H 1 UNK1 0.0532 27 H1 -3.0205 2.0653 1.5534 H 1 UNK1 0.0532 28 H2 -0.6052 0.6065 0.7058 H 1 UNK1 0.0566 29 H3 -3.5287 -0.0969 1.1899 H 1 UNK1 0.0308 30 H4 -2.2299 -1.1306 1.7355 H 1 UNK1 0.0308 31 H5 -1.5170 -1.4648 -0.5949 H 1 UNK1 0.0301 32 H6 -2.8159 -0.4311 -1.1404 H 1 UNK1 0.0301 33 H7 -4.4585 -1.9798 -0.1639 H 1 UNK1 0.0697 34 H8 -3.1596 -3.0135 0.3816 H 1 UNK1 0.0697 35 H9 -4.5654 -4.1049 -3.9176 H 1 UNK1 0.0618 36 H10 -2.5639 -6.0076 -2.7026 H 1 UNK1 0.0286 37 H11 -2.1641 -4.4986 -3.4875 H 1 UNK1 0.0286 38 H12 -3.5716 -6.8271 -4.7915 H 1 UNK1 0.0230 39 H13 -1.8987 -6.3879 -5.0400 H 1 UNK1 0.0230 40 H14 -3.1718 -5.3181 -5.5764 H 1 UNK1 0.0230 41 H15 -5.9701 -7.2546 -1.6874 H 1 UNK1 0.0547 42 H16 -4.4326 -6.5526 -1.2442 H 1 UNK1 0.0547 43 H17 -2.2691 -7.7619 -2.1471 H 1 UNK1 0.0652 44 H18 -1.8321 -10.0096 -3.4685 H 1 UNK1 0.0649 45 H19 -4.1048 -10.8319 -4.3235 H 1 UNK1 0.1029 46 H20 -4.4472 -4.4681 -5.4749 H 1 UNK1 0.1392 47 H21 -5.6473 -2.7585 -6.9626 H 1 UNK1 0.0892 48 H22 -8.5615 -4.7534 -4.8550 H 1 UNK1 0.1618 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 9 12 1 11 10 11 1 12 12 13 1 13 12 19 am 14 13 14 1 15 14 18 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 19 20 2 21 19 21 am 22 21 25 1 23 21 22 1 24 22 23 2 25 23 24 1 26 24 25 2 27 1 26 1 28 1 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 4 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 11 40 1 42 13 41 1 43 13 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 22 46 1 48 23 47 1 49 25 48 1 @MOLECULE FDBD02924 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8904 -0.8290 1.0194 C.3 1 UNK1 -0.0605 2 C1 0.1718 -0.1870 -0.1690 C.3 1 UNK1 -0.0196 3 C2 0.9693 -0.4474 -1.4485 C.3 1 UNK1 -0.0605 4 C3 -1.2264 -0.7928 -0.3073 C.3 1 UNK1 0.1048 5 H -1.7613 -0.6914 0.6370 H 1 UNK1 0.0598 6 C4 -1.9818 -0.0701 -1.3927 C.2 1 UNK1 0.2342 7 O -2.0905 -0.5704 -2.4922 O.2 1 UNK1 -0.2738 8 N -2.5367 1.1322 -1.1417 N.am 1 UNK1 -0.3064 9 C5 -3.3156 1.8107 -2.1804 C.3 1 UNK1 0.0584 10 C6 -4.8056 1.7106 -1.8477 C.3 1 UNK1 0.0674 11 C7 -5.2275 0.2639 -1.8623 C.2 1 UNK1 0.3089 12 O1 -4.4123 -0.6009 -2.0803 O.2 1 UNK1 -0.2508 13 O2 -6.5087 -0.0639 -1.6330 O.3 1 UNK1 -0.4679 14 C8 -6.8431 -1.4766 -1.6624 C.3 1 UNK1 0.0817 15 C9 -2.9116 3.2612 -2.2444 C.ar 1 UNK1 -0.0266 16 C10 -2.6577 3.9597 -1.0788 C.ar 1 UNK1 -0.0554 17 C11 -2.2871 5.2900 -1.1369 C.ar 1 UNK1 -0.0431 18 C12 -2.1703 5.9225 -2.3618 C.ar 1 UNK1 0.0410 19 C13 -2.4245 5.2228 -3.5280 C.ar 1 UNK1 -0.0431 20 C14 -2.7896 3.8910 -3.4689 C.ar 1 UNK1 -0.0554 21 Cl -1.7054 7.5934 -2.4355 Cl 1 UNK1 -0.0835 22 N1 -1.1118 -2.2116 -0.6537 N.am 1 UNK1 -0.2696 23 C15 -0.9502 -3.1316 0.3178 C.2 1 UNK1 0.4011 24 O3 -0.8995 -2.7842 1.4811 O.2 1 UNK1 -0.2265 25 O4 -0.8448 -4.4355 -0.0005 O.3 1 UNK1 -0.4477 26 C16 -0.6726 -5.3703 1.0971 C.3 1 UNK1 0.0991 27 C17 -2.0438 -5.8398 1.5871 C.3 1 UNK1 -0.0279 28 C18 0.1380 -6.5761 0.6177 C.3 1 UNK1 -0.0279 29 H1 1.8343 -0.3130 1.1952 H 1 UNK1 0.0233 30 H2 0.2635 -0.7523 1.9078 H 1 UNK1 0.0233 31 H3 1.0855 -1.8792 0.8019 H 1 UNK1 0.0233 32 H4 0.0877 0.8874 -0.0055 H 1 UNK1 0.0318 33 H5 1.0533 -1.5217 -1.6119 H 1 UNK1 0.0233 34 H6 0.4573 0.0100 -2.2951 H 1 UNK1 0.0233 35 H7 1.9653 -0.0158 -1.3499 H 1 UNK1 0.0233 36 H8 -2.4202 1.5483 -0.2732 H 1 UNK1 0.1494 37 H9 -3.1259 1.3379 -3.1440 H 1 UNK1 0.0553 38 H10 -4.9862 2.1318 -0.8588 H 1 UNK1 0.0399 39 H11 -5.3815 2.2644 -2.5892 H 1 UNK1 0.0399 40 H12 -6.6075 -1.8854 -2.6450 H 1 UNK1 0.0661 41 H13 -6.2657 -2.0026 -0.9021 H 1 UNK1 0.0661 42 H14 -7.9072 -1.6024 -1.4621 H 1 UNK1 0.0661 43 H15 -2.7492 3.4660 -0.1227 H 1 UNK1 0.0621 44 H16 -2.0891 5.8358 -0.2262 H 1 UNK1 0.0632 45 H17 -2.3338 5.7161 -4.4845 H 1 UNK1 0.0632 46 H18 -2.9877 3.3447 -4.3792 H 1 UNK1 0.0621 47 H19 -1.1522 -2.4889 -1.5824 H 1 UNK1 0.1528 48 H20 -0.1438 -4.8785 1.9136 H 1 UNK1 0.0729 49 H21 -2.6213 -4.9807 1.9287 H 1 UNK1 0.0265 50 H22 -2.5726 -6.3316 0.7707 H 1 UNK1 0.0265 51 H23 -1.9145 -6.5415 2.4111 H 1 UNK1 0.0265 52 H24 1.1149 -6.2416 0.2686 H 1 UNK1 0.0265 53 H25 0.2673 -7.2778 1.4417 H 1 UNK1 0.0265 54 H26 -0.3908 -7.0679 -0.1988 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 32 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 6 1 13 4 22 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 36 1 18 9 10 1 19 9 15 1 20 9 37 1 21 10 11 1 22 10 38 1 23 10 39 1 24 11 12 2 25 11 13 1 26 13 14 1 27 14 40 1 28 14 41 1 29 14 42 1 30 15 20 ar 31 15 16 ar 32 16 17 ar 33 16 43 1 34 17 18 ar 35 17 44 1 36 18 19 ar 37 18 21 1 38 19 20 ar 39 19 45 1 40 20 46 1 41 22 23 am 42 22 47 1 43 23 24 2 44 23 25 1 45 25 26 1 46 26 27 1 47 26 28 1 48 26 48 1 49 27 49 1 50 27 50 1 51 27 51 1 52 28 52 1 53 28 53 1 54 28 54 1 @MOLECULE FDBD02925 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2032 1.4255 0.0614 C.3 1 UNK1 0.0302 2 N -0.2079 0.0229 -0.0380 N.ar 1 UNK1 -0.2733 3 C1 0.0047 -0.7843 -1.0897 C.ar 1 UNK1 0.0378 4 C2 -0.5351 -2.0167 -0.7803 C.ar 1 UNK1 0.0831 5 C3 -1.0877 -1.9164 0.5162 C.ar 1 UNK1 0.1401 6 C4 -1.7858 -3.0196 1.2691 C.3 1 UNK1 0.2832 7 F -2.7460 -2.4664 2.1229 F 1 UNK1 -0.2022 8 F1 -2.4102 -3.8813 0.3609 F 1 UNK1 -0.2022 9 N1 -0.8829 -0.7032 0.9495 N.ar 1 UNK1 -0.1700 10 C5 -0.5356 -3.2129 -1.6417 C.2 1 UNK1 0.2517 11 O -1.0477 -4.2441 -1.2499 O.2 1 UNK1 -0.2697 12 N2 0.0314 -3.1639 -2.8634 N.am 1 UNK1 -0.2809 13 C6 0.1355 -4.3263 -3.6328 C.ar 1 UNK1 0.0416 14 C7 0.3502 -5.5511 -3.0177 C.ar 1 UNK1 -0.0372 15 C8 0.4530 -6.6993 -3.7788 C.ar 1 UNK1 -0.0247 16 C9 0.3426 -6.6356 -5.1590 C.ar 1 UNK1 0.1241 17 C10 0.1291 -5.4218 -5.7844 C.ar 1 UNK1 -0.0170 18 C11 0.0178 -4.2592 -5.0255 C.ar 1 UNK1 0.0061 19 C12 -0.2118 -2.9542 -5.6914 C.ar 1 UNK1 -0.0146 20 C13 -1.2310 -2.1127 -5.2482 C.ar 1 UNK1 -0.0525 21 C14 -1.4408 -0.8992 -5.8704 C.ar 1 UNK1 -0.0414 22 C15 -0.6415 -0.5163 -6.9339 C.ar 1 UNK1 0.0593 23 C16 0.3728 -1.3484 -7.3787 C.ar 1 UNK1 0.0598 24 C17 0.5943 -2.5626 -6.7586 C.ar 1 UNK1 -0.0342 25 Cl 1.3707 -0.8619 -8.7133 Cl 1 UNK1 -0.0820 26 Cl1 -0.9116 1.0114 -7.7131 Cl 1 UNK1 -0.0820 27 F2 0.4445 -7.7637 -5.8953 F 1 UNK1 -0.2055 28 H 1.2052 1.4812 0.4869 H 1 UNK1 0.0473 29 H1 0.2048 1.8749 -0.9316 H 1 UNK1 0.0473 30 H2 -0.4944 1.9640 0.7028 H 1 UNK1 0.0473 31 H3 0.5058 -0.5183 -2.0087 H 1 UNK1 0.0834 32 H4 -1.0559 -3.5773 1.8559 H 1 UNK1 0.1089 33 H5 0.3673 -2.3220 -3.2088 H 1 UNK1 0.1552 34 H6 0.4375 -5.6069 -1.9427 H 1 UNK1 0.0637 35 H7 0.6206 -7.6509 -3.2963 H 1 UNK1 0.0647 36 H8 0.0442 -5.3755 -6.8601 H 1 UNK1 0.0653 37 H9 -1.8558 -2.4104 -4.4190 H 1 UNK1 0.0624 38 H10 -2.2303 -0.2469 -5.5273 H 1 UNK1 0.0633 39 H11 1.3851 -3.2111 -7.1056 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 5 ar 10 4 10 1 11 5 6 1 12 5 9 ar 13 6 7 1 14 6 8 1 15 6 32 1 16 10 11 2 17 10 12 am 18 12 13 1 19 12 33 1 20 13 18 ar 21 13 14 ar 22 14 15 ar 23 14 34 1 24 15 16 ar 25 15 35 1 26 16 17 ar 27 16 27 1 28 17 18 ar 29 17 36 1 30 18 19 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 37 1 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 26 1 39 23 24 ar 40 23 25 1 41 24 39 1 @MOLECULE FDBD02926 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0060 1.3943 0.0401 C.ar 1 UNK1 -0.0611 2 C1 1.1831 2.1023 0.0173 C.ar 1 UNK1 -0.0600 3 C2 2.3921 1.4345 -0.0079 C.ar 1 UNK1 -0.0399 4 C3 2.4195 0.0472 -0.0109 C.ar 1 UNK1 0.0414 5 C4 1.2184 -0.6707 0.0121 C.ar 1 UNK1 0.0033 6 C5 0.0058 0.0142 0.0378 C.ar 1 UNK1 -0.0523 7 C6 1.2365 -2.1536 0.0086 C.ar 1 UNK1 -0.0160 8 C7 2.0055 -2.8413 -0.9287 C.ar 1 UNK1 -0.0526 9 C8 2.0194 -4.2211 -0.9275 C.ar 1 UNK1 -0.0428 10 C9 1.2711 -4.9223 0.0026 C.ar 1 UNK1 0.0410 11 C10 0.5053 -4.2440 0.9353 C.ar 1 UNK1 -0.0428 12 C11 0.4891 -2.8643 0.9462 C.ar 1 UNK1 -0.0526 13 Cl 1.2928 -6.6582 -0.0012 Cl 1 UNK1 -0.0835 14 N 3.6407 -0.6299 -0.0373 N.am 1 UNK1 -0.2809 15 C12 4.6843 -0.1113 -0.7145 C.2 1 UNK1 0.2512 16 O 4.5357 0.8917 -1.3853 O.2 1 UNK1 -0.2697 17 C13 6.0087 -0.7617 -0.6416 C.ar 1 UNK1 0.0738 18 C14 6.1919 -1.9206 0.1227 C.ar 1 UNK1 -0.0453 19 C15 7.4518 -2.4911 0.1574 C.ar 1 UNK1 -0.0428 20 C16 8.4814 -1.9048 -0.5569 C.ar 1 UNK1 0.0293 21 N1 8.2812 -0.8126 -1.2691 N.ar 1 UNK1 -0.2428 22 C17 7.0987 -0.2342 -1.3387 C.ar 1 UNK1 0.1413 23 Cl1 6.8972 1.2016 -2.2934 Cl 1 UNK1 -0.0612 24 H -0.9469 1.9240 0.0643 H 1 UNK1 0.0618 25 H1 1.1657 3.1822 0.0189 H 1 UNK1 0.0618 26 H2 3.3166 1.9925 -0.0256 H 1 UNK1 0.0636 27 H3 -0.9244 -0.5342 0.0556 H 1 UNK1 0.0624 28 H4 2.5893 -2.2951 -1.6549 H 1 UNK1 0.0624 29 H5 2.6146 -4.7548 -1.6535 H 1 UNK1 0.0632 30 H6 -0.0773 -4.7957 1.6583 H 1 UNK1 0.0632 31 H7 -0.1087 -2.3360 1.6742 H 1 UNK1 0.0624 32 H8 3.7378 -1.4734 0.4317 H 1 UNK1 0.1552 33 H9 5.3707 -2.3578 0.6713 H 1 UNK1 0.0626 34 H10 7.6299 -3.3851 0.7366 H 1 UNK1 0.0633 35 H11 9.4657 -2.3485 -0.5307 H 1 UNK1 0.0830 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 28 1 17 9 10 ar 18 9 29 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 30 1 23 12 31 1 24 14 15 am 25 14 32 1 26 15 16 2 27 15 17 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 33 1 32 19 20 ar 33 19 34 1 34 20 21 ar 35 20 35 1 36 21 22 ar 37 22 23 1 @MOLECULE FDBD02927 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0311 1.4072 0.6637 C.3 1 UNK1 -0.0057 2 C1 -0.0148 -0.0793 0.4169 C.2 1 UNK1 0.1130 3 C2 -1.1940 -0.6727 0.2078 C.2 1 UNK1 0.1072 4 C3 -2.4175 0.1323 0.1972 C.2 1 UNK1 0.2578 5 O -2.3567 1.3346 0.3782 O.2 1 UNK1 -0.2692 6 N -3.6108 -0.4580 -0.0128 N.am 1 UNK1 -0.2810 7 C4 -4.7872 0.2929 0.0738 C.ar 1 UNK1 0.0337 8 C5 -5.9417 -0.2794 0.5923 C.ar 1 UNK1 -0.0405 9 C6 -7.1018 0.4651 0.6768 C.ar 1 UNK1 -0.0600 10 C7 -7.1150 1.7789 0.2456 C.ar 1 UNK1 -0.0616 11 C8 -5.9673 2.3518 -0.2712 C.ar 1 UNK1 -0.0600 12 C9 -4.8024 1.6145 -0.3532 C.ar 1 UNK1 -0.0405 13 S -1.2940 -2.4155 -0.0563 S.3 1 UNK1 -0.1136 14 C10 0.4482 -2.8370 -0.3764 C.3 1 UNK1 0.0328 15 C11 1.2977 -2.0818 0.6591 C.3 1 UNK1 0.0984 16 O1 1.1772 -0.6819 0.4219 O.2 1 UNK1 -0.4944 17 H 0.9886 1.7619 0.8133 H 1 UNK1 0.0308 18 H1 -0.4694 1.9135 -0.1963 H 1 UNK1 0.0308 19 H2 -0.6244 1.6214 1.5526 H 1 UNK1 0.0308 20 H3 -3.6535 -1.4037 -0.2241 H 1 UNK1 0.1551 21 H4 -5.9322 -1.3057 0.9286 H 1 UNK1 0.0636 22 H5 -7.9998 0.0207 1.0799 H 1 UNK1 0.0618 23 H6 -8.0237 2.3588 0.3121 H 1 UNK1 0.0618 24 H7 -5.9809 3.3781 -0.6072 H 1 UNK1 0.0618 25 H8 -3.9064 2.0625 -0.7570 H 1 UNK1 0.0636 26 H9 0.5964 -3.9111 -0.2655 H 1 UNK1 0.0413 27 H10 0.7264 -2.5251 -1.3830 H 1 UNK1 0.0413 28 H11 0.9436 -2.3172 1.6627 H 1 UNK1 0.0705 29 H12 2.3418 -2.3787 0.5605 H 1 UNK1 0.0705 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 16 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 20 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 25 1 24 13 14 1 25 14 15 1 26 14 26 1 27 14 27 1 28 15 16 1 29 15 28 1 30 15 29 1 @MOLECULE FDBD02928 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0418 1.5357 0.0441 C.3 1 UNK1 -0.0512 2 C1 -0.0012 0.0067 0.0073 C.3 1 UNK1 0.0445 3 C2 0.7219 -0.4539 -1.2600 C.3 1 UNK1 -0.0393 4 C3 0.7625 -1.9829 -1.2969 C.3 1 UNK1 -0.0521 5 C4 1.5084 -2.5031 -0.0664 C.3 1 UNK1 -0.0530 6 C5 0.7853 -2.0425 1.2008 C.3 1 UNK1 -0.0521 7 C6 0.7447 -0.5135 1.2377 C.3 1 UNK1 -0.0393 8 C7 -1.4081 -0.5333 0.0072 C.2 1 UNK1 0.2231 9 O -1.7779 -1.2625 0.9032 O.2 1 UNK1 -0.2749 10 N -2.2556 -0.2060 -0.9884 N.am 1 UNK1 -0.2838 11 C8 -3.5359 -0.7743 -1.0341 C.ar 1 UNK1 0.0535 12 C9 -4.1385 -1.2233 0.1332 C.ar 1 UNK1 -0.0355 13 C10 -5.4000 -1.7838 0.0881 C.ar 1 UNK1 -0.0169 14 C11 -6.0662 -1.8983 -1.1230 C.ar 1 UNK1 0.1366 15 C12 -5.4658 -1.4496 -2.2912 C.ar 1 UNK1 0.1023 16 C13 -4.2049 -0.8834 -2.2468 C.ar 1 UNK1 0.0839 17 Cl -3.4530 -0.3219 -3.7072 Cl 1 UNK1 -0.0800 18 Cl1 -6.3000 -1.5937 -3.8069 Cl 1 UNK1 -0.0782 19 O1 -7.3081 -2.4508 -1.1660 O.3 1 UNK1 -0.5053 20 H 0.9758 1.9263 0.0442 H 1 UNK1 0.0240 21 H1 -0.5732 1.9063 -0.8324 H 1 UNK1 0.0240 22 H2 -0.5569 1.8638 0.9469 H 1 UNK1 0.0240 23 H3 0.1905 -0.0833 -2.1366 H 1 UNK1 0.0275 24 H4 1.7395 -0.0633 -1.2600 H 1 UNK1 0.0275 25 H5 -0.2552 -2.3735 -1.2969 H 1 UNK1 0.0266 26 H6 1.2776 -2.3110 -2.1997 H 1 UNK1 0.0266 27 H7 1.5373 -3.5924 -0.0927 H 1 UNK1 0.0265 28 H8 2.5260 -2.1125 -0.0664 H 1 UNK1 0.0265 29 H9 -0.2324 -2.4331 1.2008 H 1 UNK1 0.0266 30 H10 1.3166 -2.4131 2.0774 H 1 UNK1 0.0266 31 H11 1.7623 -0.1229 1.2377 H 1 UNK1 0.0275 32 H12 0.2295 -0.1854 2.1405 H 1 UNK1 0.0275 33 H13 -1.9793 0.4229 -1.6733 H 1 UNK1 0.1549 34 H14 -3.6206 -1.1346 1.0767 H 1 UNK1 0.0638 35 H15 -5.8679 -2.1335 0.9965 H 1 UNK1 0.0655 36 H16 -8.0265 -1.8128 -1.0563 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 1 6 2 3 1 7 2 8 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 31 1 21 7 32 1 22 8 9 2 23 8 10 am 24 10 11 1 25 10 33 1 26 11 16 ar 27 11 12 ar 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 15 ar 33 14 19 1 34 15 16 ar 35 15 18 1 36 16 17 1 37 19 36 1 @MOLECULE FDBD02929 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2031 1.4254 0.0617 C.3 1 UNK1 0.0302 2 N -0.2079 0.0228 -0.0379 N.ar 1 UNK1 -0.2733 3 C1 0.0047 -0.7843 -1.0897 C.ar 1 UNK1 0.0378 4 C2 -0.5348 -2.0169 -0.7804 C.ar 1 UNK1 0.0831 5 C3 -1.0873 -1.9168 0.5162 C.ar 1 UNK1 0.1401 6 C4 -1.7850 -3.0203 1.2691 C.3 1 UNK1 0.2832 7 F -2.7453 -2.4673 2.1230 F 1 UNK1 -0.2022 8 F1 -2.4094 -3.8820 0.3609 F 1 UNK1 -0.2022 9 N1 -0.8830 -0.7035 0.9495 N.ar 1 UNK1 -0.1700 10 C5 -0.5349 -3.2131 -1.6417 C.2 1 UNK1 0.2517 11 O -1.0467 -4.2444 -1.2500 O.2 1 UNK1 -0.2697 12 N2 0.0323 -3.1639 -2.8634 N.am 1 UNK1 -0.2809 13 C6 0.1367 -4.3255 -3.6323 C.ar 1 UNK1 0.0414 14 C7 0.3517 -5.5506 -3.0176 C.ar 1 UNK1 -0.0399 15 C8 0.4552 -6.6981 -3.7798 C.ar 1 UNK1 -0.0600 16 C9 0.3450 -6.6339 -5.1580 C.ar 1 UNK1 -0.0611 17 C10 0.1310 -5.4222 -5.7831 C.ar 1 UNK1 -0.0523 18 C11 0.0192 -4.2590 -5.0252 C.ar 1 UNK1 0.0035 19 C12 -0.2112 -2.9545 -5.6920 C.ar 1 UNK1 -0.0105 20 C13 -1.2307 -2.1139 -5.2489 C.ar 1 UNK1 -0.0156 21 C14 -1.4425 -0.8990 -5.8728 C.ar 1 UNK1 0.1618 22 C15 -0.6419 -0.5160 -6.9386 C.ar 1 UNK1 0.1934 23 C16 0.3736 -1.3499 -7.3822 C.ar 1 UNK1 0.1618 24 C17 0.5949 -2.5637 -6.7596 C.ar 1 UNK1 -0.0156 25 F2 1.1510 -0.9727 -8.4208 F 1 UNK1 -0.2024 26 F3 -0.8521 0.6721 -7.5463 F 1 UNK1 -0.1995 27 F4 -2.4308 -0.0837 -5.4443 F 1 UNK1 -0.2024 28 H 1.2051 1.4810 0.4873 H 1 UNK1 0.0473 29 H1 0.2047 1.8749 -0.9313 H 1 UNK1 0.0473 30 H2 -0.4945 1.9638 0.7032 H 1 UNK1 0.0473 31 H3 0.5054 -0.5180 -2.0088 H 1 UNK1 0.0834 32 H4 -1.0549 -3.5778 1.8558 H 1 UNK1 0.1089 33 H5 0.3679 -2.3219 -3.2087 H 1 UNK1 0.1552 34 H6 0.4386 -5.6072 -1.9426 H 1 UNK1 0.0636 35 H7 0.6233 -7.6499 -3.2979 H 1 UNK1 0.0618 36 H8 0.4271 -7.5357 -5.7466 H 1 UNK1 0.0618 37 H9 0.0464 -5.3766 -6.8588 H 1 UNK1 0.0624 38 H10 -1.8548 -2.4117 -4.4193 H 1 UNK1 0.0653 39 H11 1.3859 -3.2126 -7.1056 H 1 UNK1 0.0653 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 5 ar 10 4 10 1 11 5 6 1 12 5 9 ar 13 6 7 1 14 6 8 1 15 6 32 1 16 10 11 2 17 10 12 am 18 12 13 1 19 12 33 1 20 13 18 ar 21 13 14 ar 22 14 15 ar 23 14 34 1 24 15 16 ar 25 15 35 1 26 16 17 ar 27 16 36 1 28 17 18 ar 29 17 37 1 30 18 19 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 27 1 37 22 23 ar 38 22 26 1 39 23 24 ar 40 23 25 1 41 24 39 1 @MOLECULE FDBD02930 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0035 1.3984 -0.0506 C.ar 1 UNK1 -0.0604 2 C1 1.1874 2.1062 -0.0716 C.ar 1 UNK1 -0.0599 3 C2 2.3965 1.4399 -0.0669 C.ar 1 UNK1 -0.0392 4 C3 2.4260 0.0522 -0.0410 C.ar 1 UNK1 0.0512 5 C4 1.2218 -0.6679 -0.0197 C.ar 1 UNK1 0.0729 6 C5 0.0061 0.0204 -0.0247 C.ar 1 UNK1 -0.0425 7 C6 1.2389 -2.0995 0.0067 C.1 1 UNK1 0.1010 8 N 1.2524 -3.2353 0.0276 N.1 1 UNK1 -0.1908 9 N1 3.6448 -0.6221 -0.0366 N.am 1 UNK1 -0.2799 10 C7 4.7474 -0.0179 0.4490 C.2 1 UNK1 0.2579 11 O 4.6942 1.1404 0.8169 O.2 1 UNK1 -0.2692 12 C8 6.0137 -0.7583 0.5340 C.ar 1 UNK1 0.1138 13 C9 7.2351 -0.3070 1.0062 C.ar 1 UNK1 0.0985 14 C10 8.1948 -1.2932 0.9288 C.ar 1 UNK1 0.1572 15 Cl 9.8231 -1.0015 1.4553 Cl 1 UNK1 -0.0597 16 N2 7.8430 -2.4452 0.4509 N.ar 1 UNK1 -0.1967 17 S 6.3289 -2.4359 0.0636 S.2 1 UNK1 0.0194 18 Cl1 7.5204 1.2934 1.6155 Cl 1 UNK1 -0.0790 19 H -0.9440 1.9293 -0.0500 H 1 UNK1 0.0618 20 H1 1.1697 3.1858 -0.0921 H 1 UNK1 0.0618 21 H2 3.3204 1.9988 -0.0837 H 1 UNK1 0.0636 22 H3 -0.9250 -0.5265 -0.0081 H 1 UNK1 0.0631 23 H4 3.7001 -1.5264 -0.3831 H 1 UNK1 0.1552 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 3 14 9 10 am 15 9 23 1 16 10 11 2 17 10 12 1 18 12 17 ar 19 12 13 ar 20 13 14 ar 21 13 18 1 22 14 15 1 23 14 16 ar 24 16 17 ar @MOLECULE FDBD02931 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6815 1.3870 0.0262 C.3 1 UNK1 -0.0211 2 C1 -0.3970 -0.0927 0.0048 C.ar 1 UNK1 0.0578 3 C2 -0.1951 -0.7881 -1.1427 C.ar 1 UNK1 0.0967 4 C3 -0.2188 -0.2387 -2.5022 C.2 1 UNK1 0.2567 5 O -0.4352 0.9463 -2.6759 O.2 1 UNK1 -0.2692 6 N -0.0009 -1.0460 -3.5591 N.am 1 UNK1 -0.2810 7 C4 -0.1195 -0.5437 -4.8588 C.ar 1 UNK1 0.0337 8 C5 -0.6300 -1.3460 -5.8712 C.ar 1 UNK1 -0.0405 9 C6 -0.7463 -0.8468 -7.1536 C.ar 1 UNK1 -0.0600 10 C7 -0.3552 0.4505 -7.4302 C.ar 1 UNK1 -0.0616 11 C8 0.1539 1.2518 -6.4247 C.ar 1 UNK1 -0.0600 12 C9 0.2675 0.7605 -5.1390 C.ar 1 UNK1 -0.0405 13 S 0.1012 -2.4694 -0.7065 S.2 1 UNK1 -0.0675 14 C10 -0.0723 -2.0804 0.9491 C.ar 1 UNK1 0.0762 15 C11 0.0496 -3.0669 2.0818 C.3 1 UNK1 -0.0159 16 N1 -0.3177 -0.8177 1.0924 N.ar 1 UNK1 -0.2487 17 H 0.2578 1.9367 0.0870 H 1 UNK1 0.0293 18 H1 -1.2091 1.6688 -0.8850 H 1 UNK1 0.0293 19 H2 -1.2989 1.6258 0.8921 H 1 UNK1 0.0293 20 H3 0.2382 -1.9754 -3.4183 H 1 UNK1 0.1551 21 H4 -0.9353 -2.3594 -5.6558 H 1 UNK1 0.0636 22 H5 -1.1428 -1.4702 -7.9412 H 1 UNK1 0.0618 23 H6 -0.4472 0.8385 -8.4339 H 1 UNK1 0.0618 24 H7 0.4591 2.2642 -6.6442 H 1 UNK1 0.0618 25 H8 0.6647 1.3869 -4.3540 H 1 UNK1 0.0636 26 H9 0.2634 -4.0572 1.6797 H 1 UNK1 0.0298 27 H10 0.8594 -2.7612 2.7443 H 1 UNK1 0.0298 28 H11 -0.8858 -3.0958 2.6407 H 1 UNK1 0.0298 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 16 ar 6 2 3 ar 7 3 4 1 8 3 13 ar 9 4 5 2 10 4 6 am 11 6 7 1 12 6 20 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 25 1 24 13 14 ar 25 14 15 1 26 14 16 ar 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBD02932 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0379 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0288 3 C2 0.0057 -0.6888 -1.1974 C.ar 1 UNK1 -0.0571 4 C3 0.0240 -2.0715 -1.2059 C.ar 1 UNK1 -0.0611 5 C4 0.0391 -2.7730 -0.0143 C.ar 1 UNK1 -0.0571 6 C5 0.0360 -2.0942 1.1885 C.ar 1 UNK1 -0.0288 7 C6 0.0529 -2.8595 2.4866 C.3 1 UNK1 -0.0379 8 C7 0.0230 -0.7056 1.2004 C.ar 1 UNK1 0.0430 9 N 0.0203 -0.0148 2.4172 N.am 1 UNK1 -0.2560 10 C8 1.2875 0.3587 3.0503 C.3 1 UNK1 0.1308 11 C9 1.3436 1.8851 3.2817 C.3 1 UNK1 0.0109 12 C10 1.0666 1.9946 4.7985 C.3 1 UNK1 0.0947 13 O 1.5315 0.7253 5.3457 O.3 1 UNK1 -0.4633 14 C11 1.3834 -0.2465 4.4341 C.2 1 UNK1 0.3283 15 O1 1.3332 -1.4283 4.6804 O.2 1 UNK1 -0.2487 16 C12 -1.1482 0.3069 3.0069 C.2 1 UNK1 0.2352 17 O2 -1.1506 0.9056 4.0617 O.2 1 UNK1 -0.2739 18 C13 -2.4518 -0.0773 2.3556 C.3 1 UNK1 0.0994 19 Cl -3.8244 0.4882 3.3788 Cl 1 UNK1 -0.1156 20 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0278 21 H1 -0.8993 1.8503 -0.4879 H 1 UNK1 0.0278 22 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0278 23 H3 -0.0053 -0.1680 -2.0883 H 1 UNK1 0.0621 24 H4 0.0264 -2.5809 -2.1034 H 1 UNK1 0.0618 25 H5 0.0527 -3.8049 -0.0238 H 1 UNK1 0.0621 26 H6 0.0613 -3.9096 2.2814 H 1 UNK1 0.0278 27 H7 -0.8189 -2.6144 3.0565 H 1 UNK1 0.0278 28 H8 0.9283 -2.5979 3.0435 H 1 UNK1 0.0278 29 H9 2.0697 0.0182 2.4044 H 1 UNK1 0.0621 30 H10 0.5926 2.3918 2.7124 H 1 UNK1 0.0321 31 H11 2.2678 2.3320 2.9800 H 1 UNK1 0.0321 32 H12 0.0210 2.1263 4.9837 H 1 UNK1 0.0698 33 H13 1.5585 2.8345 5.2429 H 1 UNK1 0.0698 34 H14 -2.4988 -1.1412 2.2520 H 1 UNK1 0.0525 35 H15 -2.5157 0.3782 1.3895 H 1 UNK1 0.0525 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 9 16 am 12 10 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 16 17 2 19 16 18 1 20 18 19 1 21 1 20 1 22 1 21 1 23 1 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 7 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBD02933 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1669 -2.8205 2.0145 C.3 1 UNK1 -0.0379 2 C1 -0.0346 -1.8584 0.8621 C.ar 1 UNK1 -0.0271 3 C2 -0.0057 -2.3328 -0.4347 C.ar 1 UNK1 -0.0570 4 C3 0.1158 -1.4506 -1.4926 C.ar 1 UNK1 -0.0611 5 C4 0.2087 -0.0913 -1.2561 C.ar 1 UNK1 -0.0570 6 C5 0.1809 0.3893 0.0384 C.ar 1 UNK1 -0.0271 7 C6 0.2827 1.8708 0.2953 C.3 1 UNK1 -0.0379 8 C7 0.0528 -0.4935 1.1027 C.ar 1 UNK1 0.0622 9 N 0.0238 -0.0097 2.4153 N.am 1 UNK1 -0.1805 10 C8 1.1594 0.0430 3.1393 C.2 1 UNK1 0.2622 11 O 2.2064 -0.3289 2.6531 O.2 1 UNK1 -0.2712 12 C9 1.1282 0.5641 4.5530 C.3 1 UNK1 0.1253 13 O1 2.4452 0.5207 5.1059 O.3 1 UNK1 -0.3737 14 C10 2.5268 0.9958 6.4511 C.3 1 UNK1 0.0371 15 N1 -1.1856 0.4199 2.9770 N.am 1 UNK1 -0.1754 16 C11 -1.7815 1.7539 2.8073 C.3 1 UNK1 0.0720 17 C12 -3.0852 1.6804 3.6255 C.3 1 UNK1 0.1116 18 O2 -3.0872 0.3268 4.1648 O.3 1 UNK1 -0.4476 19 C13 -1.9911 -0.3194 3.7518 C.2 1 UNK1 0.4200 20 O3 -1.7444 -1.4692 4.0580 O.2 1 UNK1 -0.2246 21 H -0.1714 -2.2756 2.9353 H 1 UNK1 0.0278 22 H1 0.6583 -3.5015 2.0071 H 1 UNK1 0.0278 23 H2 -1.0816 -3.3675 1.9193 H 1 UNK1 0.0278 24 H3 -0.0749 -3.3467 -0.6143 H 1 UNK1 0.0621 25 H4 0.1372 -1.8074 -2.4607 H 1 UNK1 0.0618 26 H5 0.2989 0.5647 -2.0477 H 1 UNK1 0.0621 27 H6 0.3749 2.3888 -0.6364 H 1 UNK1 0.0278 28 H7 1.1424 2.0696 0.9005 H 1 UNK1 0.0278 29 H8 -0.5969 2.2058 0.8042 H 1 UNK1 0.0278 30 H9 0.4737 -0.0432 5.1426 H 1 UNK1 0.0657 31 H10 0.7744 1.5739 4.5531 H 1 UNK1 0.0657 32 H11 3.5392 0.9315 6.7913 H 1 UNK1 0.0524 33 H12 1.9008 0.3972 7.0794 H 1 UNK1 0.0524 34 H13 2.2015 2.0144 6.4900 H 1 UNK1 0.0524 35 H14 -1.9891 1.9504 1.7762 H 1 UNK1 0.0518 36 H15 -1.1333 2.5411 3.1313 H 1 UNK1 0.0518 37 H16 -3.9372 1.8413 2.9986 H 1 UNK1 0.0714 38 H17 -3.1347 2.4281 4.3893 H 1 UNK1 0.0714 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 am 11 9 15 1 12 10 11 2 13 10 12 1 14 12 13 1 15 13 14 1 16 15 19 am 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 12 30 1 32 12 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 @MOLECULE FDBD02934 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0761 0.9457 1.7392 C.3 1 UNK1 -0.0049 2 C1 -0.0743 -0.4218 1.1059 C.2 1 UNK1 0.1245 3 C2 -1.2435 -0.8801 0.6531 C.2 1 UNK1 0.1868 4 C3 -2.4061 -0.0767 0.7645 C.2 1 UNK1 0.2693 5 O -2.3590 0.9826 1.3628 O.2 1 UNK1 -0.2683 6 N -3.5636 -0.4854 0.2081 N.am 1 UNK1 -0.2803 7 C4 -4.7339 0.2542 0.4057 C.ar 1 UNK1 0.0337 8 C5 -4.6764 1.6395 0.4866 C.ar 1 UNK1 -0.0405 9 C6 -5.8341 2.3670 0.6813 C.ar 1 UNK1 -0.0600 10 C7 -7.0496 1.7175 0.7957 C.ar 1 UNK1 -0.0616 11 C8 -7.1103 0.3383 0.7161 C.ar 1 UNK1 -0.0600 12 C9 -5.9570 -0.3947 0.5157 C.ar 1 UNK1 -0.0405 13 S -1.3505 -2.4819 -0.0847 S.O2 1 UNK1 0.0082 14 O1 -1.9215 -3.3031 0.9247 O.2 1 UNK1 -0.1690 15 O2 -2.0159 -2.2625 -1.3209 O.2 1 UNK1 -0.1690 16 C10 0.3980 -2.9148 -0.3582 C.3 1 UNK1 0.1051 17 C11 1.1678 -2.4961 0.9064 C.3 1 UNK1 0.1089 18 O3 1.0942 -1.0571 1.0456 O.2 1 UNK1 -0.4928 19 H 0.9468 1.2368 1.9782 H 1 UNK1 0.0308 20 H1 -0.5063 1.6672 1.0447 H 1 UNK1 0.0308 21 H2 -0.6700 0.9222 2.6529 H 1 UNK1 0.0308 22 H3 -3.5849 -1.2926 -0.3295 H 1 UNK1 0.1552 23 H4 -3.7274 2.1473 0.3977 H 1 UNK1 0.0636 24 H5 -5.7901 3.4442 0.7447 H 1 UNK1 0.0618 25 H6 -7.9535 2.2887 0.9480 H 1 UNK1 0.0618 26 H7 -8.0610 -0.1659 0.8065 H 1 UNK1 0.0618 27 H8 -6.0050 -1.4718 0.4536 H 1 UNK1 0.0636 28 H9 0.4951 -3.9893 -0.5140 H 1 UNK1 0.0538 29 H10 0.7836 -2.3761 -1.2237 H 1 UNK1 0.0538 30 H11 0.7223 -2.9734 1.7792 H 1 UNK1 0.0713 31 H12 2.2107 -2.7999 0.8157 H 1 UNK1 0.0713 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 18 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 22 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 23 1 17 9 10 ar 18 9 24 1 19 10 11 ar 20 10 25 1 21 11 12 ar 22 11 26 1 23 12 27 1 24 13 14 2 25 13 15 2 26 13 16 1 27 16 17 1 28 16 28 1 29 16 29 1 30 17 18 1 31 17 30 1 32 17 31 1 @MOLECULE FDBD02935 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0122 1.5192 0.0036 C.3 1 UNK1 -0.0626 2 C1 0.0479 -0.0103 -0.0056 C.3 1 UNK1 -0.0462 3 C2 0.7768 -0.4958 -1.2602 C.3 1 UNK1 -0.0626 4 C3 0.7849 -0.5108 1.2383 C.3 1 UNK1 -0.0441 5 C4 -0.0104 -0.1320 2.4892 C.3 1 UNK1 -0.0167 6 C5 -1.3490 -0.8731 2.4863 C.3 1 UNK1 -0.0583 7 C6 0.7734 -0.5154 3.7180 C.ar 1 UNK1 -0.0233 8 C7 1.0387 -1.8451 3.9819 C.ar 1 UNK1 -0.0566 9 C8 1.7577 -2.1976 5.1090 C.ar 1 UNK1 -0.0614 10 C9 2.2139 -1.2209 5.9754 C.ar 1 UNK1 -0.0600 11 C10 1.9521 0.1101 5.7173 C.ar 1 UNK1 -0.0402 12 C11 1.2346 0.4680 4.5831 C.ar 1 UNK1 0.0371 13 N 0.9677 1.8154 4.3187 N.am 1 UNK1 -0.2811 14 C12 0.7484 2.6712 5.3366 C.2 1 UNK1 0.2544 15 O 0.6820 2.2550 6.4776 O.2 1 UNK1 -0.2696 16 C13 0.5895 4.1091 5.0675 C.ar 1 UNK1 0.1134 17 C14 -0.6236 4.7850 4.8007 C.ar 1 UNK1 0.0750 18 C15 -1.9922 4.1568 4.7411 C.3 1 UNK1 -0.0198 19 N1 -0.3514 6.0464 4.6154 N.ar 1 UNK1 -0.1735 20 N2 1.0276 6.2402 4.7517 N.ar 1 UNK1 -0.2411 21 C16 1.7295 7.5190 4.6162 C.3 1 UNK1 0.0331 22 C17 1.5992 5.0568 5.0336 C.ar 1 UNK1 0.2240 23 F 2.9157 4.8316 5.2369 F 1 UNK1 -0.1834 24 H 1.0311 1.9065 0.0026 H 1 UNK1 0.0232 25 H1 -0.5129 1.8758 -0.8825 H 1 UNK1 0.0232 26 H2 -0.5071 1.8652 0.8974 H 1 UNK1 0.0232 27 H3 -0.9710 -0.3975 -0.0046 H 1 UNK1 0.0296 28 H4 1.7957 -0.1086 -1.2612 H 1 UNK1 0.0232 29 H5 0.8022 -1.5855 -1.2668 H 1 UNK1 0.0232 30 H6 0.2517 -0.1393 -2.1463 H 1 UNK1 0.0232 31 H7 0.8883 -1.5947 1.1878 H 1 UNK1 0.0273 32 H8 1.7732 -0.0532 1.2837 H 1 UNK1 0.0273 33 H9 -0.1903 0.9430 2.4938 H 1 UNK1 0.0347 34 H10 -1.9156 -0.6033 3.3775 H 1 UNK1 0.0236 35 H11 -1.9158 -0.5958 1.5976 H 1 UNK1 0.0236 36 H12 -1.1691 -1.9481 2.4818 H 1 UNK1 0.0236 37 H13 0.6838 -2.6101 3.3073 H 1 UNK1 0.0621 38 H14 1.9632 -3.2380 5.3134 H 1 UNK1 0.0618 39 H15 2.7753 -1.4996 6.8550 H 1 UNK1 0.0618 40 H16 2.3084 0.8723 6.3945 H 1 UNK1 0.0636 41 H17 0.9403 2.1338 3.4029 H 1 UNK1 0.1551 42 H18 -2.4460 4.1798 5.7319 H 1 UNK1 0.0293 43 H19 -2.6171 4.7129 4.0423 H 1 UNK1 0.0293 44 H20 -1.9034 3.1234 4.4060 H 1 UNK1 0.0293 45 H21 1.7794 8.0107 5.5877 H 1 UNK1 0.0473 46 H22 2.7394 7.3417 4.2465 H 1 UNK1 0.0473 47 H23 1.1920 8.1559 3.9138 H 1 UNK1 0.0473 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 27 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 7 1 16 5 33 1 17 6 34 1 18 6 35 1 19 6 36 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 37 1 24 9 10 ar 25 9 38 1 26 10 11 ar 27 10 39 1 28 11 12 ar 29 11 40 1 30 12 13 1 31 13 14 am 32 13 41 1 33 14 15 2 34 14 16 1 35 16 22 ar 36 16 17 ar 37 17 18 1 38 17 19 ar 39 18 42 1 40 18 43 1 41 18 44 1 42 19 20 ar 43 20 21 1 44 20 22 ar 45 21 45 1 46 21 46 1 47 21 47 1 48 22 23 1 @MOLECULE FDBD02936 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0222 1.4010 0.6659 C.3 1 UNK1 -0.0065 2 C1 -0.0102 -0.0853 0.4172 C.2 1 UNK1 0.1027 3 C2 -1.1737 -0.7045 0.2067 C.2 1 UNK1 0.0518 4 C3 -1.2660 -2.1851 -0.0418 C.3 1 UNK1 -0.0165 5 C4 0.1102 -2.7246 -0.4445 C.3 1 UNK1 -0.0144 6 C5 1.1500 -2.1732 0.5407 C.3 1 UNK1 0.0894 7 O 1.1718 -0.7242 0.4124 O.2 1 UNK1 -0.4961 8 C6 -2.3665 0.0615 0.2181 C.2 1 UNK1 0.2474 9 O1 -2.3174 1.2615 0.4174 O.2 1 UNK1 -0.2701 10 N -3.5549 -0.5387 0.0083 N.am 1 UNK1 -0.2817 11 C7 -4.7389 0.1977 0.1158 C.ar 1 UNK1 0.0337 12 C8 -5.8827 -0.3954 0.6343 C.ar 1 UNK1 -0.0405 13 C9 -7.0502 0.3349 0.7395 C.ar 1 UNK1 -0.0600 14 C10 -7.0812 1.6551 0.3293 C.ar 1 UNK1 -0.0616 15 C11 -5.9440 2.2486 -0.1874 C.ar 1 UNK1 -0.0600 16 C12 -4.7719 1.5255 -0.2905 C.ar 1 UNK1 -0.0405 17 H 0.9988 1.7529 0.8136 H 1 UNK1 0.0308 18 H1 -0.4612 1.9094 -0.1925 H 1 UNK1 0.0308 19 H2 -0.6129 1.6156 1.5565 H 1 UNK1 0.0308 20 H3 -1.6004 -2.6856 0.8670 H 1 UNK1 0.0317 21 H4 -1.9793 -2.3749 -0.8439 H 1 UNK1 0.0317 22 H5 0.1050 -3.8137 -0.4020 H 1 UNK1 0.0301 23 H6 0.3520 -2.3969 -1.4556 H 1 UNK1 0.0301 24 H7 0.8758 -2.4514 1.5583 H 1 UNK1 0.0696 25 H8 2.1337 -2.5770 0.3011 H 1 UNK1 0.0696 26 H9 -3.5889 -1.4815 -0.2173 H 1 UNK1 0.1551 27 H10 -5.8593 -1.4265 0.9545 H 1 UNK1 0.0636 28 H11 -7.9402 -0.1258 1.1423 H 1 UNK1 0.0618 29 H12 -7.9955 2.2238 0.4123 H 1 UNK1 0.0618 30 H13 -5.9716 3.2798 -0.5072 H 1 UNK1 0.0618 31 H14 -3.8841 1.9896 -0.6941 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 8 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 7 1 16 6 24 1 17 6 25 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 26 1 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE FDBD02937 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0675 1.5794 0.0529 C.ar 1 UNK1 -0.0611 2 C1 1.2530 2.2450 -0.2064 C.ar 1 UNK1 -0.0600 3 C2 2.4521 1.5591 -0.2076 C.ar 1 UNK1 -0.0399 4 C3 2.4731 0.1961 0.0514 C.ar 1 UNK1 0.0415 5 C4 1.2755 -0.4790 0.3139 C.ar 1 UNK1 0.0034 6 C5 0.0730 0.2239 0.3127 C.ar 1 UNK1 -0.0523 7 C6 1.2867 -1.9357 0.5915 C.ar 1 UNK1 -0.0132 8 C7 1.9671 -2.8043 -0.2604 C.ar 1 UNK1 -0.0511 9 C8 1.9760 -4.1591 0.0010 C.ar 1 UNK1 -0.0230 10 C9 1.3098 -4.6579 1.1081 C.ar 1 UNK1 0.1584 11 C10 0.6305 -3.7982 1.9592 C.ar 1 UNK1 0.1590 12 C11 0.6219 -2.4394 1.7080 C.ar 1 UNK1 -0.0158 13 F -0.0183 -4.2893 3.0377 F 1 UNK1 -0.2025 14 F1 1.3210 -5.9852 1.3596 F 1 UNK1 -0.2025 15 N 3.6841 -0.4994 0.0498 N.am 1 UNK1 -0.2797 16 C12 4.6997 -0.0821 -0.7318 C.2 1 UNK1 0.2687 17 O 4.5326 0.8415 -1.5038 O.2 1 UNK1 -0.2681 18 C13 6.0195 -0.7491 -0.6498 C.ar 1 UNK1 0.1556 19 C14 6.4405 -1.5952 -1.6754 C.ar 1 UNK1 0.1740 20 C15 5.5534 -1.8326 -2.8704 C.3 1 UNK1 0.4364 21 F2 5.8998 -0.9423 -3.8924 F 1 UNK1 -0.1643 22 F3 5.7192 -3.1467 -3.3205 F 1 UNK1 -0.1643 23 F4 4.2178 -1.6290 -2.5074 F 1 UNK1 -0.1643 24 N1 7.6183 -2.1878 -1.5977 N.ar 1 UNK1 -0.2474 25 C16 8.3965 -1.9795 -0.5502 C.ar 1 UNK1 0.0463 26 C17 7.9805 -1.1388 0.4719 C.ar 1 UNK1 0.0466 27 N2 6.8092 -0.5388 0.3997 N.ar 1 UNK1 -0.2468 28 H -0.8652 2.1238 0.0564 H 1 UNK1 0.0618 29 H1 1.2405 3.3057 -0.4092 H 1 UNK1 0.0618 30 H2 3.3738 2.0840 -0.4107 H 1 UNK1 0.0636 31 H3 -0.8544 -0.2914 0.5149 H 1 UNK1 0.0624 32 H4 2.4866 -2.4172 -1.1245 H 1 UNK1 0.0625 33 H5 2.5032 -4.8319 -0.6591 H 1 UNK1 0.0647 34 H6 0.0932 -1.7700 2.3704 H 1 UNK1 0.0653 35 H7 3.7943 -1.2827 0.6111 H 1 UNK1 0.1552 36 H8 9.3590 -2.4655 -0.4895 H 1 UNK1 0.0845 37 H9 8.6197 -0.9722 1.3264 H 1 UNK1 0.0845 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 32 1 17 9 10 ar 18 9 33 1 19 10 11 ar 20 10 14 1 21 11 12 ar 22 11 13 1 23 12 34 1 24 15 16 am 25 15 35 1 26 16 17 2 27 16 18 1 28 18 27 ar 29 18 19 ar 30 19 20 1 31 19 24 ar 32 20 21 1 33 20 22 1 34 20 23 1 35 24 25 ar 36 25 26 ar 37 25 36 1 38 26 27 ar 39 26 37 1 @MOLECULE FDBD02938 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2701 1.4049 0.0831 C.3 1 UNK1 0.0302 2 N 0.1970 0.0210 -0.0306 N.ar 1 UNK1 -0.2733 3 C1 -0.0034 -0.7908 -1.0811 C.ar 1 UNK1 0.0378 4 C2 0.5947 -2.0002 -0.7885 C.ar 1 UNK1 0.0831 5 C3 1.1699 -1.8811 0.4966 C.ar 1 UNK1 0.1401 6 C4 1.9299 -2.9562 1.2298 C.3 1 UNK1 0.2832 7 F 1.7591 -2.7904 2.6084 F 1 UNK1 -0.2022 8 F1 1.4464 -4.2122 0.8477 F 1 UNK1 -0.2022 9 N1 0.9323 -0.6756 0.9349 N.ar 1 UNK1 -0.1700 10 C5 0.6264 -3.1928 -1.6543 C.2 1 UNK1 0.2517 11 O 1.1894 -4.2029 -1.2776 O.2 1 UNK1 -0.2697 12 N2 0.0317 -3.1639 -2.8634 N.am 1 UNK1 -0.2812 13 C6 0.1329 -4.2656 -3.7191 C.ar 1 UNK1 0.0371 14 C7 0.3503 -5.5345 -3.1975 C.ar 1 UNK1 -0.0402 15 C8 0.4493 -6.6201 -4.0450 C.ar 1 UNK1 -0.0600 16 C9 0.3322 -6.4452 -5.4119 C.ar 1 UNK1 -0.0614 17 C10 0.1161 -5.1834 -5.9344 C.ar 1 UNK1 -0.0565 18 C11 0.0105 -4.0941 -5.0917 C.ar 1 UNK1 -0.0228 19 C12 -0.2249 -2.7192 -5.6620 C.3 1 UNK1 -0.0107 20 C13 -0.1369 -2.5600 -7.1812 C.3 1 UNK1 -0.0422 21 C14 -1.4974 -2.5035 -6.4836 C.3 1 UNK1 -0.0308 22 C15 -2.4336 -3.7003 -6.6633 C.3 1 UNK1 -0.0376 23 C16 -3.7941 -3.6439 -5.9655 C.3 1 UNK1 -0.0497 24 C17 -3.7063 -3.4845 -7.4847 C.3 1 UNK1 -0.0497 25 H 0.4885 2.0783 -0.3160 H 1 UNK1 0.0473 26 H1 -1.1948 1.5239 -0.4817 H 1 UNK1 0.0473 27 H2 -0.4514 1.6423 1.1313 H 1 UNK1 0.0473 28 H3 -0.5350 -0.5433 -1.9880 H 1 UNK1 0.0834 29 H4 2.9893 -2.8844 0.9837 H 1 UNK1 0.1089 30 H5 -0.4666 -2.3790 -3.1401 H 1 UNK1 0.1551 31 H6 0.4422 -5.6717 -2.1302 H 1 UNK1 0.0636 32 H7 0.6187 -7.6069 -3.6401 H 1 UNK1 0.0618 33 H8 0.4099 -7.2959 -6.0727 H 1 UNK1 0.0618 34 H9 0.0258 -5.0500 -7.0023 H 1 UNK1 0.0621 35 H10 0.1242 -1.8893 -5.0476 H 1 UNK1 0.0352 36 H11 0.2703 -1.6252 -7.5665 H 1 UNK1 0.0274 37 H12 0.0913 -3.4497 -7.7681 H 1 UNK1 0.0274 38 H13 -1.9853 -1.5316 -6.4101 H 1 UNK1 0.0309 39 H14 -1.9455 -4.6720 -6.7374 H 1 UNK1 0.0304 40 H15 -4.2012 -4.5788 -5.5803 H 1 UNK1 0.0268 41 H16 -4.0221 -2.7543 -5.3785 H 1 UNK1 0.0268 42 H17 -3.8767 -2.4900 -7.8970 H 1 UNK1 0.0268 43 H18 -4.0557 -4.3145 -8.0988 H 1 UNK1 0.0268 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 9 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 ar 10 4 10 1 11 5 6 1 12 5 9 ar 13 6 7 1 14 6 8 1 15 6 29 1 16 10 11 2 17 10 12 am 18 12 13 1 19 12 30 1 20 13 18 ar 21 13 14 ar 22 14 15 ar 23 14 31 1 24 15 16 ar 25 15 32 1 26 16 17 ar 27 16 33 1 28 17 18 ar 29 17 34 1 30 18 19 1 31 19 21 1 32 19 20 1 33 19 35 1 34 20 21 1 35 20 36 1 36 20 37 1 37 21 22 1 38 21 38 1 39 22 24 1 40 22 23 1 41 22 39 1 42 23 24 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 @MOLECULE FDBD02939 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5812 1.7137 -0.1412 C.3 1 UNK1 -0.0159 2 C1 0.8902 0.3558 0.4346 C.ar 1 UNK1 0.0765 3 N 0.7760 0.0400 1.6846 N.ar 1 UNK1 -0.2395 4 C2 1.0839 -1.1860 2.0263 C.ar 1 UNK1 0.1631 5 C3 1.4882 -1.9663 0.9926 C.ar 1 UNK1 0.1057 6 C4 1.8927 -3.3734 1.0779 C.2 1 UNK1 0.2570 7 O 1.8839 -3.9450 2.1523 O.2 1 UNK1 -0.2692 8 N1 2.2742 -4.0335 -0.0335 N.am 1 UNK1 -0.2792 9 C5 2.7584 -5.3448 0.0620 C.ar 1 UNK1 0.0621 10 C6 4.1131 -5.5722 0.2684 C.ar 1 UNK1 0.0436 11 C7 4.5895 -6.8659 0.3629 C.ar 1 UNK1 -0.0038 12 C8 3.7155 -7.9372 0.2512 C.ar 1 UNK1 0.1322 13 C9 2.3625 -7.7113 0.0451 C.ar 1 UNK1 -0.0038 14 C10 1.8831 -6.4183 -0.0440 C.ar 1 UNK1 0.0436 15 Br 0.0385 -6.1106 -0.3244 Br 1 UNK1 -0.0482 16 O1 4.1854 -9.2098 0.3435 O.3 1 UNK1 -0.4057 17 C11 3.2297 -10.2649 0.2193 C.3 1 UNK1 0.5752 18 F 2.6057 -10.1843 -1.0302 F 1 UNK1 -0.1328 19 F1 3.8789 -11.4985 0.3376 F 1 UNK1 -0.1328 20 F2 2.2688 -10.1449 1.2290 F 1 UNK1 -0.1328 21 Br1 5.3051 -4.1120 0.4195 Br 1 UNK1 -0.0482 22 S 1.4341 -0.9877 -0.4719 S.2 1 UNK1 -0.0672 23 C12 0.9972 -1.6868 3.4450 C.3 1 UNK1 0.4355 24 F3 0.4441 -0.6916 4.2579 F 1 UNK1 -0.1644 25 F4 0.1882 -2.8273 3.4883 F 1 UNK1 -0.1644 26 F5 2.2789 -2.0064 3.9058 F 1 UNK1 -0.1644 27 H 0.7588 1.7013 -1.2165 H 1 UNK1 0.0298 28 H1 -0.4627 1.9612 0.0518 H 1 UNK1 0.0298 29 H2 1.2238 2.4607 0.3247 H 1 UNK1 0.0298 30 H3 2.2136 -3.6007 -0.8995 H 1 UNK1 0.1552 31 H4 5.6427 -7.0429 0.5234 H 1 UNK1 0.0666 32 H5 1.6828 -8.5461 -0.0417 H 1 UNK1 0.0666 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 22 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 23 1 10 5 6 1 11 5 22 ar 12 6 7 2 13 6 8 am 14 8 9 1 15 8 30 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 16 1 24 13 14 ar 25 13 32 1 26 14 15 1 27 16 17 1 28 17 18 1 29 17 19 1 30 17 20 1 31 23 24 1 32 23 25 1 33 23 26 1 @MOLECULE FDBD02940 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0076 1.5030 0.0227 C.3 1 UNK1 -0.0383 2 C1 0.0212 -0.0039 0.0111 C.ar 1 UNK1 -0.0320 3 C2 -0.2026 -0.6870 -1.1703 C.ar 1 UNK1 -0.0557 4 C3 -0.1904 -2.0678 -1.1845 C.ar 1 UNK1 -0.0401 5 C4 0.0470 -2.7715 -0.0105 C.ar 1 UNK1 0.0351 6 C5 0.2715 -2.0837 1.1747 C.ar 1 UNK1 -0.0219 7 C6 0.2633 -0.7013 1.1816 C.ar 1 UNK1 0.0456 8 Cl 0.5443 0.1604 2.6623 Cl 1 UNK1 -0.0832 9 N 0.0595 -4.1697 -0.0221 N.am 1 UNK1 -0.2809 10 C7 -0.4192 -4.8567 1.0340 C.2 1 UNK1 0.2582 11 O -0.7834 -4.2631 2.0312 O.2 1 UNK1 -0.2692 12 C8 -0.5012 -6.3248 0.9807 C.ar 1 UNK1 0.1169 13 C9 -0.9634 -7.1964 1.9495 C.ar 1 UNK1 0.0813 14 C10 -1.4891 -6.7625 3.2935 C.3 1 UNK1 -0.0193 15 N1 -0.8901 -8.4468 1.5577 N.ar 1 UNK1 -0.1457 16 N2 -0.4326 -8.7272 0.4030 N.ar 1 UNK1 -0.1096 17 S -0.0386 -7.4083 -0.3447 S.2 1 UNK1 0.0415 18 H 1.0119 1.8769 -0.1766 H 1 UNK1 0.0278 19 H1 -0.6745 1.8661 -0.7461 H 1 UNK1 0.0278 20 H2 -0.3244 1.8559 0.9990 H 1 UNK1 0.0278 21 H3 -0.3875 -0.1398 -2.0829 H 1 UNK1 0.0621 22 H4 -0.3656 -2.6002 -2.1076 H 1 UNK1 0.0636 23 H5 0.4563 -2.6279 2.0890 H 1 UNK1 0.0651 24 H6 0.4126 -4.6452 -0.7903 H 1 UNK1 0.1552 25 H7 -2.5634 -6.5912 3.2255 H 1 UNK1 0.0293 26 H8 -1.2913 -7.5416 4.0298 H 1 UNK1 0.0293 27 H9 -0.9928 -5.8409 3.5975 H 1 UNK1 0.0293 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 23 1 15 7 8 1 16 9 10 am 17 9 24 1 18 10 11 2 19 10 12 1 20 12 17 ar 21 12 13 ar 22 13 14 1 23 13 15 ar 24 14 25 1 25 14 26 1 26 14 27 1 27 15 16 ar 28 16 17 ar @MOLECULE FDBD02941 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0438 1.2689 -0.1360 C.3 1 UNK1 -0.0379 2 C1 -0.0782 -0.2325 -0.0109 C.ar 1 UNK1 -0.0287 3 C2 -0.0629 -1.0211 -1.1449 C.ar 1 UNK1 -0.0557 4 C3 -0.0944 -2.3985 -1.0316 C.ar 1 UNK1 -0.0428 5 C4 -0.1408 -2.9919 0.2181 C.ar 1 UNK1 0.0457 6 C5 -0.1563 -2.2080 1.3562 C.ar 1 UNK1 -0.0105 7 C6 -0.2069 -2.8541 2.7167 C.3 1 UNK1 -0.0366 8 C7 -0.1194 -0.8243 1.2446 C.ar 1 UNK1 0.0444 9 N -0.1345 -0.0276 2.3949 N.am 1 UNK1 -0.2551 10 C8 1.1241 0.4587 2.9656 C.3 1 UNK1 0.1308 11 C9 2.1461 -0.6947 3.0749 C.3 1 UNK1 0.0109 12 C10 3.0904 -0.4062 1.8857 C.3 1 UNK1 0.0947 13 O 2.9918 1.0348 1.6841 O.3 1 UNK1 -0.4633 14 C11 1.7709 1.4624 2.0360 C.2 1 UNK1 0.3283 15 O1 1.2628 2.4942 1.6657 O.2 1 UNK1 -0.2487 16 C12 -1.3068 0.2923 2.9777 C.2 1 UNK1 0.2463 17 O2 -2.3394 -0.1983 2.5724 O.2 1 UNK1 -0.2727 18 C13 -1.3348 1.2596 4.1330 C.3 1 UNK1 0.1238 19 O3 -2.6906 1.5536 4.4753 O.3 1 UNK1 -0.3738 20 C14 -2.8299 2.4670 5.5655 C.3 1 UNK1 0.0371 21 Cl -0.1802 -4.7220 0.3559 Cl 1 UNK1 -0.0832 22 H -0.0619 1.7086 0.8393 H 1 UNK1 0.0278 23 H1 -0.8957 1.6001 -0.6924 H 1 UNK1 0.0278 24 H2 0.8506 1.5641 -0.6438 H 1 UNK1 0.0278 25 H3 -0.0279 -0.5814 -2.0779 H 1 UNK1 0.0621 26 H4 -0.0833 -2.9855 -1.8803 H 1 UNK1 0.0632 27 H5 -0.2303 -3.9181 2.6056 H 1 UNK1 0.0279 28 H6 -1.0863 -2.5300 3.2330 H 1 UNK1 0.0279 29 H7 0.6599 -2.5730 3.2775 H 1 UNK1 0.0279 30 H8 0.8892 0.8831 3.9193 H 1 UNK1 0.0621 31 H9 1.6695 -1.6469 2.9699 H 1 UNK1 0.0321 32 H10 2.6458 -0.7383 4.0200 H 1 UNK1 0.0321 33 H11 2.7700 -0.9334 1.0115 H 1 UNK1 0.0698 34 H12 4.0944 -0.7231 2.0765 H 1 UNK1 0.0698 35 H13 -0.8334 2.1628 3.8542 H 1 UNK1 0.0657 36 H14 -0.8408 0.8230 4.9758 H 1 UNK1 0.0657 37 H15 -3.8687 2.6351 5.7595 H 1 UNK1 0.0524 38 H16 -2.3590 3.3948 5.3159 H 1 UNK1 0.0524 39 H17 -2.3664 2.0550 6.4374 H 1 UNK1 0.0524 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 21 1 8 6 7 1 9 6 8 ar 10 8 9 1 11 9 10 1 12 9 16 am 13 10 14 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 2 19 16 17 2 20 16 18 1 21 18 19 1 22 19 20 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 18 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @MOLECULE FDBD02942 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0151 1.3808 0.0323 C.ar 1 UNK1 -0.0616 2 C1 0.1558 0.2454 0.8029 C.ar 1 UNK1 -0.0600 3 C2 1.3601 -0.4303 0.7822 C.ar 1 UNK1 -0.0405 4 C3 2.4001 0.0315 -0.0142 C.ar 1 UNK1 0.0337 5 C4 2.2250 1.1719 -0.7874 C.ar 1 UNK1 -0.0405 6 C5 1.0184 1.8433 -0.7617 C.ar 1 UNK1 -0.0600 7 N 3.6210 -0.6501 -0.0373 N.am 1 UNK1 -0.2815 8 C6 3.6442 -1.9944 0.0571 C.2 1 UNK1 0.2493 9 O 2.6123 -2.6083 0.2474 O.2 1 UNK1 -0.2698 10 C7 4.9240 -2.7221 -0.0709 C.ar 1 UNK1 0.0501 11 C8 6.1118 -2.0198 -0.2838 C.ar 1 UNK1 -0.0486 12 C9 7.3028 -2.7050 -0.4018 C.ar 1 UNK1 -0.0610 13 C10 7.3228 -4.0859 -0.3102 C.ar 1 UNK1 -0.0607 14 C11 6.1502 -4.7884 -0.0999 C.ar 1 UNK1 -0.0479 15 C12 4.9517 -4.1148 0.0264 C.ar 1 UNK1 0.0255 16 I 3.1765 -5.1807 0.3449 I 1 UNK1 -0.0430 17 H -0.9592 1.9051 0.0472 H 1 UNK1 0.0618 18 H1 -0.6533 -0.1131 1.4220 H 1 UNK1 0.0618 19 H2 1.4932 -1.3166 1.3848 H 1 UNK1 0.0636 20 H3 3.0318 1.5338 -1.4075 H 1 UNK1 0.0636 21 H4 0.8815 2.7299 -1.3629 H 1 UNK1 0.0618 22 H5 4.4511 -0.1554 -0.1211 H 1 UNK1 0.1551 23 H6 6.0979 -0.9423 -0.3562 H 1 UNK1 0.0625 24 H7 8.2222 -2.1627 -0.5665 H 1 UNK1 0.0618 25 H8 8.2584 -4.6173 -0.4038 H 1 UNK1 0.0618 26 H9 6.1728 -5.8659 -0.0298 H 1 UNK1 0.0628 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 am 14 7 22 1 15 8 9 2 16 8 10 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 23 1 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 1 @MOLECULE FDBD02943 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0676 -2.6885 0.7530 C.3 1 UNK1 -0.0281 2 C1 1.9726 -1.1914 1.0539 C.3 1 UNK1 0.0946 3 C2 2.7556 -0.4083 -0.0018 C.3 1 UNK1 -0.0281 4 O 0.6025 -0.7863 1.0285 O.3 1 UNK1 -0.4893 5 C3 -0.1124 -0.9559 2.1717 C.ar 1 UNK1 0.1226 6 C4 -1.4164 -0.4868 2.2515 C.ar 1 UNK1 -0.0198 7 C5 -2.1443 -0.6579 3.4133 C.ar 1 UNK1 -0.0566 8 C6 -1.5770 -1.2963 4.4994 C.ar 1 UNK1 -0.0402 9 C7 -0.2725 -1.7678 4.4254 C.ar 1 UNK1 0.0371 10 C8 0.4582 -1.6022 3.2567 C.ar 1 UNK1 0.0013 11 N 0.3021 -2.4132 5.5249 N.am 1 UNK1 -0.2814 12 C9 1.6219 -2.2859 5.7669 C.2 1 UNK1 0.2488 13 O1 2.2952 -1.5368 5.0863 O.2 1 UNK1 -0.2698 14 C10 2.2505 -3.0572 6.8600 C.ar 1 UNK1 0.0486 15 C11 1.4812 -3.9227 7.6399 C.ar 1 UNK1 -0.0491 16 C12 2.0741 -4.6394 8.6583 C.ar 1 UNK1 -0.0610 17 C13 3.4283 -4.5021 8.9079 C.ar 1 UNK1 -0.0612 18 C14 4.1962 -3.6459 8.1392 C.ar 1 UNK1 -0.0494 19 C15 3.6169 -2.9277 7.1134 C.ar 1 UNK1 0.0669 20 C16 4.4551 -1.9958 6.2767 C.3 1 UNK1 0.4181 21 F 5.7793 -2.0284 6.7270 F 1 UNK1 -0.1659 22 F1 4.4076 -2.4004 4.9384 F 1 UNK1 -0.1659 23 F2 3.9566 -0.6934 6.3881 F 1 UNK1 -0.1659 24 H 1.6479 -2.8882 -0.2330 H 1 UNK1 0.0265 25 H1 3.1127 -2.9974 0.7724 H 1 UNK1 0.0265 26 H2 1.5097 -3.2464 1.5051 H 1 UNK1 0.0265 27 H3 2.3923 -0.9916 2.0399 H 1 UNK1 0.0727 28 H4 2.3360 -0.6080 -0.9878 H 1 UNK1 0.0265 29 H5 2.6880 0.6583 0.2126 H 1 UNK1 0.0265 30 H6 3.8007 -0.7172 0.0176 H 1 UNK1 0.0265 31 H7 -1.8625 0.0129 1.4043 H 1 UNK1 0.0654 32 H8 -3.1586 -0.2917 3.4728 H 1 UNK1 0.0619 33 H9 -2.1480 -1.4285 5.4065 H 1 UNK1 0.0636 34 H10 1.4726 -1.9678 3.1965 H 1 UNK1 0.0673 35 H11 -0.2491 -2.9525 6.1133 H 1 UNK1 0.1551 36 H12 0.4242 -4.0305 7.4463 H 1 UNK1 0.0625 37 H13 1.4800 -5.3091 9.2626 H 1 UNK1 0.0618 38 H14 3.8876 -5.0656 9.7066 H 1 UNK1 0.0618 39 H15 5.2525 -3.5427 8.3397 H 1 UNK1 0.0623 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 27 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 31 1 16 7 8 ar 17 7 32 1 18 8 9 ar 19 8 33 1 20 9 10 ar 21 9 11 1 22 10 34 1 23 11 12 am 24 11 35 1 25 12 13 2 26 12 14 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 36 1 31 16 17 ar 32 16 37 1 33 17 18 ar 34 17 38 1 35 18 19 ar 36 18 39 1 37 19 20 1 38 20 21 1 39 20 22 1 40 20 23 1 @MOLECULE FDBD02944 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0559 1.5021 0.0145 C.3 1 UNK1 -0.0390 2 C1 -0.0215 -0.0045 0.0044 C.ar 1 UNK1 -0.0383 3 C2 -0.1286 -0.6906 -1.1879 C.ar 1 UNK1 -0.0581 4 C3 -0.0972 -2.0736 -1.1988 C.ar 1 UNK1 -0.0615 5 C4 0.0417 -2.7781 -0.0159 C.ar 1 UNK1 -0.0610 6 C5 0.1493 -2.1046 1.1830 C.ar 1 UNK1 -0.0494 7 C6 0.1246 -0.7088 1.2005 C.ar 1 UNK1 0.0399 8 C7 0.2395 0.0197 2.4815 C.2 1 UNK1 0.2485 9 O 0.3299 1.2319 2.4855 O.2 1 UNK1 -0.2698 10 N 0.2440 -0.6602 3.6453 N.am 1 UNK1 -0.2815 11 C8 0.4506 0.0182 4.8506 C.ar 1 UNK1 0.0337 12 C9 1.1609 -0.5890 5.8781 C.ar 1 UNK1 -0.0405 13 C10 1.3631 0.0837 7.0672 C.ar 1 UNK1 -0.0600 14 C11 0.8592 1.3604 7.2355 C.ar 1 UNK1 -0.0616 15 C12 0.1511 1.9677 6.2146 C.ar 1 UNK1 -0.0600 16 C13 -0.0493 1.3029 5.0207 C.ar 1 UNK1 -0.0405 17 H 0.9631 1.8887 0.0280 H 1 UNK1 0.0278 18 H1 -0.5684 1.8598 -0.8786 H 1 UNK1 0.0278 19 H2 -0.5874 1.8475 0.9013 H 1 UNK1 0.0278 20 H3 -0.2376 -0.1467 -2.1146 H 1 UNK1 0.0620 21 H4 -0.1818 -2.6058 -2.1348 H 1 UNK1 0.0618 22 H5 0.0655 -3.8577 -0.0314 H 1 UNK1 0.0618 23 H6 0.2569 -2.6556 2.1056 H 1 UNK1 0.0625 24 H7 0.1040 -1.6200 3.6468 H 1 UNK1 0.1551 25 H8 1.5544 -1.5862 5.7475 H 1 UNK1 0.0636 26 H9 1.9151 -0.3880 7.8667 H 1 UNK1 0.0618 27 H10 1.0187 1.8843 8.1663 H 1 UNK1 0.0618 28 H11 -0.2418 2.9646 6.3494 H 1 UNK1 0.0618 29 H12 -0.6021 1.7778 4.2237 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 20 1 9 4 5 ar 10 4 21 1 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 24 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 14 27 1 28 15 16 ar 29 15 28 1 30 16 29 1 @MOLECULE FDBD02945 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4116 1.2167 2.3486 C.3 1 UNK1 -0.0281 2 C1 -0.2461 -0.1918 1.7745 C.3 1 UNK1 0.0946 3 C2 0.6792 -1.0064 2.6807 C.3 1 UNK1 -0.0281 4 O -1.5229 -0.8293 1.7009 O.3 1 UNK1 -0.4893 5 C3 -1.6634 -1.8253 0.7871 C.ar 1 UNK1 0.1226 6 C4 -0.5637 -2.2622 0.0614 C.ar 1 UNK1 -0.0198 7 C5 -0.7050 -3.2744 -0.8684 C.ar 1 UNK1 -0.0566 8 C6 -1.9409 -3.8549 -1.0791 C.ar 1 UNK1 -0.0402 9 C7 -3.0449 -3.4217 -0.3559 C.ar 1 UNK1 0.0371 10 C8 -2.9035 -2.4091 0.5831 C.ar 1 UNK1 0.0013 11 N -4.2961 -4.0086 -0.5696 N.am 1 UNK1 -0.2814 12 C9 -5.4141 -3.2602 -0.4889 C.2 1 UNK1 0.2485 13 O1 -5.3309 -2.0600 -0.3146 O.2 1 UNK1 -0.2698 14 C10 -6.7415 -3.8988 -0.6124 C.ar 1 UNK1 0.0399 15 C11 -6.8490 -5.2902 -0.6543 C.ar 1 UNK1 -0.0494 16 C12 -8.0906 -5.8797 -0.7697 C.ar 1 UNK1 -0.0610 17 C13 -9.2282 -5.0952 -0.8439 C.ar 1 UNK1 -0.0615 18 C14 -9.1287 -3.7160 -0.8033 C.ar 1 UNK1 -0.0581 19 C15 -7.8933 -3.1137 -0.6819 C.ar 1 UNK1 -0.0383 20 C16 -7.7868 -1.6111 -0.6375 C.3 1 UNK1 -0.0390 21 H 0.5623 1.7030 2.4048 H 1 UNK1 0.0265 22 H1 -1.0708 1.7971 1.7030 H 1 UNK1 0.0265 23 H2 -0.8443 1.1536 3.3471 H 1 UNK1 0.0265 24 H3 0.1866 -0.1286 0.7761 H 1 UNK1 0.0727 25 H4 0.7972 -2.0098 2.2717 H 1 UNK1 0.0265 26 H5 1.6531 -0.5201 2.7369 H 1 UNK1 0.0265 27 H6 0.2466 -1.0695 3.6792 H 1 UNK1 0.0265 28 H7 0.4037 -1.8101 0.2236 H 1 UNK1 0.0654 29 H8 0.1522 -3.6122 -1.4319 H 1 UNK1 0.0619 30 H9 -2.0488 -4.6457 -1.8067 H 1 UNK1 0.0636 31 H10 -3.7602 -2.0704 1.1468 H 1 UNK1 0.0673 32 H11 -4.3594 -4.9543 -0.7759 H 1 UNK1 0.1551 33 H12 -5.9619 -5.9035 -0.5969 H 1 UNK1 0.0625 34 H13 -8.1752 -6.9558 -0.8026 H 1 UNK1 0.0618 35 H14 -10.1980 -5.5618 -0.9341 H 1 UNK1 0.0618 36 H15 -10.0204 -3.1095 -0.8624 H 1 UNK1 0.0620 37 H16 -7.7163 -1.2823 0.3994 H 1 UNK1 0.0278 38 H17 -6.8966 -1.2937 -1.1806 H 1 UNK1 0.0278 39 H18 -8.6704 -1.1704 -1.0990 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 28 1 16 7 8 ar 17 7 29 1 18 8 9 ar 19 8 30 1 20 9 10 ar 21 9 11 1 22 10 31 1 23 11 12 am 24 11 32 1 25 12 13 2 26 12 14 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 33 1 31 16 17 ar 32 16 34 1 33 17 18 ar 34 17 35 1 35 18 19 ar 36 18 36 1 37 19 20 1 38 20 37 1 39 20 38 1 40 20 39 1 @MOLECULE FDBD02946 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0175 1.3775 -0.0116 C.ar 1 UNK1 -0.0616 2 C1 1.0936 1.9469 0.5829 C.ar 1 UNK1 -0.0600 3 C2 2.3015 1.2772 0.5766 C.ar 1 UNK1 -0.0405 4 C3 2.3993 0.0305 -0.0278 C.ar 1 UNK1 0.0337 5 C4 1.2814 -0.5386 -0.6240 C.ar 1 UNK1 -0.0405 6 C5 0.0766 0.1364 -0.6142 C.ar 1 UNK1 -0.0600 7 N 3.6210 -0.6502 -0.0363 N.am 1 UNK1 -0.2814 8 C6 3.6442 -1.9944 0.0580 C.2 1 UNK1 0.2518 9 O 2.6120 -2.6084 0.2480 O.2 1 UNK1 -0.2697 10 C7 4.9217 -2.7208 -0.0692 C.ar 1 UNK1 0.0783 11 C8 6.1109 -2.0189 -0.2819 C.ar 1 UNK1 -0.0461 12 C9 7.3009 -2.7034 -0.3999 C.ar 1 UNK1 -0.0608 13 C10 7.3242 -4.0857 -0.3092 C.ar 1 UNK1 -0.0583 14 C11 6.1565 -4.7917 -0.0992 C.ar 1 UNK1 -0.0194 15 C12 4.9504 -4.1186 0.0282 C.ar 1 UNK1 0.1290 16 O1 3.8023 -4.8110 0.2349 O.3 1 UNK1 -0.5060 17 H -0.9619 1.9013 -0.0013 H 1 UNK1 0.0618 18 H1 1.0169 2.9165 1.0524 H 1 UNK1 0.0618 19 H2 3.1690 1.7225 1.0408 H 1 UNK1 0.0636 20 H3 1.3543 -1.5078 -1.0948 H 1 UNK1 0.0636 21 H4 -0.7931 -0.3055 -1.0777 H 1 UNK1 0.0618 22 H5 4.4517 -0.1548 -0.1102 H 1 UNK1 0.1551 23 H6 6.0974 -0.9414 -0.3540 H 1 UNK1 0.0626 24 H7 8.2196 -2.1599 -0.5643 H 1 UNK1 0.0618 25 H8 8.2614 -4.6141 -0.4036 H 1 UNK1 0.0619 26 H9 6.1828 -5.8691 -0.0296 H 1 UNK1 0.0654 27 H10 3.5929 -4.9558 1.1678 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 am 14 7 22 1 15 8 9 2 16 8 10 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 23 1 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 1 28 16 27 1 @MOLECULE FDBD02947 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1662 1.3676 0.6785 C.ar 1 UNK1 -0.0585 2 C1 1.1762 2.0860 0.0654 C.ar 1 UNK1 -0.0419 3 C2 2.2076 1.4246 -0.5777 C.ar 1 UNK1 0.0610 4 C3 2.2306 0.0418 -0.6084 C.ar 1 UNK1 0.0804 5 C4 1.2167 -0.6816 0.0076 C.ar 1 UNK1 0.0536 6 C5 0.1834 -0.0132 0.6516 C.ar 1 UNK1 -0.0390 7 N 1.2361 -2.0799 -0.0214 N.am 1 UNK1 -0.2802 8 C6 0.0850 -2.7723 0.0880 C.2 1 UNK1 0.2506 9 O -0.9611 -2.1851 0.2850 O.2 1 UNK1 -0.2698 10 C7 0.0944 -4.2451 -0.0314 C.ar 1 UNK1 0.0721 11 C8 0.2654 -5.0479 1.1142 C.ar 1 UNK1 0.0921 12 C9 0.2725 -6.4353 0.9880 C.ar 1 UNK1 0.0754 13 C10 0.1120 -7.0181 -0.2587 C.ar 1 UNK1 0.0798 14 C11 -0.0556 -6.2293 -1.3841 C.ar 1 UNK1 0.0797 15 C12 -0.0713 -4.8478 -1.2758 C.ar 1 UNK1 0.0736 16 Cl -0.2826 -3.8683 -2.6934 Cl 1 UNK1 -0.0812 17 Cl1 -0.2543 -6.9752 -2.9390 Cl 1 UNK1 -0.0805 18 Cl2 0.1215 -8.7475 -0.4105 Cl 1 UNK1 -0.0805 19 Cl3 0.4830 -7.4337 2.3925 Cl 1 UNK1 -0.0811 20 C13 0.4366 -4.4220 2.4407 C.2 1 UNK1 0.3391 21 O1 -0.5350 -4.1825 3.1293 O.2 1 UNK1 -0.2451 22 O2 1.6705 -4.1166 2.8873 O.3 1 UNK1 -0.4771 23 Cl4 3.5240 -0.7885 -1.4156 Cl 1 UNK1 -0.0801 24 Cl5 3.4728 2.3306 -1.3471 Cl 1 UNK1 -0.0820 25 H -0.6351 1.8870 1.1831 H 1 UNK1 0.0619 26 H1 1.1599 3.1656 0.0883 H 1 UNK1 0.0633 27 H2 -0.6058 -0.5728 1.1315 H 1 UNK1 0.0637 28 H3 2.0781 -2.5513 -0.1204 H 1 UNK1 0.1552 29 H4 1.7323 -3.7081 3.7616 H 1 UNK1 0.2954 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 am 14 7 28 1 15 8 9 2 16 8 10 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 20 1 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 18 1 25 14 15 ar 26 14 17 1 27 15 16 1 28 20 21 2 29 20 22 1 30 22 29 1 @MOLECULE FDBD02948 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0067 1.3919 0.6773 C.3 1 UNK1 -0.0056 2 C1 0.0120 -0.0893 0.3994 C.ar 1 UNK1 0.1139 3 C2 -1.0906 -0.8687 0.2044 C.ar 1 UNK1 0.0775 4 C3 -0.5788 -2.2273 -0.0281 C.ar 1 UNK1 -0.0115 5 C4 0.7577 -2.1359 0.0481 C.ar 1 UNK1 0.0928 6 O 1.0980 -0.8616 0.2964 O.2 1 UNK1 -0.4673 7 C5 -2.4999 -0.4389 0.2234 C.2 1 UNK1 0.2516 8 O1 -2.7774 0.7270 0.4304 O.2 1 UNK1 -0.2697 9 N -3.4815 -1.3378 0.0112 N.am 1 UNK1 -0.2814 10 C6 -4.8207 -0.9510 0.1255 C.ar 1 UNK1 0.0337 11 C7 -5.7590 -1.8355 0.6413 C.ar 1 UNK1 -0.0405 12 C8 -7.0806 -1.4504 0.7528 C.ar 1 UNK1 -0.0600 13 C9 -7.4701 -0.1857 0.3514 C.ar 1 UNK1 -0.0616 14 C10 -6.5384 0.6972 -0.1630 C.ar 1 UNK1 -0.0600 15 C11 -5.2141 0.3205 -0.2714 C.ar 1 UNK1 -0.0405 16 H 1.0323 1.7453 0.7838 H 1 UNK1 0.0308 17 H1 -0.4739 1.9149 -0.1495 H 1 UNK1 0.0308 18 H2 -0.5423 1.5867 1.5986 H 1 UNK1 0.0308 19 H3 -1.1598 -3.1170 -0.2205 H 1 UNK1 0.0657 20 H4 1.4494 -2.9562 -0.0749 H 1 UNK1 0.1029 21 H5 -3.2591 -2.2531 -0.2207 H 1 UNK1 0.1551 22 H6 -5.4556 -2.8235 0.9546 H 1 UNK1 0.0636 23 H7 -7.8108 -2.1379 1.1535 H 1 UNK1 0.0618 24 H8 -8.5042 0.1130 0.4396 H 1 UNK1 0.0618 25 H9 -6.8458 1.6841 -0.4759 H 1 UNK1 0.0618 26 H10 -4.4868 1.0107 -0.6729 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 6 ar 6 2 3 ar 7 3 4 ar 8 3 7 1 9 4 5 ar 10 4 19 1 11 5 6 ar 12 5 20 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 21 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 22 1 21 12 13 ar 22 12 23 1 23 13 14 ar 24 13 24 1 25 14 15 ar 26 14 25 1 27 15 26 1 @MOLECULE FDBD02949 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0755 1.5327 0.1111 C.3 1 UNK1 -0.0063 2 C1 -0.0482 0.0355 -0.0587 C.ar 1 UNK1 0.1029 3 C2 -1.1133 -0.7763 0.0237 C.ar 1 UNK1 -0.0085 4 C3 -0.6041 -2.1359 -0.2087 C.ar 1 UNK1 0.0778 5 C4 0.7380 -1.9959 -0.4100 C.ar 1 UNK1 0.1143 6 C5 1.7087 -3.1141 -0.6903 C.3 1 UNK1 -0.0056 7 O 1.0445 -0.6980 -0.3221 O.2 1 UNK1 -0.4644 8 C6 -1.3810 -3.3880 -0.2212 C.2 1 UNK1 0.2516 9 O1 -0.8222 -4.4482 -0.4281 O.2 1 UNK1 -0.2697 10 N -2.7107 -3.3582 -0.0032 N.am 1 UNK1 -0.2814 11 C7 -3.4634 -4.5320 -0.1112 C.ar 1 UNK1 0.0337 12 C8 -4.7544 -4.4864 -0.6214 C.ar 1 UNK1 -0.0405 13 C9 -5.4951 -5.6473 -0.7267 C.ar 1 UNK1 -0.0600 14 C10 -4.9529 -6.8541 -0.3245 C.ar 1 UNK1 -0.0616 15 C11 -3.6680 -6.9029 0.1843 C.ar 1 UNK1 -0.0600 16 C12 -2.9196 -5.7466 0.2861 C.ar 1 UNK1 -0.0405 17 H 0.9316 1.9308 -0.0127 H 1 UNK1 0.0308 18 H1 -0.7343 1.9714 -0.6383 H 1 UNK1 0.0308 19 H2 -0.4436 1.7787 1.1071 H 1 UNK1 0.0308 20 H3 -2.1357 -0.4897 0.2207 H 1 UNK1 0.0659 21 H4 1.7799 -3.2722 -1.7664 H 1 UNK1 0.0308 22 H5 2.6901 -2.8505 -0.2961 H 1 UNK1 0.0308 23 H6 1.3582 -4.0282 -0.2111 H 1 UNK1 0.0308 24 H7 -3.1456 -2.5227 0.2286 H 1 UNK1 0.1551 25 H8 -5.1787 -3.5441 -0.9351 H 1 UNK1 0.0636 26 H9 -6.4990 -5.6124 -1.1234 H 1 UNK1 0.0618 27 H10 -5.5343 -7.7604 -0.4075 H 1 UNK1 0.0618 28 H11 -3.2476 -7.8469 0.4983 H 1 UNK1 0.0618 29 H12 -1.9161 -5.7854 0.6836 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 20 1 9 4 5 ar 10 4 8 1 11 5 6 1 12 5 7 ar 13 6 21 1 14 6 22 1 15 6 23 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 24 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 14 27 1 28 15 16 ar 29 15 28 1 30 16 29 1 @MOLECULE FDBD02950 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4160 1.2730 0.0680 C.3 1 UNK1 -0.0357 2 C1 0.1621 -0.2123 0.0481 C.ar 1 UNK1 0.0026 3 C2 0.0625 -1.0004 -1.0332 C.ar 1 UNK1 0.1058 4 C3 0.1878 -0.5418 -2.4633 C.3 1 UNK1 -0.0061 5 O -0.1659 -2.2626 -0.6380 O.2 1 UNK1 -0.4641 6 C4 -0.2226 -2.3422 0.6950 C.ar 1 UNK1 0.1145 7 C5 -0.4624 -3.5973 1.4938 C.3 1 UNK1 -0.0056 8 C6 -0.0205 -1.0949 1.2097 C.ar 1 UNK1 0.0807 9 C7 0.0011 -0.7110 2.6322 C.2 1 UNK1 0.2518 10 O1 1.0470 -0.7348 3.2526 O.2 1 UNK1 -0.2697 11 N -1.1380 -0.3336 3.2457 N.am 1 UNK1 -0.2814 12 C8 -1.1367 -0.0633 4.6180 C.ar 1 UNK1 0.0337 13 C9 -2.2395 -0.3961 5.3939 C.ar 1 UNK1 -0.0405 14 C10 -2.2350 -0.1278 6.7487 C.ar 1 UNK1 -0.0600 15 C11 -1.1341 0.4715 7.3328 C.ar 1 UNK1 -0.0616 16 C12 -0.0345 0.8040 6.5631 C.ar 1 UNK1 -0.0600 17 C13 -0.0303 0.5332 5.2088 C.ar 1 UNK1 -0.0405 18 H 1.4898 1.4577 0.1003 H 1 UNK1 0.0279 19 H1 -0.0036 1.7254 -0.8305 H 1 UNK1 0.0279 20 H2 -0.0545 1.7102 0.9487 H 1 UNK1 0.0279 21 H3 1.2304 -0.6047 -2.7749 H 1 UNK1 0.0308 22 H4 -0.4220 -1.1788 -3.1039 H 1 UNK1 0.0308 23 H5 -0.1543 0.4899 -2.5453 H 1 UNK1 0.0308 24 H6 -0.5848 -4.4418 0.8156 H 1 UNK1 0.0308 25 H7 0.3890 -3.7786 2.1499 H 1 UNK1 0.0308 26 H8 -1.3647 -3.4793 2.0938 H 1 UNK1 0.0308 27 H9 -1.9587 -0.2495 2.7356 H 1 UNK1 0.1551 28 H10 -3.0997 -0.8638 4.9383 H 1 UNK1 0.0636 29 H11 -3.0924 -0.3860 7.3525 H 1 UNK1 0.0618 30 H12 -1.1333 0.6805 8.3923 H 1 UNK1 0.0618 31 H13 0.8236 1.2723 7.0222 H 1 UNK1 0.0618 32 H14 0.8288 0.7932 4.6082 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 ar 6 2 3 ar 7 3 4 1 8 3 5 ar 9 4 21 1 10 4 22 1 11 4 23 1 12 5 6 ar 13 6 7 1 14 6 8 ar 15 7 24 1 16 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17 C8 1.6389 3.3029 4.1575 C.ar 1 UNK1 -0.0410 18 C9 2.6403 3.0345 5.0740 C.ar 1 UNK1 0.0527 19 C10 3.9550 2.9422 4.6538 C.ar 1 UNK1 0.0749 20 C11 4.2670 3.1130 3.3180 C.ar 1 UNK1 -0.0220 21 C12 5.0462 2.6500 5.6513 C.3 1 UNK1 0.4188 22 F 6.2799 2.6056 4.9931 F 1 UNK1 -0.1658 23 F1 5.0718 3.6564 6.6227 F 1 UNK1 -0.1658 24 F2 4.7999 1.4166 6.2639 F 1 UNK1 -0.1658 25 Cl1 2.2469 2.8142 6.7504 Cl 1 UNK1 -0.0830 26 H -0.9142 1.8880 -0.2122 H 1 UNK1 0.0641 27 H1 1.1615 3.1192 -0.2129 H 1 UNK1 0.0638 28 H2 1.2014 -1.6994 0.1710 H 1 UNK1 0.0655 29 H3 4.3803 1.7408 -0.4519 H 1 UNK1 0.1737 30 H4 1.2059 3.6784 2.1396 H 1 UNK1 0.0638 31 H5 0.6579 3.3718 4.4704 H 1 UNK1 0.0633 32 H6 5.2468 3.0361 3.0032 H 1 UNK1 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 4 10 1 8 5 6 ar 9 6 7 1 10 7 8 2 11 7 9 2 12 11 12 1 13 12 13 2 14 12 14 2 15 12 15 1 16 15 20 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 25 1 22 19 20 ar 23 19 21 1 24 21 22 1 25 21 23 1 26 21 24 1 27 1 26 1 28 2 27 1 29 5 28 1 30 11 29 1 31 16 30 1 32 17 31 1 33 20 32 1 @MOLECULE FDBD02952 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3792 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1684 2.0930 0.0021 C.ar 1 UNK1 -0.0610 3 C2 2.3774 1.4282 -0.0135 C.ar 1 UNK1 -0.0494 4 C3 2.4031 0.0334 -0.0212 C.ar 1 UNK1 0.0393 5 C4 1.2046 -0.6805 -0.0131 C.ar 1 UNK1 -0.0494 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0610 7 C6 3.6961 -0.6857 -0.0384 C.2 1 UNK1 0.2557 8 N 3.7168 -1.9841 -0.0456 N.2 1 UNK1 -0.0480 9 O 4.9542 -2.6723 -0.0621 O.2 1 UNK1 -0.4064 10 O1 4.8585 0.0105 -0.0467 O.2 1 UNK1 -0.4901 11 H -0.9186 1.8808 0.0209 H 1 UNK1 0.0618 12 H1 1.1481 3.1248 0.0082 H 1 UNK1 0.0618 13 H2 3.2608 1.9617 -0.0195 H 1 UNK1 0.0625 14 H3 1.2174 -1.7124 -0.0184 H 1 UNK1 0.0625 15 H4 -0.8851 -0.5312 0.0076 H 1 UNK1 0.0618 16 H5 4.9692 -3.6092 -0.0673 H 1 UNK1 0.3279 17 H6 4.8435 0.9474 -0.0415 H 1 UNK1 0.2938 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 2 9 7 10 1 10 8 9 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBD02953 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3791 0.0096 C.ar 1 UNK1 -0.0590 2 C1 1.1675 2.0940 0.0022 C.ar 1 UNK1 -0.0426 3 C2 2.3786 1.4306 -0.0134 C.ar 1 UNK1 0.0545 4 C3 2.4058 0.0335 -0.0211 C.ar 1 UNK1 0.0732 5 C4 1.2052 -0.6817 -0.0130 C.ar 1 UNK1 0.0545 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0426 7 Cl 1.2263 -2.4176 -0.0230 Cl 1 UNK1 -0.0827 8 C6 3.6968 -0.6837 -0.0382 C.2 1 UNK1 0.2472 9 O 4.2390 -0.9844 1.0075 O.2 1 UNK1 -0.2701 10 N 4.2738 -1.0047 -1.2131 N.am 1 UNK1 -0.3056 11 C7 5.5544 -1.7160 -1.2301 C.3 1 UNK1 0.0557 12 C8 5.9789 -1.9524 -2.6566 C.ar 1 UNK1 0.0765 13 C9 5.5828 -3.1083 -3.3055 C.ar 1 UNK1 0.0643 14 C10 5.9790 -3.3153 -4.6189 C.ar 1 UNK1 -0.0285 15 C11 6.7613 -2.3486 -5.2321 C.ar 1 UNK1 0.0742 16 C12 7.1178 -1.2192 -4.5200 C.ar 1 UNK1 0.0397 17 N1 6.7190 -1.0527 -3.2740 N.ar 1 UNK1 -0.2563 18 C13 7.2174 -2.5275 -6.6572 C.3 1 UNK1 0.4189 19 F 6.2699 -1.9716 -7.5234 F 1 UNK1 -0.1658 20 F1 8.4473 -1.8854 -6.8373 F 1 UNK1 -0.1658 21 F2 7.3586 -3.8916 -6.9338 F 1 UNK1 -0.1658 22 Cl1 4.6033 -4.2847 -2.4868 Cl 1 UNK1 -0.0816 23 Cl2 3.8634 2.3300 -0.0239 Cl 1 UNK1 -0.0827 24 H -0.9607 1.9035 0.0260 H 1 UNK1 0.0618 25 H1 1.1449 3.1738 0.0081 H 1 UNK1 0.0632 26 H2 -0.9266 -0.5554 0.0083 H 1 UNK1 0.0632 27 H3 3.8412 -0.7647 -2.0475 H 1 UNK1 0.1494 28 H4 6.3095 -1.1172 -0.7208 H 1 UNK1 0.0527 29 H5 5.4451 -2.6732 -0.7202 H 1 UNK1 0.0527 30 H6 5.6855 -4.2082 -5.1508 H 1 UNK1 0.0639 31 H7 7.7273 -0.4620 -4.9908 H 1 UNK1 0.0835 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 8 9 2 14 8 10 am 15 10 11 1 16 10 27 1 17 11 12 1 18 11 28 1 19 11 29 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 22 1 24 14 15 ar 25 14 30 1 26 15 16 ar 27 15 18 1 28 16 17 ar 29 16 31 1 30 18 19 1 31 18 20 1 32 18 21 1 @MOLECULE FDBD02954 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0166 1.3751 0.0096 C.ar 1 UNK1 -0.0610 2 C1 1.1704 2.0863 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3828 1.4202 -0.0131 C.ar 1 UNK1 -0.0494 4 C3 2.4156 0.0409 -0.0213 C.ar 1 UNK1 0.0669 5 C4 1.2221 -0.6824 -0.0138 C.ar 1 UNK1 0.0483 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0491 7 C6 1.2496 -2.1606 -0.0230 C.2 1 UNK1 0.2446 8 O 2.3134 -2.7485 -0.0371 O.2 1 UNK1 -0.2702 9 N 0.0952 -2.8561 -0.0157 N.am 1 UNK1 -0.3110 10 C7 0.1225 -4.3208 -0.0248 C.3 1 UNK1 0.0173 11 C8 -1.3101 -4.8577 -0.0138 C.3 1 UNK1 0.0066 12 C9 -1.2820 -6.3644 -0.0232 C.ar 1 UNK1 0.0610 13 C10 -1.2755 -7.0409 -1.2300 C.ar 1 UNK1 0.0628 14 C11 -1.2491 -8.4280 -1.2267 C.ar 1 UNK1 -0.0285 15 C12 -1.2302 -9.0845 -0.0057 C.ar 1 UNK1 0.0742 16 C13 -1.2383 -8.3411 1.1592 C.ar 1 UNK1 0.0396 17 N1 -1.2585 -7.0230 1.1188 N.ar 1 UNK1 -0.2578 18 C14 -1.2018 -10.5902 0.0506 C.3 1 UNK1 0.4189 19 F 0.1257 -11.0315 0.0608 F 1 UNK1 -0.1658 20 F1 -1.8470 -11.0257 1.2130 F 1 UNK1 -0.1658 21 F2 -1.8578 -11.1112 -1.0699 F 1 UNK1 -0.1658 22 Cl -1.3006 -6.1654 -2.7289 Cl 1 UNK1 -0.0817 23 C15 3.7372 -0.6831 -0.0388 C.3 1 UNK1 0.4181 24 F3 4.7798 0.2497 -0.0441 F 1 UNK1 -0.1659 25 F4 3.8409 -1.4920 1.0979 F 1 UNK1 -0.1659 26 F5 3.8177 -1.4790 -1.1865 F 1 UNK1 -0.1659 27 H -0.9597 1.9011 0.0260 H 1 UNK1 0.0618 28 H1 1.1503 3.1661 0.0077 H 1 UNK1 0.0618 29 H2 3.3057 1.9812 -0.0189 H 1 UNK1 0.0623 30 H3 -0.9251 -0.5579 0.0083 H 1 UNK1 0.0625 31 H4 -0.7537 -2.3869 -0.0044 H 1 UNK1 0.1490 32 H5 0.6342 -4.6691 -0.9220 H 1 UNK1 0.0466 33 H6 0.6519 -4.6799 0.8578 H 1 UNK1 0.0466 34 H7 -1.8218 -4.5094 0.8834 H 1 UNK1 0.0344 35 H8 -1.8395 -4.4987 -0.8964 H 1 UNK1 0.0344 36 H9 -1.2438 -8.9831 -2.1531 H 1 UNK1 0.0639 37 H10 -1.2240 -8.8454 2.1141 H 1 UNK1 0.0835 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 31 1 17 10 11 1 18 10 32 1 19 10 33 1 20 11 12 1 21 11 34 1 22 11 35 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 22 1 27 14 15 ar 28 14 36 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 37 1 33 18 19 1 34 18 20 1 35 18 21 1 36 23 24 1 37 23 25 1 38 23 26 1 @MOLECULE FDBD02955 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0352 1.5115 0.0159 C.3 1 UNK1 -0.0362 2 C1 -0.0010 0.0049 0.0068 C.ar 1 UNK1 -0.0060 3 C2 0.0160 -0.6626 -1.1793 C.ar 1 UNK1 -0.0291 4 C3 0.0491 -2.1255 -1.1849 C.ar 1 UNK1 0.0754 5 C4 0.0628 -2.8195 0.0509 C.ar 1 UNK1 -0.0199 6 C5 0.0447 -2.1008 1.2354 C.ar 1 UNK1 0.0807 7 C6 0.0186 -0.6937 1.2140 C.ar 1 UNK1 0.1352 8 O 0.0016 -0.0091 2.3811 O.3 1 UNK1 -0.4941 9 C7 1.2665 0.3428 2.9453 C.3 1 UNK1 0.0788 10 C8 0.0588 -2.8151 2.5277 C.2 1 UNK1 0.2497 11 O1 -0.7985 -2.5855 3.3586 O.2 1 UNK1 -0.2699 12 N 1.0220 -3.7217 2.7861 N.am 1 UNK1 -0.3035 13 C9 1.0952 -4.3573 4.1040 C.3 1 UNK1 0.0032 14 C10 1.9958 -4.0716 1.7490 C.3 1 UNK1 0.0032 15 N1 0.0656 -2.7926 -2.3300 N.2 1 UNK1 -0.1973 16 C11 0.0529 -2.1720 -3.4150 C.1 1 UNK1 0.0414 17 S 0.0371 -1.4008 -4.7635 S.2 1 UNK1 0.0207 18 H -0.0447 1.8619 1.0268 H 1 UNK1 0.0279 19 H1 -0.9160 1.8513 -0.4877 H 1 UNK1 0.0279 20 H2 0.8308 1.8910 -0.4850 H 1 UNK1 0.0279 21 H3 0.0056 -0.1401 -2.0692 H 1 UNK1 0.0643 22 H4 0.0861 -3.8511 0.0683 H 1 UNK1 0.0648 23 H5 1.1130 0.8769 3.8597 H 1 UNK1 0.0660 24 H6 1.8044 0.9609 2.2572 H 1 UNK1 0.0660 25 H7 1.8292 -0.5459 3.1414 H 1 UNK1 0.0660 26 H8 0.3096 -3.9811 4.7255 H 1 UNK1 0.0428 27 H9 2.0413 -4.1386 4.5534 H 1 UNK1 0.0428 28 H10 0.9881 -5.4164 3.9956 H 1 UNK1 0.0428 29 H11 1.7875 -3.5123 0.8609 H 1 UNK1 0.0428 30 H12 1.9290 -5.1179 1.5354 H 1 UNK1 0.0428 31 H13 2.9821 -3.8401 2.0932 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 15 1 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 1 11 8 9 1 12 10 11 2 13 10 12 am 14 12 13 1 15 12 14 1 16 15 16 2 17 16 17 2 18 1 18 1 19 1 19 1 20 1 20 1 21 3 21 1 22 5 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD02956 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0538 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0296 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 0.0501 5 O 1.4078 -2.4882 -2.4409 O.3 1 UNK1 -0.3545 6 C4 1.4826 -3.9113 -2.5470 C.3 1 UNK1 0.1718 7 C5 1.9860 -4.2931 -3.9405 C.3 1 UNK1 0.2326 8 Cl 3.6227 -3.5839 -4.2034 Cl 1 UNK1 -0.0788 9 Cl1 2.0803 -6.0886 -4.0743 Cl 1 UNK1 -0.0788 10 Cl2 0.8480 -3.6565 -5.1858 Cl 1 UNK1 -0.0788 11 N 2.4072 -4.4285 -1.5351 N.am 1 UNK1 -0.2826 12 C6 1.9280 -4.9563 -0.3914 C.2 1 UNK1 0.2495 13 O1 0.7283 -5.0033 -0.1994 O.2 1 UNK1 -0.2700 14 C7 2.8591 -5.4772 0.6276 C.ar 1 UNK1 0.0781 15 C8 4.2385 -5.4199 0.4137 C.ar 1 UNK1 -0.0461 16 C9 5.1029 -5.9076 1.3695 C.ar 1 UNK1 -0.0608 17 C10 4.6105 -6.4552 2.5431 C.ar 1 UNK1 -0.0583 18 C11 3.2497 -6.5180 2.7673 C.ar 1 UNK1 -0.0194 19 C12 2.3652 -6.0269 1.8183 C.ar 1 UNK1 0.1289 20 O2 1.0279 -6.0880 2.0373 O.3 1 UNK1 -0.5060 21 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 22 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 23 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 24 H3 0.5293 -0.3651 0.8851 H 1 UNK1 0.0263 25 H4 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0263 26 H5 0.1910 -0.1364 -2.1398 H 1 UNK1 0.0287 27 H6 1.7408 -0.1202 -1.2645 H 1 UNK1 0.0287 28 H7 1.2661 -2.3884 -0.3821 H 1 UNK1 0.0560 29 H8 -0.2836 -2.4046 -1.2575 H 1 UNK1 0.0560 30 H9 0.4932 -4.3400 -2.3880 H 1 UNK1 0.0851 31 H10 3.3643 -4.3910 -1.6883 H 1 UNK1 0.1516 32 H11 4.6268 -4.9943 -0.4998 H 1 UNK1 0.0626 33 H12 6.1690 -5.8632 1.2029 H 1 UNK1 0.0618 34 H13 5.2952 -6.8354 3.2867 H 1 UNK1 0.0619 35 H14 2.8735 -6.9463 3.6846 H 1 UNK1 0.0654 36 H15 0.6670 -5.3114 2.4866 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 6 7 1 16 6 11 1 17 6 30 1 18 7 8 1 19 7 9 1 20 7 10 1 21 11 12 am 22 11 31 1 23 12 13 2 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 32 1 29 16 17 ar 30 16 33 1 31 17 18 ar 32 17 34 1 33 18 19 ar 34 18 35 1 35 19 20 1 36 20 36 1 @MOLECULE FDBD02957 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0415 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0482 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.3464 4 C2 -1.4321 -1.9246 0.0054 C.3 1 UNK1 0.2137 5 C3 -2.8256 -2.3262 0.2576 C.1 1 UNK1 0.1148 6 N -3.9010 -2.6360 0.4521 N.1 1 UNK1 -0.1921 7 N1 -1.0050 -2.4358 -1.2994 N.am 1 UNK1 -0.2744 8 C4 0.2380 -2.9332 -1.4544 C.2 1 UNK1 0.2467 9 O1 1.0048 -2.9576 -0.5114 O.2 1 UNK1 -0.2701 10 C5 0.6687 -3.4489 -2.7706 C.ar 1 UNK1 0.0369 11 C6 -0.2077 -3.4168 -3.8569 C.ar 1 UNK1 -0.0483 12 C7 0.2000 -3.8990 -5.0827 C.ar 1 UNK1 -0.0427 13 C8 1.4762 -4.4148 -5.2375 C.ar 1 UNK1 0.0410 14 C9 2.3502 -4.4493 -4.1635 C.ar 1 UNK1 -0.0427 15 C10 1.9558 -3.9647 -2.9342 C.ar 1 UNK1 -0.0483 16 Cl 1.9820 -5.0211 -6.7835 Cl 1 UNK1 -0.0835 17 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 18 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 19 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 20 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0558 21 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0558 22 H5 -0.8010 -2.3270 0.7701 H 1 UNK1 0.0976 23 H6 -1.6260 -2.4160 -2.0631 H 1 UNK1 0.1524 24 H7 -1.1588 -3.0329 -3.7427 H 1 UNK1 0.0625 25 H8 -0.4470 -3.8756 -5.8864 H 1 UNK1 0.0632 26 H9 3.2985 -4.8385 -4.2835 H 1 UNK1 0.0632 27 H10 2.6106 -3.9832 -2.1368 H 1 UNK1 0.0625 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 7 1 6 5 6 3 7 7 8 am 8 8 9 2 9 8 10 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 16 1 16 14 15 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 4 22 1 23 7 23 1 24 11 24 1 25 12 25 1 26 14 26 1 27 15 27 1 @MOLECULE FDBD02958 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0629 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0277 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 0.0910 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 -0.0367 5 C4 2.1559 0.0107 1.2308 C.2 1 UNK1 0.1706 6 O 2.6808 0.3108 0.1856 O.2 1 UNK1 -0.2939 7 C5 2.9146 0.1578 2.5246 C.3 1 UNK1 0.0830 8 Cl 4.5645 0.8001 2.1841 Cl 1 UNK1 -0.1173 9 N 0.0564 -0.0384 2.4469 N.am 1 UNK1 -0.2992 10 C6 -1.2274 -0.3827 2.6706 C.2 1 UNK1 0.2449 11 O1 -1.8162 -1.0852 1.8723 O.2 1 UNK1 -0.2702 12 C7 -1.9194 0.0941 3.8870 C.ar 1 UNK1 0.0395 13 C8 -1.2477 0.9055 4.8026 C.ar 1 UNK1 -0.0309 14 C9 -1.8994 1.3477 5.9369 C.ar 1 UNK1 0.0460 15 C10 -3.2163 0.9876 6.1668 C.ar 1 UNK1 -0.0138 16 C11 -3.9216 1.4736 7.4067 C.3 1 UNK1 -0.0369 17 C12 -3.8880 0.1833 5.2620 C.ar 1 UNK1 0.0460 18 C13 -3.2486 -0.2607 4.1214 C.ar 1 UNK1 -0.0309 19 Cl1 -5.5392 -0.2629 5.5589 Cl 1 UNK1 -0.0832 20 Cl2 -1.0654 2.3565 7.0772 Cl 1 UNK1 -0.0832 21 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0231 22 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0231 23 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0231 24 H3 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0287 25 H4 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0287 26 H5 1.2730 -2.3923 0.3363 H 1 UNK1 0.0254 27 H6 1.2900 -2.4018 2.1162 H 1 UNK1 0.0254 28 H7 -0.2598 -2.4180 1.2409 H 1 UNK1 0.0254 29 H8 2.3841 0.8483 3.1804 H 1 UNK1 0.0508 30 H9 2.9963 -0.8145 3.0105 H 1 UNK1 0.0508 31 H10 0.5262 0.5221 3.0839 H 1 UNK1 0.1500 32 H11 -0.2203 1.1867 4.6245 H 1 UNK1 0.0640 33 H12 -4.4087 2.4261 7.1979 H 1 UNK1 0.0278 34 H13 -4.6702 0.7414 7.7094 H 1 UNK1 0.0278 35 H14 -3.1962 1.6048 8.2096 H 1 UNK1 0.0278 36 H15 -3.7736 -0.8881 3.4163 H 1 UNK1 0.0640 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 5 1 10 3 9 1 11 4 26 1 12 4 27 1 13 4 28 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 29 1 18 7 30 1 19 9 10 am 20 9 31 1 21 10 11 2 22 10 12 1 23 12 18 ar 24 12 13 ar 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 20 1 29 15 16 1 30 15 17 ar 31 16 33 1 32 16 34 1 33 16 35 1 34 17 18 ar 35 17 19 1 36 18 36 1 @MOLECULE FDBD02959 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0063 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.1029 3 C2 -1.0805 -0.7968 0.0027 C.ar 1 UNK1 -0.0085 4 C3 -0.5714 -2.1760 -0.0080 C.ar 1 UNK1 0.0775 5 C4 0.7883 -2.0655 -0.0142 C.ar 1 UNK1 0.1142 6 C5 1.7659 -3.2123 -0.0259 C.3 1 UNK1 -0.0056 7 O 1.1060 -0.7673 -0.0131 O.2 1 UNK1 -0.4644 8 C6 -1.3643 -3.4183 -0.0115 C.2 1 UNK1 0.2476 9 O1 -0.8036 -4.4975 -0.0203 O.2 1 UNK1 -0.2701 10 N -2.7107 -3.3585 -0.0049 N.am 1 UNK1 -0.3084 11 C7 -3.4988 -4.5934 -0.0083 C.3 1 UNK1 0.0234 12 C8 -3.6606 -5.0991 1.4266 C.3 1 UNK1 -0.0345 13 C9 -4.4837 -6.3889 1.4230 C.3 1 UNK1 -0.0514 14 C10 -5.8629 -6.1120 0.8214 C.3 1 UNK1 -0.0529 15 C11 -5.7012 -5.6062 -0.6135 C.3 1 UNK1 -0.0514 16 C12 -4.8781 -4.3165 -0.6100 C.3 1 UNK1 -0.0345 17 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0308 18 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0308 19 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0308 20 H3 -2.1146 -0.4854 0.0100 H 1 UNK1 0.0659 21 H4 1.9965 -3.4827 -1.0563 H 1 UNK1 0.0308 22 H5 2.6815 -2.9145 0.4852 H 1 UNK1 0.0308 23 H6 1.3269 -4.0692 0.4851 H 1 UNK1 0.0308 24 H7 -3.1579 -2.4977 0.0021 H 1 UNK1 0.1493 25 H8 -2.9875 -5.3492 -0.6045 H 1 UNK1 0.0498 26 H9 -2.6780 -5.2964 1.8552 H 1 UNK1 0.0283 27 H10 -4.1720 -4.3434 2.0228 H 1 UNK1 0.0283 28 H11 -3.9723 -7.1446 0.8269 H 1 UNK1 0.0266 29 H12 -4.5989 -6.7492 2.4453 H 1 UNK1 0.0266 30 H13 -6.4493 -7.0308 0.8188 H 1 UNK1 0.0265 31 H14 -6.3743 -5.3562 1.4175 H 1 UNK1 0.0265 32 H15 -5.1898 -6.3620 -1.2097 H 1 UNK1 0.0266 33 H16 -6.6838 -5.4089 -1.0422 H 1 UNK1 0.0266 34 H17 -5.3894 -3.5607 -0.0138 H 1 UNK1 0.0283 35 H18 -4.7628 -3.9562 -1.6322 H 1 UNK1 0.0283 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 20 1 9 4 5 ar 10 4 8 1 11 5 6 1 12 5 7 ar 13 6 21 1 14 6 22 1 15 6 23 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 24 1 20 11 16 1 21 11 12 1 22 11 25 1 23 12 13 1 24 12 26 1 25 12 27 1 26 13 14 1 27 13 28 1 28 13 29 1 29 14 15 1 30 14 30 1 31 14 31 1 32 15 16 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBD02960 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0063 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.1029 3 C2 -1.0805 -0.7968 0.0027 C.ar 1 UNK1 -0.0085 4 C3 -0.5714 -2.1760 -0.0080 C.ar 1 UNK1 0.0797 5 C4 0.7883 -2.0655 -0.0142 C.ar 1 UNK1 0.1143 6 C5 1.7659 -3.2123 -0.0259 C.3 1 UNK1 -0.0056 7 O 1.1060 -0.7673 -0.0131 O.2 1 UNK1 -0.4644 8 C6 -1.3643 -3.4183 -0.0115 C.2 1 UNK1 0.2728 9 O1 -0.8036 -4.4975 -0.0203 O.2 1 UNK1 -0.2677 10 N -2.7107 -3.3585 -0.0049 N.am 1 UNK1 -0.1740 11 C7 -3.4988 -4.5934 -0.0083 C.3 1 UNK1 0.0534 12 C8 -3.1710 -5.4042 -1.2637 C.3 1 UNK1 -0.0319 13 C9 -3.9942 -6.6939 -1.2673 C.3 1 UNK1 -0.0513 14 C10 -3.6548 -7.5189 -0.0243 C.3 1 UNK1 -0.0529 15 C11 -3.9826 -6.7082 1.2311 C.3 1 UNK1 -0.0513 16 C12 -3.1595 -5.4184 1.2347 C.3 1 UNK1 -0.0319 17 O2 -3.3635 -2.1020 0.0053 O.3 1 UNK1 -0.2799 18 C13 -3.6375 -1.5787 -1.2959 C.3 1 UNK1 0.0624 19 H 0.9855 1.8732 0.0077 H 1 UNK1 0.0308 20 H1 -0.5236 1.8478 0.8882 H 1 UNK1 0.0308 21 H2 -0.5317 1.8573 -0.8591 H 1 UNK1 0.0308 22 H3 -2.0686 -0.4992 0.0094 H 1 UNK1 0.0659 23 H4 1.2296 -4.1382 -0.0240 H 1 UNK1 0.0308 24 H5 2.3886 -3.1591 0.8426 H 1 UNK1 0.0308 25 H6 2.3737 -3.1539 -0.9046 H 1 UNK1 0.0308 26 H7 -4.5410 -4.3513 -0.0021 H 1 UNK1 0.0525 27 H8 -2.1288 -5.6463 -1.2699 H 1 UNK1 0.0284 28 H9 -3.4083 -4.8272 -2.1330 H 1 UNK1 0.0284 29 H10 -3.7650 -7.2609 -2.1453 H 1 UNK1 0.0266 30 H11 -5.0364 -6.4519 -1.2611 H 1 UNK1 0.0266 31 H12 -2.6125 -7.7609 -0.0305 H 1 UNK1 0.0265 32 H13 -4.2305 -8.4209 -0.0268 H 1 UNK1 0.0265 33 H14 -3.7452 -7.2852 2.1004 H 1 UNK1 0.0266 34 H15 -5.0249 -6.4662 1.2373 H 1 UNK1 0.0266 35 H16 -3.3888 -4.8514 2.1126 H 1 UNK1 0.0284 36 H17 -2.1172 -5.6604 1.2286 H 1 UNK1 0.0284 37 H18 -4.1289 -0.6327 -1.2037 H 1 UNK1 0.0547 38 H19 -4.2697 -2.2586 -1.8279 H 1 UNK1 0.0547 39 H20 -2.7191 -1.4530 -1.8304 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 1 8 5 7 ar 9 8 9 2 10 8 10 am 11 10 11 1 12 10 17 1 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 17 18 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 @MOLECULE FDBD02961 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8008 -2.4472 -1.2752 C.3 1 UNK1 0.0099 2 N -1.1281 -1.2839 -1.8588 N.3 1 UNK1 -0.1690 3 C1 -1.5319 -0.7893 -3.1773 C.3 1 UNK1 0.0099 4 S 0.0888 -0.5281 -1.0280 S.O2 1 UNK1 0.1230 5 O 0.0522 0.8380 -1.4174 O.2 1 UNK1 -0.1370 6 O1 -0.0226 -0.9545 0.3229 O.2 1 UNK1 -0.1370 7 N1 1.5208 -1.1374 -1.5941 N.pl3 1 UNK1 -0.1299 8 C2 2.0089 -2.3487 -1.0987 C.ar 1 UNK1 0.0649 9 C3 1.1858 -3.1739 -0.3429 C.ar 1 UNK1 -0.0380 10 C4 1.6713 -4.3712 0.1451 C.ar 1 UNK1 -0.0599 11 C5 2.9755 -4.7487 -0.1176 C.ar 1 UNK1 -0.0616 12 C6 3.7976 -3.9296 -0.8697 C.ar 1 UNK1 -0.0599 13 C7 3.3166 -2.7337 -1.3655 C.ar 1 UNK1 -0.0380 14 S1 2.3742 -0.3106 -2.7475 S.3 1 UNK1 0.0390 15 C8 3.3100 0.9000 -1.7732 C.3 1 UNK1 0.3235 16 Cl 4.2483 0.0448 -0.4929 Cl 1 UNK1 -0.0524 17 Cl1 4.4437 1.7936 -2.8535 Cl 1 UNK1 -0.0524 18 F 2.4241 1.8038 -1.1770 F 1 UNK1 -0.1927 19 H -2.5531 -2.7996 -1.9495 H 1 UNK1 0.0408 20 H1 -2.2555 -2.1681 -0.3477 H 1 UNK1 0.0408 21 H2 -1.0850 -3.2235 -1.1021 H 1 UNK1 0.0408 22 H3 -2.3257 -1.3972 -3.5585 H 1 UNK1 0.0408 23 H4 -0.6972 -0.8324 -3.8454 H 1 UNK1 0.0408 24 H5 -1.8677 0.2230 -3.0910 H 1 UNK1 0.0408 25 H6 0.2125 -2.8926 -0.1463 H 1 UNK1 0.0637 26 H7 1.0602 -4.9848 0.7064 H 1 UNK1 0.0618 27 H8 3.3361 -5.6437 0.2484 H 1 UNK1 0.0618 28 H9 4.7716 -4.2123 -1.0607 H 1 UNK1 0.0618 29 H10 3.9281 -2.1268 -1.9336 H 1 UNK1 0.0637 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 2 6 4 7 1 7 7 8 1 8 7 14 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 14 15 1 16 15 16 1 17 15 17 1 18 15 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 3 22 1 23 3 23 1 24 3 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 @MOLECULE FDBD02962 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2005 1.4973 0.0265 C.3 1 UNK1 -0.0397 2 C1 -0.1317 -0.0081 0.0138 C.ar 1 UNK1 -0.0503 3 C2 -1.0116 -0.7323 -0.7696 C.ar 1 UNK1 -0.0570 4 C3 -0.9513 -2.1120 -0.7835 C.ar 1 UNK1 -0.0378 5 C4 -0.0054 -2.7721 -0.0095 C.ar 1 UNK1 0.0650 6 C5 0.8769 -2.0416 0.7763 C.ar 1 UNK1 -0.0378 7 C6 0.8148 -0.6619 0.7813 C.ar 1 UNK1 -0.0570 8 N 0.0581 -4.1674 -0.0209 N.pl3 1 UNK1 -0.1299 9 S -0.0097 -4.9876 -1.4579 S.3 1 UNK1 0.0390 10 C7 1.7345 -5.1085 -1.9414 C.3 1 UNK1 0.3235 11 Cl 2.6488 -6.0067 -0.6733 Cl 1 UNK1 -0.0524 12 Cl1 1.8636 -5.9865 -3.5109 Cl 1 UNK1 -0.0524 13 F 2.2700 -3.8236 -2.0805 F 1 UNK1 -0.1927 14 S1 0.2011 -5.0014 1.4026 S.O2 1 UNK1 0.1230 15 O 0.6226 -6.3140 1.0580 O.2 1 UNK1 -0.1370 16 O1 0.9257 -4.1602 2.2895 O.2 1 UNK1 -0.1370 17 N1 -1.3207 -5.1508 2.0383 N.3 1 UNK1 -0.1690 18 C8 -2.1477 -6.3101 1.6944 C.3 1 UNK1 0.0099 19 C9 -1.8400 -4.1235 2.9446 C.3 1 UNK1 0.0099 20 H 0.5503 1.8831 0.6840 H 1 UNK1 0.0278 21 H1 -1.1663 1.8073 0.3671 H 1 UNK1 0.0278 22 H2 -0.0344 1.8703 -0.9625 H 1 UNK1 0.0278 23 H3 -1.7140 -0.2412 -1.3445 H 1 UNK1 0.0621 24 H4 -1.6082 -2.6519 -1.3683 H 1 UNK1 0.0637 25 H5 1.5780 -2.5293 1.3557 H 1 UNK1 0.0637 26 H6 1.4754 -0.1183 1.3584 H 1 UNK1 0.0621 27 H7 -1.6073 -6.9482 1.0268 H 1 UNK1 0.0408 28 H8 -3.0477 -5.9782 1.2203 H 1 UNK1 0.0408 29 H9 -2.3921 -6.8506 2.5849 H 1 UNK1 0.0408 30 H10 -1.1024 -3.3600 3.0784 H 1 UNK1 0.0408 31 H11 -2.0707 -4.5663 3.8910 H 1 UNK1 0.0408 32 H12 -2.7262 -3.6939 2.5264 H 1 UNK1 0.0408 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 10 8 14 1 11 9 10 1 12 10 11 1 13 10 12 1 14 10 13 1 15 14 15 2 16 14 16 2 17 14 17 1 18 17 18 1 19 17 19 1 20 1 20 1 21 1 21 1 22 1 22 1 23 3 23 1 24 4 24 1 25 6 25 1 26 7 26 1 27 18 27 1 28 18 28 1 29 18 29 1 30 19 30 1 31 19 31 1 32 19 32 1 @MOLECULE FDBD02963 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 0.0239 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.2241 3 C2 0.0079 -0.7690 -1.1012 C.2 1 UNK1 0.0995 4 C3 0.0296 -2.1648 -0.6547 C.ar 1 UNK1 0.0683 5 C4 0.0440 -3.3943 -1.3165 C.ar 1 UNK1 -0.0443 6 C5 0.0636 -4.5537 -0.5945 C.ar 1 UNK1 -0.0254 7 C6 0.0689 -4.5196 0.7955 C.ar 1 UNK1 0.1297 8 C7 0.0549 -3.3156 1.4685 C.ar 1 UNK1 0.0475 9 C8 0.0354 -2.1236 0.7512 C.ar 1 UNK1 0.2467 10 N 0.0235 -0.7969 1.1193 N.pl3 1 UNK1 0.0297 11 S 0.0313 -0.2422 2.6796 S.O2 1 UNK1 0.3741 12 O -0.5285 1.0634 2.6442 O.2 1 UNK1 -0.0709 13 O1 -0.4938 -1.2916 3.4811 O.2 1 UNK1 -0.0709 14 C9 1.7166 -0.0482 3.1557 C.2 1 UNK1 0.6535 15 N1 2.4739 -0.9864 3.7228 N.2 1 UNK1 0.0576 16 C10 3.6731 -0.5136 3.9464 C.2 1 UNK1 0.3675 17 N2 3.7058 0.7602 3.5182 N.pl3 1 UNK1 0.1745 18 N3 2.4283 1.0377 3.0048 N.2 1 UNK1 0.2766 19 S1 4.9976 1.7947 3.5781 S.O2 1 UNK1 0.2662 20 O2 4.8309 2.5771 4.7526 O.2 1 UNK1 -0.0961 21 O3 6.1537 1.0079 3.3260 O.2 1 UNK1 -0.0961 22 N4 4.8519 2.8355 2.2984 N.3 1 UNK1 -0.1310 23 C11 4.1161 4.0923 2.4564 C.3 1 UNK1 0.0138 24 C12 5.4590 2.4993 1.0081 C.3 1 UNK1 0.0138 25 F 0.0874 -5.6762 1.4933 F 1 UNK1 -0.2053 26 Br -0.0094 -0.1609 -2.8917 Br 1 UNK1 -0.0430 27 H -0.0189 1.8539 1.0210 H 1 UNK1 0.0337 28 H1 -0.8990 1.8503 -0.4885 H 1 UNK1 0.0337 29 H2 0.8482 1.8741 -0.4958 H 1 UNK1 0.0337 30 H3 0.0398 -3.4269 -2.3480 H 1 UNK1 0.0627 31 H4 0.0746 -5.4619 -1.0845 H 1 UNK1 0.0646 32 H5 0.0589 -3.2990 2.5004 H 1 UNK1 0.0713 33 H6 4.4571 -1.0287 4.3765 H 1 UNK1 0.1704 34 H7 3.7468 4.1659 3.4580 H 1 UNK1 0.0410 35 H8 3.2947 4.1133 1.7710 H 1 UNK1 0.0410 36 H9 4.7693 4.9157 2.2557 H 1 UNK1 0.0410 37 H10 5.9505 1.5517 1.0813 H 1 UNK1 0.0410 38 H11 6.1722 3.2515 0.7427 H 1 UNK1 0.0410 39 H12 4.6976 2.4492 0.2580 H 1 UNK1 0.0410 @BOND 1 1 2 1 2 2 10 1 3 2 3 2 4 3 4 1 5 3 26 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 25 1 12 8 9 ar 13 9 10 1 14 10 11 1 15 11 12 2 16 11 13 2 17 11 14 1 18 14 18 2 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 1 23 17 19 1 24 19 20 2 25 19 21 2 26 19 22 1 27 22 23 1 28 22 24 1 29 1 27 1 30 1 28 1 31 1 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 16 33 1 36 23 34 1 37 23 35 1 38 23 36 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE FDBD02964 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1420 1.4973 0.1642 C.3 1 UNK1 -0.0397 2 C1 -0.0948 -0.0084 0.1223 C.ar 1 UNK1 -0.0504 3 C2 -0.2272 -0.7344 1.2928 C.ar 1 UNK1 -0.0582 4 C3 -0.1848 -2.1128 1.2616 C.ar 1 UNK1 -0.0503 5 C4 -0.0084 -2.7753 0.0453 C.ar 1 UNK1 0.0271 6 C5 0.1241 -2.0366 -1.1320 C.ar 1 UNK1 -0.0503 7 C6 0.0751 -0.6587 -1.0871 C.ar 1 UNK1 -0.0582 8 C7 0.0384 -4.2516 0.0043 C.2 1 UNK1 0.2192 9 C8 -0.7882 -5.0828 -0.7219 C.2 1 UNK1 0.2906 10 Cl -2.0825 -4.5775 -1.7626 Cl 1 UNK1 -0.0301 11 N -0.4207 -6.3387 -0.4867 N.2 1 UNK1 -0.0123 12 C9 0.5965 -6.3524 0.3510 C.2 1 UNK1 0.4238 13 C10 1.2620 -7.5242 0.8354 C.1 1 UNK1 0.1920 14 N1 1.7898 -8.4539 1.2197 N.1 1 UNK1 -0.1832 15 N2 0.9165 -5.0633 0.6765 N.pl3 1 UNK1 -0.0148 16 S 2.1262 -4.5755 1.6968 S.O2 1 UNK1 0.1808 17 O 1.8429 -3.2256 2.0385 O.2 1 UNK1 -0.1175 18 O1 2.2764 -5.6067 2.6629 O.2 1 UNK1 -0.1175 19 N3 3.5291 -4.5508 0.8173 N.3 1 UNK1 -0.1523 20 C11 3.9296 -3.3312 0.1113 C.3 1 UNK1 0.0117 21 C12 4.3697 -5.7485 0.7453 C.3 1 UNK1 0.0117 22 H -0.0238 1.8855 -0.8258 H 1 UNK1 0.0278 23 H1 0.6481 1.8617 0.7869 H 1 UNK1 0.0278 24 H2 -1.0839 1.8137 0.5613 H 1 UNK1 0.0278 25 H3 -0.3580 -0.2435 2.1911 H 1 UNK1 0.0620 26 H4 -0.2832 -2.6531 2.1353 H 1 UNK1 0.0625 27 H5 0.2584 -2.5202 -2.0337 H 1 UNK1 0.0625 28 H6 0.1654 -0.1117 -1.9575 H 1 UNK1 0.0620 29 H7 3.1995 -2.5669 0.2774 H 1 UNK1 0.0409 30 H8 4.0022 -3.5334 -0.9369 H 1 UNK1 0.0409 31 H9 4.8797 -3.0026 0.4778 H 1 UNK1 0.0409 32 H10 3.9217 -6.5336 1.3178 H 1 UNK1 0.0409 33 H11 5.3394 -5.5279 1.1401 H 1 UNK1 0.0409 34 H12 4.4620 -6.0587 -0.2746 H 1 UNK1 0.0409 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 15 1 10 8 9 2 11 9 10 1 12 9 11 1 13 11 12 2 14 12 13 1 15 12 15 1 16 13 14 3 17 15 16 1 18 16 17 2 19 16 18 2 20 16 19 1 21 19 20 1 22 19 21 1 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 20 29 1 31 20 30 1 32 20 31 1 33 21 32 1 34 21 33 1 35 21 34 1 @MOLECULE FDBD02965 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0605 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0196 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0605 4 C3 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.1048 5 H 1.7408 -0.1202 -1.2645 H 1 UNK1 0.0598 6 C4 0.7387 -2.0043 -1.2651 C.2 1 UNK1 0.2342 7 O 0.2131 -2.6129 -2.1730 O.2 1 UNK1 -0.2738 8 N 1.3410 -2.6756 -0.2635 N.am 1 UNK1 -0.3052 9 C5 1.3608 -4.1405 -0.2716 C.3 1 UNK1 0.0690 10 H1 1.4455 -4.4970 -1.2981 H 1 UNK1 0.0566 11 C6 0.0664 -4.6715 0.3476 C.3 1 UNK1 -0.0405 12 C7 2.5391 -4.6313 0.5295 C.ar 1 UNK1 0.0994 13 N1 2.8715 -4.1716 1.6759 N.ar 1 UNK1 -0.2421 14 C8 3.9509 -4.7061 2.2792 C.ar 1 UNK1 0.0787 15 C9 4.5316 -4.3942 3.5252 C.ar 1 UNK1 -0.0325 16 C10 5.6373 -5.0609 3.9577 C.ar 1 UNK1 -0.0244 17 C11 6.2137 -6.0597 3.1820 C.ar 1 UNK1 0.1246 18 C12 5.6663 -6.3856 1.9595 C.ar 1 UNK1 -0.0106 19 C13 4.5352 -5.7123 1.5024 C.ar 1 UNK1 0.0420 20 S 3.5926 -5.8749 0.0240 S.2 1 UNK1 -0.0702 21 F 7.3109 -6.7111 3.6259 F 1 UNK1 -0.2055 22 N2 0.0097 -0.0122 -2.4437 N.am 1 UNK1 -0.2697 23 C14 0.2742 1.2162 -2.9311 C.2 1 UNK1 0.3985 24 O1 1.1004 1.9211 -2.3862 O.2 1 UNK1 -0.2266 25 O2 -0.3770 1.6622 -4.0219 O.3 1 UNK1 -0.4663 26 H2 1.0039 1.9031 0.0027 H 1 UNK1 0.0233 27 H3 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0233 28 H4 -0.5289 1.8773 0.9072 H 1 UNK1 0.0233 29 H5 0.5293 -0.3651 0.8851 H 1 UNK1 0.0318 30 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0233 31 H7 -1.4185 -1.6235 0.0069 H 1 UNK1 0.0233 32 H8 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0233 33 H9 1.7613 -2.1889 0.4626 H 1 UNK1 0.1494 34 H10 -0.0183 -4.3149 1.3741 H 1 UNK1 0.0251 35 H11 -0.7859 -4.3165 -0.2319 H 1 UNK1 0.0251 36 H12 0.0812 -5.7614 0.3416 H 1 UNK1 0.0251 37 H13 4.0967 -3.6208 4.1410 H 1 UNK1 0.0640 38 H14 6.0715 -4.8104 4.9144 H 1 UNK1 0.0647 39 H15 6.1137 -7.1619 1.3566 H 1 UNK1 0.0658 40 H16 -0.6499 -0.5749 -2.8787 H 1 UNK1 0.1528 41 H17 -0.1535 2.5496 -4.3343 H 1 UNK1 0.2968 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 22 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 33 1 18 9 10 1 19 9 11 1 20 9 12 1 21 11 34 1 22 11 35 1 23 11 36 1 24 12 20 ar 25 12 13 ar 26 13 14 ar 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 37 1 31 16 17 ar 32 16 38 1 33 17 18 ar 34 17 21 1 35 18 19 ar 36 18 39 1 37 19 20 ar 38 22 23 am 39 22 40 1 40 23 24 2 41 23 25 1 42 25 41 1 @MOLECULE FDBD02966 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8464 -0.7636 1.0451 C.3 1 UNK1 -0.0605 2 C1 0.0869 -0.2819 -0.1927 C.3 1 UNK1 -0.0196 3 C2 0.6561 -0.9648 -1.4379 C.3 1 UNK1 -0.0605 4 C3 -1.3953 -0.6337 -0.0506 C.3 1 UNK1 0.1048 5 H -1.7765 -0.2290 0.8870 H 1 UNK1 0.0598 6 C4 -2.1648 -0.0416 -1.2031 C.2 1 UNK1 0.2342 7 O -2.4905 -0.7418 -2.1382 O.2 1 UNK1 -0.2738 8 N -2.4911 1.2660 -1.1946 N.am 1 UNK1 -0.3072 9 C5 -3.3354 1.8173 -2.2574 C.3 1 UNK1 0.0456 10 C6 -4.8079 1.5982 -1.9043 C.3 1 UNK1 -0.0425 11 C7 -3.0667 3.2935 -2.3976 C.ar 1 UNK1 -0.0275 12 C8 -2.8709 4.0704 -1.2711 C.ar 1 UNK1 -0.0566 13 C9 -2.6245 5.4245 -1.3998 C.ar 1 UNK1 -0.0585 14 C10 -2.5733 6.0016 -2.6549 C.ar 1 UNK1 -0.0504 15 C11 -2.3051 7.4779 -2.7950 C.3 1 UNK1 -0.0397 16 C12 -2.7677 5.2244 -3.7814 C.ar 1 UNK1 -0.0585 17 C13 -3.0104 3.8696 -3.6529 C.ar 1 UNK1 -0.0566 18 N1 -1.5540 -2.0901 -0.0542 N.am 1 UNK1 -0.2696 19 C14 -1.4119 -2.7863 1.0910 C.2 1 UNK1 0.4011 20 O1 -1.1520 -2.2061 2.1265 O.2 1 UNK1 -0.2265 21 O2 -1.5578 -4.1248 1.0876 O.3 1 UNK1 -0.4477 22 C15 -1.3907 -4.8093 2.3572 C.3 1 UNK1 0.0991 23 C16 -2.7411 -4.8967 3.0710 C.3 1 UNK1 -0.0279 24 C17 -0.8526 -6.2199 2.1091 C.3 1 UNK1 -0.0279 25 H1 1.8779 -0.4146 0.9972 H 1 UNK1 0.0233 26 H2 0.3697 -0.3663 1.9413 H 1 UNK1 0.0233 27 H3 0.8326 -1.8530 1.0788 H 1 UNK1 0.0233 28 H4 0.1964 0.7983 -0.2886 H 1 UNK1 0.0318 29 H5 0.5466 -2.0450 -1.3420 H 1 UNK1 0.0233 30 H6 0.1150 -0.6216 -2.3198 H 1 UNK1 0.0233 31 H7 1.7120 -0.7141 -1.5392 H 1 UNK1 0.0233 32 H8 -2.1669 1.8422 -0.4847 H 1 UNK1 0.1493 33 H9 -3.1088 1.3158 -3.1983 H 1 UNK1 0.0545 34 H10 -5.4360 2.0083 -2.6950 H 1 UNK1 0.0251 35 H11 -5.0022 0.5305 -1.8029 H 1 UNK1 0.0251 36 H12 -5.0344 2.0997 -0.9634 H 1 UNK1 0.0251 37 H13 -2.9109 3.6196 -0.2906 H 1 UNK1 0.0621 38 H14 -2.4722 6.0317 -0.5196 H 1 UNK1 0.0620 39 H15 -1.2311 7.6462 -2.8740 H 1 UNK1 0.0278 40 H16 -2.7986 7.8533 -3.6915 H 1 UNK1 0.0278 41 H17 -2.6917 8.0020 -1.9210 H 1 UNK1 0.0278 42 H18 -2.7274 5.6752 -4.7620 H 1 UNK1 0.0620 43 H19 -3.1623 3.2624 -4.5330 H 1 UNK1 0.0621 44 H20 -1.7615 -2.5532 -0.8809 H 1 UNK1 0.1528 45 H21 -0.6865 -4.2558 2.9784 H 1 UNK1 0.0729 46 H22 -2.6157 -5.4106 4.0241 H 1 UNK1 0.0265 47 H23 -3.1244 -3.8918 3.2478 H 1 UNK1 0.0265 48 H24 -3.4453 -5.4502 2.4498 H 1 UNK1 0.0265 49 H25 0.1094 -6.1576 1.6005 H 1 UNK1 0.0265 50 H26 -0.7272 -6.7337 3.0621 H 1 UNK1 0.0265 51 H27 -1.5568 -6.7733 1.4878 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 32 1 18 9 10 1 19 9 11 1 20 9 33 1 21 10 34 1 22 10 35 1 23 10 36 1 24 11 17 ar 25 11 12 ar 26 12 13 ar 27 12 37 1 28 13 14 ar 29 13 38 1 30 14 15 1 31 14 16 ar 32 15 39 1 33 15 40 1 34 15 41 1 35 16 17 ar 36 16 42 1 37 17 43 1 38 18 19 am 39 18 44 1 40 19 20 2 41 19 21 1 42 21 22 1 43 22 23 1 44 22 24 1 45 22 45 1 46 23 46 1 47 23 47 1 48 23 48 1 49 24 49 1 50 24 50 1 51 24 51 1 @MOLECULE FDBD02967 168 171 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9525 2.0831 3.8050 C.3 1 UNK1 -0.0556 2 C1 2.6891 0.5820 3.6702 C.3 1 UNK1 0.0120 3 C2 2.9755 0.1419 2.2636 C.2 1 UNK1 -0.0777 4 C3 2.3471 0.6655 1.2024 C.2 1 UNK1 -0.0653 5 C4 2.7221 0.1762 -0.0697 C.2 1 UNK1 -0.0620 6 C5 2.3578 0.7379 -1.2490 C.2 1 UNK1 -0.0618 7 C6 2.8943 0.1572 -2.4055 C.2 1 UNK1 -0.0618 8 C7 3.0317 0.7760 -3.5975 C.2 1 UNK1 -0.0618 9 C8 3.7306 0.1111 -4.6075 C.2 1 UNK1 -0.0618 10 C9 4.5603 0.7444 -5.4595 C.2 1 UNK1 -0.0618 11 C10 5.4149 0.0421 -6.3159 C.2 1 UNK1 -0.0618 12 C11 6.6285 0.5706 -6.6002 C.2 1 UNK1 -0.0618 13 C12 7.6316 -0.1119 -7.3036 C.2 1 UNK1 -0.0618 14 C13 8.9040 0.3315 -7.1609 C.2 1 UNK1 -0.0620 15 C14 10.0263 -0.3233 -7.7205 C.2 1 UNK1 -0.0633 16 C15 11.2413 0.1056 -7.3511 C.2 1 UNK1 -0.0555 17 C16 12.5014 -0.5453 -7.8620 C.3 1 UNK1 0.0826 18 C17 13.7020 0.1190 -7.2000 C.3 1 UNK1 0.0043 19 C18 14.6483 -0.8767 -6.5270 C.3 1 UNK1 0.0748 20 C19 15.8923 -1.0702 -7.3940 C.3 1 UNK1 0.0511 21 C20 16.9095 -1.9505 -6.6670 C.3 1 UNK1 0.0704 22 C21 17.2232 -1.3691 -5.2895 C.3 1 UNK1 0.0280 23 C22 15.9301 -1.1425 -4.5006 C.3 1 UNK1 0.1723 24 C23 16.2832 -0.4190 -3.2001 C.3 1 UNK1 0.0274 25 C24 15.4451 -0.9598 -2.0361 C.3 1 UNK1 0.0625 26 C25 15.8857 -0.2754 -0.7425 C.3 1 UNK1 -0.0005 27 C26 15.3457 -1.0261 0.4716 C.3 1 UNK1 0.0599 28 C27 14.6474 -0.0368 1.4115 C.3 1 UNK1 -0.0006 29 C28 14.5084 -0.6343 2.8112 C.3 1 UNK1 0.0599 30 C29 13.1539 -0.2328 3.3962 C.3 1 UNK1 -0.0006 31 C30 13.0561 -0.6979 4.8513 C.3 1 UNK1 0.0599 32 C31 11.9815 0.1105 5.5793 C.3 1 UNK1 -0.0006 33 C32 10.6180 -0.5683 5.4219 C.3 1 UNK1 0.0599 34 C33 9.5559 0.2441 6.1695 C.3 1 UNK1 -0.0001 35 C34 8.1876 -0.4252 6.0401 C.3 1 UNK1 0.0676 36 C35 7.3488 0.3026 4.9893 C.3 1 UNK1 0.0710 37 C36 5.9696 -0.2975 4.9169 C.2 1 UNK1 0.3098 38 O 5.8302 -1.4931 5.0220 O.2 1 UNK1 -0.2507 39 O1 4.8916 0.4823 4.7326 O.3 1 UNK1 -0.4604 40 C37 3.6027 -0.1805 4.6342 C.3 1 UNK1 0.1115 41 C38 2.9466 -0.2316 6.0159 C.3 1 UNK1 -0.0060 42 C39 1.6615 -1.0584 5.9399 C.3 1 UNK1 -0.0590 43 C40 3.9098 -0.8768 7.0143 C.3 1 UNK1 -0.0447 44 C41 3.3055 -0.8155 8.4186 C.3 1 UNK1 -0.0261 45 C42 4.2687 -1.4607 9.4169 C.3 1 UNK1 0.0622 46 C43 3.7230 -1.2891 10.8360 C.3 1 UNK1 0.0365 47 C44 4.7285 -1.8147 11.8279 C.2 1 UNK1 0.1656 48 O2 5.7784 -2.2808 11.4381 O.2 1 UNK1 -0.2920 49 C45 4.4374 -1.7626 13.2653 C.ar 1 UNK1 0.0176 50 C46 3.2229 -1.2300 13.7173 C.ar 1 UNK1 -0.0495 51 C47 2.9560 -1.1839 15.0557 C.ar 1 UNK1 -0.0402 52 C48 3.8891 -1.6655 15.9711 C.ar 1 UNK1 0.0269 53 C49 5.0980 -2.1959 15.5260 C.ar 1 UNK1 -0.0402 54 C50 5.3708 -2.2507 14.1892 C.ar 1 UNK1 -0.0495 55 N 3.6136 -1.6163 17.3315 N.pl3 1 UNK1 -0.3469 56 C51 4.5934 -2.1221 18.2961 C.3 1 UNK1 -0.0024 57 O3 4.3988 -2.8529 9.1218 O.3 1 UNK1 -0.3914 58 O4 8.3520 -1.7921 5.6615 O.3 1 UNK1 -0.3912 59 O5 10.2750 -0.6342 4.0363 O.3 1 UNK1 -0.3916 60 O6 12.7266 -2.0875 4.8894 O.3 1 UNK1 -0.3916 61 O7 14.5963 -2.0580 2.7459 O.3 1 UNK1 -0.3916 62 O8 14.4150 -2.0246 0.0530 O.3 1 UNK1 -0.3916 63 O9 14.0653 -0.6745 -2.2778 O.3 1 UNK1 -0.3915 64 O10 15.3200 -2.3937 -4.2095 O.3 1 UNK1 -0.3643 65 O11 15.0441 -0.3285 -5.2629 O.3 1 UNK1 -0.3446 66 O12 16.3932 -3.2755 -6.5361 O.3 1 UNK1 -0.3909 67 C52 15.5153 -1.7327 -8.6949 C.2 1 UNK1 0.0497 68 O13 14.3631 -2.0243 -8.9127 O.co2 1 UNK1 -0.5494 69 O14 16.4596 -1.9986 -9.6110 O.co2 1 UNK1 -0.5494 70 O15 12.4555 -1.9418 -7.5740 O.3 1 UNK1 -0.3411 71 C53 11.4823 -2.3008 -6.5912 C.3 1 UNK1 0.1913 72 C54 11.4570 -3.8230 -6.4300 C.3 1 UNK1 0.1506 73 C55 10.4553 -4.1960 -5.3328 C.3 1 UNK1 0.0359 74 C56 10.8456 -3.4805 -4.0358 C.3 1 UNK1 0.1258 75 C57 10.8944 -1.9715 -4.2895 C.3 1 UNK1 0.0902 76 C58 11.3417 -1.2540 -3.0143 C.3 1 UNK1 -0.0359 77 O16 11.8216 -1.6964 -5.3415 O.3 1 UNK1 -0.3428 78 O17 9.8776 -3.7647 -3.0238 O.3 1 UNK1 -0.3835 79 N1 10.4778 -5.6493 -5.1202 N.4 1 UNK1 0.2246 80 O18 12.7592 -4.2865 -6.0671 O.3 1 UNK1 -0.3812 81 H 2.7473 2.3925 4.8085 H 1 UNK1 0.0237 82 H1 2.3182 2.6186 3.1299 H 1 UNK1 0.0237 83 H2 3.9763 2.2880 3.5709 H 1 UNK1 0.0237 84 H3 1.6649 0.3791 3.9043 H 1 UNK1 0.0376 85 H4 3.6838 -0.5924 2.1081 H 1 UNK1 0.0576 86 H5 1.6226 1.3926 1.3088 H 1 UNK1 0.0615 87 H6 3.3149 -0.6679 -0.1033 H 1 UNK1 0.0617 88 H7 1.7205 1.5484 -1.2921 H 1 UNK1 0.0618 89 H8 3.2101 -0.8232 -2.3410 H 1 UNK1 0.0618 90 H9 2.6317 1.7137 -3.7578 H 1 UNK1 0.0618 91 H10 3.6062 -0.9087 -4.7054 H 1 UNK1 0.0618 92 H11 4.5655 1.7762 -5.4809 H 1 UNK1 0.0618 93 H12 5.1259 -0.8611 -6.7230 H 1 UNK1 0.0618 94 H13 6.8270 1.5316 -6.2807 H 1 UNK1 0.0618 95 H14 7.4094 -0.9198 -7.9060 H 1 UNK1 0.0618 96 H15 9.0629 1.1927 -6.6149 H 1 UNK1 0.0617 97 H16 9.9137 -1.1021 -8.3882 H 1 UNK1 0.0615 98 H17 11.3161 0.9025 -6.6997 H 1 UNK1 0.0598 99 H18 12.5883 -0.4246 -8.9216 H 1 UNK1 0.0642 100 H19 13.3457 0.8035 -6.4587 H 1 UNK1 0.0319 101 H20 14.2565 0.6126 -7.9706 H 1 UNK1 0.0319 102 H21 14.1585 -1.8191 -6.3967 H 1 UNK1 0.0605 103 H22 16.3230 -0.1102 -7.5883 H 1 UNK1 0.0411 104 H23 17.8142 -1.9818 -7.2374 H 1 UNK1 0.0602 105 H24 17.7324 -0.4355 -5.4081 H 1 UNK1 0.0342 106 H25 17.8414 -2.0586 -4.7535 H 1 UNK1 0.0342 107 H26 16.0900 0.6270 -3.3162 H 1 UNK1 0.0342 108 H27 17.3184 -0.5829 -2.9847 H 1 UNK1 0.0342 109 H28 15.5827 -2.0174 -1.9494 H 1 UNK1 0.0596 110 H29 15.5131 0.7275 -0.7304 H 1 UNK1 0.0315 111 H30 16.9548 -0.2729 -0.6998 H 1 UNK1 0.0315 112 H31 16.1578 -1.4980 0.9841 H 1 UNK1 0.0595 113 H32 13.6747 0.1878 1.0265 H 1 UNK1 0.0315 114 H33 15.2351 0.8552 1.4731 H 1 UNK1 0.0315 115 H34 15.2966 -0.2651 3.4336 H 1 UNK1 0.0595 116 H35 12.3719 -0.6878 2.8250 H 1 UNK1 0.0315 117 H36 13.0561 0.8321 3.3595 H 1 UNK1 0.0315 118 H37 13.9977 -0.5461 5.3363 H 1 UNK1 0.0595 119 H38 11.9369 1.0955 5.1637 H 1 UNK1 0.0315 120 H39 12.2281 0.1658 6.6190 H 1 UNK1 0.0315 121 H40 10.6637 -1.5579 5.8262 H 1 UNK1 0.0595 122 H41 9.5078 1.2290 5.7541 H 1 UNK1 0.0315 123 H42 9.8218 0.2954 7.2047 H 1 UNK1 0.0315 124 H43 7.6856 -0.3779 6.9839 H 1 UNK1 0.0599 125 H44 7.8235 0.2134 4.0345 H 1 UNK1 0.0403 126 H45 7.2666 1.3340 5.2618 H 1 UNK1 0.0403 127 H46 3.7516 -1.1741 4.2661 H 1 UNK1 0.0742 128 H47 2.7130 0.7621 6.3368 H 1 UNK1 0.0334 129 H48 1.8951 -2.0520 5.6190 H 1 UNK1 0.0234 130 H49 0.9879 -0.6072 5.2417 H 1 UNK1 0.0234 131 H50 1.2028 -1.0942 6.9059 H 1 UNK1 0.0234 132 H51 4.8408 -0.3496 7.0033 H 1 UNK1 0.0270 133 H52 4.0750 -1.8981 6.7414 H 1 UNK1 0.0270 134 H53 2.3745 -1.3427 8.4296 H 1 UNK1 0.0290 135 H54 3.1403 0.2058 8.6915 H 1 UNK1 0.0290 136 H55 5.2266 -0.9895 9.3436 H 1 UNK1 0.0597 137 H56 2.8071 -1.8335 10.9342 H 1 UNK1 0.0370 138 H57 3.5434 -0.2515 11.0260 H 1 UNK1 0.0370 139 H58 2.5311 -0.8731 13.0398 H 1 UNK1 0.0625 140 H59 2.0617 -0.7917 15.3895 H 1 UNK1 0.0636 141 H60 5.7883 -2.5479 16.2076 H 1 UNK1 0.0636 142 H61 6.2632 -2.6510 13.8599 H 1 UNK1 0.0625 143 H62 2.7599 -1.2415 17.6476 H 1 UNK1 0.1457 144 H63 5.4526 -2.4876 17.7734 H 1 UNK1 0.0425 145 H64 4.1569 -2.9167 18.8645 H 1 UNK1 0.0425 146 H65 4.8863 -1.3314 18.9549 H 1 UNK1 0.0425 147 H66 3.5304 -3.2800 9.1882 H 1 UNK1 0.2098 148 H67 8.8069 -1.8382 4.8060 H 1 UNK1 0.2098 149 H68 10.2337 0.2632 3.6704 H 1 UNK1 0.2098 150 H69 11.8733 -2.2296 4.4506 H 1 UNK1 0.2098 151 H70 13.8844 -2.4004 2.1830 H 1 UNK1 0.2098 152 H71 13.6759 -1.6028 -0.4126 H 1 UNK1 0.2098 153 H72 13.9423 0.2845 -2.3562 H 1 UNK1 0.2098 154 H73 15.9319 -2.9389 -3.6907 H 1 UNK1 0.2128 155 H74 15.5725 -3.2531 -6.0195 H 1 UNK1 0.2098 156 H75 10.5178 -1.9585 -6.9035 H 1 UNK1 0.0939 157 H76 11.1648 -4.2782 -7.3532 H 1 UNK1 0.0702 158 H77 9.4701 -3.8988 -5.6261 H 1 UNK1 0.0904 159 H78 11.8064 -3.8217 -3.7112 H 1 UNK1 0.0677 160 H79 9.9220 -1.6248 -4.5707 H 1 UNK1 0.0622 161 H80 12.3141 -1.6003 -2.7326 H 1 UNK1 0.0255 162 H81 10.6475 -1.4605 -2.2267 H 1 UNK1 0.0255 163 H82 11.3763 -0.1994 -3.1919 H 1 UNK1 0.0255 164 H83 9.0052 -3.4565 -3.3152 H 1 UNK1 0.2102 165 H84 11.4153 -5.9375 -4.8403 H 1 UNK1 0.1999 166 H85 10.2206 -6.1236 -5.9858 H 1 UNK1 0.1999 167 H86 9.8131 -5.8960 -4.3869 H 1 UNK1 0.1999 168 H87 13.0271 -3.8755 -5.2303 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 40 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 1 19 17 70 1 20 18 19 1 21 19 65 1 22 19 20 1 23 20 21 1 24 20 67 1 25 21 22 1 26 21 66 1 27 22 23 1 28 23 24 1 29 23 64 1 30 23 65 1 31 24 25 1 32 25 26 1 33 25 63 1 34 26 27 1 35 27 28 1 36 27 62 1 37 28 29 1 38 29 30 1 39 29 61 1 40 30 31 1 41 31 32 1 42 31 60 1 43 32 33 1 44 33 34 1 45 33 59 1 46 34 35 1 47 35 36 1 48 35 58 1 49 36 37 1 50 37 38 2 51 37 39 1 52 39 40 1 53 40 41 1 54 41 42 1 55 41 43 1 56 43 44 1 57 44 45 1 58 45 46 1 59 45 57 1 60 46 47 1 61 47 48 2 62 47 49 1 63 49 54 ar 64 49 50 ar 65 50 51 ar 66 51 52 ar 67 52 53 ar 68 52 55 1 69 53 54 ar 70 55 56 1 71 67 68 ar 72 67 69 ar 73 70 71 1 74 71 77 1 75 71 72 1 76 72 73 1 77 72 80 1 78 73 74 1 79 73 79 1 80 74 75 1 81 74 78 1 82 75 76 1 83 75 77 1 84 1 81 1 85 1 82 1 86 1 83 1 87 2 84 1 88 3 85 1 89 4 86 1 90 5 87 1 91 6 88 1 92 7 89 1 93 8 90 1 94 9 91 1 95 10 92 1 96 11 93 1 97 12 94 1 98 13 95 1 99 14 96 1 100 15 97 1 101 16 98 1 102 17 99 1 103 18 100 1 104 18 101 1 105 19 102 1 106 20 103 1 107 21 104 1 108 22 105 1 109 22 106 1 110 24 107 1 111 24 108 1 112 25 109 1 113 26 110 1 114 26 111 1 115 27 112 1 116 28 113 1 117 28 114 1 118 29 115 1 119 30 116 1 120 30 117 1 121 31 118 1 122 32 119 1 123 32 120 1 124 33 121 1 125 34 122 1 126 34 123 1 127 35 124 1 128 36 125 1 129 36 126 1 130 40 127 1 131 41 128 1 132 42 129 1 133 42 130 1 134 42 131 1 135 43 132 1 136 43 133 1 137 44 134 1 138 44 135 1 139 45 136 1 140 46 137 1 141 46 138 1 142 50 139 1 143 51 140 1 144 53 141 1 145 54 142 1 146 55 143 1 147 56 144 1 148 56 145 1 149 56 146 1 150 57 147 1 151 58 148 1 152 59 149 1 153 60 150 1 154 61 151 1 155 62 152 1 156 63 153 1 157 64 154 1 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10.7812 N.ar 1 UNK1 -0.2724 18 C10 -4.5143 -5.0170 11.0448 C.ar 1 UNK1 0.0156 19 C11 -4.3565 -5.4165 12.3219 C.ar 1 UNK1 -0.0015 20 C12 -4.9843 -4.6184 13.3838 C.ar 1 UNK1 0.1520 21 N3 -4.8583 -4.9683 14.6501 N.2 1 UNK1 -0.2819 22 N4 -5.6921 -3.5204 13.0416 N.ar 1 UNK1 -0.1779 23 C13 -5.8124 -3.1701 11.7839 C.ar 1 UNK1 0.2998 24 O1 -6.5261 -2.0672 11.4762 O.3 1 UNK1 -0.4795 25 O2 -5.2989 -4.5818 8.5252 O.3 1 UNK1 -0.3363 26 C14 -5.2348 -4.2180 7.1409 C.3 1 UNK1 0.1792 27 H3 -6.0659 -3.5565 6.8962 H 1 UNK1 0.0736 28 C15 -5.3043 -5.4575 6.2866 C.2 1 UNK1 0.3362 29 O3 -5.3079 -6.5489 6.8048 O.2 1 UNK1 -0.2480 30 O4 -5.3621 -5.3490 4.9499 O.3 1 UNK1 -0.4788 31 N5 -0.7861 -3.1150 2.8249 N.3 1 UNK1 -0.3267 32 C16 0.0000 -0.6850 -1.1923 C.cat 1 UNK1 0.3783 33 N6 0.0177 -1.9883 -1.1995 N.pl3 1 UNK1 -0.1296 34 N7 -0.0207 0.0087 -2.3791 N.pl3 1 UNK1 -0.2891 35 H4 1.0048 1.8381 0.0023 H 1 UNK1 0.0620 36 H5 -0.5450 1.8219 -0.8730 H 1 UNK1 0.0620 37 H6 -0.5280 1.8123 0.9069 H 1 UNK1 0.0620 38 H7 0.5496 -1.6879 1.1262 H 1 UNK1 0.0657 39 H8 0.5371 -0.1514 2.0246 H 1 UNK1 0.0657 40 H9 -1.9359 -0.0757 1.8610 H 1 UNK1 0.0311 41 H10 -1.9235 -1.6122 0.9626 H 1 UNK1 0.0311 42 H11 -3.2938 -0.9832 3.6348 H 1 UNK1 0.0374 43 H12 -3.3822 -2.5872 2.8682 H 1 UNK1 0.0374 44 H13 -4.7872 -2.6211 5.1676 H 1 UNK1 0.1494 45 H14 -2.9707 -1.6679 7.7733 H 1 UNK1 0.0590 46 H15 -4.1708 -1.6467 9.7769 H 1 UNK1 0.0614 47 H16 -4.0676 -5.5789 10.2378 H 1 UNK1 0.0812 48 H17 -3.7835 -6.3008 12.5589 H 1 UNK1 0.0669 49 H18 -5.2763 -4.4352 15.3444 H 1 UNK1 0.1883 50 H19 -6.0034 -1.2541 11.4536 H 1 UNK1 0.2953 51 H20 -5.4054 -6.1720 4.4441 H 1 UNK1 0.2951 52 H21 -1.3143 -3.6461 2.1488 H 1 UNK1 0.1185 53 H22 0.1796 -3.0317 2.5446 H 1 UNK1 0.1185 54 H23 0.0163 -2.4687 -2.0422 H 1 UNK1 0.3062 55 H24 -0.0338 0.9786 -2.3738 H 1 UNK1 0.2547 56 H25 -0.0221 -0.4717 -3.2218 H 1 UNK1 0.2547 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 32 1 7 3 4 1 8 3 38 1 9 3 39 1 10 4 5 1 11 4 40 1 12 4 41 1 13 5 6 1 14 5 7 1 15 5 31 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 9 2 20 8 10 am 21 10 11 1 22 10 44 1 23 11 12 1 24 11 26 1 25 11 13 1 26 13 14 2 27 13 45 1 28 14 15 1 29 14 46 1 30 15 16 1 31 15 17 1 32 15 25 1 33 17 23 ar 34 17 18 ar 35 18 19 ar 36 18 47 1 37 19 20 ar 38 19 48 1 39 20 21 2 40 20 22 ar 41 21 49 1 42 22 23 ar 43 23 24 1 44 24 50 1 45 25 26 1 46 26 27 1 47 26 28 1 48 28 29 2 49 28 30 1 50 30 51 1 51 31 52 1 52 31 53 1 53 32 33 2 54 32 34 1 55 33 54 1 56 34 55 1 57 34 56 1 @MOLECULE FDBD02969 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2173 1.8422 0.0210 C.3 1 UNK1 -0.0624 2 C1 0.1209 0.3168 -0.0494 C.3 1 UNK1 -0.0425 3 H -0.9277 0.0212 -0.0832 H 1 UNK1 0.0299 4 C2 0.8300 -0.1797 -1.3105 C.3 1 UNK1 -0.0411 5 C3 2.2808 0.3132 -1.3062 C.3 1 UNK1 0.0153 6 H1 2.2982 1.4007 -1.3774 H 1 UNK1 0.0375 7 C4 3.0325 -0.2917 -2.4937 C.3 1 UNK1 -0.0557 8 C5 2.9327 -0.1218 -0.0123 C.2 1 UNK1 0.1417 9 O 3.9885 -0.7079 -0.0173 O.2 1 UNK1 -0.2967 10 C6 2.2285 0.1968 1.2880 C.3 1 UNK1 0.0439 11 H2 2.2410 1.2735 1.4569 H 1 UNK1 0.0403 12 C7 0.7811 -0.2920 1.1888 C.3 1 UNK1 -0.0385 13 C8 2.9371 -0.5129 2.4434 C.3 1 UNK1 0.0650 14 H3 3.9932 -0.2434 2.4424 H 1 UNK1 0.0600 15 C9 2.3033 -0.0868 3.7692 C.3 1 UNK1 -0.0225 16 C10 3.0943 -0.6922 4.9305 C.3 1 UNK1 -0.0222 17 C11 4.5015 -0.0866 4.9658 C.3 1 UNK1 0.0277 18 C12 5.2315 -0.6026 6.1776 C.2 1 UNK1 0.2195 19 O1 6.4389 -0.7056 6.1451 O.2 1 UNK1 -0.2754 20 N 4.5716 -0.9501 7.2926 N.am 1 UNK1 -0.2564 21 C13 3.2364 -0.8721 7.3959 C.2 1 UNK1 0.2195 22 O2 2.6994 -1.2106 8.4287 O.2 1 UNK1 -0.2754 23 C14 2.3918 -0.3716 6.2541 C.3 1 UNK1 0.0277 24 O3 2.8062 -1.9272 2.2858 O.3 1 UNK1 -0.3911 25 H4 1.2656 2.1388 0.0548 H 1 UNK1 0.0232 26 H5 -0.2552 2.2771 -0.8598 H 1 UNK1 0.0232 27 H6 -0.2900 2.1973 0.9180 H 1 UNK1 0.0232 28 H7 0.8163 -1.2695 -1.3300 H 1 UNK1 0.0274 29 H8 0.3175 0.2063 -2.1916 H 1 UNK1 0.0274 30 H9 2.5497 0.0124 -3.4224 H 1 UNK1 0.0236 31 H10 4.0640 0.0605 -2.4882 H 1 UNK1 0.0236 32 H11 3.0194 -1.3788 -2.4164 H 1 UNK1 0.0236 33 H12 0.2322 0.0142 2.0793 H 1 UNK1 0.0275 34 H13 0.7690 -1.3790 1.1100 H 1 UNK1 0.0275 35 H14 2.3191 1.0004 3.8466 H 1 UNK1 0.0293 36 H15 1.2725 -0.4389 3.8089 H 1 UNK1 0.0293 37 H16 3.1609 -1.7728 4.8039 H 1 UNK1 0.0311 38 H17 5.0439 -0.3728 4.0646 H 1 UNK1 0.0361 39 H18 4.4293 0.9997 5.0191 H 1 UNK1 0.0361 40 H19 5.0798 -1.2707 8.0540 H 1 UNK1 0.1575 41 H20 2.2592 0.7066 6.3443 H 1 UNK1 0.0361 42 H21 1.4188 -0.8624 6.2783 H 1 UNK1 0.0361 43 H22 1.8909 -2.2390 2.2778 H 1 UNK1 0.2098 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 7 1 13 5 8 1 14 7 30 1 15 7 31 1 16 7 32 1 17 8 9 2 18 8 10 1 19 10 11 1 20 10 12 1 21 10 13 1 22 12 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 24 1 27 15 16 1 28 15 35 1 29 15 36 1 30 16 23 1 31 16 17 1 32 16 37 1 33 17 18 1 34 17 38 1 35 17 39 1 36 18 19 2 37 18 20 am 38 20 21 am 39 20 40 1 40 21 22 2 41 21 23 1 42 23 41 1 43 23 42 1 44 24 43 1 @MOLECULE FDBD02970 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2743 1.4316 -0.2526 C.3 1 UNK1 -0.0344 2 C1 0.1955 -0.0943 -0.1726 C.3 1 UNK1 0.1036 3 C2 -1.2720 -0.5280 -0.1267 C.3 1 UNK1 0.1733 4 C3 -1.9243 0.0381 1.1383 C.3 1 UNK1 0.0422 5 C4 -1.1382 -0.4404 2.3628 C.3 1 UNK1 0.0319 6 C5 0.3241 -0.0101 2.2208 C.3 1 UNK1 0.2034 7 O 0.8613 -0.5446 1.0090 O.3 1 UNK1 -0.3391 8 O1 1.0755 -0.5012 3.3327 O.3 1 UNK1 -0.3378 9 C6 2.3997 0.0291 3.4190 C.3 1 UNK1 0.1184 10 C7 3.3610 -0.8699 2.6389 C.3 1 UNK1 0.1122 11 C8 4.7787 -0.3022 2.7313 C.3 1 UNK1 0.1118 12 C9 5.2106 -0.2451 4.1980 C.3 1 UNK1 0.1118 13 C10 4.2493 0.6539 4.9781 C.3 1 UNK1 0.1118 14 C11 2.8316 0.0862 4.8857 C.3 1 UNK1 0.1122 15 O2 2.8086 -1.2305 5.4406 O.3 1 UNK1 -0.3865 16 O3 4.6527 0.7072 6.3480 O.3 1 UNK1 -0.3865 17 O4 6.5348 0.2852 4.2844 O.3 1 UNK1 -0.3865 18 O5 4.8017 1.0145 2.1765 O.3 1 UNK1 -0.3865 19 O6 3.3380 -2.1866 3.1938 O.3 1 UNK1 -0.3865 20 N -1.7108 0.1554 3.5774 N.4 1 UNK1 0.2245 21 N1 -1.3498 -1.9908 -0.1065 N.2 1 UNK1 -0.0757 22 C12 -2.0748 -2.6140 -0.9837 C.2 1 UNK1 0.3265 23 C13 -2.0439 -4.0997 -1.0537 C.2 1 UNK1 0.1574 24 O7 -2.7219 -4.6826 -1.8741 O.co2 1 UNK1 -0.5386 25 O8 -1.2639 -4.7974 -0.2071 O.co2 1 UNK1 -0.5386 26 N2 -2.8735 -1.8995 -1.8506 N.pl3 1 UNK1 -0.2455 27 H 1.3000 1.7346 -0.2847 H 1 UNK1 0.0256 28 H1 -0.1970 1.8587 0.6078 H 1 UNK1 0.0256 29 H2 -0.2250 1.7687 -1.1369 H 1 UNK1 0.0256 30 H3 0.6673 -0.5209 -1.0330 H 1 UNK1 0.0638 31 H4 -1.7839 -0.1591 -0.9909 H 1 UNK1 0.0856 32 H5 -2.9355 -0.3053 1.2047 H 1 UNK1 0.0365 33 H6 -1.9179 1.1074 1.1003 H 1 UNK1 0.0365 34 H7 -1.1939 -1.5067 2.4326 H 1 UNK1 0.0902 35 H8 0.3813 1.0581 2.1962 H 1 UNK1 0.0969 36 H9 2.4169 1.0150 3.0035 H 1 UNK1 0.0651 37 H10 3.0590 -0.9098 1.6132 H 1 UNK1 0.0647 38 H11 5.4509 -0.9310 2.1857 H 1 UNK1 0.0647 39 H12 5.1934 -1.2310 4.6135 H 1 UNK1 0.0647 40 H13 4.2665 1.6398 4.5626 H 1 UNK1 0.0647 41 H14 2.1594 0.7150 5.4313 H 1 UNK1 0.0647 42 H15 3.4180 -1.8005 4.9460 H 1 UNK1 0.2100 43 H16 4.6371 -0.1865 6.7247 H 1 UNK1 0.2100 44 H17 6.5504 1.1790 3.9078 H 1 UNK1 0.2100 45 H18 4.1923 1.5845 2.6712 H 1 UNK1 0.2100 46 H19 3.6118 -2.1504 4.1237 H 1 UNK1 0.2100 47 H20 -1.6592 1.1721 3.5142 H 1 UNK1 0.1999 48 H21 -1.1852 -0.1617 4.3920 H 1 UNK1 0.1999 49 H22 -2.6856 -0.1306 3.6694 H 1 UNK1 0.1999 50 H23 -2.8939 -0.9163 -1.8042 H 1 UNK1 0.2885 51 H24 -3.4236 -2.3724 -2.5162 H 1 UNK1 0.2885 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 21 1 6 4 5 1 7 5 6 1 8 5 20 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 14 1 13 9 10 1 14 10 11 1 15 10 19 1 16 11 12 1 17 11 18 1 18 12 13 1 19 12 17 1 20 13 14 1 21 13 16 1 22 14 15 1 23 21 22 2 24 22 23 1 25 22 26 1 26 23 24 ar 27 23 25 ar 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 5 34 1 36 6 35 1 37 9 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 26 50 1 52 26 51 1 @MOLECULE FDBD02971 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3209 1.3557 0.1157 C.3 1 UNK1 0.0841 2 C1 1.8374 1.5665 0.0408 C.3 1 UNK1 0.0767 3 O 2.3472 0.9089 -1.1218 O.3 1 UNK1 -0.3739 4 C2 2.1660 -0.5092 -1.1187 C.3 1 UNK1 0.0767 5 C3 0.6663 -0.8264 -1.1031 C.3 1 UNK1 0.0841 6 N 0.0469 -0.0860 0.0076 N.pl3 1 UNK1 -0.2185 7 C4 -0.7642 -0.7224 0.9169 C.cat 1 UNK1 0.3819 8 N1 -1.0637 -1.9795 0.7545 N.2 1 UNK1 -0.1310 9 N2 -1.2607 -0.0296 2.0014 N.pl3 1 UNK1 -0.1879 10 C5 -1.9543 -0.6985 2.9884 C.cat 1 UNK1 0.3853 11 N3 -2.0340 -1.9983 2.9617 N.pl3 1 UNK1 -0.1293 12 N4 -2.5613 0.0066 4.0003 N.pl3 1 UNK1 -0.2888 13 H -0.0497 1.7251 1.0490 H 1 UNK1 0.0657 14 H1 -0.1634 1.8828 -0.6796 H 1 UNK1 0.0657 15 H2 2.2991 1.1570 0.9149 H 1 UNK1 0.0589 16 H3 2.0522 2.6132 -0.0153 H 1 UNK1 0.0589 17 H4 2.6291 -0.9271 -0.2494 H 1 UNK1 0.0589 18 H5 2.6131 -0.9304 -1.9948 H 1 UNK1 0.0589 19 H6 0.5205 -1.8771 -0.9629 H 1 UNK1 0.0657 20 H7 0.2197 -0.5381 -2.0317 H 1 UNK1 0.0657 21 H8 -0.7093 -2.4739 -0.0196 H 1 UNK1 0.3060 22 H9 -1.1200 0.9423 2.0710 H 1 UNK1 0.2705 23 H10 -1.5993 -2.5033 2.2370 H 1 UNK1 0.3062 24 H11 -2.5011 0.9890 4.0205 H 1 UNK1 0.2547 25 H12 -3.0562 -0.4709 4.7048 H 1 UNK1 0.2547 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 8 21 1 22 9 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBD02972 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5985 -4.3195 -0.2547 C.3 1 UNK1 -0.0274 2 C1 2.5896 -4.1899 -1.4107 C.3 1 UNK1 0.1040 3 C2 2.8077 -2.7132 -1.7985 C.3 1 UNK1 0.0026 4 C3 1.6918 -2.1226 -2.6161 C.2 1 UNK1 -0.0805 5 C4 1.9072 -1.1235 -3.4861 C.2 1 UNK1 -0.0656 6 C5 1.0247 -0.9580 -4.6214 C.2 1 UNK1 -0.0621 7 C6 1.5058 -0.4078 -5.7488 C.2 1 UNK1 -0.0618 8 C7 1.1926 -1.0835 -6.9985 C.2 1 UNK1 -0.0618 9 C8 2.2257 -1.3189 -7.8205 C.2 1 UNK1 -0.0620 10 C9 2.3294 -2.5070 -8.6344 C.2 1 UNK1 -0.0633 11 C10 3.5586 -2.9120 -8.9881 C.2 1 UNK1 -0.0555 12 C11 3.9347 -4.2423 -9.5615 C.3 1 UNK1 0.0826 13 C12 4.9485 -4.8951 -8.5904 C.3 1 UNK1 0.0043 14 C13 4.3275 -5.3664 -7.2542 C.3 1 UNK1 0.0748 15 C14 5.3589 -5.6665 -6.1588 C.3 1 UNK1 0.0511 16 C15 6.2441 -6.8311 -6.5916 C.3 1 UNK1 0.0704 17 C16 5.4439 -7.9664 -7.2609 C.3 1 UNK1 0.0280 18 C17 3.9248 -7.7797 -7.1160 C.3 1 UNK1 0.1723 19 C18 3.1558 -8.8441 -7.9187 C.3 1 UNK1 0.0274 20 C19 1.7135 -8.5007 -8.3525 C.3 1 UNK1 0.0626 21 C20 0.7029 -8.1294 -7.2495 C.3 1 UNK1 0.0025 22 C21 0.7501 -6.6848 -6.8221 C.3 1 UNK1 0.0915 23 C22 0.7229 -6.1978 -5.3708 C.3 1 UNK1 0.1040 24 C23 0.8701 -7.1432 -4.2585 C.2 1 UNK1 -0.0464 25 C24 1.7010 -7.1399 -3.2069 C.2 1 UNK1 0.0211 26 C25 2.6958 -6.1250 -2.7934 C.2 1 UNK1 0.3320 27 O 3.8306 -6.4252 -2.4929 O.2 1 UNK1 -0.2456 28 O1 2.0487 -4.9652 -2.5088 O.3 1 UNK1 -0.4582 29 O2 -0.4575 -6.2402 -6.1834 O.3 1 UNK1 -0.3638 30 O3 1.1952 -9.6778 -8.9991 O.3 1 UNK1 -0.3915 31 O4 3.6330 -7.9314 -5.7358 O.3 1 UNK1 -0.3643 32 O5 3.5131 -6.5020 -7.5778 O.3 1 UNK1 -0.3446 33 O6 6.9835 -7.3399 -5.4851 O.3 1 UNK1 -0.3909 34 C26 6.0281 -4.3866 -5.6937 C.2 1 UNK1 0.0497 35 O7 5.5028 -3.6407 -4.8746 O.co2 1 UNK1 -0.5494 36 O8 7.1808 -4.0370 -6.2934 O.co2 1 UNK1 -0.5494 37 O9 4.6340 -4.0360 -10.7963 O.3 1 UNK1 -0.3411 38 C27 3.7938 -3.5898 -11.8732 C.3 1 UNK1 0.1913 39 C28 4.6570 -3.3003 -13.1253 C.3 1 UNK1 0.1506 40 C29 5.4332 -4.5674 -13.5624 C.3 1 UNK1 0.0359 41 C30 4.6765 -5.8429 -13.1264 C.3 1 UNK1 0.1258 42 C31 3.1669 -5.5586 -13.1516 C.3 1 UNK1 0.0902 43 C32 2.3288 -6.8003 -12.8912 C.3 1 UNK1 -0.0359 44 O10 2.7891 -4.5714 -12.1740 O.3 1 UNK1 -0.3428 45 O11 5.0643 -6.9228 -13.9716 O.3 1 UNK1 -0.3835 46 N 6.8499 -4.6543 -13.1257 N.4 1 UNK1 0.2246 47 O12 5.5452 -2.1874 -12.9817 O.3 1 UNK1 -0.3812 48 H 1.9553 -3.7610 0.5853 H 1 UNK1 0.0265 49 H1 1.5007 -5.3497 0.0175 H 1 UNK1 0.0265 50 H2 0.6455 -3.9386 -0.5575 H 1 UNK1 0.0265 51 H3 3.5546 -4.5599 -1.1336 H 1 UNK1 0.0734 52 H4 3.7125 -2.6446 -2.3655 H 1 UNK1 0.0343 53 H5 2.8495 -2.1569 -0.8854 H 1 UNK1 0.0343 54 H6 0.7358 -2.4952 -2.5053 H 1 UNK1 0.0573 55 H7 2.6986 -0.4761 -3.3462 H 1 UNK1 0.0614 56 H8 0.0390 -1.2586 -4.5656 H 1 UNK1 0.0617 57 H9 2.0718 0.4549 -5.7291 H 1 UNK1 0.0618 58 H10 0.2295 -1.3658 -7.2389 H 1 UNK1 0.0618 59 H11 2.9817 -0.6184 -7.8738 H 1 UNK1 0.0617 60 H12 1.4887 -3.0257 -8.9332 H 1 UNK1 0.0615 61 H13 4.3253 -2.2351 -8.8503 H 1 UNK1 0.0598 62 H14 3.0605 -4.8417 -9.7079 H 1 UNK1 0.0642 63 H15 5.7134 -4.1796 -8.3718 H 1 UNK1 0.0319 64 H16 5.3276 -5.7678 -9.0799 H 1 UNK1 0.0319 65 H17 3.7447 -4.5801 -6.8218 H 1 UNK1 0.0605 66 H18 4.9045 -6.0254 -5.2590 H 1 UNK1 0.0411 67 H19 6.9225 -6.4453 -7.3236 H 1 UNK1 0.0602 68 H20 5.7205 -8.8951 -6.8070 H 1 UNK1 0.0342 69 H21 5.6749 -7.9553 -8.3056 H 1 UNK1 0.0342 70 H22 3.1086 -9.7279 -7.3174 H 1 UNK1 0.0342 71 H23 3.7010 -8.9443 -8.8339 H 1 UNK1 0.0342 72 H24 1.8038 -7.6210 -8.9549 H 1 UNK1 0.0596 73 H25 0.9036 -8.7385 -6.3930 H 1 UNK1 0.0316 74 H26 -0.2713 -8.2946 -7.6599 H 1 UNK1 0.0316 75 H27 1.4023 -6.4422 -7.6350 H 1 UNK1 0.0626 76 H28 1.2494 -5.4571 -4.8059 H 1 UNK1 0.0667 77 H29 0.2241 -7.9473 -4.2915 H 1 UNK1 0.0601 78 H30 1.6378 -7.9681 -2.5944 H 1 UNK1 0.0686 79 H31 1.1582 -10.4074 -8.3610 H 1 UNK1 0.2098 80 H32 3.9209 -8.8088 -5.4390 H 1 UNK1 0.2128 81 H33 6.3703 -7.6902 -4.8201 H 1 UNK1 0.2098 82 H34 3.2996 -2.6894 -11.5733 H 1 UNK1 0.0939 83 H35 3.9659 -3.0217 -13.8932 H 1 UNK1 0.0702 84 H36 5.4787 -4.4860 -14.6283 H 1 UNK1 0.0904 85 H37 4.9247 -6.1264 -12.1249 H 1 UNK1 0.0677 86 H38 2.9741 -5.1980 -14.1404 H 1 UNK1 0.0622 87 H39 2.5222 -7.1602 -11.9023 H 1 UNK1 0.0255 88 H40 2.5832 -7.5580 -13.6026 H 1 UNK1 0.0255 89 H41 1.2912 -6.5565 -12.9855 H 1 UNK1 0.0255 90 H42 4.8548 -6.7036 -14.8930 H 1 UNK1 0.2102 91 H43 6.8881 -4.7350 -12.1096 H 1 UNK1 0.1999 92 H44 7.3483 -3.8141 -13.4191 H 1 UNK1 0.1999 93 H45 7.2864 -5.4735 -13.5485 H 1 UNK1 0.1999 94 H46 6.2000 -2.3830 -12.2933 H 1 UNK1 0.2103 @BOND 1 2 3 1 2 3 4 1 3 4 5 2 4 5 6 1 5 6 7 2 6 7 8 1 7 8 9 2 8 9 10 1 9 10 11 2 10 11 12 1 11 12 13 1 12 13 14 1 13 14 15 1 14 15 16 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 1 23 24 25 2 24 25 26 1 25 26 28 1 26 2 28 1 27 23 29 1 28 22 29 1 29 18 32 1 30 14 32 1 31 34 35 ar 32 34 36 ar 33 37 38 1 34 38 39 1 35 39 40 1 36 40 41 1 37 41 42 1 38 42 44 1 39 38 44 1 40 41 45 1 41 39 47 1 42 1 2 1 43 12 37 1 44 16 33 1 45 18 31 1 46 26 27 2 47 15 34 1 48 20 30 1 49 40 46 1 50 42 43 1 51 1 48 1 52 1 49 1 53 1 50 1 54 2 51 1 55 3 52 1 56 3 53 1 57 4 54 1 58 5 55 1 59 6 56 1 60 7 57 1 61 8 58 1 62 9 59 1 63 10 60 1 64 11 61 1 65 12 62 1 66 13 63 1 67 13 64 1 68 14 65 1 69 15 66 1 70 16 67 1 71 17 68 1 72 17 69 1 73 19 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 21 74 1 78 22 75 1 79 23 76 1 80 24 77 1 81 25 78 1 82 30 79 1 83 31 80 1 84 33 81 1 85 38 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 43 87 1 91 43 88 1 92 43 89 1 93 45 90 1 94 46 91 1 95 46 92 1 96 46 93 1 97 47 94 1 @MOLECULE FDBD02973 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0162 1.3449 0.0094 C.ar 1 UNK1 0.0312 2 C1 1.1849 2.0326 0.0017 C.ar 1 UNK1 0.1363 3 C2 2.3943 1.2858 -0.0139 C.ar 1 UNK1 0.2325 4 N 2.3395 -0.0351 -0.0205 N.ar 1 UNK1 -0.1569 5 C3 1.1685 -0.6726 -0.0127 C.ar 1 UNK1 0.3536 6 O 1.1551 -1.8916 -0.0191 O.2 1 UNK1 -0.2443 7 N1 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.2691 8 C4 -1.2604 -0.7472 0.0101 C.3 1 UNK1 0.1680 9 H -2.1017 -0.0634 0.1233 H 1 UNK1 0.0867 10 C5 -1.4080 -1.5708 -1.2885 C.3 1 UNK1 0.1286 11 H1 -0.4298 -1.7781 -1.7225 H 1 UNK1 0.0665 12 C6 -2.0842 -2.8812 -0.8271 C.3 1 UNK1 0.1137 13 H2 -1.4403 -3.7363 -1.0330 H 1 UNK1 0.0647 14 C7 -2.2652 -2.6943 0.6956 C.3 1 UNK1 0.1182 15 H3 -3.2616 -2.3105 0.9150 H 1 UNK1 0.0648 16 C8 -2.0329 -4.0184 1.4261 C.3 1 UNK1 0.1493 17 H4 -2.6887 -4.7830 1.0098 H 1 UNK1 0.0642 18 C9 -0.5965 -4.4411 1.2552 C.2 1 UNK1 0.3279 19 O1 0.1104 -4.5849 2.2244 O.2 1 UNK1 -0.2488 20 O2 -0.1024 -4.6578 0.0261 O.3 1 UNK1 -0.4793 21 N2 -2.3253 -3.8476 2.8515 N.am 1 UNK1 -0.2989 22 C10 -2.6844 -4.9108 3.5978 C.2 1 UNK1 0.2332 23 O3 -2.7655 -6.0090 3.0895 O.2 1 UNK1 -0.2740 24 C11 -2.9852 -4.7351 5.0640 C.3 1 UNK1 0.1110 25 H5 -2.2716 -4.0361 5.5001 H 1 UNK1 0.0581 26 C12 -4.4037 -4.1867 5.2315 C.3 1 UNK1 0.1077 27 H6 -4.4830 -3.2241 4.7264 H 1 UNK1 0.0641 28 C13 -4.7091 -4.0083 6.7200 C.3 1 UNK1 0.1169 29 H7 -4.0533 -3.2437 7.1364 H 1 UNK1 0.0654 30 C14 -6.1674 -3.5792 6.8936 C.3 1 UNK1 0.1223 31 O4 -6.4250 -3.2955 8.2942 O.3 1 UNK1 -0.4478 32 C15 -7.6709 -2.9021 8.6190 C.2 1 UNK1 0.3977 33 O5 -8.5198 -2.7985 7.7558 O.2 1 UNK1 -0.2267 34 N3 -7.9766 -2.6230 9.9017 N.am 1 UNK1 -0.2950 35 O6 -4.4920 -5.2450 7.4024 O.3 1 UNK1 -0.3858 36 O7 -5.3393 -5.1032 4.6598 O.3 1 UNK1 -0.3871 37 N4 -2.8782 -6.0325 5.7447 N.3 1 UNK1 -0.3178 38 O8 -1.2612 -1.7255 1.0725 O.3 1 UNK1 -0.3455 39 O9 -3.3508 -3.0438 -1.4685 O.3 1 UNK1 -0.3864 40 O10 -2.2351 -0.8811 -2.2277 O.3 1 UNK1 -0.3847 41 O11 3.5866 1.9189 -0.0223 O.3 1 UNK1 -0.4917 42 C16 1.2094 3.5040 0.0088 C.2 1 UNK1 0.3434 43 O12 0.1671 4.1290 0.0218 O.2 1 UNK1 -0.2449 44 O13 2.3876 4.1584 0.0011 O.3 1 UNK1 -0.4770 45 H8 -0.9541 1.8802 0.0257 H 1 UNK1 0.0821 46 H9 0.8243 -4.9274 -0.0333 H 1 UNK1 0.2951 47 H10 -2.2604 -2.9693 3.2580 H 1 UNK1 0.1496 48 H11 -6.3556 -2.6839 6.3010 H 1 UNK1 0.0725 49 H12 -6.8246 -4.3816 6.5586 H 1 UNK1 0.0725 50 H13 -7.2989 -2.7057 10.5908 H 1 UNK1 0.1482 51 H14 -8.8742 -2.3396 10.1357 H 1 UNK1 0.1482 52 H15 -5.0435 -5.9724 7.0831 H 1 UNK1 0.2100 53 H16 -5.3241 -5.9826 5.0615 H 1 UNK1 0.2100 54 H17 -3.5303 -6.6984 5.3582 H 1 UNK1 0.1190 55 H18 -1.9339 -6.3855 5.7038 H 1 UNK1 0.1190 56 H19 -3.2986 -3.1063 -2.4320 H 1 UNK1 0.2100 57 H20 -2.3615 -1.3536 -3.0618 H 1 UNK1 0.2101 58 H21 4.3482 1.3231 -0.0328 H 1 UNK1 0.2938 59 H22 2.3531 5.1247 0.0063 H 1 UNK1 0.2954 @BOND 1 1 7 ar 2 1 2 ar 3 1 45 1 4 2 3 ar 5 2 42 1 6 3 4 ar 7 3 41 1 8 4 5 ar 9 5 6 2 10 5 7 ar 11 7 8 1 12 8 9 1 13 8 38 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 40 1 18 12 13 1 19 12 14 1 20 12 39 1 21 14 15 1 22 14 16 1 23 14 38 1 24 16 17 1 25 16 18 1 26 16 21 1 27 18 19 2 28 18 20 1 29 20 46 1 30 21 22 am 31 21 47 1 32 22 23 2 33 22 24 1 34 24 25 1 35 24 26 1 36 24 37 1 37 26 27 1 38 26 28 1 39 26 36 1 40 28 29 1 41 28 30 1 42 28 35 1 43 30 31 1 44 30 48 1 45 30 49 1 46 31 32 1 47 32 33 2 48 32 34 am 49 34 50 1 50 34 51 1 51 35 52 1 52 36 53 1 53 37 54 1 54 37 55 1 55 39 56 1 56 40 57 1 57 41 58 1 58 42 43 2 59 42 44 1 60 44 59 1 @MOLECULE FDBD02974 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4141 2.4691 -1.9343 C.3 1 UNK1 -0.0354 2 C1 0.7846 1.0746 -1.9422 C.3 1 UNK1 0.0969 3 C2 1.5893 0.1418 -2.8679 C.3 1 UNK1 0.1770 4 C3 0.6932 -0.4575 -3.9210 C.2 1 UNK1 0.1570 5 O -0.4757 -0.1569 -3.9614 O.2 1 UNK1 -0.2978 6 C4 2.1263 -0.9601 -1.9224 C.3 1 UNK1 0.1501 7 C5 2.0447 -0.2680 -0.5379 C.3 1 UNK1 0.1895 8 O1 0.8280 0.5113 -0.6205 O.3 1 UNK1 -0.3423 9 O2 1.9526 -1.2398 0.5058 O.3 1 UNK1 -0.3392 10 C6 1.9826 -0.6838 1.8219 C.3 1 UNK1 0.1258 11 C7 3.0287 -1.4189 2.6623 C.3 1 UNK1 0.1333 12 C8 3.0608 -0.8237 4.0714 C.3 1 UNK1 0.1266 13 C9 1.6844 -0.9775 4.7215 C.3 1 UNK1 0.1329 14 C10 0.6383 -0.2424 3.8811 C.3 1 UNK1 0.1193 15 C11 0.6062 -0.8377 2.4720 C.3 1 UNK1 0.1138 16 O3 -0.3708 -0.1511 1.6870 O.3 1 UNK1 -0.3864 17 O4 -0.6472 -0.3861 4.4883 O.3 1 UNK1 -0.3856 18 N 1.7151 -0.4076 6.0708 N.pl3 1 UNK1 -0.2682 19 C12 0.8295 -0.8506 7.0245 C.cat 1 UNK1 0.3766 20 N1 -0.0374 -1.7778 6.7283 N.pl3 1 UNK1 -0.1298 21 N2 0.8584 -0.3157 8.2907 N.pl3 1 UNK1 -0.2893 22 O5 4.0378 -1.5102 4.8564 O.3 1 UNK1 -0.3847 23 N3 4.3466 -1.2716 2.0398 N.pl3 1 UNK1 -0.2682 24 C13 5.3157 -2.2242 2.2484 C.cat 1 UNK1 0.3766 25 N4 6.5224 -2.0371 1.7923 N.pl3 1 UNK1 -0.1298 26 N5 5.0121 -3.3742 2.9379 N.pl3 1 UNK1 -0.2893 27 O6 3.4769 -1.2964 -2.2464 O.3 1 UNK1 -0.3346 28 C14 3.6002 -2.2728 -3.2825 C.3 1 UNK1 0.2060 29 C15 5.0623 -2.3634 -3.7272 C.3 1 UNK1 0.0582 30 C16 5.9193 -2.8285 -2.5458 C.3 1 UNK1 0.1305 31 C17 5.3824 -4.1696 -2.0365 C.3 1 UNK1 0.1147 32 C18 3.9079 -4.0092 -1.6571 C.3 1 UNK1 0.1132 33 C19 3.3480 -5.3589 -1.2036 C.3 1 UNK1 0.0730 34 O7 1.9918 -5.1953 -0.7840 O.3 1 UNK1 -0.3924 35 O8 3.1730 -3.5450 -2.7916 O.3 1 UNK1 -0.3381 36 O9 6.1301 -4.5788 -0.8895 O.3 1 UNK1 -0.3864 37 O10 7.2747 -2.9845 -2.9706 O.3 1 UNK1 -0.3834 38 N6 5.5210 -1.0427 -4.1781 N.4 1 UNK1 0.2325 39 C20 5.1726 -0.8173 -5.5873 C.3 1 UNK1 -0.0443 40 O11 2.6694 0.8518 -3.4771 O.3 1 UNK1 -0.3763 41 H 0.8506 3.1111 -1.2899 H 1 UNK1 0.0256 42 H1 1.4102 2.8678 -2.9272 H 1 UNK1 0.0256 43 H2 2.4217 2.4036 -1.5802 H 1 UNK1 0.0256 44 H3 -0.2261 1.1646 -2.2819 H 1 UNK1 0.0628 45 H4 1.0785 -1.1247 -4.6076 H 1 UNK1 0.1059 46 H5 1.5826 -1.8800 -1.9780 H 1 UNK1 0.0682 47 H6 2.9063 0.3263 -0.3156 H 1 UNK1 0.0938 48 H7 2.2361 0.3542 1.7650 H 1 UNK1 0.0659 49 H8 2.7752 -2.4569 2.7192 H 1 UNK1 0.0746 50 H9 3.3143 0.2143 4.0144 H 1 UNK1 0.0665 51 H10 1.4309 -2.0155 4.7784 H 1 UNK1 0.0746 52 H11 0.8918 0.7956 3.8241 H 1 UNK1 0.0656 53 H12 0.3527 -1.8757 2.5290 H 1 UNK1 0.0647 54 H13 -0.1410 0.7899 1.6354 H 1 UNK1 0.2100 55 H14 -0.8770 -1.3271 4.5400 H 1 UNK1 0.2100 56 H15 2.3699 0.2926 6.2946 H 1 UNK1 0.2583 57 H16 -0.0581 -2.1608 5.8216 H 1 UNK1 0.3062 58 H17 1.5132 0.3846 8.5144 H 1 UNK1 0.2546 59 H18 0.2243 -0.6330 8.9737 H 1 UNK1 0.2546 60 H19 3.8080 -2.4512 4.9081 H 1 UNK1 0.2101 61 H20 4.5383 -0.4905 1.4721 H 1 UNK1 0.2583 62 H21 6.7398 -1.2136 1.2985 H 1 UNK1 0.3062 63 H22 4.1007 -3.5155 3.2824 H 1 UNK1 0.2546 64 H23 5.7061 -4.0564 3.0872 H 1 UNK1 0.2546 65 H24 2.9908 -1.9881 -4.1147 H 1 UNK1 0.0970 66 H25 5.1512 -3.0620 -4.5327 H 1 UNK1 0.0928 67 H26 5.8782 -2.1023 -1.7610 H 1 UNK1 0.0679 68 H27 5.4778 -4.9103 -2.8028 H 1 UNK1 0.0648 69 H28 3.8191 -3.3009 -0.8600 H 1 UNK1 0.0647 70 H29 3.9314 -5.7310 -0.3875 H 1 UNK1 0.0584 71 H30 3.3885 -6.0532 -2.0167 H 1 UNK1 0.0584 72 H31 1.9551 -4.5659 -0.0469 H 1 UNK1 0.2095 73 H32 6.0457 -3.9092 -0.1927 H 1 UNK1 0.2100 74 H33 7.3168 -3.6422 -3.6823 H 1 UNK1 0.2102 75 H34 6.5339 -0.9872 -4.0719 H 1 UNK1 0.2016 76 H35 5.0628 -0.3287 -3.6118 H 1 UNK1 0.2016 77 H36 5.6466 -1.5596 -6.1950 H 1 UNK1 0.0777 78 H37 5.5061 0.1545 -5.8861 H 1 UNK1 0.0777 79 H38 4.1113 -0.8827 -5.7072 H 1 UNK1 0.0777 80 H39 2.3150 1.5371 -4.0651 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 40 1 7 4 5 2 8 6 7 1 9 6 27 1 10 7 8 1 11 7 9 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 1 16 11 23 1 17 12 13 1 18 12 22 1 19 13 14 1 20 13 18 1 21 14 15 1 22 14 17 1 23 15 16 1 24 18 19 1 25 19 20 2 26 19 21 1 27 23 24 1 28 24 25 2 29 24 26 1 30 27 28 1 31 28 35 1 32 28 29 1 33 29 30 1 34 29 38 1 35 30 31 1 36 30 37 1 37 31 32 1 38 31 36 1 39 32 33 1 40 32 35 1 41 33 34 1 42 38 39 1 43 1 41 1 44 1 42 1 45 1 43 1 46 2 44 1 47 4 45 1 48 6 46 1 49 7 47 1 50 10 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 23 61 1 64 25 62 1 65 26 63 1 66 26 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 33 71 1 74 34 72 1 75 36 73 1 76 37 74 1 77 38 75 1 78 38 76 1 79 39 77 1 80 39 78 1 81 39 79 1 82 40 80 1 @MOLECULE FDBD02975 70 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6042 0.0690 -0.9747 C.2 1 UNK1 -0.0300 2 C1 1.8394 0.2744 -1.3030 C.2 1 UNK1 -0.0124 3 C2 2.1154 1.0334 -2.5753 C.3 1 UNK1 0.0679 4 O 0.8782 1.3914 -3.1944 O.3 1 UNK1 -0.3906 5 C3 3.0135 -0.1957 -0.4953 C.3 1 UNK1 0.1070 6 C4 2.5740 -1.2790 0.4921 C.3 1 UNK1 0.1163 7 C5 1.3357 -0.7760 1.2448 C.3 1 UNK1 0.1297 8 C6 0.1738 -0.6773 0.2541 C.3 1 UNK1 0.0260 9 N -0.9455 0.0342 0.8857 N.4 1 UNK1 0.2380 10 C7 -2.2268 -0.3632 0.2870 C.3 1 UNK1 0.0075 11 C8 -2.7422 -1.6273 0.9778 C.3 1 UNK1 0.0002 12 C9 -2.9407 -1.3486 2.4691 C.3 1 UNK1 0.0162 13 C10 -3.4562 -2.6127 3.1599 C.3 1 UNK1 0.0497 14 O1 -2.4540 -3.6297 3.1019 O.3 1 UNK1 -0.3946 15 C11 -3.9582 -0.2198 2.6460 C.3 1 UNK1 0.0953 16 C12 -3.4427 1.0443 1.9551 C.3 1 UNK1 0.1128 17 C13 -3.2442 0.7657 0.4639 C.3 1 UNK1 0.1257 18 O2 -2.7628 1.9463 -0.1814 O.3 1 UNK1 -0.3835 19 O3 -4.3930 2.0987 2.1203 O.3 1 UNK1 -0.3864 20 O4 -4.1436 0.0405 4.0388 O.3 1 UNK1 -0.3424 21 C14 -5.3263 -0.5450 4.5871 C.3 1 UNK1 0.1883 22 C15 -5.3307 -0.3590 6.1067 C.3 1 UNK1 0.1341 23 C16 -6.6289 -0.9354 6.6800 C.3 1 UNK1 0.1141 24 C17 -7.8209 -0.2481 6.0068 C.3 1 UNK1 0.1119 25 C18 -7.7203 -0.4383 4.4910 C.3 1 UNK1 0.1130 26 C19 -8.8750 0.2962 3.8069 C.3 1 UNK1 0.0730 27 O5 -8.8487 0.0233 2.4044 O.3 1 UNK1 -0.3924 28 O6 -6.4767 0.0914 4.0271 O.3 1 UNK1 -0.3405 29 O7 -9.0374 -0.8277 6.4823 O.3 1 UNK1 -0.3865 30 O8 -6.6740 -0.7025 8.0892 O.3 1 UNK1 -0.3864 31 O9 -4.2116 -1.0425 6.6746 O.3 1 UNK1 -0.3841 32 O10 1.6043 0.5106 1.8057 O.3 1 UNK1 -0.3832 33 O11 2.2552 -2.4766 -0.2192 O.3 1 UNK1 -0.3861 34 O12 3.5623 0.9072 0.2289 O.3 1 UNK1 -0.3848 35 H -0.1302 0.4416 -1.5966 H 1 UNK1 0.0630 36 H1 2.6828 0.4180 -3.2418 H 1 UNK1 0.0605 37 H2 2.6704 1.9197 -2.3486 H 1 UNK1 0.0605 38 H3 0.3751 0.5879 -3.3999 H 1 UNK1 0.2098 39 H4 3.7511 -0.6015 -1.1557 H 1 UNK1 0.0668 40 H5 3.3625 -1.4888 1.1843 H 1 UNK1 0.0651 41 H6 1.0855 -1.4517 2.0358 H 1 UNK1 0.0681 42 H7 -0.1320 -1.6642 -0.0242 H 1 UNK1 0.0924 43 H8 -0.8159 1.0381 0.7603 H 1 UNK1 0.2024 44 H9 -0.9629 -0.2027 1.8776 H 1 UNK1 0.2024 45 H10 -2.0881 -0.5581 -0.7559 H 1 UNK1 0.0877 46 H11 -2.0306 -2.4167 0.8541 H 1 UNK1 0.0325 47 H12 -3.6754 -1.9168 0.5417 H 1 UNK1 0.0325 48 H13 -2.0075 -1.0591 2.9052 H 1 UNK1 0.0351 49 H14 -4.3405 -2.9547 2.6640 H 1 UNK1 0.0561 50 H15 -3.6828 -2.3932 4.1823 H 1 UNK1 0.0561 51 H16 -2.2485 -3.8287 2.1750 H 1 UNK1 0.2094 52 H17 -4.8915 -0.5093 2.2100 H 1 UNK1 0.0627 53 H18 -2.5094 1.3337 2.3912 H 1 UNK1 0.0647 54 H19 -4.1775 0.4763 0.0278 H 1 UNK1 0.0677 55 H20 -1.9167 2.2087 0.2139 H 1 UNK1 0.2102 56 H21 -5.2390 1.8363 1.7250 H 1 UNK1 0.2100 57 H22 -5.3474 -1.5893 4.3550 H 1 UNK1 0.0938 58 H23 -5.2650 0.6826 6.3424 H 1 UNK1 0.0671 59 H24 -6.6692 -1.9887 6.4962 H 1 UNK1 0.0648 60 H25 -7.8129 0.7963 6.2393 H 1 UNK1 0.0647 61 H26 -7.7735 -1.4811 4.2575 H 1 UNK1 0.0647 62 H27 -8.7729 1.3492 3.9674 H 1 UNK1 0.0584 63 H28 -9.8043 -0.0387 4.2181 H 1 UNK1 0.0584 64 H29 -8.0062 0.3269 2.0317 H 1 UNK1 0.2095 65 H30 -9.0478 -1.7748 6.2730 H 1 UNK1 0.2100 66 H31 -6.6377 0.2516 8.2606 H 1 UNK1 0.2100 67 H32 -4.2682 -1.9874 6.4626 H 1 UNK1 0.2101 68 H33 1.8325 1.1314 1.0962 H 1 UNK1 0.2102 69 H34 1.5406 -2.2974 -0.8502 H 1 UNK1 0.2100 70 H35 2.8886 1.2698 0.8252 H 1 UNK1 0.2103 @BOND 1 1 8 1 2 1 2 2 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 34 1 8 6 7 1 9 6 33 1 10 7 8 1 11 7 32 1 12 8 9 1 13 9 10 1 14 10 17 1 15 10 11 1 16 11 12 1 17 12 13 1 18 12 15 1 19 13 14 1 20 15 16 1 21 15 20 1 22 16 17 1 23 16 19 1 24 17 18 1 25 20 21 1 26 21 28 1 27 21 22 1 28 22 23 1 29 22 31 1 30 23 24 1 31 23 30 1 32 24 25 1 33 24 29 1 34 25 26 1 35 25 28 1 36 26 27 1 37 1 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 6 40 1 43 7 41 1 44 8 42 1 45 9 43 1 46 9 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 13 49 1 52 13 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 19 56 1 59 21 57 1 60 22 58 1 61 23 59 1 62 24 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 27 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 34 70 1 @MOLECULE FDBD02976 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5385 -2.7636 2.5715 C.3 1 UNK1 0.1072 2 O -2.4327 -2.8007 1.6671 O.2 1 UNK1 -0.3965 3 N -2.5780 -1.9500 0.5445 N.2 1 UNK1 -0.0792 4 C1 -1.5983 -1.8188 -0.3046 C.2 1 UNK1 0.1774 5 C2 -0.2985 -2.4773 -0.0427 C.ar 1 UNK1 0.0512 6 C3 -0.2092 -3.8689 -0.0230 C.ar 1 UNK1 -0.0488 7 C4 1.0044 -4.4771 0.2215 C.ar 1 UNK1 -0.0609 8 C5 2.1355 -3.7115 0.4483 C.ar 1 UNK1 -0.0582 9 C6 2.0595 -2.3322 0.4313 C.ar 1 UNK1 -0.0186 10 C7 0.8481 -1.7063 0.1807 C.ar 1 UNK1 0.1399 11 O1 0.7720 -0.3508 0.1637 O.3 1 UNK1 -0.4348 12 C8 0.3805 0.2792 1.2988 C.ar 1 UNK1 0.2634 13 C9 0.1897 1.6579 1.3114 C.ar 1 UNK1 0.2464 14 C10 -0.2129 2.2566 2.5014 C.ar 1 UNK1 0.2634 15 N1 -0.3995 1.4955 3.5757 N.ar 1 UNK1 -0.1984 16 C11 -0.2083 0.1931 3.5232 C.ar 1 UNK1 0.1237 17 N2 0.1678 -0.4117 2.4146 N.ar 1 UNK1 -0.1984 18 O2 -0.4116 3.5964 2.5645 O.3 1 UNK1 -0.4340 19 C12 -0.6842 4.1445 3.7781 C.ar 1 UNK1 0.1487 20 C13 -1.9984 4.3796 4.1551 C.ar 1 UNK1 -0.0178 21 C14 -2.2729 4.9364 5.3892 C.ar 1 UNK1 -0.0582 22 C15 -1.2394 5.2596 6.2491 C.ar 1 UNK1 -0.0602 23 C16 0.0715 5.0272 5.8765 C.ar 1 UNK1 -0.0398 24 C17 0.3518 4.4649 4.6450 C.ar 1 UNK1 0.0832 25 Cl 1.9980 4.1731 4.1772 Cl 1 UNK1 -0.0797 26 F 0.3905 2.3956 0.1976 F 1 UNK1 -0.1942 27 C18 -1.7851 -1.0120 -1.5304 C.2 1 UNK1 0.2809 28 N3 -0.8354 -0.9774 -2.4032 N.2 1 UNK1 -0.0434 29 O3 -0.9291 -0.2255 -3.5961 O.2 1 UNK1 -0.3874 30 C19 -2.2653 0.1500 -3.9474 C.3 1 UNK1 0.1518 31 C20 -2.9540 0.6969 -2.6887 C.3 1 UNK1 0.1278 32 O4 -2.9481 -0.3408 -1.6991 O.2 1 UNK1 -0.4694 33 H -3.3536 -3.4294 3.3884 H 1 UNK1 0.0687 34 H1 -4.4282 -3.0656 2.0596 H 1 UNK1 0.0687 35 H2 -3.6616 -1.7680 2.9437 H 1 UNK1 0.0687 36 H3 -1.0502 -4.4430 -0.1912 H 1 UNK1 0.0625 37 H4 1.0696 -5.5069 0.2354 H 1 UNK1 0.0618 38 H5 3.0400 -4.1736 0.6310 H 1 UNK1 0.0619 39 H6 2.9054 -1.7672 0.6053 H 1 UNK1 0.0654 40 H7 -0.3574 -0.3699 4.3752 H 1 UNK1 0.1049 41 H8 -2.7704 4.1387 3.5141 H 1 UNK1 0.0655 42 H9 -3.2505 5.1114 5.6697 H 1 UNK1 0.0619 43 H10 -1.4470 5.6751 7.1707 H 1 UNK1 0.0618 44 H11 0.8414 5.2736 6.5181 H 1 UNK1 0.0633 45 H12 -2.7983 -0.7038 -4.3104 H 1 UNK1 0.0758 46 H13 -2.2511 0.8949 -4.7154 H 1 UNK1 0.0758 47 H14 -3.9613 0.9760 -2.9173 H 1 UNK1 0.0732 48 H15 -2.4380 1.5614 -2.3264 H 1 UNK1 0.0732 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 27 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 13 26 1 18 14 15 ar 19 14 18 1 20 15 16 ar 21 16 17 ar 22 18 19 1 23 19 24 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 24 25 1 30 27 32 1 31 27 28 2 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 1 33 1 37 1 34 1 38 1 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 16 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 30 45 1 49 30 46 1 50 31 47 1 51 31 48 1 @MOLECULE FDBD02977 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2736 1.1586 0.1002 C.3 1 UNK1 0.0780 2 O -0.1926 -0.2862 0.2200 O.2 1 UNK1 -0.5019 3 C1 0.3518 -0.9562 -0.8145 C.2 1 UNK1 0.0938 4 C2 0.4576 -2.3078 -0.7669 C.2 1 UNK1 0.0413 5 C3 -0.0260 -3.0479 0.4239 C.ar 1 UNK1 0.0293 6 C4 -1.3917 -3.2326 0.6259 C.ar 1 UNK1 -0.0504 7 C5 -1.8368 -3.9222 1.7359 C.ar 1 UNK1 -0.0610 8 C6 -0.9308 -4.4307 2.6496 C.ar 1 UNK1 -0.0582 9 C7 0.4267 -4.2526 2.4589 C.ar 1 UNK1 -0.0187 10 C8 0.8873 -3.5684 1.3459 C.ar 1 UNK1 0.1382 11 O1 2.2217 -3.3927 1.1574 O.3 1 UNK1 -0.4372 12 C9 2.7856 -2.2522 1.6247 C.ar 1 UNK1 0.2270 13 C10 4.1562 -2.0457 1.5124 C.ar 1 UNK1 0.0623 14 C11 4.6865 -0.8599 2.0070 C.ar 1 UNK1 0.2270 15 N 3.8703 0.0289 2.5663 N.ar 1 UNK1 -0.2009 16 C12 2.5765 -0.2032 2.6543 C.ar 1 UNK1 0.1236 17 N1 2.0354 -1.3124 2.1923 N.ar 1 UNK1 -0.2009 18 O2 6.0166 -0.6130 1.9211 O.3 1 UNK1 -0.4365 19 C13 6.4668 0.6012 2.3272 C.ar 1 UNK1 0.1476 20 C14 6.6951 1.6053 1.3988 C.ar 1 UNK1 -0.0180 21 C15 7.1529 2.8406 1.8134 C.ar 1 UNK1 -0.0582 22 C16 7.3876 3.0864 3.1562 C.ar 1 UNK1 -0.0603 23 C17 7.1665 2.0996 4.0927 C.ar 1 UNK1 -0.0408 24 C18 6.6976 0.8475 3.6877 C.ar 1 UNK1 0.0940 25 C19 6.4653 -0.1822 4.6554 C.1 1 UNK1 0.1028 26 N2 6.2810 -0.9989 5.4231 N.1 1 UNK1 -0.1907 27 C20 1.0499 -3.0369 -1.8927 C.2 1 UNK1 0.0273 28 O3 1.4464 -2.4300 -2.8691 O.3 1 UNK1 -0.8003 29 O4 1.1551 -4.3807 -1.8453 O.2 1 UNK1 -0.5147 30 C21 1.7518 -5.0361 -2.9954 C.3 1 UNK1 0.0766 31 H -0.7223 1.5650 0.9825 H 1 UNK1 0.0660 32 H1 -0.8684 1.4130 -0.7521 H 1 UNK1 0.0660 33 H2 0.7102 1.5624 -0.0181 H 1 UNK1 0.0660 34 H3 0.6883 -0.4411 -1.6431 H 1 UNK1 0.1030 35 H4 -2.0702 -2.8543 -0.0535 H 1 UNK1 0.0625 36 H5 -2.8488 -4.0589 1.8847 H 1 UNK1 0.0618 37 H6 -1.2700 -4.9453 3.4773 H 1 UNK1 0.0619 38 H7 1.0977 -4.6297 3.1464 H 1 UNK1 0.0654 39 H8 4.7640 -2.7547 1.0731 H 1 UNK1 0.0725 40 H9 1.9694 0.5038 3.0977 H 1 UNK1 0.1049 41 H10 6.5227 1.4294 0.3966 H 1 UNK1 0.0655 42 H11 7.3211 3.5849 1.1186 H 1 UNK1 0.0619 43 H12 7.7295 4.0125 3.4568 H 1 UNK1 0.0618 44 H13 7.3471 2.2854 5.0916 H 1 UNK1 0.0632 45 H14 1.7755 -6.0931 -2.8310 H 1 UNK1 0.0659 46 H15 2.7491 -4.6743 -3.1344 H 1 UNK1 0.0659 47 H16 1.1705 -4.8238 -3.8683 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 0 4 4 5 1 5 4 27 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 18 1 19 15 16 ar 20 16 17 ar 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 1 29 25 26 3 30 27 28 0 31 27 29 1 32 29 30 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 13 39 1 42 16 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE FDBD02978 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0766 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.5147 3 C1 0.6211 -0.6137 1.0336 C.2 1 UNK1 0.0272 4 O1 1.1304 0.0508 1.9157 O.3 1 UNK1 -0.8003 5 C2 0.6799 -2.0775 1.0916 C.2 1 UNK1 0.0383 6 C3 1.3026 -2.6908 2.1294 C.2 1 UNK1 0.0975 7 O2 1.8668 -1.9549 3.1063 O.2 1 UNK1 -0.4686 8 C4 2.5157 -2.6781 4.1853 C.3 1 UNK1 0.2290 9 F 3.7385 -3.1879 3.7358 F 1 UNK1 -0.2043 10 C5 0.0588 -2.8879 0.0160 C.ar 1 UNK1 -0.0067 11 C6 -1.3274 -3.0210 -0.0479 C.ar 1 UNK1 -0.0535 12 C7 -1.8998 -3.7762 -1.0509 C.ar 1 UNK1 -0.0612 13 C8 -1.1008 -4.4007 -1.9920 C.ar 1 UNK1 -0.0614 14 C9 0.2751 -4.2721 -1.9336 C.ar 1 UNK1 -0.0548 15 C10 0.8584 -3.5144 -0.9381 C.ar 1 UNK1 -0.0025 16 C11 2.3576 -3.3748 -0.8760 C.3 1 UNK1 0.1169 17 O3 2.9495 -4.1130 -1.9470 O.3 1 UNK1 -0.4706 18 C12 4.3036 -4.0916 -2.0355 C.ar 1 UNK1 0.2354 19 C13 4.9371 -4.7859 -3.0593 C.ar 1 UNK1 0.1038 20 C14 6.3195 -4.7565 -3.1391 C.ar 1 UNK1 -0.0169 21 C15 7.0224 -4.0299 -2.1872 C.ar 1 UNK1 0.0793 22 C16 6.3259 -3.3628 -1.1958 C.ar 1 UNK1 0.1513 23 Cl 7.1959 -2.4519 -0.0013 Cl 1 UNK1 -0.0603 24 N 5.0067 -3.4060 -1.1500 N.ar 1 UNK1 -0.1985 25 Cl1 8.7562 -3.9601 -2.2404 Cl 1 UNK1 -0.0804 26 Cl2 4.0080 -5.6787 -4.2225 Cl 1 UNK1 -0.0780 27 H -0.5351 1.8023 -0.8569 H 1 UNK1 0.0659 28 H1 0.9862 1.8182 0.0024 H 1 UNK1 0.0659 29 H2 -0.5184 1.7929 0.8903 H 1 UNK1 0.0659 30 H3 1.3439 -3.7212 2.1703 H 1 UNK1 0.1031 31 H4 1.8879 -3.4845 4.5023 H 1 UNK1 0.1069 32 H5 2.6864 -2.0147 5.0073 H 1 UNK1 0.1069 33 H6 -1.9243 -2.5556 0.6536 H 1 UNK1 0.0624 34 H7 -2.9259 -3.8754 -1.0991 H 1 UNK1 0.0618 35 H8 -1.5331 -4.9646 -2.7404 H 1 UNK1 0.0618 36 H9 0.8667 -4.7435 -2.6356 H 1 UNK1 0.0622 37 H10 2.7129 -3.7556 0.0587 H 1 UNK1 0.0748 38 H11 2.6237 -2.3422 -0.9647 H 1 UNK1 0.0748 39 H12 6.8158 -5.2630 -3.8889 H 1 UNK1 0.0649 @BOND 1 1 2 1 2 2 3 1 3 3 4 0 4 3 5 2 5 5 6 0 6 5 10 1 7 6 7 2 8 7 8 1 9 8 9 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 1 17 16 17 1 18 17 18 1 19 18 24 ar 20 18 19 ar 21 19 20 ar 22 19 26 1 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 1 27 22 24 ar 28 1 27 1 29 1 28 1 30 1 29 1 31 6 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 20 39 1 @MOLECULE FDBD02979 61 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0556 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0489 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 -0.0151 5 C4 1.4443 -2.5133 -2.5051 C.2 1 UNK1 0.0978 6 C5 0.7405 -2.7383 -3.6450 C.2 1 UNK1 -0.0192 7 C6 -0.7480 -2.5082 -3.6937 C.3 1 UNK1 -0.0382 8 C7 1.4676 -3.2101 -4.8253 C.ar 1 UNK1 0.0743 9 C8 0.8009 -3.4601 -6.0303 C.ar 1 UNK1 -0.0422 10 C9 1.5028 -3.8989 -7.1152 C.ar 1 UNK1 -0.0188 11 C10 2.8793 -4.1002 -7.0312 C.ar 1 UNK1 0.1297 12 C11 3.5550 -3.8583 -5.8465 C.ar 1 UNK1 0.0763 13 C12 2.8575 -3.4111 -4.7345 C.ar 1 UNK1 0.2776 14 O 3.4971 -3.1687 -3.5703 O.3 1 UNK1 -0.5178 15 C13 2.8375 -2.7302 -2.4867 C.2 1 UNK1 0.4847 16 O1 3.4564 -2.5247 -1.4580 O.2 1 UNK1 -0.1907 17 O2 3.5634 -4.5375 -8.1191 O.3 1 UNK1 -0.4871 18 C14 2.8085 -4.7689 -9.3102 C.3 1 UNK1 0.1152 19 C15 3.7291 -5.2466 -10.4035 C.ar 1 UNK1 -0.0025 20 C16 5.0779 -5.4001 -10.1538 C.ar 1 UNK1 -0.0548 21 C17 5.9239 -5.8389 -11.1561 C.ar 1 UNK1 -0.0614 22 C18 5.4242 -6.1265 -12.4138 C.ar 1 UNK1 -0.0612 23 C19 4.0777 -5.9764 -12.6750 C.ar 1 UNK1 -0.0535 24 C20 3.2193 -5.5399 -11.6670 C.ar 1 UNK1 -0.0067 25 C21 1.7710 -5.3771 -11.9414 C.2 1 UNK1 0.0382 26 C22 0.9724 -6.4694 -12.0413 C.2 1 UNK1 0.0937 27 O3 1.4951 -7.7018 -11.8912 O.2 1 UNK1 -0.5019 28 C23 0.5818 -8.8242 -12.0110 C.3 1 UNK1 0.0780 29 C24 1.2021 -4.0357 -12.1047 C.2 1 UNK1 0.0272 30 O4 0.0144 -3.9022 -12.3297 O.3 1 UNK1 -0.8003 31 O5 1.9959 -2.9499 -12.0054 O.2 1 UNK1 -0.5147 32 C25 1.3646 -1.6538 -12.1783 C.3 1 UNK1 0.0766 33 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 34 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 35 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 36 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 37 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 38 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0268 39 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0268 40 H7 -0.2648 -2.3977 -1.2575 H 1 UNK1 0.0317 41 H8 1.2566 -2.3817 -0.3984 H 1 UNK1 0.0317 42 H9 -1.0876 -2.1671 -2.7381 H 1 UNK1 0.0278 43 H10 -1.2425 -3.4240 -3.9420 H 1 UNK1 0.0278 44 H11 -0.9707 -1.7701 -4.4356 H 1 UNK1 0.0278 45 H12 -0.2183 -3.3130 -6.0981 H 1 UNK1 0.0628 46 H13 1.0111 -4.0829 -8.0037 H 1 UNK1 0.0654 47 H14 4.5743 -4.0104 -5.7916 H 1 UNK1 0.0746 48 H15 4.4219 -3.3097 -3.5177 H 1 UNK1 0.5656 49 H16 2.3350 -3.8590 -9.6148 H 1 UNK1 0.0748 50 H17 2.0631 -5.5129 -9.1212 H 1 UNK1 0.0748 51 H18 5.4558 -5.1870 -9.2174 H 1 UNK1 0.0622 52 H19 6.9317 -5.9522 -10.9651 H 1 UNK1 0.0618 53 H20 6.0598 -6.4539 -13.1580 H 1 UNK1 0.0618 54 H21 3.7068 -6.1869 -13.6148 H 1 UNK1 0.0624 55 H22 -0.0354 -6.3561 -12.2323 H 1 UNK1 0.1030 56 H23 1.1201 -9.7384 -11.8719 H 1 UNK1 0.0660 57 H24 0.1346 -8.8180 -12.9831 H 1 UNK1 0.0660 58 H25 -0.1823 -8.7433 -11.2664 H 1 UNK1 0.0660 59 H26 2.0994 -0.8827 -12.0762 H 1 UNK1 0.0659 60 H27 0.6062 -1.5245 -11.4347 H 1 UNK1 0.0659 61 H28 0.9230 -1.5991 -13.1514 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 15 1 6 5 6 2 7 6 7 1 8 6 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 17 1 15 12 13 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 17 18 1 20 18 19 1 21 19 24 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 1 28 25 26 0 29 25 29 2 30 26 27 2 31 27 28 1 32 29 30 0 33 29 31 1 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 3 39 1 42 4 40 1 43 4 41 1 44 7 42 1 45 7 43 1 46 7 44 1 47 9 45 1 48 10 46 1 49 12 47 1 50 14 48 1 51 18 49 1 52 18 50 1 53 20 51 1 54 21 52 1 55 22 53 1 56 23 54 1 57 26 55 1 58 28 56 1 59 28 57 1 60 28 58 1 61 32 59 1 62 32 60 1 63 32 61 1 @MOLECULE FDBD02980 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0192 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0770 3 N 0.0216 -0.6591 1.1225 N.2 1 UNK1 -0.0896 4 O 0.0237 0.0423 2.3526 O.2 1 UNK1 -0.3888 5 C2 0.0461 -0.8038 3.5040 C.3 1 UNK1 0.1435 6 C3 0.0464 0.0437 4.7502 C.ar 1 UNK1 0.0000 7 C4 0.0210 1.4201 4.6504 C.ar 1 UNK1 -0.0547 8 C5 0.0207 2.1991 5.7932 C.ar 1 UNK1 -0.0614 9 C6 0.0459 1.6044 7.0421 C.ar 1 UNK1 -0.0612 10 C7 0.0719 0.2293 7.1540 C.ar 1 UNK1 -0.0535 11 C8 0.0665 -0.5610 6.0056 C.ar 1 UNK1 -0.0066 12 C9 0.0939 -2.0394 6.1194 C.2 1 UNK1 0.0382 13 C10 -1.0236 -2.7119 6.4934 C.2 1 UNK1 0.0937 14 O1 -2.1579 -2.0367 6.7614 O.2 1 UNK1 -0.5019 15 C11 -3.3144 -2.8211 7.1558 C.3 1 UNK1 0.0780 16 C12 1.3286 -2.7744 5.8277 C.2 1 UNK1 0.0272 17 O2 1.3511 -3.9868 5.9209 O.3 1 UNK1 -0.8003 18 O3 2.4394 -2.1059 5.4559 O.2 1 UNK1 -0.5147 19 C13 3.6251 -2.8983 5.1828 C.3 1 UNK1 0.0766 20 C14 -0.0001 -0.7286 -1.2689 C.2 1 UNK1 -0.0370 21 C15 0.0182 -2.0760 -1.2763 C.2 1 UNK1 -0.0528 22 C16 0.0160 -2.8052 -2.5552 C.ar 1 UNK1 -0.0249 23 C17 0.0008 -2.1028 -3.7642 C.ar 1 UNK1 -0.0532 24 C18 -0.0007 -2.7921 -4.9581 C.ar 1 UNK1 -0.0428 25 C19 0.0124 -4.1773 -4.9619 C.ar 1 UNK1 0.0410 26 C20 0.0274 -4.8796 -3.7680 C.ar 1 UNK1 -0.0428 27 C21 0.0349 -4.2033 -2.5666 C.ar 1 UNK1 -0.0532 28 Cl 0.0092 -5.0371 -6.4700 Cl 1 UNK1 -0.0835 29 H -0.0136 1.8540 1.0210 H 1 UNK1 0.0294 30 H1 -0.9016 1.8502 -0.4838 H 1 UNK1 0.0294 31 H2 0.8454 1.8741 -0.5004 H 1 UNK1 0.0294 32 H3 0.9279 -1.4095 3.4844 H 1 UNK1 0.0775 33 H4 -0.8191 -1.4333 3.5009 H 1 UNK1 0.0775 34 H5 0.0022 1.8688 3.7213 H 1 UNK1 0.0622 35 H6 0.0016 3.2279 5.7140 H 1 UNK1 0.0618 36 H7 0.0453 2.1903 7.8916 H 1 UNK1 0.0618 37 H8 0.0953 -0.2132 8.0860 H 1 UNK1 0.0624 38 H9 -1.0045 -3.7407 6.5725 H 1 UNK1 0.1030 39 H10 -4.1425 -2.1686 7.3383 H 1 UNK1 0.0660 40 H11 -3.0876 -3.3675 8.0474 H 1 UNK1 0.0660 41 H12 -3.5653 -3.5053 6.3723 H 1 UNK1 0.0660 42 H13 4.4292 -2.2513 4.9003 H 1 UNK1 0.0659 43 H14 3.4210 -3.5826 4.3859 H 1 UNK1 0.0659 44 H15 3.8988 -3.4449 6.0610 H 1 UNK1 0.0659 45 H16 -0.0157 -0.2078 -2.1597 H 1 UNK1 0.0637 46 H17 0.0338 -2.5967 -0.3854 H 1 UNK1 0.0624 47 H18 -0.0093 -1.0709 -3.7627 H 1 UNK1 0.0624 48 H19 -0.0116 -2.2749 -5.8511 H 1 UNK1 0.0632 49 H20 0.0330 -5.9115 -3.7779 H 1 UNK1 0.0632 50 H21 0.0544 -4.7276 -1.6779 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 2 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 13 0 15 12 16 2 16 13 14 2 17 14 15 1 18 16 17 0 19 16 18 1 20 18 19 1 21 20 21 2 22 21 22 1 23 22 27 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 25 28 1 29 26 27 ar 30 1 29 1 31 1 30 1 32 1 31 1 33 5 32 1 34 5 33 1 35 7 34 1 36 8 35 1 37 9 36 1 38 10 37 1 39 13 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 23 47 1 49 24 48 1 50 26 49 1 51 27 50 1 @MOLECULE FDBD02981 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0780 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.5019 3 C1 0.6004 -0.6018 -1.0463 C.2 1 UNK1 0.0937 4 C2 0.6537 -1.9558 -1.1156 C.2 1 UNK1 0.0382 5 C3 0.0532 -2.7777 -0.0371 C.ar 1 UNK1 -0.0067 6 C4 -1.3311 -2.9209 0.0450 C.ar 1 UNK1 -0.0535 7 C5 -1.8843 -3.6872 1.0503 C.ar 1 UNK1 -0.0612 8 C6 -1.0680 -4.3128 1.9758 C.ar 1 UNK1 -0.0614 9 C7 0.3060 -4.1741 1.8993 C.ar 1 UNK1 -0.0548 10 C8 0.8707 -3.4143 0.8948 C.ar 1 UNK1 -0.0025 11 C9 2.3680 -3.2647 0.8124 C.3 1 UNK1 0.1153 12 O1 2.9792 -3.9968 1.8765 O.3 1 UNK1 -0.4859 13 C10 4.3363 -3.9661 1.9470 C.ar 1 UNK1 0.1392 14 C11 5.0641 -3.2415 1.0146 C.ar 1 UNK1 -0.0179 15 C12 6.4433 -3.2113 1.0885 C.ar 1 UNK1 -0.0466 16 C13 7.0990 -3.9029 2.0904 C.ar 1 UNK1 0.0564 17 C14 6.3767 -4.6264 3.0210 C.ar 1 UNK1 -0.0282 18 C15 4.9960 -4.6550 2.9554 C.ar 1 UNK1 0.0831 19 Cl 4.0892 -5.5636 4.1241 Cl 1 UNK1 -0.0797 20 C16 8.6036 -3.8682 2.1678 C.3 1 UNK1 0.4175 21 F 9.0047 -2.7933 2.9684 F 1 UNK1 -0.1659 22 F1 9.0696 -5.0639 2.7247 F 1 UNK1 -0.1659 23 F2 9.1333 -3.7151 0.8820 F 1 UNK1 -0.1659 24 C17 1.3051 -2.6063 -2.2568 C.2 1 UNK1 0.0272 25 O2 1.7975 -1.9324 -3.1412 O.3 1 UNK1 -0.8003 26 O3 1.3580 -3.9522 -2.3256 O.2 1 UNK1 -0.5147 27 C18 2.0182 -4.5275 -3.4838 C.3 1 UNK1 0.0766 28 H -0.5184 1.7929 0.8904 H 1 UNK1 0.0660 29 H1 -0.5351 1.8023 -0.8568 H 1 UNK1 0.0660 30 H2 0.9862 1.8182 0.0024 H 1 UNK1 0.0660 31 H3 1.0183 -0.0299 -1.7968 H 1 UNK1 0.1030 32 H4 -1.9409 -2.4547 -0.6448 H 1 UNK1 0.0624 33 H5 -2.9089 -3.7939 1.1120 H 1 UNK1 0.0618 34 H6 -1.4859 -4.8851 2.7260 H 1 UNK1 0.0618 35 H7 0.9101 -4.6396 2.5946 H 1 UNK1 0.0622 36 H8 2.6282 -2.2302 0.8958 H 1 UNK1 0.0748 37 H9 2.7133 -3.6448 -0.1263 H 1 UNK1 0.0748 38 H10 4.5757 -2.7253 0.2662 H 1 UNK1 0.0655 39 H11 6.9849 -2.6719 0.3951 H 1 UNK1 0.0624 40 H12 6.8684 -5.1455 3.7651 H 1 UNK1 0.0639 41 H13 1.9911 -5.5950 -3.4161 H 1 UNK1 0.0659 42 H14 3.0357 -4.1978 -3.5147 H 1 UNK1 0.0659 43 H15 1.5143 -4.2137 -4.3740 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 0 4 4 5 1 5 4 24 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 19 1 23 20 21 1 24 20 22 1 25 20 23 1 26 24 25 0 27 24 26 1 28 26 27 1 29 1 28 1 30 1 29 1 31 1 30 1 32 3 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 14 38 1 40 15 39 1 41 17 40 1 42 27 41 1 43 27 42 1 44 27 43 1 @MOLECULE FDBD02982 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0382 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0194 3 C2 0.0061 -0.6953 -1.1674 C.2 1 UNK1 0.0948 4 C3 -0.0099 0.0426 -2.4813 C.3 1 UNK1 -0.0271 5 C4 0.0259 -2.1051 -1.1487 C.2 1 UNK1 0.4844 6 O 0.0292 -2.7126 -2.2043 O.2 1 UNK1 -0.1907 7 O1 0.0414 -2.7947 0.0027 O.3 1 UNK1 -0.5178 8 C5 0.0385 -2.1689 1.1992 C.ar 1 UNK1 0.2776 9 C6 0.0548 -2.8966 2.3797 C.ar 1 UNK1 0.0763 10 C7 0.0513 -2.2344 3.5963 C.ar 1 UNK1 0.1297 11 C8 0.0311 -0.8417 3.6445 C.ar 1 UNK1 -0.0188 12 C9 0.0149 -0.1103 2.4926 C.ar 1 UNK1 -0.0422 13 C10 0.0243 -0.7628 1.2543 C.ar 1 UNK1 0.0743 14 O2 0.0673 -2.9478 4.7511 O.3 1 UNK1 -0.4871 15 C11 0.0627 -2.2057 5.9722 C.3 1 UNK1 0.1152 16 C12 0.0822 -3.1588 7.1394 C.ar 1 UNK1 -0.0025 17 C13 0.1064 -4.5212 6.9192 C.ar 1 UNK1 -0.0548 18 C14 0.1248 -5.3971 7.9894 C.ar 1 UNK1 -0.0614 19 C15 0.1190 -4.9140 9.2858 C.ar 1 UNK1 -0.0612 20 C16 0.0943 -3.5540 9.5179 C.ar 1 UNK1 -0.0535 21 C17 0.0815 -2.6663 8.4430 C.ar 1 UNK1 -0.0067 22 C18 0.0556 -1.2035 8.6860 C.2 1 UNK1 0.0382 23 C19 1.1786 -0.5645 9.1000 C.2 1 UNK1 0.0937 24 O3 2.3171 -1.2587 9.2902 O.2 1 UNK1 -0.5019 25 C20 3.4795 -0.5099 9.7335 C.3 1 UNK1 0.0780 26 C21 -1.1837 -0.4479 8.4790 C.2 1 UNK1 0.0272 27 O4 -1.2050 0.7516 8.6783 O.3 1 UNK1 -0.8003 28 O5 -2.3000 -1.0831 8.0675 O.2 1 UNK1 -0.5147 29 C22 -3.4901 -0.2718 7.8833 C.3 1 UNK1 0.0766 30 H -0.0185 1.8539 1.0210 H 1 UNK1 0.0278 31 H1 -0.8992 1.8503 -0.4881 H 1 UNK1 0.0278 32 H2 0.8479 1.8741 -0.4962 H 1 UNK1 0.0278 33 H3 -0.0239 1.0967 -2.2982 H 1 UNK1 0.0282 34 H4 -0.8822 -0.2347 -3.0355 H 1 UNK1 0.0282 35 H5 0.8650 -0.2103 -3.0431 H 1 UNK1 0.0282 36 H6 0.0545 -3.7312 -0.0244 H 1 UNK1 0.5656 37 H7 0.0695 -3.9281 2.3518 H 1 UNK1 0.0746 38 H8 0.0284 -0.3604 4.5574 H 1 UNK1 0.0654 39 H9 -0.0042 0.9207 2.5343 H 1 UNK1 0.0628 40 H10 -0.8195 -1.6020 6.0194 H 1 UNK1 0.0748 41 H11 0.9276 -1.5769 6.0107 H 1 UNK1 0.0748 42 H12 0.1108 -4.8869 5.9542 H 1 UNK1 0.0622 43 H13 0.1429 -6.4150 7.8203 H 1 UNK1 0.0618 44 H14 0.1332 -5.5720 10.0807 H 1 UNK1 0.0618 45 H15 0.0853 -3.1947 10.4853 H 1 UNK1 0.0624 46 H16 1.1605 0.4534 9.2692 H 1 UNK1 0.1030 47 H17 4.3105 -1.1746 9.8453 H 1 UNK1 0.0660 48 H18 3.2666 -0.0439 10.6728 H 1 UNK1 0.0660 49 H19 3.7179 0.2405 9.0090 H 1 UNK1 0.0660 50 H20 -4.2983 -0.8929 7.5578 H 1 UNK1 0.0659 51 H21 -3.2988 0.4799 7.1463 H 1 UNK1 0.0659 52 H22 -3.7502 0.1954 8.8101 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 13 1 3 2 3 2 4 3 4 1 5 3 5 1 6 5 6 2 7 5 7 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 1 18 16 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 1 25 22 23 0 26 22 26 2 27 23 24 2 28 24 25 1 29 26 27 0 30 26 28 1 31 28 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 4 33 1 36 4 34 1 37 4 35 1 38 7 36 1 39 9 37 1 40 11 38 1 41 12 39 1 42 15 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 29 50 1 53 29 51 1 54 29 52 1 @MOLECULE FDBD02983 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0780 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.5019 3 C1 -1.1896 -0.6319 0.0100 C.2 1 UNK1 0.0937 4 C2 -1.2423 -1.9876 0.0032 C.2 1 UNK1 0.0382 5 C3 0.0123 -2.7783 -0.0130 C.ar 1 UNK1 -0.0067 6 C4 0.7787 -2.8984 1.1453 C.ar 1 UNK1 -0.0535 7 C5 1.9448 -3.6357 1.1245 C.ar 1 UNK1 -0.0612 8 C6 2.3539 -4.2552 -0.0430 C.ar 1 UNK1 -0.0614 9 C7 1.5976 -4.1396 -1.1952 C.ar 1 UNK1 -0.0548 10 C8 0.4266 -3.4089 -1.1847 C.ar 1 UNK1 -0.0025 11 C9 -0.3968 -3.2843 -2.4407 C.3 1 UNK1 0.1168 12 O1 0.2376 -4.0045 -3.4995 O.3 1 UNK1 -0.4716 13 C10 -0.3793 -3.9934 -4.7079 C.ar 1 UNK1 0.2155 14 C11 0.1858 -4.6802 -5.7751 C.ar 1 UNK1 0.0000 15 C12 -0.4535 -4.6614 -7.0021 C.ar 1 UNK1 -0.0548 16 C13 -1.6416 -3.9528 -7.1189 C.ar 1 UNK1 -0.0314 17 C14 -2.1457 -3.2931 -6.0160 C.ar 1 UNK1 0.1473 18 C15 -3.4349 -2.5218 -6.1353 C.3 1 UNK1 0.4343 19 F -4.5114 -3.3636 -5.8357 F 1 UNK1 -0.1644 20 F1 -3.4200 -1.4472 -5.2397 F 1 UNK1 -0.1644 21 F2 -3.5701 -2.0387 -7.4413 F 1 UNK1 -0.1644 22 N -1.5156 -3.3335 -4.8572 N.ar 1 UNK1 -0.2089 23 C16 -2.5394 -2.6710 0.0120 C.2 1 UNK1 0.0272 24 O2 -3.5682 -2.0225 0.0253 O.3 1 UNK1 -0.8003 25 O3 -2.5917 -4.0186 0.0052 O.2 1 UNK1 -0.5147 26 C17 -3.9100 -4.6272 0.0145 C.3 1 UNK1 0.0766 27 H 0.9862 1.8182 0.0024 H 1 UNK1 0.0660 28 H1 -0.5184 1.7929 0.8903 H 1 UNK1 0.0660 29 H2 -0.5351 1.8023 -0.8569 H 1 UNK1 0.0660 30 H3 -2.0626 -0.0817 0.0213 H 1 UNK1 0.1030 31 H4 0.4744 -2.4367 2.0167 H 1 UNK1 0.0624 32 H5 2.5129 -3.7252 1.9814 H 1 UNK1 0.0618 33 H6 3.2268 -4.8057 -0.0542 H 1 UNK1 0.0618 34 H7 1.9093 -4.6005 -2.0643 H 1 UNK1 0.0622 35 H8 -0.4806 -2.2525 -2.7114 H 1 UNK1 0.0748 36 H9 -1.3726 -3.6884 -2.2691 H 1 UNK1 0.0748 37 H10 1.0706 -5.1975 -5.6544 H 1 UNK1 0.0671 38 H11 -0.0562 -5.1627 -7.8120 H 1 UNK1 0.0620 39 H12 -2.1426 -3.9196 -8.0205 H 1 UNK1 0.0638 40 H13 -3.8110 -5.6926 0.0078 H 1 UNK1 0.0659 41 H14 -4.4535 -4.3140 -0.8523 H 1 UNK1 0.0659 42 H15 -4.4369 -4.3235 0.8949 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 0 4 4 5 1 5 4 23 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 14 12 13 1 15 13 22 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 17 22 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 23 24 0 26 23 25 1 27 25 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 3 30 1 32 6 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 11 35 1 37 11 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 26 40 1 42 26 41 1 43 26 42 1 @MOLECULE FDBD02984 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0148 1.4634 0.0077 C.3 1 UNK1 0.1676 2 N 0.0218 -0.0011 -0.0003 N.4 1 UNK1 -0.0780 3 C1 -0.0701 -0.7951 -1.0977 C.3 1 UNK1 0.3971 4 C2 0.0058 -2.0852 -0.6827 C.3 1 UNK1 0.0811 5 C3 0.1491 -2.0790 0.7178 C.3 1 UNK1 0.1133 6 C4 0.2690 -3.2764 1.5865 C.3 1 UNK1 0.0039 7 C5 0.2503 -4.5516 1.0255 C.3 1 UNK1 -0.0511 8 C6 0.3621 -5.6619 1.8373 C.3 1 UNK1 -0.0428 9 C7 0.4927 -5.5102 3.2072 C.3 1 UNK1 0.0410 10 C8 0.5113 -4.2453 3.7694 C.3 1 UNK1 -0.0428 11 C9 0.4064 -3.1287 2.9652 C.3 1 UNK1 -0.0511 12 Cl 0.6329 -6.9108 4.2233 Cl 1 UNK1 -0.0835 13 N1 0.1637 -0.8268 1.1221 N.4 1 UNK1 -0.1598 14 O -0.2128 -0.3741 -2.3805 O.3 1 UNK1 -0.4370 15 C10 -0.3642 1.0315 -2.5889 C.3 1 UNK1 0.1210 16 C11 -0.3642 1.3229 -4.0674 C.3 1 UNK1 -0.0023 17 C12 -0.2357 0.2914 -4.9755 C.3 1 UNK1 -0.0548 18 C13 -0.2361 0.5574 -6.3328 C.3 1 UNK1 -0.0614 19 C14 -0.3650 1.8574 -6.7883 C.3 1 UNK1 -0.0612 20 C15 -0.4936 2.8966 -5.8897 C.3 1 UNK1 -0.0535 21 C16 -0.4997 2.6338 -4.5206 C.3 1 UNK1 -0.0067 22 C17 -0.6381 3.7464 -3.5498 C.2 1 UNK1 0.0382 23 C18 -1.8450 4.3375 -3.3629 C.2 1 UNK1 0.0937 24 O1 -2.9175 3.9138 -4.0590 O.2 1 UNK1 -0.5019 25 C19 -4.1764 4.5922 -3.8079 C.3 1 UNK1 0.0780 26 C20 0.5293 4.2076 -2.7920 C.2 1 UNK1 0.0272 27 O2 0.4158 5.1200 -1.9959 O.3 1 UNK1 -0.8003 28 O3 1.7289 3.6201 -2.9778 O.2 1 UNK1 -0.5147 29 C21 2.8403 4.1282 -2.1937 C.3 1 UNK1 0.0766 30 H 0.0790 1.8170 1.0132 H 1 UNK1 0.1017 31 H1 -0.9439 1.7992 -0.4033 H 1 UNK1 0.1017 32 H2 0.7938 1.8436 -0.5810 H 1 UNK1 0.1017 33 H3 -0.0344 -2.9214 -1.2861 H 1 UNK1 0.0743 34 H4 0.1530 -4.6656 0.0044 H 1 UNK1 0.0625 35 H5 0.3483 -6.6068 1.4226 H 1 UNK1 0.0632 36 H6 0.6038 -4.1372 4.7915 H 1 UNK1 0.0632 37 H7 0.4297 -2.1859 3.3842 H 1 UNK1 0.0625 38 H8 0.2582 -0.5226 2.0536 H 1 UNK1 0.2367 39 H9 0.4472 1.5506 -2.1231 H 1 UNK1 0.0750 40 H10 -1.2890 1.3580 -2.1610 H 1 UNK1 0.0750 41 H11 -0.1391 -0.6801 -4.6411 H 1 UNK1 0.0622 42 H12 -0.1399 -0.2168 -7.0084 H 1 UNK1 0.0618 43 H13 -0.3650 2.0503 -7.8021 H 1 UNK1 0.0618 44 H14 -0.5851 3.8664 -6.2304 H 1 UNK1 0.0624 45 H15 -1.9413 5.1117 -2.6874 H 1 UNK1 0.1030 46 H16 -4.9414 4.1625 -4.4202 H 1 UNK1 0.0660 47 H17 -4.0743 5.6314 -4.0414 H 1 UNK1 0.0660 48 H18 -4.4412 4.4826 -2.7770 H 1 UNK1 0.0660 49 H19 3.7270 3.5799 -2.4347 H 1 UNK1 0.0659 50 H20 2.6231 4.0152 -1.1521 H 1 UNK1 0.0659 51 H21 2.9899 5.1640 -2.4165 H 1 UNK1 0.0659 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 13 1 9 6 11 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 1 16 14 15 1 17 15 16 1 18 16 21 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 0 26 22 26 2 27 23 24 2 28 24 25 1 29 26 27 0 30 26 28 1 31 28 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 4 33 1 36 7 34 1 37 8 35 1 38 10 36 1 39 11 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 23 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 29 49 1 52 29 50 1 53 29 51 1 @MOLECULE FDBD02985 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5314 -2.8329 2.1998 C.3 1 UNK1 0.0833 2 O -0.2318 -2.0166 1.0370 O.3 1 UNK1 -0.4519 3 C1 0.3694 -2.6283 -0.0010 C.2 1 UNK1 0.4305 4 O1 0.6364 -3.8120 0.0632 O.2 1 UNK1 -0.2236 5 N 0.6750 -1.9278 -1.1111 N.am 1 UNK1 -0.1136 6 C2 1.2999 -2.5636 -2.1899 C.ar 1 UNK1 0.0740 7 C3 2.6815 -2.7037 -2.2098 C.ar 1 UNK1 -0.0375 8 C4 3.2951 -3.3315 -3.2757 C.ar 1 UNK1 -0.0599 9 C5 2.5353 -3.8207 -4.3227 C.ar 1 UNK1 -0.0613 10 C6 1.1598 -3.6824 -4.3061 C.ar 1 UNK1 -0.0535 11 C7 0.5395 -3.0608 -3.2398 C.ar 1 UNK1 0.0135 12 C8 -0.9599 -2.9105 -3.2225 C.3 1 UNK1 0.1181 13 O2 -1.4992 -3.3716 -4.4629 O.3 1 UNK1 -0.4695 14 C9 -2.8490 -3.3044 -4.6121 C.3 1 UNK1 0.2511 15 C10 -3.5725 -3.7093 -5.7444 C.3 1 UNK1 0.0691 16 C11 -4.8842 -3.4823 -5.5034 C.3 1 UNK1 0.2078 17 N1 -4.9894 -2.9506 -4.2586 N.4 1 UNK1 -0.0738 18 C12 -6.1786 -2.5696 -3.6222 C.3 1 UNK1 0.2379 19 C13 -7.3962 -2.7303 -4.2699 C.3 1 UNK1 0.0138 20 C14 -8.5667 -2.3546 -3.6406 C.3 1 UNK1 -0.0371 21 C15 -8.5267 -1.8184 -2.3654 C.3 1 UNK1 0.0414 22 C16 -7.3144 -1.6572 -1.7177 C.3 1 UNK1 -0.0371 23 C17 -6.1416 -2.0363 -2.3408 C.3 1 UNK1 0.0138 24 Cl -9.9998 -1.3466 -1.5772 Cl 1 UNK1 -0.0835 25 N2 -3.6995 -2.8554 -3.7206 N.4 1 UNK1 -0.1223 26 O3 0.3638 -0.5484 -1.1858 O.3 1 UNK1 -0.2731 27 C18 1.3636 0.3042 -0.6241 C.3 1 UNK1 0.0630 28 H -1.0045 -2.2300 2.9465 H 1 UNK1 0.0661 29 H1 0.3765 -3.2405 2.5929 H 1 UNK1 0.0661 30 H2 -1.1870 -3.6298 1.9168 H 1 UNK1 0.0661 31 H3 3.2490 -2.3390 -1.4288 H 1 UNK1 0.0637 32 H4 4.3217 -3.4358 -3.2911 H 1 UNK1 0.0618 33 H5 2.9961 -4.2900 -5.1180 H 1 UNK1 0.0618 34 H6 0.5959 -4.0439 -5.0912 H 1 UNK1 0.0622 35 H7 -1.2135 -1.8802 -3.0843 H 1 UNK1 0.0749 36 H8 -1.3671 -3.4888 -2.4196 H 1 UNK1 0.0749 37 H9 -3.1743 -4.1095 -6.6083 H 1 UNK1 0.0732 38 H10 -5.6646 -3.6781 -6.1496 H 1 UNK1 0.1407 39 H11 -7.4265 -3.1302 -5.2208 H 1 UNK1 0.0685 40 H12 -9.4719 -2.4738 -4.1216 H 1 UNK1 0.0634 41 H13 -7.2867 -1.2534 -0.7684 H 1 UNK1 0.0634 42 H14 -5.2385 -1.9233 -1.8544 H 1 UNK1 0.0685 43 H15 -3.4709 -2.5108 -2.8272 H 1 UNK1 0.2408 44 H16 1.0562 1.3247 -0.7187 H 1 UNK1 0.0547 45 H17 2.2879 0.1605 -1.1437 H 1 UNK1 0.0547 46 H18 1.4953 0.0658 0.4107 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 6 5 26 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 13 1 15 13 14 1 16 14 25 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 17 25 1 22 18 23 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 21 24 1 28 22 23 1 29 26 27 1 30 1 28 1 31 1 29 1 32 1 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 12 36 1 39 15 37 1 40 16 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 23 42 1 45 25 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE FDBD02986 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.4866 -0.2260 0.4885 C.3 1 UNK1 -0.0278 2 C1 1.1001 -0.7446 0.2064 C.3 1 UNK1 0.0919 3 C2 0.6376 -1.2495 -1.0238 C.3 1 UNK1 0.1162 4 C3 1.4318 -1.3641 -2.2724 C.3 1 UNK1 0.0040 5 C4 0.8643 -1.0162 -3.4963 C.3 1 UNK1 -0.0524 6 C5 1.6074 -1.1247 -4.6544 C.3 1 UNK1 -0.0611 7 C6 2.9132 -1.5779 -4.6013 C.3 1 UNK1 -0.0617 8 C7 3.4814 -1.9251 -3.3889 C.3 1 UNK1 -0.0611 9 C8 2.7493 -1.8146 -2.2240 C.3 1 UNK1 -0.0524 10 N -0.6212 -1.6026 -0.8739 N.4 1 UNK1 -0.1595 11 N1 -0.9979 -1.3353 0.4484 N.4 1 UNK1 -0.0778 12 C9 -2.3184 -1.5809 1.0333 C.3 1 UNK1 0.1676 13 C10 0.0760 -0.8137 1.0945 C.3 1 UNK1 0.4001 14 O 0.1163 -0.4238 2.3943 O.3 1 UNK1 -0.4368 15 C11 0.4146 -1.4298 3.3644 C.3 1 UNK1 0.1222 16 C12 0.3065 -0.8415 4.7477 C.3 1 UNK1 0.0136 17 C13 -0.0438 0.4849 4.9094 C.3 1 UNK1 -0.0535 18 C14 -0.1427 1.0255 6.1781 C.3 1 UNK1 -0.0613 19 C15 0.1085 0.2407 7.2889 C.3 1 UNK1 -0.0599 20 C16 0.4591 -1.0859 7.1338 C.3 1 UNK1 -0.0375 21 C17 0.5533 -1.6335 5.8610 C.3 1 UNK1 0.0740 22 N2 0.9084 -2.9777 5.7004 N.am 1 UNK1 -0.1136 23 C18 -0.0355 -3.9372 5.7710 C.2 1 UNK1 0.4305 24 O1 -1.1949 -3.6351 5.9740 O.2 1 UNK1 -0.2236 25 O2 0.3061 -5.2304 5.6165 O.3 1 UNK1 -0.4519 26 C19 -0.7624 -6.2095 5.7048 C.3 1 UNK1 0.0833 27 O3 2.2594 -3.3297 5.4639 O.3 1 UNK1 -0.2731 28 C20 3.0128 -3.5753 6.6530 C.3 1 UNK1 0.0630 29 H 2.5480 0.0913 1.5085 H 1 UNK1 0.0281 30 H1 2.6956 0.6022 -0.1559 H 1 UNK1 0.0281 31 H2 3.2007 -1.0033 0.3132 H 1 UNK1 0.0281 32 H3 -0.1099 -0.6780 -3.5369 H 1 UNK1 0.0624 33 H4 1.1880 -0.8672 -5.5615 H 1 UNK1 0.0618 34 H5 3.4655 -1.6573 -5.4694 H 1 UNK1 0.0618 35 H6 4.4544 -2.2674 -3.3553 H 1 UNK1 0.0618 36 H7 3.1770 -2.0652 -1.3189 H 1 UNK1 0.0624 37 H8 -1.1990 -1.9884 -1.5714 H 1 UNK1 0.2367 38 H9 -2.9660 -1.9969 0.2900 H 1 UNK1 0.1017 39 H10 -2.7286 -0.6584 1.3878 H 1 UNK1 0.1017 40 H11 -2.2251 -2.2667 1.8493 H 1 UNK1 0.1017 41 H12 1.4090 -1.7926 3.2078 H 1 UNK1 0.0750 42 H13 -0.2797 -2.2379 3.2652 H 1 UNK1 0.0750 43 H14 -0.2319 1.0729 4.0824 H 1 UNK1 0.0622 44 H15 -0.4045 2.0167 6.2965 H 1 UNK1 0.0618 45 H16 0.0338 0.6470 8.2346 H 1 UNK1 0.0618 46 H17 0.6509 -1.6698 7.9628 H 1 UNK1 0.0637 47 H18 -0.3594 -7.1908 5.5653 H 1 UNK1 0.0661 48 H19 -1.4908 -6.0119 4.9463 H 1 UNK1 0.0661 49 H20 -1.2245 -6.1473 6.6679 H 1 UNK1 0.0661 50 H21 4.0176 -3.8339 6.3915 H 1 UNK1 0.0547 51 H22 2.5672 -4.3815 7.1974 H 1 UNK1 0.0547 52 H23 3.0178 -2.6944 7.2604 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 3 4 1 5 3 10 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 21 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 am 26 22 27 1 27 23 24 2 28 23 25 1 29 25 26 1 30 27 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @MOLECULE FDBD02987 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5310 -2.8326 2.2001 C.3 1 UNK1 0.0833 2 O -0.2314 -2.0163 1.0372 O.3 1 UNK1 -0.4519 3 C1 0.3696 -2.6282 -0.0008 C.2 1 UNK1 0.4305 4 O1 0.6364 -3.8119 0.0634 O.2 1 UNK1 -0.2236 5 N 0.6752 -1.9278 -1.1109 N.am 1 UNK1 -0.1136 6 C2 1.2998 -2.5638 -2.1898 C.ar 1 UNK1 0.0740 7 C3 2.6814 -2.7040 -2.2099 C.ar 1 UNK1 -0.0375 8 C4 3.2948 -3.3320 -3.2759 C.ar 1 UNK1 -0.0599 9 C5 2.5348 -3.8211 -4.3228 C.ar 1 UNK1 -0.0613 10 C6 1.1592 -3.6826 -4.3060 C.ar 1 UNK1 -0.0535 11 C7 0.5392 -3.0609 -3.2396 C.ar 1 UNK1 0.0135 12 C8 -0.9602 -2.9103 -3.2221 C.3 1 UNK1 0.1181 13 O2 -1.4997 -3.3713 -4.4624 O.3 1 UNK1 -0.4705 14 C9 -2.8471 -3.3041 -4.6112 C.ar 1 UNK1 0.2354 15 C10 -3.4314 -3.7430 -5.7934 C.ar 1 UNK1 0.1038 16 C11 -4.8074 -3.6692 -5.9333 C.ar 1 UNK1 -0.0169 17 C12 -5.5535 -3.1565 -4.8804 C.ar 1 UNK1 0.0793 18 C13 -4.9047 -2.7382 -3.7328 C.ar 1 UNK1 0.1513 19 Cl -5.8290 -2.0958 -2.4112 Cl 1 UNK1 -0.0603 20 N1 -3.5912 -2.8266 -3.6279 N.ar 1 UNK1 -0.1985 21 Cl1 -7.2813 -3.0412 -5.0035 Cl 1 UNK1 -0.0804 22 Cl2 -2.4495 -4.3748 -7.0780 Cl 1 UNK1 -0.0780 23 O3 0.3642 -0.5483 -1.1857 O.3 1 UNK1 -0.2731 24 C14 1.3641 0.3041 -0.6240 C.3 1 UNK1 0.0630 25 H -1.0039 -2.2296 2.9469 H 1 UNK1 0.0661 26 H1 0.3768 -3.2403 2.5931 H 1 UNK1 0.0661 27 H2 -1.1867 -3.6294 1.9172 H 1 UNK1 0.0661 28 H3 3.2490 -2.3392 -1.4290 H 1 UNK1 0.0637 29 H4 4.3214 -3.4365 -3.2914 H 1 UNK1 0.0618 30 H5 2.9954 -4.2904 -5.1182 H 1 UNK1 0.0618 31 H6 0.5951 -4.0441 -5.0910 H 1 UNK1 0.0622 32 H7 -1.2136 -1.8800 -3.0839 H 1 UNK1 0.0749 33 H8 -1.3674 -3.4885 -2.4191 H 1 UNK1 0.0749 34 H9 -5.2676 -3.9880 -6.8003 H 1 UNK1 0.0649 35 H10 1.0569 1.3247 -0.7186 H 1 UNK1 0.0547 36 H11 2.2884 0.1602 -1.1435 H 1 UNK1 0.0547 37 H12 1.4957 0.0657 0.4108 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 6 5 23 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 13 1 15 13 14 1 16 14 20 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 17 18 ar 22 17 21 1 23 18 19 1 24 18 20 ar 25 23 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 16 34 1 36 24 35 1 37 24 36 1 38 24 37 1 @MOLECULE FDBD02988 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5497 1.3110 -0.0314 C.3 1 UNK1 -0.0362 2 C1 0.5932 -0.1947 0.0139 C.ar 1 UNK1 -0.0088 3 C2 0.7286 -0.9179 -1.1555 C.ar 1 UNK1 -0.0554 4 C3 0.7680 -2.2992 -1.1147 C.ar 1 UNK1 -0.0613 5 C4 0.6725 -2.9605 0.0960 C.ar 1 UNK1 -0.0583 6 C5 0.5373 -2.2420 1.2679 C.ar 1 UNK1 -0.0197 7 C6 0.5028 -0.8554 1.2301 C.ar 1 UNK1 0.1239 8 O 0.3704 -0.1463 2.3818 O.3 1 UNK1 -0.4871 9 C7 0.1616 -0.8922 3.5827 C.3 1 UNK1 0.1153 10 C8 0.1527 0.0462 4.7618 C.ar 1 UNK1 -0.0009 11 C9 0.4206 1.3878 4.5799 C.ar 1 UNK1 -0.0547 12 C10 0.4128 2.2503 5.6612 C.ar 1 UNK1 -0.0614 13 C11 0.1367 1.7745 6.9309 C.ar 1 UNK1 -0.0611 14 C12 -0.1322 0.4354 7.1254 C.ar 1 UNK1 -0.0519 15 C13 -0.1319 -0.4381 6.0380 C.ar 1 UNK1 0.0170 16 C14 -0.4200 -1.8775 6.2401 C.2 1 UNK1 0.1936 17 N 0.4048 -2.6165 6.9238 N.2 1 UNK1 -0.0775 18 O1 1.5227 -2.0258 7.5613 O.2 1 UNK1 -0.3964 19 C15 2.4029 -2.9662 8.1802 C.3 1 UNK1 0.1072 20 C16 -1.6460 -2.4750 5.6644 C.2 1 UNK1 0.3613 21 O2 -2.4637 -1.7682 5.1110 O.2 1 UNK1 -0.2431 22 O3 -1.8545 -3.8027 5.7545 O.3 1 UNK1 -0.4633 23 C17 -3.0781 -4.3191 5.1677 C.3 1 UNK1 0.0820 24 H 0.4420 1.6947 0.9616 H 1 UNK1 0.0279 25 H1 -0.2811 1.6260 -0.6275 H 1 UNK1 0.0279 26 H2 1.4573 1.6813 -0.4604 H 1 UNK1 0.0279 27 H3 0.8004 -0.4266 -2.0602 H 1 UNK1 0.0621 28 H4 0.8689 -2.8377 -1.9893 H 1 UNK1 0.0618 29 H5 0.7023 -3.9917 0.1240 H 1 UNK1 0.0619 30 H6 0.4620 -2.7361 2.1708 H 1 UNK1 0.0654 31 H7 0.9500 -1.6059 3.7009 H 1 UNK1 0.0748 32 H8 -0.7768 -1.4033 3.5265 H 1 UNK1 0.0748 33 H9 0.6272 1.7482 3.6352 H 1 UNK1 0.0622 34 H10 0.6137 3.2527 5.5205 H 1 UNK1 0.0618 35 H11 0.1319 2.4226 7.7340 H 1 UNK1 0.0618 36 H12 -0.3332 0.0807 8.0735 H 1 UNK1 0.0624 37 H13 3.2177 -2.4447 8.6373 H 1 UNK1 0.0687 38 H14 2.7811 -3.6408 7.4408 H 1 UNK1 0.0687 39 H15 1.8689 -3.5172 8.9259 H 1 UNK1 0.0687 40 H16 -3.1208 -5.3791 5.3070 H 1 UNK1 0.0661 41 H17 -3.0937 -4.0960 4.1213 H 1 UNK1 0.0661 42 H18 -3.9215 -3.8628 5.6423 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 16 17 2 19 16 20 1 20 17 18 1 21 18 19 1 22 20 21 2 23 20 22 1 24 22 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 6 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 23 40 1 42 23 41 1 43 23 42 1 @MOLECULE FDBD02989 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5470 0.6497 -0.3808 C.3 1 UNK1 -0.0186 2 C1 0.4309 -0.8413 -0.1948 C.2 1 UNK1 0.0841 3 N 0.3201 -1.3380 0.9941 N.2 1 UNK1 -0.0890 4 O 0.3077 -0.4809 2.1212 O.2 1 UNK1 -0.3888 5 C2 0.1800 -1.1642 3.3697 C.3 1 UNK1 0.1435 6 C3 0.1780 -0.1605 4.4938 C.ar 1 UNK1 0.0017 7 C4 0.3189 1.1848 4.2198 C.ar 1 UNK1 -0.0546 8 C5 0.3174 2.1072 5.2505 C.ar 1 UNK1 -0.0614 9 C6 0.1747 1.6880 6.5615 C.ar 1 UNK1 -0.0611 10 C7 0.0335 0.3458 6.8479 C.ar 1 UNK1 -0.0519 11 C8 0.0281 -0.5886 5.8123 C.ar 1 UNK1 0.0171 12 C9 -0.1231 -2.0316 6.1132 C.2 1 UNK1 0.1936 13 N1 0.8074 -2.6601 6.7712 N.2 1 UNK1 -0.0775 14 O1 2.0246 -2.0043 7.0768 O.2 1 UNK1 -0.3964 15 C10 2.9540 -2.8122 7.8017 C.3 1 UNK1 0.1072 16 C11 -1.3327 -2.7583 5.6654 C.2 1 UNK1 0.3613 17 O2 -2.2465 -2.1525 5.1435 O.2 1 UNK1 -0.2431 18 O3 -1.4195 -4.0914 5.8369 O.3 1 UNK1 -0.4633 19 C12 -2.6344 -4.7379 5.3738 C.3 1 UNK1 0.0820 20 C13 0.4438 -1.7350 -1.3700 C.ar 1 UNK1 -0.0004 21 C14 0.5692 -1.2025 -2.6547 C.ar 1 UNK1 -0.0528 22 C15 0.5805 -2.0431 -3.7482 C.ar 1 UNK1 -0.0606 23 C16 0.4680 -3.4113 -3.5742 C.ar 1 UNK1 -0.0501 24 C17 0.3431 -3.9455 -2.3043 C.ar 1 UNK1 0.0554 25 C18 0.3366 -3.1165 -1.2013 C.ar 1 UNK1 -0.0412 26 C19 0.2206 -5.4368 -2.1247 C.3 1 UNK1 0.4174 27 F 0.2585 -6.0618 -3.3757 F 1 UNK1 -0.1659 28 F1 1.2815 -5.9005 -1.3394 F 1 UNK1 -0.1659 29 F2 -0.9917 -5.7323 -1.4922 F 1 UNK1 -0.1659 30 H 0.5194 1.1315 0.5742 H 1 UNK1 0.0294 31 H1 -0.2678 0.9989 -0.9801 H 1 UNK1 0.0294 32 H2 1.4717 0.8773 -0.8686 H 1 UNK1 0.0294 33 H3 1.0027 -1.8371 3.4938 H 1 UNK1 0.0775 34 H4 -0.7369 -1.7156 3.3823 H 1 UNK1 0.0775 35 H5 0.4256 1.5032 3.2440 H 1 UNK1 0.0622 36 H6 0.4231 3.1121 5.0409 H 1 UNK1 0.0618 37 H7 0.1739 2.3807 7.3265 H 1 UNK1 0.0618 38 H8 -0.0679 0.0338 7.8264 H 1 UNK1 0.0624 39 H9 3.8431 -2.2485 7.9931 H 1 UNK1 0.0687 40 H10 3.1988 -3.6793 7.2246 H 1 UNK1 0.0687 41 H11 2.5160 -3.1137 8.7302 H 1 UNK1 0.0687 42 H12 -2.5757 -5.7885 5.5681 H 1 UNK1 0.0661 43 H13 -2.7463 -4.5754 4.3221 H 1 UNK1 0.0661 44 H14 -3.4765 -4.3262 5.8899 H 1 UNK1 0.0661 45 H15 0.6532 -0.1823 -2.7857 H 1 UNK1 0.0624 46 H16 0.6731 -1.6508 -4.6982 H 1 UNK1 0.0618 47 H17 0.4773 -4.0360 -4.3956 H 1 UNK1 0.0623 48 H18 0.2527 -3.5169 -0.2538 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 2 3 2 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 13 2 15 12 16 1 16 13 14 1 17 14 15 1 18 16 17 2 19 16 18 1 20 18 19 1 21 20 25 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 24 26 1 28 26 27 1 29 26 28 1 30 26 29 1 31 1 30 1 32 1 31 1 33 1 32 1 34 5 33 1 35 5 34 1 36 7 35 1 37 8 36 1 38 9 37 1 39 10 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 21 45 1 47 22 46 1 48 23 47 1 49 25 48 1 @MOLECULE FDBD02990 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3790 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1687 2.0919 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3774 1.4258 -0.0130 C.ar 1 UNK1 -0.0540 4 C3 2.4022 0.0327 -0.0207 C.ar 1 UNK1 -0.0179 5 C4 1.2051 -0.6804 -0.0131 C.ar 1 UNK1 -0.0540 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0612 7 C6 3.6987 -0.6889 -0.0375 C.ar 1 UNK1 -0.0179 8 C7 4.8958 0.0241 -0.0398 C.ar 1 UNK1 -0.0540 9 C8 6.0988 -0.6522 -0.0549 C.ar 1 UNK1 -0.0612 10 C9 6.1176 -2.0352 -0.0683 C.ar 1 UNK1 -0.0617 11 C10 4.9322 -2.7481 -0.0662 C.ar 1 UNK1 -0.0612 12 C11 3.7235 -2.0821 -0.0453 C.ar 1 UNK1 -0.0540 13 H -0.9184 1.8809 0.0209 H 1 UNK1 0.0618 14 H1 1.1493 3.1237 0.0078 H 1 UNK1 0.0618 15 H2 3.2612 1.9586 -0.0186 H 1 UNK1 0.0624 16 H3 1.2180 -1.7123 -0.0188 H 1 UNK1 0.0624 17 H4 -0.8851 -0.5313 0.0076 H 1 UNK1 0.0618 18 H5 4.8829 1.0560 -0.0302 H 1 UNK1 0.0624 19 H6 6.9860 -0.1250 -0.0562 H 1 UNK1 0.0618 20 H7 7.0193 -2.5370 -0.0799 H 1 UNK1 0.0618 21 H8 4.9516 -3.7798 -0.0803 H 1 UNK1 0.0618 22 H9 2.8398 -2.6149 -0.0355 H 1 UNK1 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 1 13 1 15 2 14 1 16 3 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 @MOLECULE FDBD02991 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0394 1.2780 0.8035 C.ar 1 UNK1 -0.0611 2 C1 1.2241 2.0121 0.7918 C.ar 1 UNK1 -0.0611 3 C2 2.4159 1.4149 0.5175 C.ar 1 UNK1 -0.0525 4 C3 2.4562 0.0375 0.2419 C.ar 1 UNK1 0.0048 5 C4 1.2516 -0.7092 0.2543 C.ar 1 UNK1 0.0138 6 C5 0.0399 -0.0574 0.5414 C.ar 1 UNK1 -0.0518 7 C6 1.2919 -2.0865 -0.0208 C.ar 1 UNK1 0.1361 8 C7 2.4838 -2.6846 -0.2948 C.ar 1 UNK1 0.0008 9 C8 3.6684 -1.9517 -0.3068 C.ar 1 UNK1 0.1472 10 C9 3.6683 -0.6145 -0.0454 C.ar 1 UNK1 0.0789 11 Cl 5.1567 0.2788 -0.0650 Cl 1 UNK1 -0.0806 12 N 4.9460 -2.6358 -0.6080 N.pl3 1 UNK1 0.0580 13 O 4.9563 -3.8309 -0.8430 O.2 1 UNK1 -0.1261 14 O1 5.9870 -2.0036 -0.6208 O.2 1 UNK1 -0.1261 15 N1 0.0445 -2.8835 -0.0122 N.pl3 1 UNK1 0.0571 16 O2 0.0503 -4.0190 0.4283 O.2 1 UNK1 -0.1261 17 O3 -0.9877 -2.4037 -0.4456 O.2 1 UNK1 -0.1261 18 H -0.8516 1.7543 1.0141 H 1 UNK1 0.0618 19 H1 1.1972 3.0237 0.9942 H 1 UNK1 0.0618 20 H2 3.2855 1.9707 0.5119 H 1 UNK1 0.0624 21 H3 -0.8447 -0.5887 0.5534 H 1 UNK1 0.0624 22 H4 2.5101 -3.6963 -0.4967 H 1 UNK1 0.0664 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 7 15 1 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 1 15 12 13 2 16 12 14 2 17 15 16 2 18 15 17 2 19 1 18 1 20 2 19 1 21 3 20 1 22 6 21 1 23 8 22 1 @MOLECULE FDBD02992 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0789 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4936 3 C1 0.6063 -0.6076 -1.0565 C.ar 1 UNK1 0.1399 4 C2 1.1727 0.1609 -2.0621 C.ar 1 UNK1 0.0034 5 C3 1.7869 -0.4525 -3.1380 C.ar 1 UNK1 0.0860 6 C4 1.8368 -1.8376 -3.2115 C.ar 1 UNK1 0.1399 7 C5 1.2711 -2.6061 -2.2055 C.ar 1 UNK1 0.0034 8 C6 0.6608 -1.9926 -1.1274 C.ar 1 UNK1 0.0860 9 Cl -0.0475 -2.9547 0.1321 Cl 1 UNK1 -0.0796 10 O1 2.4402 -2.4411 -4.2705 O.3 1 UNK1 -0.4936 11 C7 2.4548 -3.8700 -4.2811 C.3 1 UNK1 0.0789 12 Cl1 2.4951 0.5096 -4.3976 Cl 1 UNK1 -0.0796 13 H -0.5182 1.7698 0.8902 H 1 UNK1 0.0660 14 H1 -0.5348 1.7793 -0.8570 H 1 UNK1 0.0660 15 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0660 16 H3 1.1357 1.1908 -2.0074 H 1 UNK1 0.0670 17 H4 1.3057 -3.6360 -2.2616 H 1 UNK1 0.0670 18 H5 2.9555 -4.2150 -5.1615 H 1 UNK1 0.0660 19 H6 1.4497 -4.2370 -4.2754 H 1 UNK1 0.0660 20 H7 2.9701 -4.2279 -3.4143 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 12 1 8 6 7 ar 9 6 10 1 10 7 8 ar 11 8 9 1 12 10 11 1 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 7 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBD02993 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0021 -0.0041 0.0020 C.1 1 UNK1 0.1022 2 N 0.0175 -1.1399 -0.0042 N.1 1 UNK1 -0.1908 3 C1 -0.0173 1.4278 0.0099 C.ar 1 UNK1 0.0910 4 C2 -1.2340 2.1105 0.0310 C.ar 1 UNK1 0.0785 5 C3 -1.2439 3.5057 0.0390 C.ar 1 UNK1 0.0910 6 C4 -2.4880 4.2145 0.0612 C.1 1 UNK1 0.1022 7 N1 -3.4750 4.7767 0.0787 N.1 1 UNK1 -0.1908 8 C5 -0.0355 4.2107 0.0259 C.ar 1 UNK1 0.0795 9 C6 1.1666 3.5279 0.0045 C.ar 1 UNK1 0.0801 10 C7 1.1837 2.1453 0.0023 C.ar 1 UNK1 0.0795 11 Cl 2.6986 1.2979 -0.0247 Cl 1 UNK1 -0.0806 12 Cl1 2.6614 4.4105 -0.0123 Cl 1 UNK1 -0.0804 13 Cl2 -0.0455 5.9466 0.0358 Cl 1 UNK1 -0.0806 14 Cl3 -2.7289 1.2279 0.0466 Cl 1 UNK1 -0.0808 @BOND 1 1 2 3 2 1 3 1 3 3 10 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 1 8 5 8 ar 9 6 7 3 10 8 9 ar 11 8 13 1 12 9 10 ar 13 9 12 1 14 10 11 1 @MOLECULE FDBD02994 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0363 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0090 3 C2 0.0057 -0.6889 -1.1980 C.ar 1 UNK1 -0.0554 4 C3 0.0240 -2.0712 -1.2062 C.ar 1 UNK1 -0.0613 5 C4 0.0391 -2.7720 -0.0142 C.ar 1 UNK1 -0.0583 6 C5 0.0359 -2.0920 1.1881 C.ar 1 UNK1 -0.0199 7 C6 0.0230 -0.7046 1.1991 C.ar 1 UNK1 0.1197 8 O 0.0203 -0.0333 2.3807 O.3 1 UNK1 -0.5065 9 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0279 10 H1 -0.8993 1.8503 -0.4880 H 1 UNK1 0.0279 11 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0279 12 H3 -0.0053 -0.1681 -2.0889 H 1 UNK1 0.0621 13 H4 0.0264 -2.5810 -2.1035 H 1 UNK1 0.0618 14 H5 0.0528 -3.8039 -0.0229 H 1 UNK1 0.0619 15 H6 0.0431 -2.6154 2.0775 H 1 UNK1 0.0654 16 H7 0.0116 0.9036 2.3872 H 1 UNK1 0.2921 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBD02995 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3780 0.0096 C.ar 1 UNK1 -0.0113 2 C1 1.1703 2.0873 0.0021 C.ar 1 UNK1 0.1291 3 C2 2.3799 1.4175 -0.0131 C.ar 1 UNK1 -0.0113 4 C3 2.4065 0.0355 -0.0208 C.ar 1 UNK1 0.0651 5 C4 1.2157 -0.6807 -0.0132 C.ar 1 UNK1 0.0618 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0651 7 Cl -1.4887 -0.8935 0.0121 Cl 1 UNK1 -0.0815 8 N 1.2386 -2.0787 -0.0215 N.pl3 1 UNK1 -0.3557 9 Cl1 3.9257 -0.8044 -0.0404 Cl 1 UNK1 -0.0815 10 N1 1.1460 3.5673 0.0098 N.pl3 1 UNK1 0.0565 11 O 0.0814 4.1589 0.0228 O.2 1 UNK1 -0.1261 12 O1 2.1907 4.1936 0.0032 O.2 1 UNK1 -0.1261 13 H -0.9177 1.8811 0.0209 H 1 UNK1 0.0655 14 H1 3.2639 1.9500 -0.0187 H 1 UNK1 0.0655 15 H2 2.0991 -2.5569 -0.0323 H 1 UNK1 0.1424 16 H3 0.3942 -2.5849 -0.0166 H 1 UNK1 0.1424 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 5 8 1 10 6 7 1 11 10 11 2 12 10 12 2 13 1 13 1 14 3 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBD02996 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0649 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0489 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 0.0103 4 C3 0.7625 -2.0177 1.2333 C.2 1 UNK1 0.1666 5 O 0.2369 -2.6264 0.3252 O.2 1 UNK1 -0.2919 6 C4 1.4185 -2.7488 2.3240 C.ar 1 UNK1 0.0588 7 C5 2.0216 -2.0510 3.3775 C.ar 1 UNK1 -0.0477 8 C6 2.6345 -2.7439 4.3972 C.ar 1 UNK1 -0.0609 9 C7 2.6582 -4.1299 4.3865 C.ar 1 UNK1 -0.0583 10 C8 2.0684 -4.8320 3.3546 C.ar 1 UNK1 -0.0195 11 C9 1.4403 -4.1531 2.3210 C.ar 1 UNK1 0.1273 12 O1 0.8601 -4.8415 1.3070 O.3 1 UNK1 -0.5061 13 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0230 14 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 15 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 16 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0267 17 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0267 18 H5 0.2413 -0.1658 2.1218 H 1 UNK1 0.0345 19 H6 1.7459 -0.1406 1.2338 H 1 UNK1 0.0345 20 H7 2.0067 -1.0192 3.3896 H 1 UNK1 0.0626 21 H8 3.0785 -2.2288 5.1735 H 1 UNK1 0.0618 22 H9 3.1200 -4.6404 5.1554 H 1 UNK1 0.0619 23 H10 2.0949 -5.8637 3.3522 H 1 UNK1 0.0654 24 H11 0.4364 -4.3805 0.6099 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 12 24 1 @MOLECULE FDBD02997 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3801 0.0096 C.ar 1 UNK1 0.0804 2 C1 1.1726 2.0884 0.0021 C.ar 1 UNK1 0.0804 3 C2 2.3806 1.4127 -0.0130 C.ar 1 UNK1 0.0804 4 C3 2.3994 0.0286 -0.0201 C.ar 1 UNK1 0.0804 5 C4 1.2101 -0.6798 -0.0117 C.ar 1 UNK1 0.0804 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0804 7 Cl -1.4894 -0.8924 0.0132 Cl 1 UNK1 -0.0804 8 Cl1 1.2337 -2.4156 -0.0217 Cl 1 UNK1 -0.0804 9 Cl2 3.9144 -0.8189 -0.0403 Cl 1 UNK1 -0.0804 10 Cl3 3.8720 2.3011 -0.0237 Cl 1 UNK1 -0.0804 11 Cl4 1.1490 3.8243 0.0110 Cl 1 UNK1 -0.0804 12 Cl5 -1.5316 2.2275 0.0359 Cl 1 UNK1 -0.0804 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 @MOLECULE FDBD02998 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3802 0.0096 C.ar 1 UNK1 0.0806 2 C1 1.1718 2.0903 0.0021 C.ar 1 UNK1 0.0826 3 C2 2.3806 1.4173 -0.0135 C.ar 1 UNK1 0.1035 4 C3 2.4013 0.0298 -0.0212 C.ar 1 UNK1 0.1563 5 C4 1.2091 -0.6803 -0.0132 C.ar 1 UNK1 0.1035 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0826 7 Cl -1.4897 -0.8919 0.0121 Cl 1 UNK1 -0.0804 8 Cl1 1.2321 -2.4161 -0.0233 Cl 1 UNK1 -0.0781 9 O 3.5883 -0.6331 -0.0370 O.3 1 UNK1 -0.5038 10 Cl2 3.8706 2.3082 -0.0241 Cl 1 UNK1 -0.0781 11 Cl3 1.1453 3.8261 0.0117 Cl 1 UNK1 -0.0804 12 Cl4 -1.5322 2.2266 0.0359 Cl 1 UNK1 -0.0804 13 H 4.3930 -0.1530 -0.0424 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 13 1 @MOLECULE FDBD02999 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3800 0.0096 C.ar 1 UNK1 0.0805 2 C1 1.1728 2.0879 0.0021 C.ar 1 UNK1 0.0812 3 C2 2.3806 1.4113 -0.0131 C.ar 1 UNK1 0.0923 4 C3 2.3988 0.0282 -0.0207 C.ar 1 UNK1 0.1655 5 C4 1.2104 -0.6796 -0.0136 C.ar 1 UNK1 0.0923 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0812 7 Cl -1.4893 -0.8926 0.0115 Cl 1 UNK1 -0.0804 8 Cl1 1.2341 -2.4155 -0.0237 Cl 1 UNK1 -0.0796 9 N 3.6904 -0.6946 -0.0369 N.pl3 1 UNK1 0.0594 10 O 4.2319 -0.9977 1.0112 O.2 1 UNK1 -0.1260 11 O1 4.2117 -0.9864 -1.0983 O.2 1 UNK1 -0.1260 12 Cl2 3.8725 2.2989 -0.0231 Cl 1 UNK1 -0.0796 13 Cl3 1.1502 3.8237 0.0110 Cl 1 UNK1 -0.0804 14 Cl4 -1.5314 2.2277 0.0359 Cl 1 UNK1 -0.0804 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 10 2 14 9 11 2 @MOLECULE FDBD03000 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3802 0.0096 C.ar 1 UNK1 0.0806 2 C1 1.1718 2.0903 0.0021 C.ar 1 UNK1 0.0826 3 C2 2.3806 1.4173 -0.0135 C.ar 1 UNK1 0.1035 4 C3 2.4013 0.0298 -0.0212 C.ar 1 UNK1 0.1563 5 C4 1.2091 -0.6803 -0.0132 C.ar 1 UNK1 0.1035 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0826 7 Cl -1.4897 -0.8919 0.0121 Cl 1 UNK1 -0.0804 8 Cl1 1.2321 -2.4161 -0.0233 Cl 1 UNK1 -0.0781 9 O 3.5883 -0.6331 -0.0370 O.3 1 UNK1 -0.5038 10 Cl2 3.8706 2.3082 -0.0241 Cl 1 UNK1 -0.0781 11 Cl3 1.1453 3.8261 0.0117 Cl 1 UNK1 -0.0804 12 Cl4 -1.5322 2.2266 0.0359 Cl 1 UNK1 -0.0804 13 H 4.3930 -0.1530 -0.0424 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 13 1 @MOLECULE FDBD03001 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3789 0.0096 C.ar 1 UNK1 -0.0221 2 C1 1.1716 2.0868 0.0021 C.ar 1 UNK1 0.0629 3 C2 2.3800 1.4108 -0.0131 C.ar 1 UNK1 0.0909 4 C3 2.3988 0.0278 -0.0203 C.ar 1 UNK1 0.1654 5 C4 1.2105 -0.6800 -0.0118 C.ar 1 UNK1 0.0909 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0629 7 Cl -1.4894 -0.8924 0.0121 Cl 1 UNK1 -0.0819 8 Cl1 1.2340 -2.4158 -0.0220 Cl 1 UNK1 -0.0796 9 N 3.6905 -0.6948 -0.0375 N.pl3 1 UNK1 0.0594 10 O 4.2331 -0.9974 1.0102 O.2 1 UNK1 -0.1260 11 O1 4.2109 -0.9867 -1.0993 O.2 1 UNK1 -0.1260 12 Cl2 3.8714 2.2992 -0.0237 Cl 1 UNK1 -0.0796 13 Cl3 1.1481 3.8226 0.0111 Cl 1 UNK1 -0.0819 14 H -0.9173 1.8826 0.0209 H 1 UNK1 0.0648 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 5 8 1 11 6 7 1 12 9 10 2 13 9 11 2 14 1 14 1 @MOLECULE FDBD03002 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3792 0.0096 C.ar 1 UNK1 0.1042 2 C1 1.1718 2.0871 0.0021 C.ar 1 UNK1 0.1671 3 C2 2.3791 1.4118 -0.0130 C.ar 1 UNK1 0.1042 4 C3 2.3978 0.0285 -0.0201 C.ar 1 UNK1 0.1671 5 C4 1.2093 -0.6794 -0.0117 C.ar 1 UNK1 0.1042 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.1671 7 N -1.2696 -0.7615 0.0116 N.pl3 1 UNK1 0.0595 8 O -1.7828 -1.0767 1.0703 O.2 1 UNK1 -0.1260 9 O1 -1.8028 -1.0697 -1.0393 O.2 1 UNK1 -0.1260 10 Cl 1.2329 -2.4152 -0.0217 Cl 1 UNK1 -0.0787 11 N1 3.6896 -0.6940 -0.0373 N.pl3 1 UNK1 0.0595 12 O2 4.2321 -0.9966 1.0104 O.2 1 UNK1 -0.1260 13 O3 4.2100 -0.9860 -1.0991 O.2 1 UNK1 -0.1260 14 Cl1 3.8705 2.3002 -0.0237 Cl 1 UNK1 -0.0787 15 N2 1.1517 3.5671 0.0097 N.pl3 1 UNK1 0.0595 16 O4 1.1533 4.1708 1.0676 O.2 1 UNK1 -0.1260 17 O5 1.1336 4.1814 -1.0420 O.2 1 UNK1 -0.1260 18 Cl2 -1.5316 2.2266 0.0359 Cl 1 UNK1 -0.0787 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 10 1 12 6 7 1 13 7 8 2 14 7 9 2 15 11 12 2 16 11 13 2 17 15 16 2 18 15 17 2 @MOLECULE FDBD03005 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1618 1.3952 -0.4187 C.3 1 UNK1 -0.0388 2 C1 -0.1392 -0.0857 -0.1403 C.ar 1 UNK1 -0.0324 3 C2 -0.3204 -0.9816 -1.1686 C.ar 1 UNK1 -0.0125 4 C3 -0.3007 -2.3497 -0.9188 C.ar 1 UNK1 0.1655 5 C4 -0.0971 -2.8232 0.3729 C.ar 1 UNK1 0.2042 6 C5 0.0873 -1.9293 1.4177 C.ar 1 UNK1 0.1762 7 C6 0.0720 -0.5491 1.1632 C.ar 1 UNK1 0.0707 8 C7 0.2672 0.4078 2.2652 C.2 1 UNK1 0.2008 9 O -0.6692 0.7117 2.9800 O.2 1 UNK1 -0.2864 10 C8 1.5982 0.9980 2.5026 C.ar 1 UNK1 0.0679 11 C9 2.5640 0.2878 3.2212 C.ar 1 UNK1 -0.0222 12 C10 2.2483 -1.0850 3.7567 C.3 1 UNK1 -0.0379 13 C11 3.8059 0.8450 3.4389 C.ar 1 UNK1 0.0217 14 C12 4.1015 2.1077 2.9485 C.ar 1 UNK1 -0.0440 15 C13 3.1564 2.8196 2.2371 C.ar 1 UNK1 -0.0182 16 C14 1.9037 2.2721 2.0036 C.ar 1 UNK1 0.1312 17 O1 0.9743 2.9709 1.3047 O.3 1 UNK1 -0.4944 18 C15 1.3855 4.2215 0.7490 C.3 1 UNK1 0.0788 19 Br 5.1117 -0.1168 4.4113 Br 1 UNK1 -0.0500 20 O2 0.2863 -2.3876 2.6799 O.3 1 UNK1 -0.4906 21 C16 -0.8681 -2.5193 3.5118 C.3 1 UNK1 0.0790 22 O3 -0.0792 -4.1630 0.6119 O.3 1 UNK1 -0.4885 23 C17 1.1642 -4.8401 0.4178 C.3 1 UNK1 0.0791 24 O4 -0.4814 -3.2264 -1.9400 O.3 1 UNK1 -0.4913 25 C18 -0.6859 -2.6731 -3.2416 C.3 1 UNK1 0.0790 26 H -0.0050 1.9320 0.4935 H 1 UNK1 0.0278 27 H1 -1.1104 1.6657 -0.8332 H 1 UNK1 0.0278 28 H2 0.6140 1.6393 -1.1140 H 1 UNK1 0.0278 29 H3 -0.4716 -0.6370 -2.1295 H 1 UNK1 0.0658 30 H4 1.2458 -1.3493 3.4919 H 1 UNK1 0.0278 31 H5 2.3473 -1.0837 4.8221 H 1 UNK1 0.0278 32 H6 2.9277 -1.7968 3.3363 H 1 UNK1 0.0278 33 H7 5.0335 2.5179 3.1162 H 1 UNK1 0.0630 34 H8 3.3824 3.7605 1.8785 H 1 UNK1 0.0655 35 H9 0.5646 4.6670 0.2269 H 1 UNK1 0.0660 36 H10 2.1956 4.0604 0.0688 H 1 UNK1 0.0660 37 H11 1.7042 4.8736 1.5352 H 1 UNK1 0.0660 38 H12 -0.5750 -2.8870 4.4729 H 1 UNK1 0.0660 39 H13 -1.5555 -3.2049 3.0620 H 1 UNK1 0.0660 40 H14 -1.3381 -1.5646 3.6234 H 1 UNK1 0.0660 41 H15 1.0422 -5.8801 0.6380 H 1 UNK1 0.0660 42 H16 1.9034 -4.4220 1.0687 H 1 UNK1 0.0660 43 H17 1.4780 -4.7252 -0.5987 H 1 UNK1 0.0660 44 H18 -0.8140 -3.4650 -3.9497 H 1 UNK1 0.0660 45 H19 0.1637 -2.0833 -3.5160 H 1 UNK1 0.0660 46 H20 -1.5605 -2.0567 -3.2337 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 24 1 7 5 6 ar 8 5 22 1 9 6 7 ar 10 6 20 1 11 7 8 1 12 8 9 2 13 8 10 1 14 10 16 ar 15 10 11 ar 16 11 12 1 17 11 13 ar 18 13 14 ar 19 13 19 1 20 14 15 ar 21 15 16 ar 22 16 17 1 23 17 18 1 24 20 21 1 25 22 23 1 26 24 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 3 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 21 38 1 40 21 39 1 41 21 40 1 42 23 41 1 43 23 42 1 44 23 43 1 45 25 44 1 46 25 45 1 47 25 46 1 @MOLECULE FDBD03006 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2521 0.9666 -0.9139 C.3 1 UNK1 -0.0388 2 C1 -0.2307 -0.4738 -0.4713 C.ar 1 UNK1 -0.0324 3 C2 -0.3824 -1.4800 -1.3974 C.ar 1 UNK1 -0.0125 4 C3 -0.3637 -2.8116 -0.9959 C.ar 1 UNK1 0.1655 5 C4 -0.1909 -3.1367 0.3452 C.ar 1 UNK1 0.2042 6 C5 -0.0366 -2.1305 1.2879 C.ar 1 UNK1 0.1762 7 C6 -0.0508 -0.7875 0.8805 C.ar 1 UNK1 0.0708 8 C7 0.1127 0.2877 1.8733 C.2 1 UNK1 0.2024 9 O -0.8439 0.6674 2.5220 O.2 1 UNK1 -0.2863 10 C8 1.4365 0.9045 2.0812 C.ar 1 UNK1 0.0881 11 C9 2.3869 0.2910 2.9067 C.ar 1 UNK1 -0.0147 12 C10 2.0816 -1.0114 3.6007 C.3 1 UNK1 -0.0374 13 C11 3.6139 0.9106 3.0689 C.ar 1 UNK1 0.0628 14 C12 3.8639 2.1066 2.4171 C.ar 1 UNK1 0.0500 15 N 2.9534 2.6666 1.6446 N.ar 1 UNK1 -0.2193 16 C13 1.7681 2.1137 1.4508 C.ar 1 UNK1 0.2259 17 O1 0.8638 2.7244 0.6484 O.3 1 UNK1 -0.4792 18 C14 1.2939 3.9042 -0.0336 C.3 1 UNK1 0.0804 19 Cl 4.8290 0.1947 4.0812 Cl 1 UNK1 -0.0817 20 O2 0.1323 -2.4438 2.5980 O.3 1 UNK1 -0.4906 21 C15 -1.0446 -2.5122 3.4056 C.3 1 UNK1 0.0790 22 O3 -0.1738 -4.4412 0.7328 O.3 1 UNK1 -0.4885 23 C16 1.0775 -5.1264 0.6497 C.3 1 UNK1 0.0791 24 O4 -0.5151 -3.7979 -1.9169 O.3 1 UNK1 -0.4913 25 C17 -0.6887 -3.3947 -3.2768 C.3 1 UNK1 0.0790 26 H -0.1205 1.6029 -0.0638 H 1 UNK1 0.0278 27 H1 -1.1910 1.1828 -1.3793 H 1 UNK1 0.0278 28 H2 0.5400 1.1368 -1.6128 H 1 UNK1 0.0278 29 H3 -0.5106 -1.2457 -2.3942 H 1 UNK1 0.0658 30 H4 1.0898 -1.3252 3.3500 H 1 UNK1 0.0278 31 H5 2.1563 -0.8773 4.6596 H 1 UNK1 0.0278 32 H6 2.7819 -1.7564 3.2852 H 1 UNK1 0.0278 33 H7 4.7791 2.5680 2.5380 H 1 UNK1 0.0846 34 H8 0.4906 4.2847 -0.6292 H 1 UNK1 0.0660 35 H9 2.1252 3.6684 -0.6647 H 1 UNK1 0.0660 36 H10 1.5880 4.6429 0.6824 H 1 UNK1 0.0660 37 H11 -0.7742 -2.7660 4.4093 H 1 UNK1 0.0660 38 H12 -1.7030 -3.2592 3.0139 H 1 UNK1 0.0660 39 H13 -1.5378 -1.5627 3.3983 H 1 UNK1 0.0660 40 H14 0.9539 -6.1362 0.9813 H 1 UNK1 0.0660 41 H15 1.7963 -4.6328 1.2698 H 1 UNK1 0.0660 42 H16 1.4192 -5.1233 -0.3643 H 1 UNK1 0.0660 43 H17 -0.7958 -4.2615 -3.8949 H 1 UNK1 0.0660 44 H18 0.1653 -2.8336 -3.5942 H 1 UNK1 0.0660 45 H19 -1.5656 -2.7871 -3.3595 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 24 1 7 5 6 ar 8 5 22 1 9 6 7 ar 10 6 20 1 11 7 8 1 12 8 9 2 13 8 10 1 14 10 16 ar 15 10 11 ar 16 11 12 1 17 11 13 ar 18 13 14 ar 19 13 19 1 20 14 15 ar 21 15 16 ar 22 16 17 1 23 17 18 1 24 20 21 1 25 22 23 1 26 24 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 3 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 14 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 23 40 1 42 23 41 1 43 23 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @MOLECULE FDBD03007 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0645 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0465 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0019 4 S 0.7428 -2.3113 -1.2668 S.3 1 UNK1 -0.1251 5 C3 1.5923 -2.6879 -2.7638 C.ar 1 UNK1 0.0100 6 C4 2.0496 -1.6558 -3.5809 C.ar 1 UNK1 -0.0462 7 C5 2.7093 -1.9315 -4.7446 C.ar 1 UNK1 -0.0331 8 C6 2.9313 -3.2577 -5.1246 C.ar 1 UNK1 0.0908 9 C7 2.4722 -4.3008 -4.3034 C.ar 1 UNK1 0.0685 10 C8 1.8081 -4.0097 -3.1214 C.ar 1 UNK1 -0.0228 11 N 2.8360 -5.4773 -4.9356 N.ar 1 UNK1 -0.3257 12 H 2.6617 -6.3777 -4.6197 H 1 UNK1 0.1686 13 C9 3.4857 -5.1342 -6.0873 C.ar 1 UNK1 0.2029 14 N1 3.5406 -3.8321 -6.1965 N.ar 1 UNK1 -0.2142 15 N2 4.0090 -6.0322 -7.0033 N.am 1 UNK1 -0.2212 16 C10 3.8948 -7.3578 -6.7882 C.2 1 UNK1 0.4065 17 O 3.3329 -7.7652 -5.7910 O.2 1 UNK1 -0.2260 18 O1 4.4034 -8.2304 -7.6783 O.3 1 UNK1 -0.4534 19 C11 4.2437 -9.6428 -7.3819 C.3 1 UNK1 0.0833 20 H1 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 21 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 22 H3 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 23 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0271 24 H5 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0271 25 H6 0.1910 -0.1364 -2.1398 H 1 UNK1 0.0380 26 H7 1.7408 -0.1202 -1.2645 H 1 UNK1 0.0380 27 H8 1.8805 -0.6291 -3.2916 H 1 UNK1 0.0629 28 H9 3.0591 -1.1244 -5.3713 H 1 UNK1 0.0640 29 H10 1.4534 -4.8086 -2.4870 H 1 UNK1 0.0650 30 H11 4.4576 -5.7069 -7.7994 H 1 UNK1 0.1610 31 H12 4.7317 -9.8728 -6.4347 H 1 UNK1 0.0661 32 H13 3.1825 -9.8815 -7.3112 H 1 UNK1 0.0661 33 H14 4.6970 -10.2345 -8.1772 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 27 1 16 7 8 ar 17 7 28 1 18 8 14 ar 19 8 9 ar 20 9 10 ar 21 9 11 ar 22 10 29 1 23 11 12 1 24 11 13 ar 25 13 14 ar 26 13 15 1 27 15 16 am 28 15 30 1 29 16 17 2 30 16 18 1 31 18 19 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE FDBD03008 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0545 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0376 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 0.0132 5 N 1.4714 -2.5260 2.4200 N.am 1 UNK1 -0.2968 6 C4 1.6145 -3.8504 2.6248 C.2 1 UNK1 0.3215 7 O 1.1558 -4.6420 1.8250 O.2 1 UNK1 -0.2491 8 N1 2.2664 -4.2969 3.7167 N.ar 1 UNK1 -0.2341 9 C5 1.7027 -4.5919 4.9516 C.ar 1 UNK1 0.0792 10 C6 0.4131 -4.5402 5.4560 C.ar 1 UNK1 -0.0355 11 C7 0.1716 -4.9097 6.7636 C.ar 1 UNK1 -0.0597 12 C8 1.2119 -5.3327 7.5771 C.ar 1 UNK1 -0.0596 13 C9 2.4994 -5.3900 7.0918 C.ar 1 UNK1 -0.0342 14 C10 2.7601 -5.0193 5.7704 C.ar 1 UNK1 0.0914 15 N2 3.8944 -4.9691 5.0221 N.ar 1 UNK1 -0.2137 16 C11 3.6110 -4.5515 3.8164 C.ar 1 UNK1 0.2134 17 N3 4.5302 -4.3831 2.7965 N.am 1 UNK1 -0.2207 18 C12 5.8324 -4.6564 3.0109 C.2 1 UNK1 0.4065 19 O1 6.1990 -5.0508 4.1000 O.2 1 UNK1 -0.2260 20 O2 6.7269 -4.4925 2.0183 O.3 1 UNK1 -0.4534 21 C13 8.1120 -4.8062 2.3207 C.3 1 UNK1 0.0833 22 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 23 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 24 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 25 H3 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0263 26 H4 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0263 27 H5 1.7647 -0.1336 1.2338 H 1 UNK1 0.0280 28 H6 0.2319 -0.1594 2.1383 H 1 UNK1 0.0280 29 H7 -0.2598 -2.4180 1.2409 H 1 UNK1 0.0462 30 H8 1.2730 -2.3923 0.3363 H 1 UNK1 0.0462 31 H9 1.8375 -1.8942 3.0584 H 1 UNK1 0.1504 32 H10 -0.4011 -4.2113 4.8274 H 1 UNK1 0.0639 33 H11 -0.8338 -4.8687 7.1559 H 1 UNK1 0.0618 34 H12 1.0110 -5.6191 8.5989 H 1 UNK1 0.0618 35 H13 3.3051 -5.7201 7.7308 H 1 UNK1 0.0639 36 H14 4.2375 -4.0682 1.9269 H 1 UNK1 0.1610 37 H15 8.7255 -4.6311 1.4369 H 1 UNK1 0.0661 38 H16 8.4589 -4.1707 3.1355 H 1 UNK1 0.0661 39 H17 8.1914 -5.8522 2.6167 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 am 15 5 31 1 16 6 7 2 17 6 8 am 18 8 16 ar 19 8 9 ar 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 32 1 24 11 12 ar 25 11 33 1 26 12 13 ar 27 12 34 1 28 13 14 ar 29 13 35 1 30 14 15 ar 31 15 16 ar 32 16 17 1 33 17 18 am 34 17 36 1 35 18 19 2 36 18 20 1 37 20 21 1 38 21 37 1 39 21 38 1 40 21 39 1 @MOLECULE FDBD03009 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0833 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4534 3 C1 -1.1890 -0.6315 0.0100 C.2 1 UNK1 0.4065 4 O1 -2.2168 0.0162 0.0233 O.2 1 UNK1 -0.2260 5 N -1.2413 -1.9783 0.0033 N.am 1 UNK1 -0.2212 6 C2 -2.4661 -2.6235 0.0115 C.ar 1 UNK1 0.2029 7 N1 -3.6805 -2.0002 0.0210 N.ar 1 UNK1 -0.3257 8 H -3.8356 -1.0427 0.0231 H 1 UNK1 0.1686 9 C3 -4.6494 -2.9889 0.0265 C.ar 1 UNK1 0.0674 10 C4 -6.0363 -2.9768 0.0370 C.ar 1 UNK1 -0.0362 11 C5 -6.7332 -4.1671 0.0410 C.ar 1 UNK1 -0.0597 12 C6 -6.0562 -5.3779 0.0345 C.ar 1 UNK1 -0.0596 13 C7 -4.6800 -5.4090 0.0245 C.ar 1 UNK1 -0.0342 14 C8 -3.9589 -4.2122 0.0199 C.ar 1 UNK1 0.0907 15 N2 -2.6318 -3.9216 0.0057 N.ar 1 UNK1 -0.2142 16 H1 1.0050 1.8251 0.0023 H 1 UNK1 0.0661 17 H2 -0.5448 1.8089 -0.8731 H 1 UNK1 0.0661 18 H3 -0.5278 1.7993 0.9068 H 1 UNK1 0.0661 19 H4 -0.4207 -2.4954 -0.0073 H 1 UNK1 0.1610 20 H5 -6.5693 -2.0375 0.0425 H 1 UNK1 0.0639 21 H6 -7.8131 -4.1564 0.0496 H 1 UNK1 0.0618 22 H7 -6.6131 -6.3033 0.0377 H 1 UNK1 0.0618 23 H8 -4.1594 -6.3552 0.0195 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 19 1 10 6 15 ar 11 6 7 ar 12 7 8 1 13 7 9 ar 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 20 1 18 11 12 ar 19 11 21 1 20 12 13 ar 21 12 22 1 22 13 14 ar 23 13 23 1 24 14 15 ar @MOLECULE FDBD03010 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0166 1.3751 0.0096 C.ar 1 UNK1 -0.0609 2 C1 1.1702 2.0869 0.0021 C.ar 1 UNK1 -0.0603 3 C2 2.3826 1.4219 -0.0130 C.ar 1 UNK1 -0.0426 4 C3 2.4158 0.0409 -0.0212 C.ar 1 UNK1 0.0559 5 C4 1.2215 -0.6826 -0.0136 C.ar 1 UNK1 0.0820 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0454 7 C6 1.2488 -2.1610 -0.0228 C.3 1 UNK1 0.2896 8 N 2.3346 -2.8949 -0.0323 N.4 1 UNK1 -0.2365 9 C7 1.9971 -4.2074 -0.0387 C.3 1 UNK1 0.1731 10 C8 2.7421 -5.3912 -0.0498 C.3 1 UNK1 -0.0110 11 C9 2.1024 -6.5980 -0.0546 C.3 1 UNK1 -0.0575 12 C10 0.7162 -6.6646 -0.0486 C.3 1 UNK1 -0.0575 13 C11 -0.0391 -5.5110 -0.0381 C.3 1 UNK1 -0.0110 14 C12 0.5926 -4.2750 -0.0326 C.3 1 UNK1 0.1731 15 N1 0.1437 -2.9689 -0.0166 N.4 1 UNK1 -0.2365 16 Cl 3.9383 -0.7928 -0.0413 Cl 1 UNK1 -0.0827 17 H -0.9180 1.8775 0.0209 H 1 UNK1 0.0618 18 H1 1.1503 3.1187 0.0078 H 1 UNK1 0.0618 19 H2 3.2642 1.9583 -0.0182 H 1 UNK1 0.0632 20 H3 -0.8839 -0.5332 0.0078 H 1 UNK1 0.0626 21 H4 3.2552 -2.5459 -0.0345 H 1 UNK1 0.3114 22 H5 3.7734 -5.3529 -0.0544 H 1 UNK1 0.0661 23 H6 2.6555 -7.4692 -0.0628 H 1 UNK1 0.0619 24 H7 0.2474 -7.5840 -0.0520 H 1 UNK1 0.0619 25 H8 -1.0696 -5.5663 -0.0343 H 1 UNK1 0.0661 26 H9 -0.7955 -2.6740 -0.0032 H 1 UNK1 0.3114 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 5 7 1 9 7 15 1 10 7 8 1 11 8 9 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 1 17 1 20 2 18 1 21 3 19 1 22 6 20 1 23 8 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 15 26 1 @MOLECULE FDBD03011 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0833 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4534 3 C1 0.6001 -0.6015 -1.0458 C.2 1 UNK1 0.4065 4 O1 1.0921 0.0718 -1.9293 O.2 1 UNK1 -0.2260 5 N 0.6531 -1.9464 -1.1146 N.am 1 UNK1 -0.2207 6 C2 1.2676 -2.5602 -2.1912 C.ar 1 UNK1 0.2134 7 N1 1.8321 -1.9354 -3.1909 N.ar 1 UNK1 -0.2137 8 C3 2.3373 -2.8391 -4.0724 C.ar 1 UNK1 0.0914 9 C4 3.0240 -2.7165 -5.2827 C.ar 1 UNK1 -0.0342 10 C5 3.4166 -3.8470 -5.9641 C.ar 1 UNK1 -0.0596 11 C6 3.1353 -5.1070 -5.4577 C.ar 1 UNK1 -0.0597 12 C7 2.4577 -5.2445 -4.2633 C.ar 1 UNK1 -0.0355 13 C8 2.0554 -4.1174 -3.5648 C.ar 1 UNK1 0.0792 14 N2 1.3810 -3.9164 -2.3670 N.ar 1 UNK1 -0.2341 15 C9 0.9231 -4.8730 -1.5353 C.2 1 UNK1 0.3215 16 O2 1.6342 -5.2956 -0.6452 O.2 1 UNK1 -0.2491 17 N3 -0.3236 -5.3608 -1.6909 N.am 1 UNK1 -0.2968 18 C10 -0.8214 -6.4006 -0.7869 C.3 1 UNK1 0.0133 19 C11 -2.2525 -6.7744 -1.1783 C.3 1 UNK1 -0.0373 20 C12 -2.7724 -7.8603 -0.2342 C.3 1 UNK1 -0.0507 21 C13 -4.2034 -8.2341 -0.6256 C.3 1 UNK1 -0.0402 22 C14 -4.7233 -9.3200 0.3185 C.3 1 UNK1 0.0348 23 C15 -6.1001 -9.6797 -0.0581 C.1 1 UNK1 0.0625 24 N4 -7.1627 -9.9572 -0.3488 N.1 1 UNK1 -0.1966 25 H 1.0050 1.8251 0.0023 H 1 UNK1 0.0661 26 H1 -0.5448 1.8089 -0.8731 H 1 UNK1 0.0661 27 H2 -0.5278 1.7993 0.9068 H 1 UNK1 0.0661 28 H3 0.2603 -2.4840 -0.4092 H 1 UNK1 0.1610 29 H4 3.2460 -1.7383 -5.6829 H 1 UNK1 0.0639 30 H5 3.9472 -3.7517 -6.8999 H 1 UNK1 0.0618 31 H6 3.4482 -5.9860 -6.0015 H 1 UNK1 0.0618 32 H7 2.2412 -6.2283 -3.8740 H 1 UNK1 0.0639 33 H8 -0.8913 -5.0235 -2.4014 H 1 UNK1 0.1504 34 H9 -0.1831 -7.2812 -0.8594 H 1 UNK1 0.0462 35 H10 -0.8106 -6.0274 0.2372 H 1 UNK1 0.0462 36 H11 -2.8908 -5.8938 -1.1058 H 1 UNK1 0.0280 37 H12 -2.2633 -7.1476 -2.2024 H 1 UNK1 0.0280 38 H13 -2.1341 -8.7409 -0.3067 H 1 UNK1 0.0266 39 H14 -2.7615 -7.4871 0.7899 H 1 UNK1 0.0266 40 H15 -4.8417 -7.3535 -0.5531 H 1 UNK1 0.0275 41 H16 -4.2143 -8.6073 -1.6497 H 1 UNK1 0.0275 42 H17 -4.0850 -10.2006 0.2459 H 1 UNK1 0.0418 43 H18 -4.7125 -8.9468 1.3425 H 1 UNK1 0.0418 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 28 1 10 6 14 ar 11 6 7 ar 12 7 8 ar 13 8 13 ar 14 8 9 ar 15 9 10 ar 16 9 29 1 17 10 11 ar 18 10 30 1 19 11 12 ar 20 11 31 1 21 12 13 ar 22 12 32 1 23 13 14 ar 24 14 15 am 25 15 16 2 26 15 17 am 27 17 18 1 28 17 33 1 29 18 19 1 30 18 34 1 31 18 35 1 32 19 20 1 33 19 36 1 34 19 37 1 35 20 21 1 36 20 38 1 37 20 39 1 38 21 22 1 39 21 40 1 40 21 41 1 41 22 23 1 42 22 42 1 43 22 43 1 44 23 24 3 @MOLECULE FDBD03012 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0416 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0449 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3778 4 C2 0.7457 -1.8880 -1.2798 C.3 1 UNK1 0.0710 5 C3 1.4779 -2.2655 -2.5691 C.3 1 UNK1 0.0711 6 O1 2.8337 -1.8202 -2.4948 O.3 1 UNK1 -0.3742 7 C4 3.6098 -2.1246 -3.6554 C.3 1 UNK1 0.0820 8 C5 5.0361 -1.6043 -3.4660 C.3 1 UNK1 0.1173 9 O2 5.6735 -2.3244 -2.3780 O.3 1 UNK1 -0.4478 10 C6 6.9416 -1.9845 -2.0802 C.2 1 UNK1 0.4068 11 O3 7.5006 -1.1103 -2.7122 O.2 1 UNK1 -0.2260 12 N 7.5912 -2.6141 -1.0812 N.am 1 UNK1 -0.2212 13 C7 8.8953 -2.2647 -0.7750 C.ar 1 UNK1 0.2029 14 N1 9.6178 -1.2974 -1.4119 N.ar 1 UNK1 -0.3257 15 H 9.3136 -0.7424 -2.1469 H 1 UNK1 0.1686 16 C8 10.8654 -1.2557 -0.8132 C.ar 1 UNK1 0.0674 17 C9 12.0067 -0.4952 -1.0198 C.ar 1 UNK1 -0.0362 18 C10 13.1206 -0.7011 -0.2328 C.ar 1 UNK1 -0.0597 19 C11 13.1076 -1.6644 0.7653 C.ar 1 UNK1 -0.0596 20 C12 11.9838 -2.4287 0.9842 C.ar 1 UNK1 -0.0342 21 C13 10.8468 -2.2325 0.1961 C.ar 1 UNK1 0.0907 22 N2 9.6167 -2.8086 0.1717 N.ar 1 UNK1 -0.2142 23 H1 1.0039 1.9031 0.0027 H 1 UNK1 0.0252 24 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0252 25 H3 -0.5289 1.8773 0.9072 H 1 UNK1 0.0252 26 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0557 27 H5 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0557 28 H6 1.2883 -2.2882 -0.4233 H 1 UNK1 0.0583 29 H7 -0.2614 -2.3044 -1.2986 H 1 UNK1 0.0583 30 H8 1.4574 -3.3481 -2.6949 H 1 UNK1 0.0583 31 H9 0.9858 -1.7917 -3.4184 H 1 UNK1 0.0583 32 H10 3.6336 -3.2042 -3.8038 H 1 UNK1 0.0594 33 H11 3.1620 -1.6478 -4.5273 H 1 UNK1 0.0594 34 H12 5.6035 -1.7568 -4.3841 H 1 UNK1 0.0721 35 H13 5.0065 -0.5407 -3.2296 H 1 UNK1 0.0721 36 H14 7.1449 -3.3121 -0.5766 H 1 UNK1 0.1610 37 H15 12.0233 0.2561 -1.7955 H 1 UNK1 0.0639 38 H16 14.0088 -0.1085 -0.3949 H 1 UNK1 0.0618 39 H17 13.9860 -1.8162 1.3750 H 1 UNK1 0.0618 40 H18 11.9806 -3.1770 1.7630 H 1 UNK1 0.0639 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 1 16 7 8 1 17 7 32 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 10 1 23 10 11 2 24 10 12 am 25 12 13 1 26 12 36 1 27 13 22 ar 28 13 14 ar 29 14 15 1 30 14 16 ar 31 16 21 ar 32 16 17 ar 33 17 18 ar 34 17 37 1 35 18 19 ar 36 18 38 1 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar @MOLECULE FDBD03013 23 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0166 1.3752 0.0096 C.3 1 UNK1 -0.0575 2 C1 1.1697 2.0948 0.0021 C.3 1 UNK1 -0.0575 3 C2 2.3749 1.4517 -0.0128 C.3 1 UNK1 -0.0110 4 C3 2.4189 0.0535 -0.0208 C.3 1 UNK1 0.1731 5 C4 1.2163 -0.6756 -0.0132 C.3 1 UNK1 0.1731 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0110 7 N 1.5730 -2.0109 -0.0243 N.4 1 UNK1 -0.2339 8 C6 2.9433 -2.0638 -0.0379 C.3 1 UNK1 0.3241 9 C7 3.7429 -3.2976 -0.0527 C.3 1 UNK1 0.2158 10 C8 5.1042 -3.3693 -0.0608 C.3 1 UNK1 -0.0084 11 C9 5.4373 -4.7358 -0.0733 C.3 1 UNK1 -0.0230 12 C10 4.2782 -5.4264 -0.0722 C.3 1 UNK1 0.0929 13 O 3.2579 -4.5554 -0.0546 O.3 1 UNK1 -0.4554 14 N1 3.4332 -0.8448 -0.0358 N.4 1 UNK1 -0.2339 15 H -0.9192 1.8754 0.0209 H 1 UNK1 0.0619 16 H1 1.1413 3.1264 0.0078 H 1 UNK1 0.0619 17 H2 3.2514 1.9964 -0.0181 H 1 UNK1 0.0661 18 H3 -0.8832 -0.5344 0.0076 H 1 UNK1 0.0661 19 H4 0.9584 -2.7800 -0.0227 H 1 UNK1 0.3115 20 H5 5.7628 -2.5748 -0.0583 H 1 UNK1 0.0658 21 H6 6.3889 -5.1350 -0.0817 H 1 UNK1 0.0649 22 H7 4.1909 -6.4546 -0.0831 H 1 UNK1 0.1029 23 H8 4.3913 -0.6185 -0.0439 H 1 UNK1 0.3115 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 8 14 1 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 1 15 1 18 2 16 1 19 3 17 1 20 6 18 1 21 7 19 1 22 10 20 1 23 11 21 1 24 12 22 1 25 14 23 1 @MOLECULE FDBD03014 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4478 0.0100 C.3 1 UNK1 0.0833 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4534 3 C1 -1.1890 -0.6315 0.0100 C.2 1 UNK1 0.4065 4 O1 -2.2168 0.0162 0.0233 O.2 1 UNK1 -0.2260 5 N -1.2413 -1.9783 0.0033 N.am 1 UNK1 -0.2207 6 C2 -2.4651 -2.6230 0.0115 C.ar 1 UNK1 0.2134 7 N1 -3.6284 -2.0271 0.0202 N.ar 1 UNK1 -0.2137 8 C3 -4.6215 -2.9561 0.0266 C.ar 1 UNK1 0.0914 9 C4 -6.0156 -2.8683 0.0365 C.ar 1 UNK1 -0.0342 10 C5 -6.7734 -4.0182 0.0411 C.ar 1 UNK1 -0.0596 11 C6 -6.1627 -5.2633 0.0359 C.ar 1 UNK1 -0.0597 12 C7 -4.7865 -5.3663 0.0261 C.ar 1 UNK1 -0.0355 13 C8 -4.0090 -4.2194 0.0214 C.ar 1 UNK1 0.0792 14 N2 -2.6400 -3.9840 0.0059 N.ar 1 UNK1 -0.2341 15 C9 -1.6670 -4.9165 -0.0100 C.2 1 UNK1 0.3215 16 O2 -1.2411 -5.3323 -1.0695 O.2 1 UNK1 -0.2491 17 N3 -1.1664 -5.3879 1.1492 N.am 1 UNK1 -0.2960 18 C10 -0.1089 -6.4015 1.1320 C.3 1 UNK1 0.0223 19 C11 0.2767 -6.7607 2.5684 C.3 1 UNK1 0.0091 20 S 1.5863 -8.0158 2.5470 S.3 1 UNK1 -0.1626 21 C12 1.9022 -8.3059 4.3096 C.3 1 UNK1 -0.0181 22 H 1.0050 1.8251 0.0023 H 1 UNK1 0.0661 23 H1 -0.5448 1.8089 -0.8731 H 1 UNK1 0.0661 24 H2 -0.5278 1.7993 0.9068 H 1 UNK1 0.0661 25 H3 -0.4207 -2.4954 -0.0073 H 1 UNK1 0.1610 26 H4 -6.4976 -1.9019 0.0409 H 1 UNK1 0.0639 27 H5 -7.8512 -3.9499 0.0491 H 1 UNK1 0.0618 28 H6 -6.7678 -6.1578 0.0400 H 1 UNK1 0.0618 29 H7 -4.3166 -6.3387 0.0225 H 1 UNK1 0.0639 30 H8 -1.5064 -5.0560 1.9949 H 1 UNK1 0.1505 31 H9 -0.4685 -7.2932 0.6185 H 1 UNK1 0.0470 32 H10 0.7630 -6.0081 0.6093 H 1 UNK1 0.0470 33 H11 0.6364 -5.8690 3.0818 H 1 UNK1 0.0391 34 H12 -0.5951 -7.1541 3.0910 H 1 UNK1 0.0391 35 H13 2.2212 -7.3756 4.7795 H 1 UNK1 0.0340 36 H14 0.9896 -8.6607 4.7887 H 1 UNK1 0.0340 37 H15 2.6855 -9.0558 4.4197 H 1 UNK1 0.0340 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 25 1 10 6 14 ar 11 6 7 ar 12 7 8 ar 13 8 13 ar 14 8 9 ar 15 9 10 ar 16 9 26 1 17 10 11 ar 18 10 27 1 19 11 12 ar 20 11 28 1 21 12 13 ar 22 12 29 1 23 13 14 ar 24 14 15 am 25 15 16 2 26 15 17 am 27 17 18 1 28 17 30 1 29 18 19 1 30 18 31 1 31 18 32 1 32 19 20 1 33 19 33 1 34 19 34 1 35 20 21 1 36 21 35 1 37 21 36 1 38 21 37 1 @MOLECULE FDBD03015 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0191 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0775 3 C2 0.0080 -0.8169 -1.1380 C.3 1 UNK1 0.0320 4 C3 0.0282 -2.1064 -0.7309 C.3 1 UNK1 0.2212 5 C4 0.0417 -3.3212 -1.6227 C.3 1 UNK1 0.0238 6 N 0.0348 -2.1082 0.6288 N.4 1 UNK1 0.0002 7 C5 0.0547 -3.2325 1.4466 C.3 1 UNK1 0.5638 8 N1 0.0758 -4.4691 1.0224 N.4 1 UNK1 -0.1759 9 C6 0.0910 -5.3153 2.0842 C.3 1 UNK1 0.1784 10 C7 0.1147 -6.7077 2.2031 C.3 1 UNK1 -0.0108 11 C8 0.1250 -7.2869 3.4516 C.3 1 UNK1 -0.0575 12 C9 0.1117 -6.4992 4.5938 C.3 1 UNK1 -0.0575 13 C10 0.0883 -5.1240 4.4942 C.3 1 UNK1 -0.0108 14 C11 0.0780 -4.5224 3.2441 C.3 1 UNK1 0.1784 15 N2 0.0610 -3.2089 2.8111 N.4 1 UNK1 -0.1759 16 N3 0.0230 -0.7748 1.0584 N.4 1 UNK1 -0.1557 17 H -0.0186 1.8539 1.0210 H 1 UNK1 0.0294 18 H1 -0.8991 1.8503 -0.4882 H 1 UNK1 0.0294 19 H2 0.8480 1.8741 -0.4961 H 1 UNK1 0.0294 20 H3 -0.0014 -0.4896 -2.1167 H 1 UNK1 0.0700 21 H4 0.0322 -3.0119 -2.6470 H 1 UNK1 0.0337 22 H5 -0.8223 -3.9199 -1.4229 H 1 UNK1 0.0337 23 H6 0.9248 -3.8943 -1.4314 H 1 UNK1 0.0337 24 H7 0.0800 -4.7447 0.0773 H 1 UNK1 0.3178 25 H8 0.1244 -7.2995 1.3577 H 1 UNK1 0.0661 26 H9 0.1428 -8.3150 3.5389 H 1 UNK1 0.0619 27 H10 0.1194 -6.9456 5.5242 H 1 UNK1 0.0619 28 H11 0.0785 -4.5437 5.3475 H 1 UNK1 0.0661 29 H12 0.0546 -2.4063 3.3812 H 1 UNK1 0.3178 30 H13 0.0293 -0.4703 1.9946 H 1 UNK1 0.2369 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 16 1 9 7 15 1 10 7 8 1 11 8 9 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 1 17 1 20 1 18 1 21 1 19 1 22 3 20 1 23 5 21 1 24 5 22 1 25 5 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 16 30 1 @MOLECULE FDBD03016 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0165 1.3620 0.0095 C.3 1 UNK1 -0.0575 2 C1 1.1672 2.0858 0.0021 C.3 1 UNK1 -0.0575 3 C2 2.3839 1.4361 -0.0130 C.3 1 UNK1 -0.0110 4 C3 2.4230 0.0491 -0.0209 C.3 1 UNK1 0.1731 5 C4 1.2237 -0.6844 -0.0133 C.3 1 UNK1 0.1731 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0110 7 N 1.5576 -1.9986 -0.0236 N.4 1 UNK1 -0.2352 8 C6 2.8635 -2.1215 -0.0368 C.3 1 UNK1 0.3074 9 C7 3.5961 -3.4035 -0.0502 C.3 1 UNK1 0.1594 10 C8 2.9776 -4.6057 -0.0551 C.3 1 UNK1 0.0105 11 S 4.2217 -5.8529 -0.0713 S.3 1 UNK1 -0.0830 12 C9 5.4416 -4.6560 -0.0700 C.3 1 UNK1 0.0657 13 N1 4.9211 -3.4794 -0.0643 N.3 1 UNK1 -0.2399 14 N2 3.4451 -0.8816 -0.0356 N.4 1 UNK1 -0.2352 15 H -0.9200 1.8605 0.0208 H 1 UNK1 0.0619 16 H1 1.1371 3.1173 0.0079 H 1 UNK1 0.0619 17 H2 3.2614 1.9793 -0.0184 H 1 UNK1 0.0661 18 H3 -0.8840 -0.5331 0.0076 H 1 UNK1 0.0661 19 H4 0.9174 -2.7466 -0.0215 H 1 UNK1 0.3114 20 H5 1.9579 -4.7645 -0.0502 H 1 UNK1 0.0718 21 H6 6.4552 -4.8501 -0.0733 H 1 UNK1 0.0907 22 H7 4.4106 -0.6891 -0.0437 H 1 UNK1 0.3114 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 8 14 1 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 1 15 1 18 2 16 1 19 3 17 1 20 6 18 1 21 7 19 1 22 10 20 1 23 12 21 1 24 14 22 1 @MOLECULE FDBD03017 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5814 0.2163 3.0468 C.3 1 UNK1 0.0833 2 O 0.4015 -0.8261 2.0522 O.3 1 UNK1 -0.4534 3 C1 -0.8045 -1.4220 2.0028 C.2 1 UNK1 0.4056 4 O1 -1.6826 -1.0805 2.7696 O.2 1 UNK1 -0.2261 5 N -1.0378 -2.3975 1.1026 N.am 1 UNK1 -0.2328 6 C2 -2.2453 -2.9941 1.0531 C.2 1 UNK1 0.1434 7 S -3.4828 -2.5129 2.1338 S.2 1 UNK1 -0.0181 8 N1 -2.4786 -3.9696 0.1528 N.am 1 UNK1 -0.2949 9 C3 -3.6917 -4.6629 0.1725 C.ar 1 UNK1 0.0583 10 C4 -4.8805 -3.9804 0.3793 C.ar 1 UNK1 -0.0384 11 C5 -6.0796 -4.6676 0.3990 C.ar 1 UNK1 -0.0599 12 C6 -6.1040 -6.0394 0.2128 C.ar 1 UNK1 -0.0596 13 C7 -4.9309 -6.7346 0.0052 C.ar 1 UNK1 -0.0345 14 C8 -3.7127 -6.0523 -0.0229 C.ar 1 UNK1 0.0851 15 N2 -2.5471 -6.7351 -0.2281 N.2 1 UNK1 -0.2501 16 C9 -2.2925 -7.8163 0.4619 C.2 1 UNK1 0.0705 17 C10 -1.0412 -8.4690 0.3215 C.ar 1 UNK1 0.1457 18 C11 -0.6487 -9.6046 0.9753 C.ar 1 UNK1 -0.0150 19 C12 0.6536 -9.8932 0.5363 C.ar 1 UNK1 -0.0233 20 C13 0.9951 -8.9358 -0.3532 C.ar 1 UNK1 0.0926 21 O2 -0.0311 -8.0822 -0.4847 O.2 1 UNK1 -0.4620 22 H 1.5949 0.6118 2.9793 H 1 UNK1 0.0661 23 H1 -0.1343 1.0182 2.8663 H 1 UNK1 0.0661 24 H2 0.4188 -0.1987 4.0415 H 1 UNK1 0.0661 25 H3 -0.3367 -2.6702 0.4902 H 1 UNK1 0.1599 26 H4 -1.8045 -4.1904 -0.5087 H 1 UNK1 0.1539 27 H5 -4.8697 -2.9104 0.5257 H 1 UNK1 0.0637 28 H6 -7.0030 -4.1314 0.5609 H 1 UNK1 0.0618 29 H7 -7.0459 -6.5676 0.2305 H 1 UNK1 0.0618 30 H8 -4.9548 -7.8046 -0.1396 H 1 UNK1 0.0639 31 H9 -3.0352 -8.2123 1.1387 H 1 UNK1 0.0867 32 H10 -1.2280 -10.1695 1.6907 H 1 UNK1 0.0656 33 H11 1.2671 -10.7244 0.8512 H 1 UNK1 0.0649 34 H12 1.9379 -8.8707 -0.8760 H 1 UNK1 0.1029 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 25 1 10 6 7 2 11 6 8 1 12 8 9 1 13 8 26 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 27 1 18 11 12 ar 19 11 28 1 20 12 13 ar 21 12 29 1 22 13 14 ar 23 13 30 1 24 14 15 1 25 15 16 2 26 16 17 1 27 16 31 1 28 17 21 ar 29 17 18 ar 30 18 19 ar 31 18 32 1 32 19 20 ar 33 19 33 1 34 20 21 ar 35 20 34 1 @MOLECULE FDBD03018 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7810 1.8703 0.2477 C.3 1 UNK1 -0.0305 2 C1 -0.7528 0.3904 0.6350 C.3 1 UNK1 0.0913 3 O -1.9026 -0.2829 0.0581 O.3 1 UNK1 -0.4504 4 C2 -2.0272 -1.6001 0.3058 C.2 1 UNK1 0.4058 5 O1 -1.1981 -2.1715 0.9853 O.2 1 UNK1 -0.2261 6 N -3.0719 -2.2850 -0.2001 N.am 1 UNK1 -0.2328 7 C3 -3.1967 -3.6039 0.0479 C.2 1 UNK1 0.1434 8 S -2.0282 -4.4091 1.0056 S.2 1 UNK1 -0.0181 9 N1 -4.2414 -4.2888 -0.4580 N.am 1 UNK1 -0.2951 10 C4 -4.3191 -5.6765 -0.2844 C.ar 1 UNK1 0.0541 11 C5 -3.1936 -6.4650 -0.4719 C.ar 1 UNK1 -0.0387 12 C6 -3.2725 -7.8341 -0.2996 C.ar 1 UNK1 -0.0599 13 C7 -4.4716 -8.4221 0.0597 C.ar 1 UNK1 -0.0599 14 C8 -5.5982 -7.6441 0.2487 C.ar 1 UNK1 -0.0387 15 C9 -5.5271 -6.2688 0.0831 C.ar 1 UNK1 0.0541 16 N2 -6.6670 -5.4785 0.2745 N.am 1 UNK1 -0.2937 17 C10 -7.8378 -5.8370 -0.2888 C.2 1 UNK1 0.1647 18 S1 -7.9624 -7.3209 -1.1335 S.2 1 UNK1 -0.0163 19 N3 -8.9070 -5.0300 -0.1873 N.am 1 UNK1 -0.1242 20 C11 -10.0761 -5.4253 -0.6462 C.2 1 UNK1 0.3786 21 O2 -10.1762 -6.5838 -1.3242 O.2 1 UNK1 -0.4673 22 O3 -11.1710 -4.6709 -0.4374 O.2 1 UNK1 -0.4518 23 C12 -10.9885 -3.4343 0.3014 C.3 1 UNK1 0.0912 24 C13 -12.3338 -2.7185 0.4381 C.3 1 UNK1 -0.0305 25 H 0.0821 2.3758 0.6808 H 1 UNK1 0.0262 26 H1 -0.7491 1.9624 -0.8379 H 1 UNK1 0.0262 27 H2 -1.6963 2.3270 0.6244 H 1 UNK1 0.0262 28 H3 0.1625 -0.0663 0.2584 H 1 UNK1 0.0695 29 H4 -0.7847 0.2983 1.7207 H 1 UNK1 0.0695 30 H5 -3.7340 -1.8288 -0.7427 H 1 UNK1 0.1599 31 H6 -4.9395 -3.8208 -0.9423 H 1 UNK1 0.1539 32 H7 -2.2557 -6.0093 -0.7529 H 1 UNK1 0.0637 33 H8 -2.3952 -8.4467 -0.4464 H 1 UNK1 0.0618 34 H9 -4.5279 -9.4924 0.1927 H 1 UNK1 0.0618 35 H10 -6.5331 -8.1067 0.5289 H 1 UNK1 0.0637 36 H11 -6.6141 -4.6731 0.8124 H 1 UNK1 0.1539 37 H12 -11.0552 -6.8321 -1.6416 H 1 UNK1 0.2967 38 H13 -10.5937 -3.6581 1.2924 H 1 UNK1 0.0695 39 H14 -10.2879 -2.7922 -0.2324 H 1 UNK1 0.0695 40 H15 -13.0345 -3.3606 0.9718 H 1 UNK1 0.0262 41 H16 -12.1968 -1.7902 0.9927 H 1 UNK1 0.0262 42 H17 -12.7287 -2.4947 -0.5530 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 31 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 32 1 21 12 13 ar 22 12 33 1 23 13 14 ar 24 13 34 1 25 14 15 ar 26 14 35 1 27 15 16 1 28 16 17 1 29 16 36 1 30 17 18 2 31 17 19 1 32 19 20 2 33 20 21 1 34 20 22 1 35 21 37 1 36 22 23 1 37 23 24 1 38 23 38 1 39 23 39 1 40 24 40 1 41 24 41 1 42 24 42 1 @MOLECULE FDBD03019 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6208 0.8837 -0.6228 C.3 1 UNK1 0.0833 2 O 0.4055 -0.4302 -0.0436 O.3 1 UNK1 -0.4534 3 C1 -0.7795 -1.0196 -0.2890 C.2 1 UNK1 0.4056 4 O1 -1.6111 -0.4518 -0.9685 O.2 1 UNK1 -0.2261 5 N -1.0434 -2.2397 0.2192 N.am 1 UNK1 -0.2328 6 C2 -2.2299 -2.8298 -0.0266 C.2 1 UNK1 0.1434 7 S -3.4019 -2.0296 -0.9842 S.2 1 UNK1 -0.0181 8 N1 -2.4938 -4.0499 0.4816 N.am 1 UNK1 -0.2951 9 C3 -3.7613 -4.6207 0.3104 C.ar 1 UNK1 0.0541 10 C4 -4.9010 -3.8528 0.4979 C.ar 1 UNK1 -0.0387 11 C5 -6.1508 -4.4180 0.3279 C.ar 1 UNK1 -0.0599 12 C6 -6.2697 -5.7487 -0.0291 C.ar 1 UNK1 -0.0599 13 C7 -5.1395 -6.5215 -0.2181 C.ar 1 UNK1 -0.0387 14 C8 -3.8811 -5.9613 -0.0549 C.ar 1 UNK1 0.0541 15 N2 -2.7347 -6.7420 -0.2462 N.am 1 UNK1 -0.2937 16 C9 -2.6485 -7.9626 0.3189 C.2 1 UNK1 0.1647 17 S1 -3.9879 -8.6100 1.1662 S.2 1 UNK1 -0.0163 18 N3 -1.5117 -8.6711 0.2173 N.am 1 UNK1 -0.1242 19 C10 -1.4606 -9.9034 0.6782 C.2 1 UNK1 0.3783 20 O2 -2.5053 -10.4115 1.3581 O.2 1 UNK1 -0.4673 21 O3 -0.3638 -10.6551 0.4694 O.2 1 UNK1 -0.4548 22 C11 0.7241 -10.0422 -0.2716 C.3 1 UNK1 0.0832 23 H 1.6124 1.2437 -0.3486 H 1 UNK1 0.0661 24 H1 0.5450 0.8191 -1.7083 H 1 UNK1 0.0661 25 H2 -0.1335 1.5747 -0.2465 H 1 UNK1 0.0661 26 H3 -0.3794 -2.6930 0.7618 H 1 UNK1 0.1599 27 H4 -1.8059 -4.5327 0.9659 H 1 UNK1 0.1539 28 H5 -4.8119 -2.8133 0.7771 H 1 UNK1 0.0637 29 H6 -7.0372 -3.8187 0.4747 H 1 UNK1 0.0618 30 H7 -7.2487 -6.1856 -0.1603 H 1 UNK1 0.0618 31 H8 -5.2361 -7.5605 -0.4966 H 1 UNK1 0.0637 32 H9 -2.0024 -6.4045 -0.7855 H 1 UNK1 0.1539 33 H10 -2.4213 -11.3206 1.6769 H 1 UNK1 0.2967 34 H11 1.5439 -10.7540 -0.3688 H 1 UNK1 0.0661 35 H12 0.3725 -9.7556 -1.2627 H 1 UNK1 0.0661 36 H13 1.0727 -9.1570 0.2603 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 26 1 10 6 7 2 11 6 8 1 12 8 9 1 13 8 27 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 28 1 18 11 12 ar 19 11 29 1 20 12 13 ar 21 12 30 1 22 13 14 ar 23 13 31 1 24 14 15 1 25 15 16 1 26 15 32 1 27 16 17 2 28 16 18 1 29 18 19 2 30 19 20 1 31 19 21 1 32 20 33 1 33 21 22 1 34 22 34 1 35 22 35 1 36 22 36 1 @MOLECULE FDBD03020 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0468 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0189 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0468 4 N -1.3723 -0.5112 0.0124 N.am 1 UNK1 -0.2968 5 C3 -1.6432 -1.7342 -0.4849 C.2 1 UNK1 0.3055 6 O -0.7469 -2.4166 -0.9421 O.2 1 UNK1 -0.2524 7 N1 -2.9076 -2.2007 -0.4753 N.am 1 UNK1 -0.2485 8 C4 -3.1859 -3.4576 -0.9864 C.ar 1 UNK1 0.1666 9 N2 -2.3100 -4.2585 -1.4866 N.ar 1 UNK1 -0.2245 10 C5 -2.7355 -5.4523 -1.9447 C.ar 1 UNK1 0.0803 11 C6 -1.9834 -6.4926 -2.5309 C.ar 1 UNK1 -0.0351 12 C7 -2.5979 -7.6482 -2.9413 C.ar 1 UNK1 -0.0597 13 C8 -3.9668 -7.8133 -2.7877 C.ar 1 UNK1 -0.0606 14 C9 -4.7211 -6.8118 -2.2184 C.ar 1 UNK1 -0.0458 15 C10 -4.1139 -5.6317 -1.7954 C.ar 1 UNK1 0.0408 16 S -4.7837 -4.1891 -1.0374 S.2 1 UNK1 -0.0520 17 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0247 18 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0247 19 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0247 20 H3 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0493 21 H4 0.2319 -0.1594 2.1383 H 1 UNK1 0.0247 22 H5 0.7568 -1.6008 1.2356 H 1 UNK1 0.0247 23 H6 1.7647 -0.1336 1.2338 H 1 UNK1 0.0247 24 H7 -2.0874 0.0333 0.3772 H 1 UNK1 0.1505 25 H8 -3.6227 -1.6562 -0.1105 H 1 UNK1 0.1583 26 H9 -0.9170 -6.3779 -2.6575 H 1 UNK1 0.0639 27 H10 -2.0108 -8.4368 -3.3884 H 1 UNK1 0.0618 28 H11 -4.4408 -8.7269 -3.1149 H 1 UNK1 0.0618 29 H12 -5.7866 -6.9417 -2.0994 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 am 12 4 24 1 13 5 6 2 14 5 7 am 15 7 8 1 16 7 25 1 17 8 16 ar 18 8 9 ar 19 9 10 ar 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 26 1 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar @MOLECULE FDBD03021 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0165 1.3678 0.0096 C.ar 1 UNK1 -0.0597 2 C1 1.1677 2.0900 0.0021 C.ar 1 UNK1 -0.0606 3 C2 2.3764 1.4298 -0.0130 C.ar 1 UNK1 -0.0459 4 C3 2.4142 0.0378 -0.0213 C.ar 1 UNK1 0.0400 5 C4 1.2282 -0.7022 -0.0140 C.ar 1 UNK1 0.0795 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0352 7 N 1.4406 -2.0332 -0.0236 N.ar 1 UNK1 -0.2327 8 C6 2.6616 -2.4488 -0.0379 C.ar 1 UNK1 0.1365 9 S 3.1479 -4.1422 -0.0532 S.3 1 UNK1 -0.0870 10 C7 4.9478 -3.9522 -0.0692 C.3 1 UNK1 0.0602 11 S1 5.5172 -3.4600 1.5769 S.3 1 UNK1 -0.0354 12 C8 5.3595 -5.0383 2.4489 C.1 1 UNK1 0.1337 13 N1 5.2606 -6.0288 2.9962 N.1 1 UNK1 -0.1837 14 S2 3.7715 -1.0855 -0.0410 S.2 1 UNK1 -0.0610 15 H -0.9197 1.8669 0.0210 H 1 UNK1 0.0618 16 H1 1.1431 3.1217 0.0078 H 1 UNK1 0.0618 17 H2 3.2567 1.9684 -0.0182 H 1 UNK1 0.0629 18 H3 -0.8865 -0.5288 0.0080 H 1 UNK1 0.0639 19 H4 5.2208 -3.2009 -0.7805 H 1 UNK1 0.0503 20 H5 5.4022 -4.8821 -0.3405 H 1 UNK1 0.0503 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 14 ar 6 4 5 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 8 9 1 11 8 14 ar 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 3 16 1 15 1 17 2 16 1 18 3 17 1 19 6 18 1 20 10 19 1 21 10 20 1 @MOLECULE FDBD03022 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.1385 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.1260 3 C1 -1.1783 -0.7264 0.0041 C.ar 1 UNK1 0.2368 4 C2 -2.4933 -0.2335 0.0139 C.ar 1 UNK1 0.1125 5 C3 -3.5667 -1.0945 0.0151 C.ar 1 UNK1 -0.0369 6 C4 -3.3761 -2.4657 0.0062 C.ar 1 UNK1 -0.0589 7 C5 -2.0913 -2.9727 -0.0040 C.ar 1 UNK1 -0.0413 8 C6 -1.0087 -2.1108 -0.0048 C.ar 1 UNK1 0.0936 9 S 0.7379 -2.3908 -0.0162 S.3 1 UNK1 0.0308 10 C7 1.1606 -0.6705 -0.0131 C.2 1 UNK1 0.4502 11 O 2.2798 -0.1921 -0.0183 O.2 1 UNK1 -0.2072 12 Cl -2.7676 1.4806 0.0252 Cl 1 UNK1 -0.0767 13 H 0.9861 1.8312 0.0070 H 1 UNK1 0.0988 14 H1 -0.5225 1.8058 0.8882 H 1 UNK1 0.0988 15 H2 -0.5315 1.8153 -0.8590 H 1 UNK1 0.0988 16 H3 -4.5257 -0.7133 0.0227 H 1 UNK1 0.0634 17 H4 -4.1872 -3.1038 0.0072 H 1 UNK1 0.0618 18 H5 -1.9389 -3.9934 -0.0110 H 1 UNK1 0.0631 @BOND 1 1 2 1 2 2 10 am 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 9 10 1 13 10 11 2 14 1 13 1 15 1 14 1 16 1 15 1 17 5 16 1 18 6 17 1 19 7 18 1 @MOLECULE FDBD03023 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.0995 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0542 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK1 0.1093 4 O -1.2235 -1.8324 -0.9488 O.2 1 UNK1 -0.4709 5 C3 -2.3125 -2.6255 -1.0680 C.2 1 UNK1 0.2436 6 N -3.3586 -2.4140 -0.3406 N.2 1 UNK1 -0.0905 7 S -4.4725 -3.5840 -0.7727 S.O2 1 UNK1 0.1027 8 O1 -4.6283 -4.4590 0.3360 O.2 1 UNK1 -0.1462 9 O2 -5.5488 -2.9301 -1.4308 O.2 1 UNK1 -0.1462 10 C4 -3.5330 -4.4428 -2.0046 C.ar 1 UNK1 0.1248 11 C5 -3.7634 -5.5175 -2.8141 C.ar 1 UNK1 -0.0341 12 C6 -2.7759 -5.9392 -3.6928 C.ar 1 UNK1 -0.0599 13 C7 -1.5689 -5.2641 -3.7372 C.ar 1 UNK1 -0.0609 14 C8 -1.3334 -4.1802 -2.9217 C.ar 1 UNK1 -0.0476 15 C9 -2.3232 -3.7357 -2.0314 C.ar 1 UNK1 0.0647 16 H 0.8709 1.8339 0.0036 H 1 UNK1 0.0533 17 H1 -0.9163 1.8096 0.0205 H 1 UNK1 0.0533 18 H2 0.9027 -0.5079 -0.0093 H 1 UNK1 0.0600 19 H3 -2.1001 -0.1193 -0.2397 H 1 UNK1 0.0742 20 H4 -1.4561 -1.1874 0.9840 H 1 UNK1 0.0742 21 H5 -4.6673 -6.0137 -2.7727 H 1 UNK1 0.0637 22 H6 -2.9405 -6.7506 -4.3089 H 1 UNK1 0.0618 23 H7 -0.8346 -5.5776 -4.3911 H 1 UNK1 0.0618 24 H8 -0.4250 -3.6924 -2.9652 H 1 UNK1 0.0626 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 15 1 6 5 6 2 7 6 7 1 8 7 8 2 9 7 9 2 10 7 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 1 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBD03024 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.1018 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0805 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK1 0.0240 4 S 1.5068 -1.6740 1.5288 S.3 1 UNK1 -0.0569 5 S1 0.1099 -3.1626 1.3413 S.O 1 UNK1 0.0854 6 O 0.6080 -3.9336 0.2566 O.2 1 UNK1 -0.2456 7 C3 0.2995 -4.0969 2.8846 C.3 1 UNK1 0.0514 8 C4 -0.6759 -5.2455 2.8995 C.2 1 UNK1 -0.0782 9 C5 -0.2354 -6.4792 2.8865 C.2 1 UNK1 -0.1018 10 H -0.9163 1.8096 0.0205 H 1 UNK1 0.0532 11 H1 0.8709 1.8339 0.0036 H 1 UNK1 0.0532 12 H2 -0.8845 -0.5322 0.0076 H 1 UNK1 0.0575 13 H3 2.1182 -0.0363 -0.1063 H 1 UNK1 0.0428 14 H4 1.3381 -1.4144 -0.8447 H 1 UNK1 0.0428 15 H5 0.1055 -3.4534 3.7172 H 1 UNK1 0.0452 16 H6 1.2979 -4.4759 2.9517 H 1 UNK1 0.0452 17 H7 -1.6909 -5.0602 2.9199 H 1 UNK1 0.0575 18 H8 0.7796 -6.6645 2.8661 H 1 UNK1 0.0532 19 H9 -0.9034 -7.2658 2.8967 H 1 UNK1 0.0532 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 1 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBD03025 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0790 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4914 3 C1 -1.2014 -0.6380 0.0101 C.ar 1 UNK1 0.1623 4 C2 -2.3767 0.1143 0.0196 C.ar 1 UNK1 -0.0157 5 C3 -3.5974 -0.4909 0.0339 C.ar 1 UNK1 -0.0499 6 C4 -3.6810 -1.8904 0.0406 C.ar 1 UNK1 -0.0022 7 C5 -4.9108 -2.5663 0.0803 C.ar 1 UNK1 0.0183 8 C6 -4.9153 -3.9493 0.0832 C.ar 1 UNK1 0.2159 9 C7 -6.2171 -4.6620 0.1630 C.ar 1 UNK1 0.0533 10 C8 -7.4029 -3.9665 -0.1002 C.ar 1 UNK1 -0.0025 11 C9 -8.5856 -4.6845 -0.0241 C.ar 1 UNK1 0.1670 12 C10 -8.5889 -6.0513 0.3012 C.ar 1 UNK1 0.1665 13 C11 -7.4082 -6.7346 0.5663 C.ar 1 UNK1 -0.0120 14 C12 -6.2271 -6.0135 0.4981 C.ar 1 UNK1 -0.0243 15 C13 -4.9174 -6.6929 0.8127 C.3 1 UNK1 0.0330 16 C14 -3.8148 -6.1183 -0.0701 C.3 1 UNK1 0.1550 17 N -3.7801 -4.6539 0.0076 N.ar 1 UNK1 -0.1961 18 C15 -2.6020 -4.0658 -0.0078 C.ar 1 UNK1 0.1831 19 C16 -2.4930 -2.6692 0.0145 C.ar 1 UNK1 0.0909 20 C17 -1.2452 -2.0193 0.0031 C.ar 1 UNK1 0.1748 21 O1 -0.0948 -2.7424 -0.0099 O.3 1 UNK1 -0.4907 22 C18 0.4415 -3.0853 -1.2893 C.3 1 UNK1 0.0790 23 O2 -9.8661 -6.4960 0.2968 O.3 1 UNK1 -0.4526 24 C19 -10.6873 -5.3114 0.3579 C.3 1 UNK1 0.2332 25 O3 -9.8612 -4.2813 -0.2236 O.3 1 UNK1 -0.4526 26 H 0.9865 1.7952 0.0023 H 1 UNK1 0.0660 27 H1 -0.5181 1.7698 0.8903 H 1 UNK1 0.0660 28 H2 -0.5348 1.7793 -0.8569 H 1 UNK1 0.0660 29 H3 -2.3205 1.1448 0.0157 H 1 UNK1 0.0655 30 H4 -4.4577 0.0791 0.0398 H 1 UNK1 0.0625 31 H5 -5.7977 -2.0393 0.1069 H 1 UNK1 0.0690 32 H6 -7.3966 -2.9629 -0.3404 H 1 UNK1 0.0663 33 H7 -7.4110 -7.7388 0.8044 H 1 UNK1 0.0658 34 H8 -5.0086 -7.7431 0.6295 H 1 UNK1 0.0375 35 H9 -4.6705 -6.5274 1.8406 H 1 UNK1 0.0375 36 H10 -3.9926 -6.4096 -1.0842 H 1 UNK1 0.1034 37 H11 -2.8749 -6.4975 0.2729 H 1 UNK1 0.1034 38 H12 -1.7464 -4.6421 -0.0367 H 1 UNK1 0.1384 39 H13 1.3410 -3.6500 -1.1593 H 1 UNK1 0.0660 40 H14 0.6574 -2.1916 -1.8367 H 1 UNK1 0.0660 41 H15 -0.2724 -3.6710 -1.8299 H 1 UNK1 0.0660 42 H16 -10.9353 -5.0728 1.3710 H 1 UNK1 0.1166 43 H17 -11.6186 -5.4300 -0.1554 H 1 UNK1 0.1166 @BOND 1 1 2 1 2 2 3 1 3 3 20 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 19 ar 8 6 7 ar 9 7 8 ar 10 8 17 ar 11 8 9 1 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 11 25 1 16 11 12 ar 17 12 13 ar 18 12 23 1 19 13 14 ar 20 14 15 1 21 15 16 1 22 16 17 1 23 17 18 ar 24 18 19 ar 25 19 20 ar 26 20 21 1 27 21 22 1 28 23 24 1 29 24 25 1 30 1 26 1 31 1 27 1 32 1 28 1 33 4 29 1 34 5 30 1 35 7 31 1 36 10 32 1 37 13 33 1 38 15 34 1 39 15 35 1 40 16 36 1 41 16 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 22 41 1 46 24 42 1 47 24 43 1 @MOLECULE FDBD03026 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0586 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0214 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0586 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 -0.0413 5 C4 0.2213 -0.1507 -2.4872 C.ar 1 UNK1 -0.0579 6 C5 0.8660 -0.5949 -3.6265 C.ar 1 UNK1 -0.0551 7 C6 1.9981 -1.3798 -3.5194 C.ar 1 UNK1 -0.0090 8 C7 2.7004 -1.8638 -4.7618 C.3 1 UNK1 -0.0363 9 C8 2.4877 -1.7217 -2.2675 C.ar 1 UNK1 0.1200 10 C9 1.8422 -1.2694 -1.1255 C.ar 1 UNK1 -0.0165 11 O 3.6010 -2.4935 -2.1595 O.3 1 UNK1 -0.5065 12 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0235 13 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0235 14 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0235 15 H3 0.5197 -0.3586 0.8688 H 1 UNK1 0.0343 16 H4 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0235 17 H5 -1.9341 -0.1885 0.8933 H 1 UNK1 0.0235 18 H6 -1.4189 -1.6035 0.0070 H 1 UNK1 0.0235 19 H7 -0.6243 0.4352 -2.5692 H 1 UNK1 0.0620 20 H8 0.5015 -0.3401 -4.5577 H 1 UNK1 0.0621 21 H9 2.1836 -1.5039 -5.6268 H 1 UNK1 0.0279 22 H10 2.7106 -2.9337 -4.7719 H 1 UNK1 0.0279 23 H11 3.7057 -1.4975 -4.7688 H 1 UNK1 0.0279 24 H12 2.2097 -1.5151 -0.1930 H 1 UNK1 0.0657 25 H13 4.0363 -2.7985 -2.9312 H 1 UNK1 0.2921 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 10 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 7 9 ar 10 9 10 ar 11 9 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBD03027 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.0994 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0759 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK1 -0.0438 4 C3 1.3172 -0.7397 -0.0145 C.3 1 UNK1 -0.0100 5 C4 1.4188 -1.6330 1.2210 C.3 1 UNK1 -0.0272 6 C5 2.6301 -2.5149 1.1534 C.2 1 UNK1 -0.0772 7 C6 3.2425 -2.8226 0.0166 C.2 1 UNK1 -0.0119 8 C7 4.4496 -3.7245 0.0393 C.3 1 UNK1 -0.0367 9 C8 2.7549 -2.2932 -1.2614 C.2 1 UNK1 0.1592 10 O 3.4144 -2.3946 -2.2747 O.2 1 UNK1 -0.2924 11 C9 1.4004 -1.6152 -1.2731 C.3 1 UNK1 0.0169 12 H -0.9163 1.8096 0.0205 H 1 UNK1 0.0534 13 H1 0.8709 1.8339 0.0036 H 1 UNK1 0.0534 14 H2 -2.1152 -0.0911 0.0217 H 1 UNK1 0.0274 15 H3 -1.3326 -1.3959 0.8809 H 1 UNK1 0.0274 16 H4 -1.3493 -1.3865 -0.8662 H 1 UNK1 0.0274 17 H5 2.1179 -0.0299 -0.0143 H 1 UNK1 0.0353 18 H6 0.5437 -2.2457 1.2818 H 1 UNK1 0.0313 19 H7 1.5020 -1.0081 2.0855 H 1 UNK1 0.0313 20 H8 3.0057 -2.9013 2.0335 H 1 UNK1 0.0576 21 H9 4.6605 -4.0128 1.0479 H 1 UNK1 0.0278 22 H10 5.2917 -3.2036 -0.3663 H 1 UNK1 0.0278 23 H11 4.2537 -4.5974 -0.5476 H 1 UNK1 0.0278 24 H12 1.3024 -1.0080 -2.1487 H 1 UNK1 0.0351 25 H13 0.6138 -2.3405 -1.2827 H 1 UNK1 0.0351 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 11 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBD03028 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0706 1.4534 -0.4281 C.3 1 UNK1 -0.0440 2 C1 -0.0090 -0.0143 -0.0918 C.2 1 UNK1 -0.0793 3 C2 1.1400 -0.6431 -0.1112 C.2 1 UNK1 -0.0806 4 C3 2.4153 0.1248 -0.3461 C.3 1 UNK1 0.0029 5 C4 3.3764 -0.1399 0.7840 C.ar 1 UNK1 0.0938 6 C5 3.3649 0.6678 1.9098 C.ar 1 UNK1 0.1322 7 C6 4.2498 0.4316 2.9597 C.ar 1 UNK1 -0.0185 8 C7 5.1414 -0.5998 2.8938 C.ar 1 UNK1 -0.0424 9 C8 5.1666 -1.4259 1.7646 C.ar 1 UNK1 0.0714 10 C9 6.1117 -2.5401 1.6665 C.2 1 UNK1 -0.0336 11 C10 6.0867 -3.3060 0.5448 C.2 1 UNK1 0.0811 12 C11 5.1660 -3.0151 -0.4828 C.2 1 UNK1 0.4812 13 O 5.1543 -3.7097 -1.4832 O.2 1 UNK1 -0.1910 14 O1 4.3019 -1.9925 -0.3866 O.3 1 UNK1 -0.5179 15 C12 4.2712 -1.1957 0.7031 C.ar 1 UNK1 0.2809 16 O2 2.4845 1.6979 1.9902 O.3 1 UNK1 -0.4945 17 C13 2.5231 2.4931 3.1769 C.3 1 UNK1 0.0788 18 C14 -1.2694 -0.7587 0.2667 C.3 1 UNK1 -0.0440 19 H 0.9128 1.8089 -0.6548 H 1 UNK1 0.0274 20 H1 -0.4617 1.9948 0.4079 H 1 UNK1 0.0274 21 H2 -0.7067 1.5986 -1.2762 H 1 UNK1 0.0274 22 H3 1.1719 -1.6643 0.0344 H 1 UNK1 0.0575 23 H4 2.1981 1.1715 -0.3918 H 1 UNK1 0.0360 24 H5 2.8555 -0.1888 -1.2696 H 1 UNK1 0.0360 25 H6 4.2310 1.0405 3.7927 H 1 UNK1 0.0654 26 H7 5.7948 -0.7698 3.6743 H 1 UNK1 0.0627 27 H8 6.7786 -2.7381 2.4288 H 1 UNK1 0.0630 28 H9 6.7399 -4.0987 0.4450 H 1 UNK1 0.0748 29 H10 3.7067 -1.8279 -1.0913 H 1 UNK1 0.5656 30 H11 1.7846 3.2647 3.1133 H 1 UNK1 0.0660 31 H12 3.4924 2.9346 3.2790 H 1 UNK1 0.0660 32 H13 2.3213 1.8753 4.0269 H 1 UNK1 0.0660 33 H14 -2.1023 -0.0880 0.2302 H 1 UNK1 0.0274 34 H15 -1.1778 -1.1603 1.2542 H 1 UNK1 0.0274 35 H16 -1.4229 -1.5563 -0.4299 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 18 1 4 3 4 1 5 4 5 1 6 5 15 ar 7 5 6 ar 8 6 7 ar 9 6 16 1 10 7 8 ar 11 8 9 ar 12 9 15 ar 13 9 10 1 14 10 11 2 15 11 12 1 16 12 13 2 17 12 14 1 18 14 15 1 19 16 17 1 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 7 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 14 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBD03029 39 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4601 0.0101 C.3 1 UNK1 0.1410 2 N 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.1986 3 C1 -0.1073 -0.5536 -1.1863 C.ar 1 UNK1 0.1829 4 C2 0.0032 -1.9397 -1.3803 C.ar 1 UNK1 0.0917 5 C3 0.3413 -2.7469 -0.2637 C.ar 1 UNK1 0.0050 6 C4 0.5182 -4.1192 -0.4285 C.ar 1 UNK1 -0.0494 7 C5 0.3524 -4.6858 -1.6617 C.ar 1 UNK1 -0.0155 8 C6 -0.0043 -3.9122 -2.7622 C.ar 1 UNK1 0.1671 9 C7 -0.1810 -2.5424 -2.6315 C.ar 1 UNK1 0.1796 10 O -0.5092 -2.0614 -3.8610 O.3 1 UNK1 -0.4518 11 C8 -1.0418 -3.1613 -4.6097 C.3 1 UNK1 0.2333 12 O1 -0.2424 -4.2205 -4.0683 O.3 1 UNK1 -0.4526 13 C9 0.4791 -2.0776 1.0294 C.ar 1 UNK1 0.0548 14 C10 1.0033 -2.7548 2.1418 C.ar 1 UNK1 -0.0471 15 C11 1.0929 -2.1562 3.3504 C.ar 1 UNK1 -0.0529 16 C12 0.5943 -0.8518 3.5457 C.ar 1 UNK1 -0.0079 17 C13 0.7327 -0.2224 4.7926 C.ar 1 UNK1 -0.0082 18 C14 0.1075 0.9658 5.0276 C.ar 1 UNK1 0.1668 19 C15 -0.6841 1.5531 4.0282 C.ar 1 UNK1 0.1670 20 C16 -0.7611 0.9907 2.7752 C.ar 1 UNK1 -0.0021 21 C17 -0.0494 -0.1717 2.4773 C.ar 1 UNK1 0.0576 22 C18 0.1211 -0.7078 1.1264 C.ar 1 UNK1 0.2231 23 O2 -1.2449 2.6672 4.5776 O.3 1 UNK1 -0.4526 24 C19 -0.3735 3.0752 5.6409 C.3 1 UNK1 0.2332 25 O3 0.0679 1.7944 6.1077 O.3 1 UNK1 -0.4526 26 H 0.0764 1.8125 1.0160 H 1 UNK1 0.0993 27 H1 -0.9415 1.8065 -0.4042 H 1 UNK1 0.0993 28 H2 0.7972 1.8311 -0.5756 H 1 UNK1 0.0993 29 H3 -0.2800 0.0530 -2.0032 H 1 UNK1 0.1384 30 H4 0.7742 -4.7075 0.3798 H 1 UNK1 0.0625 31 H5 0.4938 -5.7014 -1.7781 H 1 UNK1 0.0655 32 H6 -0.8869 -3.0412 -5.6616 H 1 UNK1 0.1166 33 H7 -2.0996 -3.2999 -4.5280 H 1 UNK1 0.1166 34 H8 1.3267 -3.7290 2.0347 H 1 UNK1 0.0626 35 H9 1.5307 -2.6590 4.1382 H 1 UNK1 0.0624 36 H10 1.3071 -0.6587 5.5306 H 1 UNK1 0.0661 37 H11 -1.3492 1.4315 2.0507 H 1 UNK1 0.0663 38 H12 -0.8997 3.6147 6.4004 H 1 UNK1 0.1166 39 H13 0.4103 3.7428 5.3496 H 1 UNK1 0.1166 @BOND 1 1 2 1 2 2 22 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 1 14 10 11 1 15 11 12 1 16 13 22 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 21 ar 21 16 17 ar 22 17 18 ar 23 18 25 1 24 18 19 ar 25 19 20 ar 26 19 23 1 27 20 21 ar 28 21 22 ar 29 23 24 1 30 24 25 1 31 1 26 1 32 1 27 1 33 1 28 1 34 3 29 1 35 6 30 1 36 7 31 1 37 11 32 1 38 11 33 1 39 14 34 1 40 15 35 1 41 17 36 1 42 20 37 1 43 24 38 1 44 24 39 1 @MOLECULE FDBD03030 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0519 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0601 3 C2 0.7636 -0.5273 -1.2143 C.3 1 UNK1 0.0128 4 C3 -0.0361 -0.9767 -2.4164 C.3 1 UNK1 -0.0447 5 C4 0.9645 -1.4670 -3.4782 C.3 1 UNK1 -0.0399 6 C5 1.8329 -2.6070 -2.9543 C.3 1 UNK1 0.0114 7 C6 0.9212 -3.8263 -2.8022 C.3 1 UNK1 -0.0522 8 C7 2.8797 -2.9840 -3.9448 C.2 1 UNK1 -0.0704 9 C8 4.1653 -3.1103 -3.6579 C.2 1 UNK1 -0.0178 10 C9 4.6405 -2.8641 -2.2858 C.2 1 UNK1 0.1817 11 O 5.8117 -3.0197 -1.9946 O.2 1 UNK1 -0.2876 12 C10 3.6647 -2.4248 -1.2754 C.2 1 UNK1 -0.0003 13 C11 2.3861 -2.2978 -1.5851 C.2 1 UNK1 -0.0131 14 C12 1.4060 -1.7993 -0.5771 C.3 1 UNK1 0.1291 15 O1 1.8778 -1.3003 0.6891 O.3 1 UNK1 -0.4564 16 C13 0.8164 -0.5401 1.1794 C.2 1 UNK1 0.3109 17 O2 0.5744 -0.3407 2.3463 O.2 1 UNK1 -0.2505 18 C14 4.1276 -2.1173 0.1254 C.3 1 UNK1 -0.0360 19 H -0.5561 1.8705 0.8691 H 1 UNK1 0.0238 20 H1 -0.4992 1.8808 -0.8773 H 1 UNK1 0.0238 21 H2 0.9846 1.8960 0.0452 H 1 UNK1 0.0238 22 H3 -1.0222 -0.3128 0.0227 H 1 UNK1 0.0415 23 H4 1.3810 0.2441 -1.6249 H 1 UNK1 0.0348 24 H5 -0.6072 -0.1583 -2.8024 H 1 UNK1 0.0270 25 H6 -0.7149 -1.7589 -2.1475 H 1 UNK1 0.0270 26 H7 1.5969 -0.6515 -3.7609 H 1 UNK1 0.0277 27 H8 0.4083 -1.8307 -4.3168 H 1 UNK1 0.0277 28 H9 0.1470 -3.6070 -2.0969 H 1 UNK1 0.0241 29 H10 1.4951 -4.6596 -2.4541 H 1 UNK1 0.0241 30 H11 0.4839 -4.0650 -3.7491 H 1 UNK1 0.0241 31 H12 2.5831 -3.1580 -4.9178 H 1 UNK1 0.0582 32 H13 4.8346 -3.3812 -4.3952 H 1 UNK1 0.0653 33 H14 0.8089 -2.6611 -0.3636 H 1 UNK1 0.0785 34 H15 5.1839 -2.2735 0.1943 H 1 UNK1 0.0279 35 H16 3.6259 -2.7620 0.8164 H 1 UNK1 0.0279 36 H17 3.9017 -1.0981 0.3600 H 1 UNK1 0.0279 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 14 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 6 8 1 11 8 9 2 12 9 10 1 13 10 11 2 14 10 12 1 15 12 13 2 16 12 18 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 2 21 1 19 1 22 1 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 14 33 1 36 18 34 1 37 18 35 1 38 18 36 1 @MOLECULE FDBD03031 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0247 1.3521 -0.2844 C.ar 1 UNK1 -0.0214 2 C1 1.1571 2.0714 -0.2512 C.ar 1 UNK1 0.0436 3 C2 2.3699 1.4114 -0.1767 C.ar 1 UNK1 -0.0260 4 C3 2.4035 0.0241 -0.1350 C.ar 1 UNK1 0.0570 5 C4 1.2133 -0.6993 -0.1685 C.ar 1 UNK1 0.1488 6 C5 0.0016 -0.0309 -0.2431 C.ar 1 UNK1 0.0848 7 Cl -1.4836 -0.9287 -0.2850 Cl 1 UNK1 -0.0797 8 O 1.2405 -2.0589 -0.1283 O.3 1 UNK1 -0.5042 9 S 3.9475 -0.8195 -0.0407 S.3 1 UNK1 -0.0820 10 C6 5.1220 0.4849 -0.1950 C.ar 1 UNK1 0.0570 11 C7 5.8026 0.9444 0.9244 C.ar 1 UNK1 -0.0260 12 C8 6.7239 1.9682 0.8009 C.ar 1 UNK1 0.0436 13 C9 6.9692 2.5370 -0.4366 C.ar 1 UNK1 -0.0214 14 C10 6.2942 2.0837 -1.5564 C.ar 1 UNK1 0.0848 15 C11 5.3740 1.0538 -1.4415 C.ar 1 UNK1 0.1488 16 O1 4.7098 0.6072 -2.5416 O.3 1 UNK1 -0.5042 17 Cl1 6.6050 2.8008 -3.1065 Cl 1 UNK1 -0.0797 18 Cl2 7.5742 2.5416 2.2016 Cl 1 UNK1 -0.0835 19 Cl3 1.1169 3.8061 -0.3038 Cl 1 UNK1 -0.0835 20 H -0.9279 1.8483 -0.3401 H 1 UNK1 0.0648 21 H1 3.2499 1.9499 -0.1521 H 1 UNK1 0.0644 22 H2 2.0603 -2.5098 -0.0779 H 1 UNK1 0.2923 23 H3 5.6210 0.5221 1.8483 H 1 UNK1 0.0644 24 H4 7.6572 3.3011 -0.5246 H 1 UNK1 0.0648 25 H5 4.0879 -0.0892 -2.4628 H 1 UNK1 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 19 1 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 5 8 1 10 6 7 1 11 9 10 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 18 1 17 13 14 ar 18 14 15 ar 19 14 17 1 20 15 16 1 21 1 20 1 22 3 21 1 23 8 22 1 24 11 23 1 25 13 24 1 26 16 25 1 @MOLECULE FDBD03032 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3794 0.0096 C.ar 1 UNK1 -0.0399 2 C1 1.1696 2.0873 0.0021 C.ar 1 UNK1 -0.0185 3 C2 2.3802 1.4101 -0.0131 C.ar 1 UNK1 0.1204 4 C3 2.3970 0.0230 -0.0207 C.ar 1 UNK1 -0.0002 5 C4 3.7107 -0.7151 -0.0368 C.3 1 UNK1 0.0046 6 C5 4.2223 -0.8608 1.3732 C.ar 1 UNK1 -0.0002 7 C6 5.1169 0.0604 1.8825 C.ar 1 UNK1 -0.0364 8 C7 5.5869 -0.0730 3.1771 C.ar 1 UNK1 0.0415 9 C8 5.1621 -1.1289 3.9639 C.ar 1 UNK1 -0.0399 10 C9 4.2679 -2.0524 3.4580 C.ar 1 UNK1 -0.0185 11 C10 3.7908 -1.9169 2.1625 C.ar 1 UNK1 0.1204 12 O 2.9109 -2.8245 1.6629 O.3 1 UNK1 -0.5065 13 Cl 6.7116 1.0856 3.8147 Cl 1 UNK1 -0.0835 14 C11 1.2086 -0.6813 -0.0132 C.ar 1 UNK1 -0.0364 15 C12 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0415 16 Cl1 -1.4900 -0.8913 0.0115 Cl 1 UNK1 -0.0835 17 O1 3.5485 2.1048 -0.0210 O.3 1 UNK1 -0.5065 18 H -0.9175 1.8828 0.0209 H 1 UNK1 0.0633 19 H1 1.1552 3.1192 0.0078 H 1 UNK1 0.0654 20 H2 4.4211 -0.1662 -0.6190 H 1 UNK1 0.0364 21 H3 3.5699 -1.6846 -0.4671 H 1 UNK1 0.0364 22 H4 5.4349 0.8486 1.2971 H 1 UNK1 0.0636 23 H5 5.5135 -1.2266 4.9293 H 1 UNK1 0.0633 24 H6 3.9550 -2.8426 4.0435 H 1 UNK1 0.0654 25 H7 2.5890 -2.7324 0.7878 H 1 UNK1 0.2921 26 H8 1.2207 -1.7132 -0.0189 H 1 UNK1 0.0636 27 H9 3.5365 3.0417 -0.0159 H 1 UNK1 0.2921 @BOND 1 1 15 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 17 1 6 4 5 1 7 4 14 ar 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 13 1 14 9 10 ar 15 10 11 ar 16 11 12 1 17 14 15 ar 18 15 16 1 19 1 18 1 20 2 19 1 21 5 20 1 22 5 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 14 26 1 28 17 27 1 @MOLECULE FDBD03033 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0143 1.4018 0.3272 C.ar 1 UNK1 -0.0616 2 C1 0.1976 0.2050 0.9953 C.ar 1 UNK1 -0.0600 3 C2 1.3921 -0.4779 0.8768 C.ar 1 UNK1 -0.0405 4 C3 2.4102 0.0388 0.0853 C.ar 1 UNK1 0.0313 5 C4 2.2226 1.2414 -0.5845 C.ar 1 UNK1 -0.0405 6 C5 1.0257 1.9190 -0.4615 C.ar 1 UNK1 -0.0600 7 N 3.6201 -0.6492 -0.0365 N.pl3 1 UNK1 -0.3145 8 C6 3.6442 -2.0427 0.0612 C.ar 1 UNK1 0.0313 9 C7 2.5438 -2.7882 -0.3433 C.ar 1 UNK1 -0.0405 10 C8 2.5710 -4.1654 -0.2453 C.ar 1 UNK1 -0.0600 11 C9 3.6917 -4.8026 0.2553 C.ar 1 UNK1 -0.0616 12 C10 4.7886 -4.0636 0.6592 C.ar 1 UNK1 -0.0600 13 C11 4.7707 -2.6865 0.5578 C.ar 1 UNK1 -0.0405 14 H -0.8793 1.9101 0.4174 H 1 UNK1 0.0618 15 H1 -0.5591 -0.1783 1.5831 H 1 UNK1 0.0618 16 H2 1.5283 -1.3710 1.3756 H 1 UNK1 0.0636 17 H3 2.9769 1.6279 -1.1733 H 1 UNK1 0.0636 18 H4 0.8858 2.8124 -0.9587 H 1 UNK1 0.0618 19 H5 4.4557 -0.1521 -0.1912 H 1 UNK1 0.1522 20 H6 1.7070 -2.3133 -0.7166 H 1 UNK1 0.0636 21 H7 1.7541 -4.7197 -0.5460 H 1 UNK1 0.0618 22 H8 3.7095 -5.8319 0.3276 H 1 UNK1 0.0618 23 H9 5.6215 -4.5418 1.0368 H 1 UNK1 0.0618 24 H10 5.5932 -2.1362 0.8506 H 1 UNK1 0.0636 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 1 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBD03034 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0292 1.5107 0.0090 C.3 1 UNK1 0.0075 2 C1 0.2180 0.0478 0.2733 C.ar 1 UNK1 0.0196 3 C2 0.3325 -0.4109 1.5729 C.ar 1 UNK1 0.0663 4 C3 0.5595 -1.7548 1.8161 C.ar 1 UNK1 0.0611 5 C4 0.6718 -2.6414 0.7598 C.ar 1 UNK1 -0.0200 6 C5 0.5575 -2.1867 -0.5404 C.ar 1 UNK1 0.0840 7 C6 0.3250 -0.8401 -0.7862 C.ar 1 UNK1 0.1400 8 O 0.2122 -0.3911 -2.0644 O.3 1 UNK1 -0.5050 9 Cl 0.6991 -3.2996 -1.8653 Cl 1 UNK1 -0.0797 10 Cl1 0.7040 -2.3281 3.4484 Cl 1 UNK1 -0.0820 11 Cl2 0.1920 0.6993 2.9002 Cl 1 UNK1 -0.0816 12 C7 1.2796 2.1952 -0.2904 C.ar 1 UNK1 0.0196 13 C8 1.6673 2.4038 -1.6014 C.ar 1 UNK1 0.0663 14 C9 2.8696 3.0326 -1.8769 C.ar 1 UNK1 0.0611 15 C10 3.6851 3.4539 -0.8415 C.ar 1 UNK1 -0.0200 16 C11 3.3006 3.2475 0.4700 C.ar 1 UNK1 0.0840 17 C12 2.0930 2.6214 0.7483 C.ar 1 UNK1 0.1400 18 O1 1.7133 2.4176 2.0376 O.3 1 UNK1 -0.5050 19 Cl3 4.3246 3.7758 1.7685 Cl 1 UNK1 -0.0797 20 Cl4 3.3548 3.2924 -3.5234 Cl 1 UNK1 -0.0820 21 Cl5 0.6461 1.8763 -2.9025 Cl 1 UNK1 -0.0816 22 H -0.4767 1.9584 0.8717 H 1 UNK1 0.0365 23 H1 -0.6865 1.6157 -0.8288 H 1 UNK1 0.0365 24 H2 0.8410 -3.6428 0.9429 H 1 UNK1 0.0648 25 H3 0.0553 0.5178 -2.2296 H 1 UNK1 0.2922 26 H4 4.5809 3.9225 -1.0486 H 1 UNK1 0.0648 27 H5 0.8982 1.9950 2.2247 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 1 12 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 4 10 1 9 5 6 ar 10 6 7 ar 11 6 9 1 12 7 8 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 13 21 1 17 14 15 ar 18 14 20 1 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 1 23 1 22 1 24 1 23 1 25 5 24 1 26 8 25 1 27 15 26 1 28 18 27 1 @MOLECULE FDBD03035 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0078 1.3071 0.2647 C.ar 1 UNK1 -0.0432 2 C1 1.1969 2.0194 0.2222 C.ar 1 UNK1 -0.0523 3 C2 2.3785 1.3200 0.0313 C.ar 1 UNK1 0.0109 4 C3 2.3325 -0.0543 -0.1094 C.ar 1 UNK1 0.0341 5 N 1.1831 -0.6988 -0.0641 N.ar 1 UNK1 -0.2629 6 C4 0.0399 -0.0663 0.1164 C.ar 1 UNK1 0.0276 7 C5 3.6964 2.0488 -0.0227 C.3 1 UNK1 0.1427 8 C6 4.7898 1.1484 0.4917 C.ar 1 UNK1 -0.0071 9 C7 5.3745 0.2209 -0.3503 C.ar 1 UNK1 -0.0538 10 C8 6.3774 -0.6052 0.1209 C.ar 1 UNK1 -0.0430 11 C9 6.7961 -0.5037 1.4356 C.ar 1 UNK1 0.0410 12 C10 6.2107 0.4247 2.2778 C.ar 1 UNK1 -0.0430 13 C11 5.2118 1.2541 1.8039 C.ar 1 UNK1 -0.0538 14 Cl 8.0554 -1.5414 2.0284 Cl 1 UNK1 -0.0835 15 C12 3.9962 2.4399 -1.4469 C.ar 1 UNK1 -0.0071 16 C13 3.6453 1.5956 -2.4837 C.ar 1 UNK1 -0.0538 17 C14 3.9200 1.9537 -3.7901 C.ar 1 UNK1 -0.0430 18 C15 4.5462 3.1575 -4.0600 C.ar 1 UNK1 0.0410 19 C16 4.8971 4.0021 -3.0219 C.ar 1 UNK1 -0.0430 20 C17 4.6168 3.6454 -1.7163 C.ar 1 UNK1 -0.0538 21 Cl1 4.8920 3.6078 -5.7005 Cl 1 UNK1 -0.0835 22 O 3.6250 3.2229 0.7887 O.3 1 UNK1 -0.3750 23 H -0.8898 1.7966 0.4053 H 1 UNK1 0.0633 24 H1 1.2020 3.0457 0.3301 H 1 UNK1 0.0622 25 H2 3.2079 -0.5820 -0.2515 H 1 UNK1 0.0833 26 H3 -0.8408 -0.6034 0.1472 H 1 UNK1 0.0829 27 H4 5.0621 0.1453 -1.3310 H 1 UNK1 0.0622 28 H5 6.8138 -1.2975 -0.5078 H 1 UNK1 0.0632 29 H6 6.5198 0.4979 3.2597 H 1 UNK1 0.0632 30 H7 4.7809 1.9524 2.4297 H 1 UNK1 0.0622 31 H8 3.1781 0.6977 -2.2822 H 1 UNK1 0.0622 32 H9 3.6581 1.3233 -4.5640 H 1 UNK1 0.0632 33 H10 5.3680 4.8982 -3.2223 H 1 UNK1 0.0632 34 H11 4.8709 4.2791 -0.9424 H 1 UNK1 0.0622 35 H12 3.4320 2.9712 1.7054 H 1 UNK1 0.2114 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 15 1 10 7 22 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 14 1 17 12 13 ar 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 18 21 1 24 19 20 ar 25 1 23 1 26 2 24 1 27 4 25 1 28 6 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 16 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 22 35 1 @MOLECULE FDBD03036 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0545 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0375 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 0.0147 5 N -2.7870 -2.5706 0.0149 N.am 1 UNK1 -0.2811 6 C4 -3.0152 -3.8988 0.0099 C.2 1 UNK1 0.4012 7 O -2.0811 -4.6758 -0.0032 O.2 1 UNK1 -0.2265 8 O1 -4.2783 -4.3649 0.0195 O.3 1 UNK1 -0.4374 9 C5 -4.4490 -5.8068 0.0134 C.3 1 UNK1 0.1551 10 C6 -5.8849 -6.1310 0.0253 C.1 1 UNK1 -0.0502 11 C7 -7.0300 -6.3895 0.0349 C.1 1 UNK1 -0.0266 12 I -9.0784 -6.8520 0.0519 I 1 UNK1 0.0181 13 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0230 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0230 15 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0230 16 H3 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0263 17 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0263 18 H5 -1.9435 -0.1821 0.9097 H 1 UNK1 0.0280 19 H6 -1.9605 -0.1726 -0.8702 H 1 UNK1 0.0280 20 H7 -0.9024 -2.4150 -0.8923 H 1 UNK1 0.0463 21 H8 -0.8854 -2.4246 0.8875 H 1 UNK1 0.0463 22 H9 -3.5327 -1.9503 0.0253 H 1 UNK1 0.1520 23 H10 -3.9900 -6.2232 -0.8833 H 1 UNK1 0.0839 24 H11 -3.9730 -6.2328 0.8966 H 1 UNK1 0.0839 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 am 15 5 22 1 16 6 7 2 17 6 8 1 18 8 9 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 11 3 23 11 12 1 @MOLECULE FDBD03037 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6866 -0.2553 1.3456 C.3 1 UNK1 -0.0253 2 C1 0.0969 -0.3984 -0.0589 C.3 1 UNK1 0.1069 3 C2 0.8149 -1.5274 -0.8009 C.3 1 UNK1 -0.0253 4 C3 -1.3945 -0.7240 0.0450 C.3 1 UNK1 -0.0253 5 O 0.2710 0.8463 -0.7861 O.2 1 UNK1 -0.4440 6 C4 1.5358 1.2781 -0.9665 C.2 1 UNK1 0.3905 7 N 2.5392 0.5818 -0.4938 N.2 1 UNK1 -0.1594 8 C5 3.8235 0.9639 -0.7638 C.ar 1 UNK1 0.1598 9 C6 4.4585 1.8955 0.0623 C.ar 1 UNK1 -0.0172 10 C7 5.7568 2.2711 -0.2243 C.ar 1 UNK1 -0.0564 11 C8 6.3837 1.7053 -1.3279 C.ar 1 UNK1 -0.0368 12 C9 5.6988 0.7904 -2.1027 C.ar 1 UNK1 0.0835 13 C10 6.3769 0.1753 -3.2998 C.3 1 UNK1 0.1596 14 O1 7.7419 0.5963 -3.3425 O.2 1 UNK1 -0.3868 15 N1 8.4427 0.1620 -4.4937 N.2 1 UNK1 -0.0756 16 C11 9.6657 0.5598 -4.7004 C.2 1 UNK1 0.2032 17 C12 10.3603 0.1974 -5.9583 C.ar 1 UNK1 0.0118 18 C13 11.6715 0.6170 -6.1799 C.ar 1 UNK1 -0.0522 19 C14 12.3130 0.2764 -7.3531 C.ar 1 UNK1 -0.0611 20 C15 11.6579 -0.4798 -8.3085 C.ar 1 UNK1 -0.0617 21 C16 10.3571 -0.8991 -8.0944 C.ar 1 UNK1 -0.0611 22 C17 9.7072 -0.5696 -6.9225 C.ar 1 UNK1 -0.0522 23 C18 10.3611 1.3733 -3.6797 C.ar 1 UNK1 0.3564 24 N2 11.1680 0.9327 -2.7322 N.ar 1 UNK1 -0.1958 25 N3 11.5688 1.9495 -2.0501 N.ar 1 UNK1 -0.0031 26 N4 11.0469 3.0243 -2.5278 N.ar 1 UNK1 0.1370 27 N5 10.3011 2.7191 -3.5352 N.ar 1 UNK1 -0.0444 28 C19 9.5274 3.6503 -4.3601 C.3 1 UNK1 0.1703 29 N6 4.4615 0.4430 -1.8066 N.ar 1 UNK1 -0.2291 30 O2 1.7673 2.4271 -1.6336 O.2 1 UNK1 -0.4655 31 H 0.5583 -1.1725 1.8815 H 1 UNK1 0.0268 32 H1 0.1844 0.5342 1.8646 H 1 UNK1 0.0268 33 H2 1.7296 -0.0275 1.2730 H 1 UNK1 0.0268 34 H3 0.6866 -2.4446 -0.2650 H 1 UNK1 0.0268 35 H4 1.8579 -1.2997 -0.8736 H 1 UNK1 0.0268 36 H5 0.4024 -1.6275 -1.7831 H 1 UNK1 0.0268 37 H6 -1.5228 -1.6412 0.5809 H 1 UNK1 0.0268 38 H7 -1.8070 -0.8240 -0.9372 H 1 UNK1 0.0268 39 H8 -1.8966 0.0656 0.5640 H 1 UNK1 0.0268 40 H9 3.9647 2.2970 0.8747 H 1 UNK1 0.0655 41 H10 6.2503 2.9569 0.3683 H 1 UNK1 0.0619 42 H11 7.3531 1.9668 -1.5664 H 1 UNK1 0.0637 43 H12 5.8785 0.4899 -4.1928 H 1 UNK1 0.0790 44 H13 6.3347 -0.8912 -3.2247 H 1 UNK1 0.0790 45 H14 12.1611 1.1812 -5.4679 H 1 UNK1 0.0624 46 H15 13.2834 0.5864 -7.5182 H 1 UNK1 0.0618 47 H16 12.1416 -0.7322 -9.1845 H 1 UNK1 0.0618 48 H17 9.8718 -1.4594 -8.8125 H 1 UNK1 0.0618 49 H18 8.7398 -0.8902 -6.7600 H 1 UNK1 0.0624 50 H19 11.4189 -0.0062 -2.5748 H 1 UNK1 0.1967 51 H20 9.0077 3.1059 -5.1206 H 1 UNK1 0.1018 52 H21 10.1888 4.3570 -4.8162 H 1 UNK1 0.1018 53 H22 8.8206 4.1682 -3.7460 H 1 UNK1 0.1018 54 H23 1.0494 2.9253 -1.9718 H 1 UNK1 0.2969 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 30 1 8 7 8 1 9 8 29 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 12 29 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 16 17 1 20 16 23 1 21 17 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 23 27 ar 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 4 38 1 41 4 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 13 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 24 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 30 54 1 @MOLECULE FDBD03038 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0622 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0213 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0938 4 O 0.7379 -1.9493 -1.2648 O.3 1 UNK1 -0.4504 5 C3 1.3360 -2.5468 -2.3127 C.2 1 UNK1 0.4003 6 O1 1.8281 -1.8734 -3.1963 O.2 1 UNK1 -0.2265 7 N 1.3889 -3.8917 -2.3815 N.am 1 UNK1 -0.2811 8 C4 2.0397 -4.5418 -3.5217 C.3 1 UNK1 0.0159 9 C5 1.9617 -6.0607 -3.3555 C.3 1 UNK1 -0.0245 10 C6 2.6414 -6.7397 -4.5463 C.3 1 UNK1 -0.0003 11 N1 2.5665 -8.1980 -4.3867 N.3 1 UNK1 -0.3083 12 C7 1.1761 -8.6655 -4.4648 C.3 1 UNK1 -0.0130 13 C8 3.4078 -8.8801 -5.3792 C.3 1 UNK1 -0.0130 14 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0231 15 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0231 16 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0231 17 H3 0.5293 -0.3651 0.8851 H 1 UNK1 0.0295 18 H4 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0295 19 H5 0.1910 -0.1364 -2.1398 H 1 UNK1 0.0698 20 H6 1.7408 -0.1202 -1.2645 H 1 UNK1 0.0698 21 H7 0.9961 -4.4293 -1.6761 H 1 UNK1 0.1520 22 H8 1.5347 -4.2507 -4.4427 H 1 UNK1 0.0463 23 H9 3.0845 -4.2345 -3.5674 H 1 UNK1 0.0463 24 H10 2.4667 -6.3519 -2.4344 H 1 UNK1 0.0293 25 H11 0.9170 -6.3681 -3.3098 H 1 UNK1 0.0293 26 H12 2.1364 -6.4485 -5.4673 H 1 UNK1 0.0427 27 H13 3.6862 -6.4323 -4.5920 H 1 UNK1 0.0427 28 H14 0.7568 -8.3980 -5.4348 H 1 UNK1 0.0391 29 H15 1.1494 -9.7484 -4.3436 H 1 UNK1 0.0391 30 H16 0.5903 -8.1968 -3.6741 H 1 UNK1 0.0391 31 H17 4.4443 -8.5675 -5.2532 H 1 UNK1 0.0391 32 H18 3.3338 -9.9585 -5.2386 H 1 UNK1 0.0391 33 H19 3.0693 -8.6205 -6.3823 H 1 UNK1 0.0391 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 5 6 2 13 5 7 am 14 7 8 1 15 7 21 1 16 8 9 1 17 8 22 1 18 8 23 1 19 9 10 1 20 9 24 1 21 9 25 1 22 10 11 1 23 10 26 1 24 10 27 1 25 11 12 1 26 11 13 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 @MOLECULE FDBD03039 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0223 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0387 3 C2 0.0055 -0.6806 -1.2034 C.ar 1 UNK1 -0.0406 4 C3 0.0244 -2.0667 -1.1999 C.ar 1 UNK1 -0.0583 5 C4 0.0391 -2.7236 0.0213 C.ar 1 UNK1 -0.0369 6 C5 0.0345 -1.9800 1.1859 C.ar 1 UNK1 0.0814 7 C6 0.0504 -2.6832 2.5186 C.3 1 UNK1 0.1595 8 O 0.0686 -4.0970 2.3110 O.2 1 UNK1 -0.3872 9 N 0.0846 -4.8546 3.5072 N.2 1 UNK1 -0.0890 10 C7 0.1019 -6.1468 3.4541 C.2 1 UNK1 0.0841 11 C8 0.1051 -6.8461 2.1192 C.3 1 UNK1 -0.0186 12 C9 0.1186 -6.9366 4.7011 C.ar 1 UNK1 -0.0005 13 C10 0.1430 -8.3319 4.6470 C.ar 1 UNK1 -0.0514 14 C11 0.1585 -9.0641 5.8153 C.ar 1 UNK1 -0.0425 15 C12 0.1493 -8.4185 7.0408 C.ar 1 UNK1 0.0457 16 C13 0.1250 -7.0354 7.1010 C.ar 1 UNK1 -0.0113 17 C14 0.1157 -6.2917 5.9393 C.ar 1 UNK1 -0.0467 18 C15 0.1151 -6.3410 8.4385 C.3 1 UNK1 0.0414 19 N1 -1.2161 -6.4567 9.0390 N.am 1 UNK1 -0.2770 20 C16 -1.4616 -5.9069 10.2447 C.2 1 UNK1 0.4003 21 O1 -0.5787 -5.3153 10.8338 O.2 1 UNK1 -0.2265 22 O2 -2.6851 -6.0132 10.7966 O.3 1 UNK1 -0.4537 23 C17 -2.8774 -5.3969 12.0971 C.3 1 UNK1 0.0833 24 Cl 0.1676 -9.3474 8.5073 Cl 1 UNK1 -0.0832 25 N2 0.0219 -0.6618 1.1446 N.ar 1 UNK1 -0.2533 26 H 1.0042 1.8801 0.0026 H 1 UNK1 0.0292 27 H1 -0.5455 1.8639 -0.8728 H 1 UNK1 0.0292 28 H2 -0.5286 1.8543 0.9071 H 1 UNK1 0.0292 29 H3 -0.0066 -0.1362 -2.1360 H 1 UNK1 0.0635 30 H4 0.0272 -2.6219 -2.1263 H 1 UNK1 0.0619 31 H5 0.0536 -3.8027 0.0616 H 1 UNK1 0.0637 32 H6 0.9391 -2.3863 3.0756 H 1 UNK1 0.0790 33 H7 -0.8407 -2.4105 3.0840 H 1 UNK1 0.0790 34 H8 1.1334 -7.0007 1.7924 H 1 UNK1 0.0294 35 H9 -0.3952 -7.8100 2.2127 H 1 UNK1 0.0294 36 H10 -0.4206 -6.2334 1.3868 H 1 UNK1 0.0294 37 H11 0.1495 -8.8364 3.6921 H 1 UNK1 0.0624 38 H12 0.1774 -10.1432 5.7748 H 1 UNK1 0.0632 39 H13 0.0968 -5.2130 5.9875 H 1 UNK1 0.0628 40 H14 0.8513 -6.8056 9.0945 H 1 UNK1 0.0513 41 H15 0.3624 -5.2881 8.3030 H 1 UNK1 0.0513 42 H16 -1.9209 -6.9290 8.5687 H 1 UNK1 0.1523 43 H17 -2.6806 -4.3273 12.0250 H 1 UNK1 0.0661 44 H18 -3.9043 -5.5560 12.4263 H 1 UNK1 0.0661 45 H19 -2.1917 -5.8448 12.8164 H 1 UNK1 0.0661 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 25 ar 6 2 3 ar 7 3 4 ar 8 3 29 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 1 14 6 25 ar 15 7 8 1 16 7 32 1 17 7 33 1 18 8 9 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 34 1 23 11 35 1 24 11 36 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 37 1 29 14 15 ar 30 14 38 1 31 15 16 ar 32 15 24 1 33 16 17 ar 34 16 18 1 35 17 39 1 36 18 19 1 37 18 40 1 38 18 41 1 39 19 20 am 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD03040 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0609 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0267 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0609 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK1 0.0440 5 H -1.9435 -0.1821 0.9097 H 1 UNK1 0.0517 6 C4 -2.1733 -0.0268 -1.2266 C.3 1 UNK1 0.0307 7 N -3.5079 -0.6288 -1.2788 N.am 1 UNK1 -0.3096 8 C5 -4.3446 -0.3261 -2.2911 C.2 1 UNK1 0.2441 9 O -3.9919 0.4465 -3.1608 O.2 1 UNK1 -0.2702 10 C6 -5.6914 -0.9336 -2.3438 C.ar 1 UNK1 0.0367 11 C7 -6.1016 -1.8166 -1.3437 C.ar 1 UNK1 -0.0494 12 C8 -7.3599 -2.3797 -1.3986 C.ar 1 UNK1 -0.0581 13 C9 -8.2143 -2.0712 -2.4422 C.ar 1 UNK1 -0.0504 14 C10 -9.5871 -2.6905 -2.4959 C.3 1 UNK1 -0.0397 15 C11 -7.8140 -1.1963 -3.4365 C.ar 1 UNK1 -0.0581 16 C12 -6.5604 -0.6222 -3.3907 C.ar 1 UNK1 -0.0494 17 N1 -1.4134 -1.9985 0.0048 N.am 1 UNK1 -0.2765 18 C13 -1.2915 -2.6772 1.1628 C.2 1 UNK1 0.4008 19 O1 -1.1980 -2.0741 2.2136 O.2 1 UNK1 -0.2265 20 O2 -1.2732 -4.0234 1.1554 O.3 1 UNK1 -0.4413 21 C14 -1.1392 -4.6879 2.4395 C.3 1 UNK1 0.1886 22 C15 -1.1381 -6.2037 2.2316 C.3 1 UNK1 0.4237 23 F -0.0652 -6.5606 1.4077 F 1 UNK1 -0.1671 24 F1 -1.0090 -6.8440 3.4688 F 1 UNK1 -0.1671 25 F2 -2.3389 -6.5926 1.6283 F 1 UNK1 -0.1671 26 H1 1.0039 1.9031 0.0027 H 1 UNK1 0.0233 27 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0233 28 H3 -0.5289 1.8773 0.9072 H 1 UNK1 0.0233 29 H4 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0314 30 H5 0.2319 -0.1594 2.1383 H 1 UNK1 0.0233 31 H6 0.7568 -1.6008 1.2356 H 1 UNK1 0.0233 32 H7 1.7647 -0.1336 1.2338 H 1 UNK1 0.0233 33 H8 -2.2658 1.0581 -1.1763 H 1 UNK1 0.0480 34 H9 -1.6150 -0.3027 -2.1212 H 1 UNK1 0.0480 35 H10 -3.7893 -1.2453 -0.5849 H 1 UNK1 0.1491 36 H11 -5.4354 -2.0588 -0.5289 H 1 UNK1 0.0625 37 H12 -7.6785 -3.0631 -0.6254 H 1 UNK1 0.0620 38 H13 -10.2948 -2.0517 -1.9675 H 1 UNK1 0.0278 39 H14 -9.8981 -2.7951 -3.5353 H 1 UNK1 0.0278 40 H15 -9.5614 -3.6726 -2.0237 H 1 UNK1 0.0278 41 H16 -8.4858 -0.9594 -4.2482 H 1 UNK1 0.0620 42 H17 -6.2493 0.0609 -4.1673 H 1 UNK1 0.0625 43 H18 -1.4881 -2.4799 -0.8339 H 1 UNK1 0.1524 44 H19 -0.2036 -4.3849 2.9095 H 1 UNK1 0.0789 45 H20 -1.9751 -4.4099 3.0814 H 1 UNK1 0.0789 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 17 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 am 18 7 35 1 19 8 9 2 20 8 10 1 21 10 16 ar 22 10 11 ar 23 11 12 ar 24 11 36 1 25 12 13 ar 26 12 37 1 27 13 14 1 28 13 15 ar 29 14 38 1 30 14 39 1 31 14 40 1 32 15 16 ar 33 15 41 1 34 16 42 1 35 17 18 am 36 17 43 1 37 18 19 2 38 18 20 1 39 20 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 24 1 45 22 25 1 @MOLECULE FDBD03041 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1915 1.5251 0.1252 C.3 1 UNK1 -0.0307 2 C1 0.2414 -0.0040 0.1257 C.3 1 UNK1 0.0870 3 O 0.6894 -0.4664 -1.1501 O.3 1 UNK1 -0.4886 4 C2 0.7906 -1.8128 -1.3186 C.ar 1 UNK1 0.1620 5 C3 0.4600 -2.6678 -0.2797 C.ar 1 UNK1 -0.0145 6 C4 0.5624 -4.0355 -0.4493 C.ar 1 UNK1 -0.0367 7 C5 0.9970 -4.5556 -1.6609 C.ar 1 UNK1 0.0401 8 C6 1.3290 -3.7020 -2.7038 C.ar 1 UNK1 0.0050 9 C7 1.2207 -2.3313 -2.5361 C.ar 1 UNK1 0.1636 10 O1 1.5449 -1.4930 -3.5566 O.3 1 UNK1 -0.4885 11 C8 1.9901 -2.0946 -4.7739 C.3 1 UNK1 0.0870 12 C9 2.3060 -1.0018 -5.7971 C.3 1 UNK1 -0.0307 13 N 1.1011 -5.9428 -1.8308 N.am 1 UNK1 -0.2510 14 C10 0.2065 -6.7626 -1.2441 C.2 1 UNK1 0.4048 15 O2 -0.6389 -6.3064 -0.4999 O.2 1 UNK1 -0.2261 16 O3 0.2495 -8.0871 -1.4827 O.3 1 UNK1 -0.4474 17 C11 -0.7449 -8.9094 -0.8169 C.3 1 UNK1 0.0991 18 C12 -1.9868 -9.0256 -1.7029 C.3 1 UNK1 -0.0279 19 C13 -0.1672 -10.3033 -0.5633 C.3 1 UNK1 -0.0279 20 H 1.1870 1.9211 -0.0757 H 1 UNK1 0.0262 21 H1 -0.4978 1.8660 -0.6473 H 1 UNK1 0.0262 22 H2 -0.1502 1.8778 1.0984 H 1 UNK1 0.0262 23 H3 0.9307 -0.3449 0.8982 H 1 UNK1 0.0694 24 H4 -0.7541 -0.4000 0.3266 H 1 UNK1 0.0694 25 H5 0.1224 -2.2650 0.6638 H 1 UNK1 0.0656 26 H6 0.3043 -4.7004 0.3617 H 1 UNK1 0.0637 27 H7 1.6675 -4.1062 -3.6463 H 1 UNK1 0.0674 28 H8 2.8876 -2.6826 -4.5816 H 1 UNK1 0.0694 29 H9 1.2073 -2.7440 -5.1658 H 1 UNK1 0.0694 30 H10 3.0888 -0.3524 -5.4052 H 1 UNK1 0.0262 31 H11 2.6457 -1.4607 -6.7257 H 1 UNK1 0.0262 32 H12 1.4086 -0.4138 -5.9895 H 1 UNK1 0.0262 33 H13 1.8170 -6.3130 -2.3706 H 1 UNK1 0.1582 34 H14 -1.0182 -8.4510 0.1335 H 1 UNK1 0.0729 35 H15 -1.7135 -9.4840 -2.6533 H 1 UNK1 0.0265 36 H16 -2.7333 -9.6429 -1.2031 H 1 UNK1 0.0265 37 H17 -2.3984 -8.0326 -1.8835 H 1 UNK1 0.0265 38 H18 0.7176 -10.2206 0.0679 H 1 UNK1 0.0265 39 H19 -0.9137 -10.9206 -0.0635 H 1 UNK1 0.0265 40 H20 0.1061 -10.7617 -1.5137 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 13 1 17 8 9 ar 18 8 27 1 19 9 10 1 20 10 11 1 21 11 12 1 22 11 28 1 23 11 29 1 24 12 30 1 25 12 31 1 26 12 32 1 27 13 14 am 28 13 33 1 29 14 15 2 30 14 16 1 31 16 17 1 32 17 18 1 33 17 19 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE FDBD03042 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6410 2.0838 -0.2820 C.3 1 UNK1 -0.0530 2 C1 0.6929 0.5559 -0.2206 C.3 1 UNK1 0.0312 3 C2 1.7729 0.1218 0.7723 C.3 1 UNK1 -0.0530 4 C3 -0.6649 0.0174 0.2350 C.3 1 UNK1 -0.0530 5 C4 1.0174 0.0089 -1.5868 C.2 1 UNK1 0.2481 6 O 1.1251 0.7586 -2.5274 O.2 1 UNK1 -0.2856 7 C5 1.2077 -1.4736 -1.7793 C.3 1 UNK1 0.3673 8 N -0.1009 -2.1265 -1.8667 N.4 1 UNK1 -0.1426 9 C6 -0.7123 -2.8552 -0.8824 C.3 1 UNK1 0.1925 10 C7 -1.8927 -3.2699 -1.3808 C.3 1 UNK1 0.0704 11 N1 -1.9990 -2.8070 -2.6352 N.4 1 UNK1 -0.3095 12 C8 -0.9317 -2.1170 -2.9313 C.3 1 UNK1 0.2488 13 O1 1.9382 -1.7075 -2.9850 O.3 1 UNK1 -0.4268 14 C9 2.6964 -2.8343 -3.0383 C.3 1 UNK1 0.1283 15 C10 3.5250 -3.0630 -4.1271 C.3 1 UNK1 -0.0183 16 C11 4.2948 -4.2088 -4.1795 C.3 1 UNK1 -0.0399 17 C12 4.2395 -5.1283 -3.1470 C.3 1 UNK1 0.0412 18 C13 3.4134 -4.9022 -2.0604 C.3 1 UNK1 -0.0399 19 C14 2.6470 -3.7543 -2.0012 C.3 1 UNK1 -0.0183 20 Cl 5.2075 -6.5678 -3.2154 Cl 1 UNK1 -0.0835 21 H 0.4106 2.4721 0.6881 H 1 UNK1 0.0239 22 H1 -0.1144 2.3874 -0.9764 H 1 UNK1 0.0239 23 H2 1.5905 2.4604 -0.6006 H 1 UNK1 0.0239 24 H3 1.5425 0.5102 1.7423 H 1 UNK1 0.0239 25 H4 2.7224 0.4983 0.4537 H 1 UNK1 0.0239 26 H5 1.8091 -0.9467 0.8153 H 1 UNK1 0.0239 27 H6 -0.8954 0.4058 1.2050 H 1 UNK1 0.0239 28 H7 -0.6286 -1.0511 0.2780 H 1 UNK1 0.0239 29 H8 -1.4202 0.3210 -0.4594 H 1 UNK1 0.0239 30 H9 1.7515 -1.8742 -0.9494 H 1 UNK1 0.1663 31 H10 -0.3402 -3.0495 0.0604 H 1 UNK1 0.1393 32 H11 -2.5927 -3.8433 -0.8846 H 1 UNK1 0.0869 33 H12 -2.7619 -2.9632 -3.2375 H 1 UNK1 0.1705 34 H13 -0.7523 -1.6427 -3.8301 H 1 UNK1 0.1599 35 H14 3.5663 -2.3776 -4.8975 H 1 UNK1 0.0654 36 H15 4.9115 -4.3791 -4.9892 H 1 UNK1 0.0633 37 H16 3.3697 -5.5915 -1.2936 H 1 UNK1 0.0633 38 H17 2.0382 -3.5813 -1.1861 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 13 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 13 14 1 15 14 19 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 20 1 21 18 19 1 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 19 38 1 @MOLECULE FDBD03043 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4178 -0.0519 0.8396 C.ar 1 UNK1 -0.0617 2 C1 0.3835 1.0068 0.4550 C.ar 1 UNK1 -0.0613 3 C2 1.7197 0.7948 0.1713 C.ar 1 UNK1 -0.0513 4 C3 2.2547 -0.4758 0.2726 C.ar 1 UNK1 0.0330 5 C4 1.4536 -1.5344 0.6581 C.ar 1 UNK1 -0.0513 6 C5 0.1170 -1.3226 0.9404 C.ar 1 UNK1 -0.0613 7 C6 3.7112 -0.7071 -0.0376 C.3 1 UNK1 0.2487 8 C7 4.0496 -2.1575 0.1923 C.ar 1 UNK1 0.0330 9 C8 4.5413 -2.9256 -0.8465 C.ar 1 UNK1 -0.0513 10 C9 4.8517 -4.2560 -0.6357 C.ar 1 UNK1 -0.0613 11 C10 4.6708 -4.8183 0.6141 C.ar 1 UNK1 -0.0617 12 C11 4.1799 -4.0500 1.6532 C.ar 1 UNK1 -0.0613 13 C12 3.8736 -2.7184 1.4434 C.ar 1 UNK1 -0.0513 14 C13 3.9811 -0.3503 -1.4766 C.ar 1 UNK1 0.0512 15 C14 4.9580 0.5771 -1.7874 C.ar 1 UNK1 -0.0499 16 C15 5.2057 0.9044 -3.1072 C.ar 1 UNK1 -0.0612 17 C16 4.4767 0.3047 -4.1174 C.ar 1 UNK1 -0.0604 18 C17 3.4998 -0.6226 -3.8079 C.ar 1 UNK1 -0.0429 19 C18 3.2553 -0.9549 -2.4872 C.ar 1 UNK1 0.0514 20 Cl 2.0283 -2.1196 -2.0976 Cl 1 UNK1 -0.0830 21 N 4.5357 0.1311 0.8363 N.4 1 UNK1 -0.1693 22 C19 5.8995 0.0932 0.9476 C.3 1 UNK1 0.1901 23 C20 6.2423 1.0257 1.8568 C.3 1 UNK1 0.0704 24 N1 5.1185 1.6168 2.2888 N.4 1 UNK1 -0.3096 25 C21 4.0927 1.0896 1.6782 C.3 1 UNK1 0.2466 26 H -1.4153 0.1064 1.0515 H 1 UNK1 0.0618 27 H1 -0.0158 1.9554 0.3797 H 1 UNK1 0.0618 28 H2 2.3179 1.5851 -0.1161 H 1 UNK1 0.0623 29 H3 1.8533 -2.4827 0.7351 H 1 UNK1 0.0623 30 H4 -0.4815 -2.1132 1.2264 H 1 UNK1 0.0618 31 H5 4.6767 -2.5058 -1.7795 H 1 UNK1 0.0623 32 H6 5.2185 -4.8295 -1.4114 H 1 UNK1 0.0618 33 H7 4.9022 -5.8116 0.7714 H 1 UNK1 0.0618 34 H8 4.0421 -4.4705 2.5855 H 1 UNK1 0.0618 35 H9 3.5135 -2.1431 2.2208 H 1 UNK1 0.0623 36 H10 5.5024 1.0251 -1.0338 H 1 UNK1 0.0623 37 H11 5.9351 1.5967 -3.3387 H 1 UNK1 0.0618 38 H12 4.6621 0.5495 -5.1027 H 1 UNK1 0.0618 39 H13 2.9528 -1.0671 -4.5617 H 1 UNK1 0.0632 40 H14 6.5416 -0.5301 0.4336 H 1 UNK1 0.1393 41 H15 7.2015 1.2467 2.1668 H 1 UNK1 0.0869 42 H16 5.0744 2.3351 2.9606 H 1 UNK1 0.1705 43 H17 3.1064 1.3603 1.8159 H 1 UNK1 0.1599 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 7 14 1 10 7 21 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 1 24 21 25 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 1 26 1 30 2 27 1 31 3 28 1 32 5 29 1 33 6 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 @MOLECULE FDBD03044 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.1005 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0658 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK1 0.0667 4 O -1.2235 -1.8324 -0.9488 O.3 1 UNK1 -0.3616 5 C3 -2.4073 -2.6295 -1.0216 C.3 1 UNK1 0.1443 6 C4 -3.3614 -2.0322 -2.0578 C.3 1 UNK1 0.1820 7 N -3.8098 -0.7128 -1.6055 N.4 1 UNK1 -0.1848 8 C5 -4.9089 -0.4491 -0.8335 C.3 1 UNK1 0.1887 9 C6 -4.9483 0.8851 -0.6546 C.3 1 UNK1 0.0703 10 N1 -3.9018 1.4214 -1.2998 N.4 1 UNK1 -0.3096 11 C7 -3.2126 0.4697 -1.8675 C.3 1 UNK1 0.2454 12 C8 -2.0426 -4.0347 -1.4257 C.3 1 UNK1 0.0056 13 C9 -0.8810 -4.2697 -2.1374 C.3 1 UNK1 -0.0531 14 C10 -0.5459 -5.5581 -2.5083 C.3 1 UNK1 -0.0430 15 C11 -1.3728 -6.6139 -2.1671 C.3 1 UNK1 0.0424 16 C12 -2.5349 -6.3795 -1.4547 C.3 1 UNK1 -0.0247 17 C13 -2.8674 -5.0900 -1.0795 C.3 1 UNK1 0.0482 18 Cl -4.3258 -4.7947 -0.1853 Cl 1 UNK1 -0.0831 19 Cl1 -0.9520 -8.2322 -2.6337 Cl 1 UNK1 -0.0835 20 H 0.8709 1.8339 0.0036 H 1 UNK1 0.0532 21 H1 -0.9163 1.8096 0.0205 H 1 UNK1 0.0532 22 H2 0.9027 -0.5079 -0.0093 H 1 UNK1 0.0589 23 H3 -2.1001 -0.1193 -0.2397 H 1 UNK1 0.0604 24 H4 -1.4561 -1.1874 0.9840 H 1 UNK1 0.0604 25 H5 -2.8854 -2.6463 -0.0645 H 1 UNK1 0.0711 26 H6 -4.2082 -2.6756 -2.1756 H 1 UNK1 0.1061 27 H7 -2.8544 -1.9346 -2.9950 H 1 UNK1 0.1061 28 H8 -5.5786 -1.1399 -0.4603 H 1 UNK1 0.1392 29 H9 -5.6591 1.4039 -0.1156 H 1 UNK1 0.0869 30 H10 -3.6874 2.3815 -1.3389 H 1 UNK1 0.1705 31 H11 -2.3535 0.5993 -2.4244 H 1 UNK1 0.1598 32 H12 -0.2638 -3.4827 -2.3918 H 1 UNK1 0.0622 33 H13 0.3212 -5.7329 -3.0399 H 1 UNK1 0.0632 34 H14 -3.1537 -7.1661 -1.2031 H 1 UNK1 0.0647 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 12 1 7 6 7 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 17 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 19 1 19 16 17 1 20 17 18 1 21 1 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 16 34 1 @MOLECULE FDBD03045 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3631 1.2537 1.1430 C.3 1 UNK1 -0.0413 2 C1 -0.1909 -0.2665 1.1541 C.3 1 UNK1 0.0635 3 C2 -1.2880 -0.9282 1.9905 C.3 1 UNK1 -0.0413 4 C3 -0.1813 -0.8286 -0.2896 C.3 1 UNK1 0.0714 5 O 1.1880 -0.6063 -0.6989 O.3 1 UNK1 -0.3539 6 C4 1.9863 -0.8626 0.4685 C.3 1 UNK1 0.1414 7 C5 2.4791 -2.3109 0.4490 C.3 1 UNK1 -0.0184 8 C6 3.1837 0.0896 0.4943 C.3 1 UNK1 -0.0064 9 C7 4.0938 -0.2031 -0.7002 C.3 1 UNK1 -0.0449 10 C8 5.2912 0.7491 -0.6745 C.3 1 UNK1 -0.0275 11 C9 6.1876 0.4608 -1.8510 C.ar 1 UNK1 -0.0473 12 C10 7.2081 -0.4641 -1.7318 C.ar 1 UNK1 -0.0572 13 C11 8.0306 -0.7290 -2.8105 C.ar 1 UNK1 -0.0431 14 C12 7.8325 -0.0681 -4.0098 C.ar 1 UNK1 0.0410 15 C13 6.8111 0.8575 -4.1284 C.ar 1 UNK1 -0.0431 16 C14 5.9857 1.1173 -3.0507 C.ar 1 UNK1 -0.0572 17 Cl 8.8656 -0.3998 -5.3649 Cl 1 UNK1 -0.0835 18 N 1.1495 -0.6388 1.6585 N.am 1 UNK1 -0.2066 19 C15 1.5278 -0.7498 2.9473 C.2 1 UNK1 0.4922 20 O1 0.7631 -0.4280 3.8348 O.2 1 UNK1 -0.1974 21 N1 2.7546 -1.2177 3.2515 N.am 1 UNK1 -0.0734 22 C16 3.2304 -1.5113 4.5077 C.2 1 UNK1 0.1942 23 C17 4.4929 -1.9476 4.3529 C.2 1 UNK1 0.0968 24 N2 4.7895 -1.9250 3.0438 N.2 1 UNK1 -0.1960 25 C18 3.7582 -1.4957 2.3722 C.2 1 UNK1 0.2699 26 H -0.3669 1.6196 2.1485 H 1 UNK1 0.0251 27 H1 -1.2889 1.5043 0.6688 H 1 UNK1 0.0251 28 H2 0.4461 1.7004 0.6040 H 1 UNK1 0.0251 29 H3 -1.2740 -0.5239 2.9811 H 1 UNK1 0.0251 30 H4 -1.1162 -1.9834 2.0335 H 1 UNK1 0.0251 31 H5 -2.2410 -0.7400 1.5419 H 1 UNK1 0.0251 32 H6 -0.8646 -0.2956 -0.9173 H 1 UNK1 0.0582 33 H7 -0.4860 -1.8524 -0.3524 H 1 UNK1 0.0582 34 H8 3.0868 -2.4692 -0.4173 H 1 UNK1 0.0274 35 H9 1.6391 -2.9731 0.4213 H 1 UNK1 0.0274 36 H10 3.0561 -2.5032 1.3294 H 1 UNK1 0.0274 37 H11 3.7314 -0.0506 1.4028 H 1 UNK1 0.0309 38 H12 2.8369 1.1003 0.4393 H 1 UNK1 0.0309 39 H13 3.5461 -0.0630 -1.6087 H 1 UNK1 0.0270 40 H14 4.4406 -1.2138 -0.6451 H 1 UNK1 0.0270 41 H15 5.8389 0.6090 0.2340 H 1 UNK1 0.0313 42 H16 4.9444 1.7598 -0.7296 H 1 UNK1 0.0313 43 H17 7.3558 -0.9569 -0.8372 H 1 UNK1 0.0621 44 H18 8.7923 -1.4196 -2.7214 H 1 UNK1 0.0632 45 H19 6.6655 1.3539 -5.0214 H 1 UNK1 0.0632 46 H20 5.2185 1.8015 -3.1416 H 1 UNK1 0.0621 47 H21 2.7174 -1.4153 5.3980 H 1 UNK1 0.1392 48 H22 5.1255 -2.2483 5.1108 H 1 UNK1 0.0892 49 H23 3.7097 -1.3849 1.3473 H 1 UNK1 0.1618 @BOND 1 1 2 1 2 2 18 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 9 6 18 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 18 19 am 21 19 20 2 22 19 21 am 23 21 25 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 7 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 12 43 1 46 13 44 1 47 15 45 1 48 16 46 1 49 22 47 1 50 23 48 1 51 25 49 1 @MOLECULE FDBD03046 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0113 1.5487 -0.0757 C.3 1 UNK1 -0.0639 2 C1 -0.0069 0.0188 -0.0633 C.3 1 UNK1 -0.0398 3 C2 0.7335 -0.4991 -1.2980 C.3 1 UNK1 0.0203 4 N 0.8493 -1.9576 -1.2219 N.am 1 UNK1 -0.2392 5 C3 -0.2559 -2.8049 -1.6767 C.3 1 UNK1 0.0546 6 C4 -0.0759 -3.1242 -3.1621 C.3 1 UNK1 0.1056 7 O 1.1028 -3.9123 -3.3405 O.3 1 UNK1 -0.4875 8 C5 1.4098 -4.2847 -4.6116 C.ar 1 UNK1 0.1571 9 C6 0.9131 -5.4739 -5.1265 C.ar 1 UNK1 0.0854 10 C7 1.2267 -5.8506 -6.4194 C.ar 1 UNK1 -0.0214 11 C8 2.0353 -5.0432 -7.1995 C.ar 1 UNK1 0.0440 12 C9 2.5320 -3.8575 -6.6881 C.ar 1 UNK1 -0.0214 13 C10 2.2157 -3.4735 -5.3980 C.ar 1 UNK1 0.0854 14 Cl 2.8388 -1.9853 -4.7572 Cl 1 UNK1 -0.0797 15 Cl1 2.4278 -5.5191 -8.8222 Cl 1 UNK1 -0.0834 16 Cl2 -0.1007 -6.4879 -4.1479 Cl 1 UNK1 -0.0797 17 C11 1.9727 -2.5198 -0.7336 C.2 1 UNK1 0.4897 18 O1 2.0376 -3.7249 -0.5939 O.2 1 UNK1 -0.1975 19 N1 3.0240 -1.7451 -0.4001 N.am 1 UNK1 -0.0735 20 C12 2.9713 -0.4909 0.1609 C.2 1 UNK1 0.1942 21 C13 4.2427 -0.0860 0.3273 C.2 1 UNK1 0.0968 22 N2 5.0564 -1.0574 -0.1160 N.2 1 UNK1 -0.1960 23 C14 4.3421 -2.0580 -0.5493 C.2 1 UNK1 0.2699 24 H -0.5291 1.9109 0.7878 H 1 UNK1 0.0230 25 H1 -0.5043 1.8968 -0.9593 H 1 UNK1 0.0230 26 H2 0.9964 1.9084 -0.0643 H 1 UNK1 0.0230 27 H3 -1.0146 -0.3409 -0.0747 H 1 UNK1 0.0278 28 H4 0.4861 -0.3293 0.8203 H 1 UNK1 0.0278 29 H5 1.7108 -0.0652 -1.3359 H 1 UNK1 0.0466 30 H6 0.1894 -0.2300 -2.1791 H 1 UNK1 0.0466 31 H7 -1.1827 -2.2901 -1.5323 H 1 UNK1 0.0500 32 H8 -0.2621 -3.7152 -1.1144 H 1 UNK1 0.0500 33 H9 0.0178 -2.2124 -3.7141 H 1 UNK1 0.0712 34 H10 -0.9262 -3.6692 -3.5153 H 1 UNK1 0.0712 35 H11 0.8573 -6.7347 -6.8028 H 1 UNK1 0.0648 36 H12 3.1390 -3.2592 -7.2700 H 1 UNK1 0.0648 37 H13 2.1199 0.0379 0.4069 H 1 UNK1 0.1392 38 H14 4.5418 0.8171 0.7274 H 1 UNK1 0.0892 39 H15 4.7123 -2.9387 -0.9396 H 1 UNK1 0.1618 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 17 am 6 5 6 1 7 6 7 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 9 16 1 13 10 11 ar 14 11 12 ar 15 11 15 1 16 12 13 ar 17 13 14 1 18 17 18 2 19 17 19 am 20 19 23 1 21 19 20 1 22 20 21 2 23 21 22 1 24 22 23 2 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 10 35 1 37 12 36 1 38 20 37 1 39 21 38 1 40 23 39 1 @MOLECULE FDBD03047 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.7307 0.2548 -1.1384 C.3 1 UNK1 -0.0632 2 C1 -6.2639 -1.1621 -0.7987 C.3 1 UNK1 -0.0323 3 C2 -4.7573 -1.1526 -0.5325 C.3 1 UNK1 0.0482 4 O -4.3394 -2.4534 -0.1137 O.3 1 UNK1 -0.3674 5 C3 -2.9268 -2.5825 0.0592 C.3 1 UNK1 0.1520 6 C4 -2.6106 -3.9503 0.6069 C.2 1 UNK1 0.3129 7 N -1.3753 -4.3372 0.7145 N.2 1 UNK1 -0.1882 8 C5 -0.3575 -3.4266 0.5849 C.ar 1 UNK1 0.0818 9 C6 -0.4091 -2.2153 1.2762 C.ar 1 UNK1 -0.0342 10 C7 0.6174 -1.3038 1.1423 C.ar 1 UNK1 -0.0414 11 C8 1.6977 -1.5886 0.3240 C.ar 1 UNK1 0.0416 12 C9 1.7541 -2.7883 -0.3645 C.ar 1 UNK1 -0.0297 13 C10 0.7359 -3.7103 -0.2339 C.ar 1 UNK1 0.0817 14 C11 0.7990 -5.0160 -0.9837 C.3 1 UNK1 0.4194 15 F 1.9751 -5.0632 -1.7398 F 1 UNK1 -0.1658 16 F1 0.7873 -6.0778 -0.0729 F 1 UNK1 -0.1658 17 F2 -0.3068 -5.1191 -1.8345 F 1 UNK1 -0.1658 18 Cl 2.9859 -0.4365 0.1605 Cl 1 UNK1 -0.0835 19 N1 -3.6350 -4.7931 0.9949 N.pl3 1 UNK1 -0.1346 20 C12 -3.6069 -6.1665 0.9980 C.3 1 UNK1 0.1960 21 C13 -4.8063 -6.5794 1.4465 C.3 1 UNK1 0.0708 22 N2 -5.5522 -5.4956 1.7122 N.4 1 UNK1 -0.3092 23 C14 -4.8622 -4.4199 1.4523 C.3 1 UNK1 0.2522 24 H -7.7844 0.2482 -1.3246 H 1 UNK1 0.0230 25 H1 -6.2165 0.6002 -2.0109 H 1 UNK1 0.0230 26 H2 -6.5177 0.9070 -0.3173 H 1 UNK1 0.0230 27 H3 -6.4769 -1.8143 -1.6198 H 1 UNK1 0.0285 28 H4 -6.7781 -1.5075 0.0738 H 1 UNK1 0.0285 29 H5 -4.5354 -0.4420 0.2361 H 1 UNK1 0.0560 30 H6 -4.2385 -0.8825 -1.4285 H 1 UNK1 0.0560 31 H7 -2.5815 -1.8358 0.7434 H 1 UNK1 0.0689 32 H8 -2.4389 -2.4547 -0.8844 H 1 UNK1 0.0689 33 H9 -1.2136 -2.0020 1.8863 H 1 UNK1 0.0639 34 H10 0.5803 -0.4078 1.6530 H 1 UNK1 0.0633 35 H11 2.5592 -2.9934 -0.9766 H 1 UNK1 0.0638 36 H12 -2.8175 -6.7663 0.7114 H 1 UNK1 0.1397 37 H13 -5.1020 -7.5609 1.5658 H 1 UNK1 0.0869 38 H14 -6.4766 -5.5104 2.0507 H 1 UNK1 0.1705 39 H15 -5.1909 -3.4491 1.5730 H 1 UNK1 0.1604 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 19 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 18 1 15 12 13 ar 16 13 14 1 17 14 15 1 18 14 16 1 19 14 17 1 20 19 23 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 5 31 1 33 5 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 23 39 1 @MOLECULE FDBD03048 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4255 0.6446 -1.1817 C.ar 1 UNK1 -0.0429 2 C1 1.6117 1.3545 -1.1762 C.ar 1 UNK1 -0.0505 3 C2 2.3779 1.4121 -0.0275 C.ar 1 UNK1 0.0360 4 C3 1.9578 0.7595 1.1182 C.ar 1 UNK1 0.0508 5 C4 0.7708 0.0496 1.1135 C.ar 1 UNK1 -0.0246 6 C5 0.0045 -0.0081 -0.0369 C.ar 1 UNK1 0.0424 7 Cl -1.4858 -0.8986 -0.0436 Cl 1 UNK1 -0.0835 8 Cl1 2.9206 0.8316 2.5609 Cl 1 UNK1 -0.0830 9 C6 3.6714 2.1853 -0.0227 C.3 1 UNK1 0.2620 10 C7 4.8493 1.2158 0.0938 C.3 1 UNK1 0.2355 11 N 6.1064 1.9569 -0.0353 N.ar 1 UNK1 -0.0657 12 C8 7.1329 1.9596 0.8327 C.ar 1 UNK1 0.2727 13 N1 8.0654 2.7439 0.3563 N.ar 1 UNK1 -0.2928 14 C9 7.6723 3.2576 -0.8086 C.ar 1 UNK1 0.1651 15 N2 6.4810 2.8011 -1.0934 N.ar 1 UNK1 0.0139 16 O 3.7880 2.9365 -1.2383 O.3 1 UNK1 -0.3377 17 C10 3.8905 4.3279 -0.8739 C.3 1 UNK1 0.0749 18 C11 4.3759 4.2705 0.5961 C.3 1 UNK1 0.0749 19 O1 3.6848 3.0973 1.0884 O.3 1 UNK1 -0.3377 20 H -0.1460 0.6015 -2.0399 H 1 UNK1 0.0632 21 H1 1.9252 1.8417 -2.0303 H 1 UNK1 0.0623 22 H2 0.4569 -0.4369 1.9678 H 1 UNK1 0.0647 23 H3 4.7860 0.4827 -0.6831 H 1 UNK1 0.1115 24 H4 4.8181 0.7296 1.0464 H 1 UNK1 0.1115 25 H5 7.1776 1.4346 1.7201 H 1 UNK1 0.1623 26 H6 8.9284 2.9271 0.7932 H 1 UNK1 0.1720 27 H7 8.2196 3.9101 -1.3915 H 1 UNK1 0.1090 28 H8 2.9405 4.8150 -0.9461 H 1 UNK1 0.0584 29 H9 4.5458 4.8829 -1.5121 H 1 UNK1 0.0584 30 H10 4.0880 5.1481 1.1364 H 1 UNK1 0.0584 31 H11 5.4398 4.2234 0.7005 H 1 UNK1 0.0584 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 19 1 11 9 10 1 12 9 16 1 13 10 11 1 14 11 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 20 17 18 1 21 18 19 1 22 1 20 1 23 2 21 1 24 5 22 1 25 10 23 1 26 10 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 17 28 1 31 17 29 1 32 18 30 1 33 18 31 1 @MOLECULE FDBD03049 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3792 0.0096 C.ar 1 UNK1 -0.0430 2 C1 1.1708 2.0869 0.0021 C.ar 1 UNK1 -0.0529 3 C2 2.3773 1.4131 -0.0135 C.ar 1 UNK1 0.0087 4 C3 2.3974 0.0294 -0.0212 C.ar 1 UNK1 0.0485 5 C4 1.2096 -0.6792 -0.0132 C.ar 1 UNK1 -0.0247 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0424 7 Cl -1.4893 -0.8926 0.0126 Cl 1 UNK1 -0.0835 8 Cl1 3.9130 -0.8168 -0.0414 Cl 1 UNK1 -0.0831 9 C6 3.6714 2.1853 -0.0227 C.3 1 UNK1 0.1578 10 C7 4.4718 1.8515 -1.2966 C.3 1 UNK1 0.0012 11 C8 4.6584 3.2195 -1.9969 C.3 1 UNK1 0.0414 12 C9 4.4437 4.2145 -0.8280 C.3 1 UNK1 0.0616 13 O 3.3984 3.5964 -0.0472 O.3 1 UNK1 -0.3612 14 Br 6.4721 3.3872 -2.7369 Br 1 UNK1 -0.0856 15 C10 4.4943 1.8360 1.2190 C.3 1 UNK1 0.2104 16 N 3.6833 2.0540 2.4194 N.ar 1 UNK1 -0.0682 17 C11 3.4269 1.1615 3.3914 C.ar 1 UNK1 0.2726 18 N1 2.6676 1.7415 4.2852 N.ar 1 UNK1 -0.2928 19 C12 2.4194 2.9987 3.9200 C.ar 1 UNK1 0.1651 20 N2 3.0243 3.2387 2.7864 N.ar 1 UNK1 0.0139 21 H -0.9174 1.8829 0.0209 H 1 UNK1 0.0632 22 H1 1.1563 3.1188 0.0082 H 1 UNK1 0.0622 23 H2 1.2241 -1.7111 -0.0186 H 1 UNK1 0.0647 24 H3 3.9258 1.1764 -1.9219 H 1 UNK1 0.0310 25 H4 5.4032 1.3707 -1.0814 H 1 UNK1 0.0310 26 H5 3.9975 3.3753 -2.8238 H 1 UNK1 0.0441 27 H6 4.1338 5.1716 -1.1924 H 1 UNK1 0.0571 28 H7 5.3351 4.3933 -0.2638 H 1 UNK1 0.0571 29 H8 5.3634 2.4589 1.2578 H 1 UNK1 0.1089 30 H9 4.7930 0.8096 1.1719 H 1 UNK1 0.1089 31 H10 3.7693 0.1886 3.4265 H 1 UNK1 0.1623 32 H11 2.3301 1.3132 5.1049 H 1 UNK1 0.1720 33 H12 1.8430 3.6735 4.4468 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 13 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 11 14 1 16 12 13 1 17 15 16 1 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 21 1 24 2 22 1 25 5 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 15 29 1 32 15 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE FDBD03050 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2589 1.3225 0.1299 C.3 1 UNK1 -0.0590 2 C1 -0.0567 -0.1738 0.1800 C.3 1 UNK1 -0.0018 3 C2 0.4182 -0.7507 1.5151 C.3 1 UNK1 -0.0353 4 C3 1.3587 -1.9566 1.4691 C.3 1 UNK1 -0.0496 5 C4 1.8964 -0.5820 1.8718 C.3 1 UNK1 -0.0496 6 C5 -1.5663 -0.3815 0.0427 C.3 1 UNK1 0.1547 7 C6 -1.8824 -1.8774 0.0982 C.3 1 UNK1 0.2104 8 N -1.1009 -2.5799 -0.9226 N.ar 1 UNK1 -0.0682 9 C7 -0.2737 -3.6216 -0.7287 C.ar 1 UNK1 0.2726 10 N1 0.2313 -3.9601 -1.8872 N.ar 1 UNK1 -0.2928 11 C8 -0.2476 -3.1611 -2.8399 C.ar 1 UNK1 0.1651 12 N2 -1.0718 -2.3026 -2.2991 N.ar 1 UNK1 0.0139 13 C9 -2.2750 0.3239 1.1703 C.ar 1 UNK1 -0.0096 14 C10 -2.7414 1.6133 0.9940 C.ar 1 UNK1 -0.0543 15 C11 -3.3914 2.2607 2.0277 C.ar 1 UNK1 -0.0430 16 C12 -3.5753 1.6181 3.2391 C.ar 1 UNK1 0.0410 17 C13 -3.1083 0.3277 3.4149 C.ar 1 UNK1 -0.0430 18 C14 -2.4634 -0.3208 2.3786 C.ar 1 UNK1 -0.0543 19 Cl -4.3912 2.4308 4.5381 Cl 1 UNK1 -0.0835 20 O -2.0090 0.1529 -1.2065 O.3 1 UNK1 -0.3772 21 H 1.3146 1.4677 0.2259 H 1 UNK1 0.0234 22 H1 -0.2441 1.8202 0.9326 H 1 UNK1 0.0234 23 H2 -0.0732 1.7260 -0.8038 H 1 UNK1 0.0234 24 H3 0.4462 -0.6715 -0.6227 H 1 UNK1 0.0334 25 H4 -0.5083 -0.5313 2.0034 H 1 UNK1 0.0304 26 H5 1.6346 -2.3843 0.5279 H 1 UNK1 0.0268 27 H6 1.3628 -2.9303 1.9127 H 1 UNK1 0.0268 28 H7 2.1843 -0.3961 2.8854 H 1 UNK1 0.0268 29 H8 2.6897 0.0498 1.5306 H 1 UNK1 0.0268 30 H9 -2.9258 -2.0285 -0.0847 H 1 UNK1 0.1089 31 H10 -1.6309 -2.2594 1.0655 H 1 UNK1 0.1089 32 H11 -0.0722 -4.0752 0.1761 H 1 UNK1 0.1623 33 H12 0.8697 -4.6952 -2.0332 H 1 UNK1 0.1720 34 H13 -0.0069 -3.2118 -3.8422 H 1 UNK1 0.1090 35 H14 -2.6042 2.0925 0.0904 H 1 UNK1 0.0622 36 H15 -3.7395 3.2232 1.8960 H 1 UNK1 0.0632 37 H16 -3.2415 -0.1506 4.3196 H 1 UNK1 0.0632 38 H17 -2.1225 -1.2864 2.5069 H 1 UNK1 0.0622 39 H18 -1.5529 -0.3011 -1.9322 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 5 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 13 1 9 6 20 1 10 7 8 1 11 8 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 1 21 1 24 1 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 20 39 1 @MOLECULE FDBD03051 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2495 1.4473 0.0152 C.3 1 UNK1 -0.0575 2 C1 0.0461 -0.0534 0.0531 C.3 1 UNK1 -0.0054 3 C2 1.0716 -0.3437 1.1508 C.3 1 UNK1 -0.0575 4 C3 -1.2451 -0.8203 0.3457 C.3 1 UNK1 -0.0575 5 C4 0.6074 -0.4970 -1.2994 C.3 1 UNK1 0.1245 6 C5 1.9865 0.1312 -1.5100 C.3 1 UNK1 0.2174 7 C6 2.6294 -0.4594 -2.7665 C.3 1 UNK1 0.0413 8 C7 4.0347 0.0667 -2.9063 C.ar 1 UNK1 -0.0225 9 C8 4.2824 1.1752 -3.6943 C.ar 1 UNK1 -0.0556 10 C9 5.5708 1.6581 -3.8231 C.ar 1 UNK1 -0.0430 11 C10 6.6138 1.0326 -3.1628 C.ar 1 UNK1 0.0424 12 C11 6.3665 -0.0762 -2.3739 C.ar 1 UNK1 -0.0248 13 C12 5.0757 -0.5564 -2.2416 C.ar 1 UNK1 0.0457 14 Cl 4.7643 -1.9480 -1.2516 Cl 1 UNK1 -0.0832 15 Cl1 8.2323 1.6391 -3.3251 Cl 1 UNK1 -0.0835 16 N 1.8437 1.5805 -1.6697 N.ar 1 UNK1 -0.0659 17 C13 1.4826 2.2363 -2.7862 C.ar 1 UNK1 0.2729 18 N1 1.4715 3.5171 -2.5191 N.ar 1 UNK1 -0.2928 19 C14 1.8184 3.7167 -1.2482 C.ar 1 UNK1 0.1651 20 N2 2.0510 2.5603 -0.6850 N.ar 1 UNK1 0.0141 21 O -0.2731 -0.0739 -2.3424 O.3 1 UNK1 -0.3846 22 H -0.6420 1.7575 0.9610 H 1 UNK1 0.0236 23 H1 -0.9667 1.6503 -0.7525 H 1 UNK1 0.0236 24 H2 0.6535 1.9836 -0.1894 H 1 UNK1 0.0236 25 H3 0.6791 -0.0335 2.0966 H 1 UNK1 0.0236 26 H4 1.9746 0.1926 0.9461 H 1 UNK1 0.0236 27 H5 1.2783 -1.3932 1.1773 H 1 UNK1 0.0236 28 H6 -1.6376 -0.5101 1.2915 H 1 UNK1 0.0236 29 H7 -1.0384 -1.8698 0.3722 H 1 UNK1 0.0236 30 H8 -1.9623 -0.6173 -0.4220 H 1 UNK1 0.0236 31 H9 0.6947 -1.5633 -1.3170 H 1 UNK1 0.0666 32 H10 2.6056 -0.0749 -0.6620 H 1 UNK1 0.1123 33 H11 2.0565 -0.1792 -3.6257 H 1 UNK1 0.0380 34 H12 2.6541 -1.5261 -2.6868 H 1 UNK1 0.0380 35 H13 3.5049 1.6423 -4.1866 H 1 UNK1 0.0621 36 H14 5.7552 2.4854 -4.4118 H 1 UNK1 0.0632 37 H15 7.1445 -0.5452 -1.8841 H 1 UNK1 0.0647 38 H16 1.2540 1.8048 -3.6954 H 1 UNK1 0.1623 39 H17 1.2413 4.2271 -3.1611 H 1 UNK1 0.1720 40 H18 1.8916 4.6354 -0.7838 H 1 UNK1 0.1090 41 H19 -0.3523 0.8927 -2.3264 H 1 UNK1 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 21 1 7 6 7 1 8 6 16 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 15 1 16 12 13 ar 17 13 14 1 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 7 34 1 36 9 35 1 37 10 36 1 38 12 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 21 41 1 @MOLECULE FDBD03052 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5284 1.3145 -0.3732 C.3 1 UNK1 -0.0364 2 C1 -0.2717 -0.1821 -0.1855 C.3 1 UNK1 0.0831 3 C2 0.5462 -0.7572 -1.3688 C.3 1 UNK1 0.0775 4 O 1.2187 -1.8891 -0.7809 O.3 1 UNK1 -0.3374 5 C3 1.2505 -1.6768 0.6366 C.3 1 UNK1 0.2623 6 C4 0.4985 -2.8068 1.3426 C.3 1 UNK1 0.2355 7 N 1.0997 -4.0932 0.9822 N.ar 1 UNK1 -0.0657 8 C5 1.5496 -5.0372 1.8270 C.ar 1 UNK1 0.2727 9 N1 2.0107 -6.0330 1.1147 N.ar 1 UNK1 -0.2928 10 C6 1.8730 -5.7626 -0.1827 C.ar 1 UNK1 0.1651 11 N2 1.3150 -4.5879 -0.3145 N.ar 1 UNK1 0.0139 12 C7 2.6802 -1.6458 1.1120 C.ar 1 UNK1 0.0361 13 C8 3.0852 -2.4813 2.1366 C.ar 1 UNK1 -0.0484 14 C9 4.3949 -2.4546 2.5746 C.ar 1 UNK1 -0.0188 15 C10 5.3054 -1.5886 1.9855 C.ar 1 UNK1 0.1298 16 C11 4.8978 -0.7514 0.9574 C.ar 1 UNK1 -0.0006 17 C12 3.5869 -0.7853 0.5187 C.ar 1 UNK1 0.0529 18 Cl 3.0753 0.2615 -0.7682 Cl 1 UNK1 -0.0830 19 O1 6.5942 -1.5607 2.4153 O.3 1 UNK1 -0.4560 20 C13 6.9773 -2.4769 3.3431 C.ar 1 UNK1 0.1285 21 C14 7.2066 -3.7925 2.9668 C.ar 1 UNK1 -0.0180 22 C15 7.5959 -4.7223 3.9113 C.ar 1 UNK1 -0.0399 23 C16 7.7568 -4.3424 5.2321 C.ar 1 UNK1 0.0412 24 C17 7.5285 -3.0308 5.6095 C.ar 1 UNK1 -0.0399 25 C18 7.1451 -2.0967 4.6669 C.ar 1 UNK1 -0.0180 26 Cl1 8.2450 -5.5130 6.4175 Cl 1 UNK1 -0.0835 27 O2 0.6194 -0.4192 0.9307 O.3 1 UNK1 -0.3346 28 H -1.0938 1.6861 0.4558 H 1 UNK1 0.0255 29 H1 -1.0772 1.4715 -1.2782 H 1 UNK1 0.0255 30 H2 0.4062 1.8325 -0.4284 H 1 UNK1 0.0255 31 H3 -1.2403 -0.6221 -0.0708 H 1 UNK1 0.0617 32 H4 1.2503 -0.0391 -1.7342 H 1 UNK1 0.0587 33 H5 -0.0593 -1.0184 -2.2114 H 1 UNK1 0.0587 34 H6 -0.5278 -2.7956 1.0403 H 1 UNK1 0.1115 35 H7 0.5598 -2.6687 2.4019 H 1 UNK1 0.1115 36 H8 1.5340 -4.9854 2.8576 H 1 UNK1 0.1623 37 H9 2.4010 -6.8587 1.4823 H 1 UNK1 0.1720 38 H10 2.1603 -6.3804 -0.9578 H 1 UNK1 0.1090 39 H11 2.4082 -3.1255 2.5745 H 1 UNK1 0.0624 40 H12 4.6962 -3.0783 3.3396 H 1 UNK1 0.0654 41 H13 5.5722 -0.1039 0.5204 H 1 UNK1 0.0669 42 H14 7.0864 -4.0762 1.9819 H 1 UNK1 0.0655 43 H15 7.7668 -5.7009 3.6317 H 1 UNK1 0.0633 44 H16 7.6448 -2.7503 6.5958 H 1 UNK1 0.0633 45 H17 6.9836 -1.1167 4.9471 H 1 UNK1 0.0655 @BOND 1 1 2 1 2 2 27 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 12 1 8 5 27 1 9 6 7 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 19 1 21 16 17 ar 22 17 18 1 23 19 20 1 24 20 25 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 23 26 1 30 24 25 ar 31 1 28 1 32 1 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 21 42 1 46 22 43 1 47 24 44 1 48 25 45 1 @MOLECULE FDBD03053 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3241 0.8531 0.0211 C.3 1 UNK1 -0.0572 2 C1 0.3304 -0.2949 0.2096 C.3 1 UNK1 -0.0018 3 C2 0.9523 -1.3652 1.1088 C.3 1 UNK1 -0.0572 4 C3 -0.9475 0.2383 0.8603 C.3 1 UNK1 -0.0572 5 C4 -0.0072 -0.9059 -1.1519 C.3 1 UNK1 0.1467 6 C5 1.2607 -1.1034 -1.9422 C.2 1 UNK1 0.2474 7 C6 1.4375 -0.4521 -3.0940 C.2 1 UNK1 0.0193 8 C7 0.3462 0.3697 -3.6520 C.ar 1 UNK1 -0.0006 9 C8 -0.2558 1.3593 -2.8720 C.ar 1 UNK1 -0.0516 10 C9 -1.2749 2.1244 -3.3994 C.ar 1 UNK1 -0.0427 11 C10 -1.7021 1.9134 -4.6999 C.ar 1 UNK1 0.0424 12 C11 -1.1105 0.9339 -5.4790 C.ar 1 UNK1 -0.0245 13 C12 -0.0854 0.1649 -4.9652 C.ar 1 UNK1 0.0497 14 Cl 0.6557 -1.0631 -5.9432 Cl 1 UNK1 -0.0829 15 Cl1 -2.9856 2.8811 -5.3555 Cl 1 UNK1 -0.0835 16 N 2.2470 -1.9645 -1.4714 N.ar 1 UNK1 -0.0345 17 C13 3.5495 -1.9700 -1.8202 C.ar 1 UNK1 0.2789 18 N1 4.1420 -2.9303 -1.1574 N.ar 1 UNK1 -0.2924 19 C14 3.2582 -3.5561 -0.3807 C.ar 1 UNK1 0.1656 20 N2 2.0857 -2.9973 -0.5334 N.ar 1 UNK1 0.0198 21 O -0.6510 -2.1674 -0.9615 O.3 1 UNK1 -0.3805 22 H 1.5602 1.2804 0.9732 H 1 UNK1 0.0236 23 H1 0.8892 1.6016 -0.6078 H 1 UNK1 0.0236 24 H2 2.2178 0.4801 -0.4340 H 1 UNK1 0.0236 25 H3 1.1884 -0.9379 2.0610 H 1 UNK1 0.0236 26 H4 1.8460 -1.7381 0.6537 H 1 UNK1 0.0236 27 H5 0.2574 -2.1681 1.2406 H 1 UNK1 0.0236 28 H6 -0.7114 0.6656 1.8124 H 1 UNK1 0.0236 29 H7 -1.6424 -0.5646 0.9921 H 1 UNK1 0.0236 30 H8 -1.3824 0.9868 0.2314 H 1 UNK1 0.0236 31 H9 -0.6614 -0.2485 -1.6855 H 1 UNK1 0.0711 32 H10 2.3374 -0.5233 -3.5942 H 1 UNK1 0.0688 33 H11 0.0613 1.5178 -1.9028 H 1 UNK1 0.0624 34 H12 -1.7203 2.8559 -2.8236 H 1 UNK1 0.0632 35 H13 -1.4364 0.7782 -6.4457 H 1 UNK1 0.0647 36 H14 4.0001 -1.3292 -2.4921 H 1 UNK1 0.1628 37 H15 5.0979 -3.1566 -1.2228 H 1 UNK1 0.1720 38 H16 3.4656 -4.3532 0.2411 H 1 UNK1 0.1090 39 H17 -0.0579 -2.7634 -0.4778 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 21 1 7 6 7 2 8 6 16 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 15 1 16 12 13 ar 17 13 14 1 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 7 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 21 39 1 @MOLECULE FDBD03054 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6056 1.6167 -0.1356 C.3 1 UNK1 -0.0572 2 C1 -0.2511 0.1285 -0.1544 C.3 1 UNK1 -0.0018 3 C2 0.6951 -0.1851 1.0063 C.3 1 UNK1 -0.0572 4 C3 -1.5281 -0.7019 -0.0101 C.3 1 UNK1 -0.0572 5 C4 0.4342 -0.2159 -1.4783 C.3 1 UNK1 0.1467 6 C5 1.7723 0.4740 -1.5457 C.2 1 UNK1 0.2474 7 C6 2.8965 -0.2445 -1.5045 C.2 1 UNK1 0.0193 8 C7 2.8364 -1.7153 -1.6095 C.ar 1 UNK1 -0.0006 9 C8 1.8320 -2.4252 -0.9481 C.ar 1 UNK1 -0.0516 10 C9 1.7809 -3.7995 -1.0505 C.ar 1 UNK1 -0.0427 11 C10 2.7228 -4.4766 -1.8073 C.ar 1 UNK1 0.0424 12 C11 3.7217 -3.7798 -2.4654 C.ar 1 UNK1 -0.0245 13 C12 3.7809 -2.4033 -2.3759 C.ar 1 UNK1 0.0497 14 Cl 5.0340 -1.5306 -3.2015 Cl 1 UNK1 -0.0829 15 Cl1 2.6509 -6.2067 -1.9306 Cl 1 UNK1 -0.0835 16 N 1.8359 1.8600 -1.6508 N.ar 1 UNK1 -0.0345 17 C13 2.9165 2.6383 -1.4387 C.ar 1 UNK1 0.2789 18 N1 2.5646 3.8826 -1.6392 N.ar 1 UNK1 -0.2924 19 C14 1.2771 3.9398 -1.9782 C.ar 1 UNK1 0.1656 20 N2 0.7891 2.7268 -2.0048 N.ar 1 UNK1 0.0198 21 O -0.3829 0.2223 -2.5657 O.3 1 UNK1 -0.3805 22 H -1.0849 1.8575 0.7903 H 1 UNK1 0.0236 23 H1 -1.2673 1.8360 -0.9474 H 1 UNK1 0.0236 24 H2 0.2874 2.1974 -0.2366 H 1 UNK1 0.0236 25 H3 0.2159 0.0557 1.9322 H 1 UNK1 0.0236 26 H4 1.5882 0.3955 0.9053 H 1 UNK1 0.0236 27 H5 0.9430 -1.2259 0.9932 H 1 UNK1 0.0236 28 H6 -2.0074 -0.4611 0.9157 H 1 UNK1 0.0236 29 H7 -1.2801 -1.7427 -0.0232 H 1 UNK1 0.0236 30 H8 -2.1898 -0.4826 -0.8219 H 1 UNK1 0.0236 31 H9 0.5752 -1.2747 -1.5421 H 1 UNK1 0.0711 32 H10 3.8077 0.2285 -1.3992 H 1 UNK1 0.0688 33 H11 1.1294 -1.9223 -0.3838 H 1 UNK1 0.0624 34 H12 1.0390 -4.3248 -0.5620 H 1 UNK1 0.0632 35 H13 4.4235 -4.2902 -3.0240 H 1 UNK1 0.0647 36 H14 3.8562 2.3102 -1.1661 H 1 UNK1 0.1628 37 H15 3.1619 4.6604 -1.5525 H 1 UNK1 0.1720 38 H16 0.7501 4.8023 -2.1862 H 1 UNK1 0.1090 39 H17 -0.5107 1.1821 -2.5078 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 21 1 7 6 7 2 8 6 16 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 15 1 16 12 13 ar 17 13 14 1 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 7 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 21 39 1 @MOLECULE FDBD03055 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3780 0.0096 C.ar 1 UNK1 -0.0613 2 C1 1.1709 2.0861 0.0021 C.ar 1 UNK1 -0.0604 3 C2 2.3773 1.4123 -0.0135 C.ar 1 UNK1 -0.0430 4 C3 2.3967 0.0287 -0.0210 C.ar 1 UNK1 0.0467 5 C4 1.2083 -0.6792 -0.0130 C.ar 1 UNK1 0.0028 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0546 7 C6 1.2286 -2.1860 -0.0218 C.3 1 UNK1 0.1257 8 C7 1.3104 -2.8900 -1.3777 C.3 1 UNK1 0.1861 9 C8 1.3660 -2.0163 -2.6324 C.3 1 UNK1 0.2132 10 N 1.4408 -2.8712 -3.8198 N.ar 1 UNK1 -0.0681 11 C9 0.6177 -2.8480 -4.8824 C.ar 1 UNK1 0.2726 12 N1 1.0190 -3.7631 -5.7269 N.ar 1 UNK1 -0.2928 13 C10 2.0906 -4.3882 -5.2405 C.ar 1 UNK1 0.1651 14 N2 2.3903 -3.8735 -4.0769 N.ar 1 UNK1 0.0139 15 C11 2.0730 -4.1878 -1.4502 C.ar 1 UNK1 -0.0066 16 C12 3.1341 -4.4141 -0.5935 C.ar 1 UNK1 -0.0528 17 C13 3.8339 -5.6041 -0.6587 C.ar 1 UNK1 -0.0261 18 C14 3.4719 -6.5697 -1.5826 C.ar 1 UNK1 0.1234 19 C15 2.4089 -6.3419 -2.4401 C.ar 1 UNK1 -0.0261 20 C16 1.7073 -5.1534 -2.3695 C.ar 1 UNK1 -0.0528 21 F 4.1556 -7.7331 -1.6476 F 1 UNK1 -0.2055 22 O 0.1105 -2.8636 -0.5987 O.3 1 UNK1 -0.3481 23 Cl 3.9119 -0.8184 -0.0411 Cl 1 UNK1 -0.0832 24 H -0.9174 1.8816 0.0209 H 1 UNK1 0.0618 25 H1 1.1563 3.1180 0.0082 H 1 UNK1 0.0618 26 H2 3.2636 1.9409 -0.0196 H 1 UNK1 0.0632 27 H3 -0.8846 -0.5321 0.0075 H 1 UNK1 0.0622 28 H4 1.7636 -2.2333 0.9036 H 1 UNK1 0.0682 29 H5 2.2305 -1.3871 -2.5909 H 1 UNK1 0.1090 30 H6 0.4858 -1.4101 -2.6842 H 1 UNK1 0.1090 31 H7 -0.1899 -2.2182 -5.0098 H 1 UNK1 0.1623 32 H8 0.5930 -3.9604 -6.5923 H 1 UNK1 0.1720 33 H9 2.6011 -5.1544 -5.7068 H 1 UNK1 0.1090 34 H10 3.4038 -3.6942 0.0950 H 1 UNK1 0.0622 35 H11 4.6259 -5.7729 -0.0190 H 1 UNK1 0.0646 36 H12 2.1407 -7.0594 -3.1317 H 1 UNK1 0.0646 37 H13 0.9101 -4.9866 -3.0033 H 1 UNK1 0.0622 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 23 1 7 5 6 ar 8 5 7 1 9 7 22 1 10 7 8 1 11 8 9 1 12 8 15 1 13 8 22 1 14 9 10 1 15 10 14 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 15 20 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 18 21 1 26 19 20 ar 27 1 24 1 28 2 25 1 29 3 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 @MOLECULE FDBD03056 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3247 1.4719 0.1112 C.3 1 UNK1 -0.0629 2 C1 0.4253 -0.0548 0.1051 C.3 1 UNK1 -0.0271 3 C2 1.0246 -0.5211 -1.2232 C.3 1 UNK1 0.0856 4 C3 1.1143 -2.0666 -1.2790 C.3 1 UNK1 0.0777 5 O 1.0628 -2.3456 -2.6927 O.3 1 UNK1 -0.3374 6 C4 0.4625 -1.2100 -3.3295 C.3 1 UNK1 0.2623 7 C5 1.4488 -0.5987 -4.3267 C.3 1 UNK1 0.2355 8 N 1.8531 -1.6165 -5.2998 N.ar 1 UNK1 -0.0657 9 C6 1.7873 -1.5218 -6.6392 C.ar 1 UNK1 0.2727 10 N1 2.2426 -2.6378 -7.1479 N.ar 1 UNK1 -0.2928 11 C7 2.6068 -3.4652 -6.1692 C.ar 1 UNK1 0.1651 12 N2 2.3923 -2.8825 -5.0190 N.ar 1 UNK1 0.0139 13 C8 -0.7887 -1.6377 -4.0525 C.ar 1 UNK1 0.0360 14 C9 -0.9393 -1.3580 -5.3979 C.ar 1 UNK1 -0.0505 15 C10 -2.0864 -1.7499 -6.0616 C.ar 1 UNK1 -0.0429 16 C11 -3.0849 -2.4229 -5.3797 C.ar 1 UNK1 0.0424 17 C12 -2.9347 -2.7034 -4.0337 C.ar 1 UNK1 -0.0246 18 C13 -1.7839 -2.3150 -3.3710 C.ar 1 UNK1 0.0508 19 Cl -1.5945 -2.6667 -1.6815 Cl 1 UNK1 -0.0830 20 Cl1 -4.5260 -2.9146 -6.2134 Cl 1 UNK1 -0.0835 21 O1 0.1277 -0.2386 -2.3241 O.3 1 UNK1 -0.3344 22 H -0.0944 1.7980 1.0401 H 1 UNK1 0.0231 23 H1 -0.3025 1.7912 -0.6947 H 1 UNK1 0.0231 24 H2 1.3007 1.8941 -0.0075 H 1 UNK1 0.0231 25 H3 -0.5507 -0.4770 0.2238 H 1 UNK1 0.0288 26 H4 1.0525 -0.3741 0.9110 H 1 UNK1 0.0288 27 H5 1.9710 -0.0269 -1.2944 H 1 UNK1 0.0620 28 H6 0.2897 -2.5180 -0.7680 H 1 UNK1 0.0587 29 H7 1.9916 -2.4547 -0.8051 H 1 UNK1 0.0587 30 H8 2.3115 -0.2434 -3.8029 H 1 UNK1 0.1115 31 H9 0.9806 0.2168 -4.8372 H 1 UNK1 0.1115 32 H10 1.4385 -0.7104 -7.1730 H 1 UNK1 0.1623 33 H11 2.3065 -2.8365 -8.1100 H 1 UNK1 0.1720 34 H12 2.9953 -4.4125 -6.2983 H 1 UNK1 0.1090 35 H13 -0.1948 -0.8563 -5.9069 H 1 UNK1 0.0623 36 H14 -2.1984 -1.5406 -7.0659 H 1 UNK1 0.0632 37 H15 -3.6806 -3.2022 -3.5239 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 21 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 13 1 9 6 21 1 10 7 8 1 11 8 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 20 1 22 17 18 ar 23 18 19 1 24 1 22 1 25 1 23 1 26 1 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 14 35 1 38 15 36 1 39 17 37 1 @MOLECULE FDBD03057 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3781 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1709 2.0855 0.0021 C.ar 1 UNK1 -0.0615 3 C2 2.3773 1.4107 -0.0130 C.ar 1 UNK1 -0.0569 4 C3 2.3960 0.0285 -0.0201 C.ar 1 UNK1 -0.0214 5 C4 1.2084 -0.6789 -0.0117 C.ar 1 UNK1 -0.0569 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0615 7 C6 3.7112 -0.7071 -0.0376 C.3 1 UNK1 0.1435 8 C7 3.4520 -2.2150 -0.0424 C.3 1 UNK1 -0.0203 9 C8 4.7872 -2.9619 -0.0601 C.3 1 UNK1 -0.0257 10 C9 4.5320 -4.4471 -0.0648 C.ar 1 UNK1 -0.0472 11 C10 4.4219 -5.1331 1.1303 C.ar 1 UNK1 -0.0572 12 C11 4.1878 -6.4952 1.1266 C.ar 1 UNK1 -0.0431 13 C12 4.0637 -7.1723 -0.0735 C.ar 1 UNK1 0.0410 14 C13 4.1740 -6.4852 -1.2693 C.ar 1 UNK1 -0.0431 15 C14 4.4024 -5.1221 -1.2643 C.ar 1 UNK1 -0.0572 16 Cl 3.7702 -8.8833 -0.0790 Cl 1 UNK1 -0.0835 17 C15 4.4655 -0.3350 -1.2456 C.1 1 UNK1 0.0804 18 N 5.0477 -0.0479 -2.1779 N.1 1 UNK1 -0.1954 19 C16 4.5214 -0.3329 1.2051 C.3 1 UNK1 0.1999 20 N1 3.7707 -0.7032 2.4074 N.ar 1 UNK1 -0.0696 21 C17 4.1979 -1.4826 3.4159 C.ar 1 UNK1 0.2726 22 N2 3.2351 -1.5702 4.2973 N.ar 1 UNK1 -0.2928 23 C18 2.1823 -0.8633 3.8883 C.ar 1 UNK1 0.1651 24 N3 2.4638 -0.3094 2.7383 N.ar 1 UNK1 0.0138 25 H -0.9173 1.8819 0.0209 H 1 UNK1 0.0618 26 H1 1.1569 3.1174 0.0078 H 1 UNK1 0.0618 27 H2 3.2639 1.9388 -0.0190 H 1 UNK1 0.0621 28 H3 1.2224 -1.7108 -0.0157 H 1 UNK1 0.0621 29 H4 -0.8845 -0.5322 0.0066 H 1 UNK1 0.0618 30 H5 2.8854 -2.4767 -0.9115 H 1 UNK1 0.0289 31 H6 2.9036 -2.4854 0.8357 H 1 UNK1 0.0289 32 H7 5.3538 -2.7001 0.8090 H 1 UNK1 0.0314 33 H8 5.3355 -2.6915 -0.9382 H 1 UNK1 0.0314 34 H9 4.5145 -4.6280 2.0255 H 1 UNK1 0.0621 35 H10 4.1056 -7.0071 2.0189 H 1 UNK1 0.0632 36 H11 4.0857 -6.9904 -2.1648 H 1 UNK1 0.0632 37 H12 4.4762 -4.6081 -2.1561 H 1 UNK1 0.0621 38 H13 4.7026 0.7216 1.2085 H 1 UNK1 0.1075 39 H14 5.4551 -0.8553 1.1927 H 1 UNK1 0.1075 40 H15 5.1239 -1.9333 3.4831 H 1 UNK1 0.1623 41 H16 3.2815 -2.0819 5.1371 H 1 UNK1 0.1720 42 H17 1.2894 -0.7685 4.3970 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 7 17 1 10 7 19 1 11 8 9 1 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 16 1 19 14 15 ar 20 17 18 3 21 19 20 1 22 20 24 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 1 25 1 28 2 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 22 41 1 44 23 42 1 @MOLECULE FDBD03058 34 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3794 0.0096 C.ar 1 UNK1 -0.0402 2 C1 1.1692 2.0880 0.0021 C.ar 1 UNK1 -0.0217 3 C2 2.3809 1.4112 -0.0130 C.ar 1 UNK1 0.1214 4 C3 2.3977 0.0215 -0.0206 C.ar 1 UNK1 0.0793 5 C4 1.2085 -0.6823 -0.0131 C.ar 1 UNK1 -0.0218 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0426 7 Cl -1.4903 -0.8909 0.0115 Cl 1 UNK1 -0.0835 8 Cl1 3.9108 -0.8293 -0.0402 Cl 1 UNK1 -0.0801 9 N 3.5852 2.1278 -0.0212 N.am 1 UNK1 -0.1190 10 C6 4.1478 2.4818 -1.2000 C.2 1 UNK1 0.3173 11 O 3.6273 2.1896 -2.2610 O.2 1 UNK1 -0.2509 12 C7 5.4099 3.2325 -1.1514 C.ar 1 UNK1 0.0981 13 C8 6.0674 3.6432 -2.3101 C.ar 1 UNK1 -0.0094 14 C9 7.2500 4.3461 -2.2043 C.ar 1 UNK1 0.1244 15 C10 7.7851 4.6444 -0.9556 C.ar 1 UNK1 -0.0230 16 C11 7.1554 4.2504 0.1910 C.ar 1 UNK1 -0.0161 17 C12 5.9562 3.5372 0.1158 C.ar 1 UNK1 0.1556 18 N1 5.3026 3.1291 1.2304 N.2 1 UNK1 -0.0711 19 C13 4.1788 2.4683 1.1605 C.2 1 UNK1 0.4247 20 N2 3.5650 2.0822 2.3433 N.ar 1 UNK1 -0.0952 21 C14 4.0026 2.3205 3.5982 C.ar 1 UNK1 0.1627 22 N3 3.1436 1.7946 4.4319 N.ar 1 UNK1 -0.3220 23 C15 2.1511 1.2159 3.7548 C.ar 1 UNK1 0.1314 24 N4 2.3612 1.3706 2.4745 N.ar 1 UNK1 -0.0933 25 F 7.8935 4.7473 -3.3224 F 1 UNK1 -0.2055 26 H -0.9177 1.8825 0.0209 H 1 UNK1 0.0633 27 H1 1.1542 3.1199 0.0077 H 1 UNK1 0.0651 28 H2 1.2199 -1.7142 -0.0188 H 1 UNK1 0.0648 29 H3 5.6733 3.4236 -3.2383 H 1 UNK1 0.0655 30 H4 8.6706 5.1709 -0.8943 H 1 UNK1 0.0647 31 H5 7.5645 4.4790 1.1105 H 1 UNK1 0.0654 32 H6 4.8637 2.8284 3.8543 H 1 UNK1 0.1216 33 H7 3.2184 1.8218 5.4132 H 1 UNK1 0.1690 34 H8 1.3464 0.7248 4.1746 H 1 UNK1 0.1059 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 19 1 11 9 10 am 12 10 11 2 13 10 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 25 1 19 15 16 ar 20 16 17 ar 21 17 18 1 22 18 19 2 23 19 20 1 24 20 24 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 1 26 1 30 2 27 1 31 5 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 21 32 1 36 22 33 1 37 23 34 1 @MOLECULE FDBD03059 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3222 1.8299 0.0493 C.3 1 UNK1 0.0000 2 Si 0.0021 -0.0041 0.0020 Si 1 UNK1 0.0000 3 C1 1.2037 -0.4572 1.3517 C.3 1 UNK1 0.0000 4 N 1.4587 -1.8994 1.3145 N.ar 1 UNK1 1.0000 5 C2 0.7745 -2.8556 1.9661 C.ar 1 UNK1 0.0000 6 N1 1.3118 -4.0116 1.6715 N.ar 1 UNK1 0.0000 7 C3 2.3364 -3.8345 0.8384 C.ar 1 UNK1 0.0000 8 N2 2.4627 -2.5582 0.5861 N.ar 1 UNK1 0.0000 9 C4 -1.6014 -0.9268 0.2603 C.ar 1 UNK1 0.0000 10 C5 -2.3475 -0.7085 1.4035 C.ar 1 UNK1 0.0000 11 C6 -3.5342 -1.3902 1.5955 C.ar 1 UNK1 0.0000 12 C7 -3.9758 -2.2922 0.6424 C.ar 1 UNK1 0.0000 13 C8 -3.2278 -2.5100 -0.5022 C.ar 1 UNK1 0.0000 14 C9 -2.0440 -1.8232 -0.6945 C.ar 1 UNK1 0.0000 15 F -5.1356 -2.9595 0.8292 F 1 UNK1 0.0000 16 C10 0.7259 -0.4658 -1.6570 C.ar 1 UNK1 0.0000 17 C11 2.0943 -0.6011 -1.8000 C.ar 1 UNK1 0.0000 18 C12 2.6309 -0.9431 -3.0268 C.ar 1 UNK1 0.0000 19 C13 1.7974 -1.1503 -4.1128 C.ar 1 UNK1 0.0000 20 C14 0.4271 -1.0146 -3.9684 C.ar 1 UNK1 0.0000 21 C15 -0.1076 -0.6777 -2.7394 C.ar 1 UNK1 0.0000 22 F1 2.3209 -1.4843 -5.3127 F 1 UNK1 0.0000 23 H -0.7368 2.0944 0.9996 H 1 UNK1 0.0000 24 H1 -1.0124 2.0902 -0.7258 H 1 UNK1 0.0000 25 H2 0.5963 2.3585 -0.0987 H 1 UNK1 0.0000 26 H3 0.7891 -0.1927 2.3020 H 1 UNK1 0.0000 27 H4 2.1222 0.0714 1.2038 H 1 UNK1 0.0000 28 H5 -0.0336 -2.7043 2.5899 H 1 UNK1 0.0000 29 H6 1.0049 -4.8820 2.0141 H 1 UNK1 0.0000 30 H7 2.9335 -4.5836 0.4545 H 1 UNK1 0.0000 31 H8 -2.0181 -0.0362 2.1138 H 1 UNK1 0.0000 32 H9 -4.0910 -1.2270 2.4489 H 1 UNK1 0.0000 33 H10 -3.5541 -3.1849 -1.2115 H 1 UNK1 0.0000 34 H11 -1.4902 -1.9796 -1.5512 H 1 UNK1 0.0000 35 H12 2.7153 -0.4467 -0.9904 H 1 UNK1 0.0000 36 H13 3.6524 -1.0440 -3.1334 H 1 UNK1 0.0000 37 H14 -0.1947 -1.1650 -4.7782 H 1 UNK1 0.0000 38 H15 -1.1295 -0.5843 -2.6296 H 1 UNK1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 16 1 5 3 4 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar 18 16 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 22 1 24 20 21 ar 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 21 38 1 @MOLECULE FDBD03060 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3780 0.0096 C.ar 1 UNK1 -0.0612 2 C1 1.1706 2.0866 0.0021 C.ar 1 UNK1 -0.0590 3 C2 2.3773 1.4137 -0.0131 C.ar 1 UNK1 -0.0261 4 C3 2.3974 0.0291 -0.0207 C.ar 1 UNK1 0.1298 5 C4 1.2080 -0.6793 -0.0132 C.ar 1 UNK1 0.0297 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0526 7 C6 1.2281 -2.1862 -0.0220 C.3 1 UNK1 0.1799 8 C7 1.9439 -2.6793 -1.2811 C.3 1 UNK1 0.2144 9 N 1.3069 -2.0967 -2.4648 N.ar 1 UNK1 -0.0679 10 C8 1.9082 -1.3907 -3.4380 C.ar 1 UNK1 0.2726 11 N1 0.9979 -1.0493 -4.3135 N.ar 1 UNK1 -0.2928 12 C9 -0.1910 -1.5170 -3.9351 C.ar 1 UNK1 0.1651 13 N2 -0.0521 -2.1699 -2.8113 N.ar 1 UNK1 0.0139 14 C10 1.9571 -2.6860 1.1986 C.ar 1 UNK1 -0.0052 15 C11 3.3232 -2.8923 1.1509 C.ar 1 UNK1 -0.0526 16 C12 3.9929 -3.3502 2.2697 C.ar 1 UNK1 -0.0261 17 C13 3.2951 -3.6023 3.4387 C.ar 1 UNK1 0.1234 18 C14 1.9268 -3.3953 3.4853 C.ar 1 UNK1 -0.0261 19 C15 1.2601 -2.9323 2.3668 C.ar 1 UNK1 -0.0526 20 F 3.9486 -4.0503 4.5329 F 1 UNK1 -0.2055 21 O -0.1126 -2.6805 -0.0117 O.3 1 UNK1 -0.3733 22 F1 3.5766 -0.6299 -0.0360 F 1 UNK1 -0.2051 23 H -0.9175 1.8814 0.0209 H 1 UNK1 0.0618 24 H1 1.1555 3.1185 0.0079 H 1 UNK1 0.0618 25 H2 3.2633 1.9428 -0.0188 H 1 UNK1 0.0646 26 H3 -0.8846 -0.5320 0.0077 H 1 UNK1 0.0622 27 H4 1.8823 -3.7463 -1.3317 H 1 UNK1 0.1092 28 H5 2.9714 -2.3826 -1.2466 H 1 UNK1 0.1092 29 H6 2.9126 -1.1585 -3.4861 H 1 UNK1 0.1623 30 H7 1.1662 -0.5252 -5.1298 H 1 UNK1 0.1720 31 H8 -1.0777 -1.3851 -4.4464 H 1 UNK1 0.1090 32 H9 3.8431 -2.7043 0.2795 H 1 UNK1 0.0622 33 H10 5.0127 -3.5042 2.2339 H 1 UNK1 0.0646 34 H11 1.4051 -3.5867 4.3549 H 1 UNK1 0.0646 35 H12 0.2416 -2.7704 2.4036 H 1 UNK1 0.0622 36 H13 -0.5819 -2.3588 -0.7973 H 1 UNK1 0.2113 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 22 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 14 1 11 7 21 1 12 8 9 1 13 9 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 19 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 17 20 1 24 18 19 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 21 36 1 @MOLECULE FDBD03061 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3792 0.0096 C.ar 1 UNK1 -0.0430 2 C1 1.1708 2.0869 0.0021 C.ar 1 UNK1 -0.0529 3 C2 2.3773 1.4131 -0.0135 C.ar 1 UNK1 0.0088 4 C3 2.3974 0.0294 -0.0212 C.ar 1 UNK1 0.0485 5 C4 1.2096 -0.6792 -0.0132 C.ar 1 UNK1 -0.0247 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0424 7 Cl -1.4893 -0.8926 0.0126 Cl 1 UNK1 -0.0835 8 Cl1 3.9130 -0.8168 -0.0414 Cl 1 UNK1 -0.0831 9 C6 3.6714 2.1853 -0.0227 C.3 1 UNK1 0.1598 10 C7 4.4718 1.8515 -1.2966 C.3 1 UNK1 -0.0087 11 C8 4.6584 3.2195 -1.9969 C.3 1 UNK1 0.0016 12 C9 4.4437 4.2145 -0.8280 C.3 1 UNK1 0.1610 13 O 4.0180 5.4862 -1.3216 O.3 1 UNK1 -0.3424 14 C10 4.0149 6.5209 -0.3359 C.3 1 UNK1 0.1456 15 C11 3.5448 7.8303 -0.9725 C.3 1 UNK1 0.4129 16 F 2.2512 7.6647 -1.4787 F 1 UNK1 -0.1682 17 F1 3.5418 8.8432 -0.0075 F 1 UNK1 -0.1682 18 F2 4.4116 8.1804 -2.0133 F 1 UNK1 -0.1682 19 O1 3.3984 3.5964 -0.0472 O.3 1 UNK1 -0.3338 20 C12 4.4943 1.8360 1.2190 C.3 1 UNK1 0.2105 21 N 3.6833 2.0540 2.4194 N.ar 1 UNK1 -0.0682 22 C13 3.4269 1.1615 3.3914 C.ar 1 UNK1 0.2726 23 N1 2.6676 1.7415 4.2852 N.ar 1 UNK1 -0.2928 24 C14 2.4194 2.9987 3.9200 C.ar 1 UNK1 0.1651 25 N2 3.0243 3.2387 2.7864 N.ar 1 UNK1 0.0139 26 H -0.9174 1.8829 0.0209 H 1 UNK1 0.0632 27 H1 1.1563 3.1188 0.0082 H 1 UNK1 0.0622 28 H2 1.2241 -1.7111 -0.0186 H 1 UNK1 0.0647 29 H3 3.9258 1.1764 -1.9219 H 1 UNK1 0.0300 30 H4 5.4032 1.3707 -1.0814 H 1 UNK1 0.0300 31 H5 3.9308 3.3635 -2.7681 H 1 UNK1 0.0315 32 H6 5.6039 3.3274 -2.4860 H 1 UNK1 0.0315 33 H7 5.3349 4.3962 -0.2644 H 1 UNK1 0.0910 34 H8 5.0043 6.6476 0.0513 H 1 UNK1 0.0651 35 H9 3.3519 6.2532 0.4602 H 1 UNK1 0.0651 36 H10 5.3634 2.4589 1.2578 H 1 UNK1 0.1089 37 H11 4.7930 0.8096 1.1719 H 1 UNK1 0.1089 38 H12 3.7693 0.1886 3.4265 H 1 UNK1 0.1623 39 H13 2.3301 1.3132 5.1049 H 1 UNK1 0.1720 40 H14 1.8430 3.6735 4.4468 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 19 1 11 9 10 1 12 9 20 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 1 21 15 18 1 22 20 21 1 23 21 25 ar 24 21 22 ar 25 22 23 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0.3655 F 1 UNK1 -0.1682 18 F2 4.9266 8.1650 1.6008 F 1 UNK1 -0.1682 19 O1 3.3989 3.5908 0.0213 O.3 1 UNK1 -0.3338 20 C12 4.4666 1.8502 -1.2861 C.3 1 UNK1 0.2105 21 N 3.6730 2.1945 -2.4684 N.ar 1 UNK1 -0.0682 22 C13 4.0439 2.9953 -3.4825 C.ar 1 UNK1 0.2726 23 N1 3.0576 3.0471 -4.3405 N.ar 1 UNK1 -0.2928 24 C14 2.0447 2.2957 -3.9107 C.ar 1 UNK1 0.1651 25 N2 2.3759 1.7488 -2.7706 N.ar 1 UNK1 0.0139 26 H -0.9174 1.8829 0.0209 H 1 UNK1 0.0632 27 H1 1.1563 3.1188 0.0082 H 1 UNK1 0.0622 28 H2 1.2241 -1.7111 -0.0186 H 1 UNK1 0.0647 29 H3 5.2702 1.1243 0.9987 H 1 UNK1 0.0300 30 H4 3.9282 1.3738 2.0090 H 1 UNK1 0.0300 31 H5 5.9986 3.4170 1.0794 H 1 UNK1 0.0315 32 H6 5.3961 3.2822 2.6524 H 1 UNK1 0.0315 33 H7 3.2174 4.2578 1.9915 H 1 UNK1 0.0910 34 H8 2.8604 6.5259 1.6895 H 1 UNK1 0.0651 35 H9 2.8166 6.2019 -0.0270 H 1 UNK1 0.0651 36 H10 4.6909 0.8041 -1.2994 H 1 UNK1 0.1089 37 H11 5.3781 2.4105 -1.2929 H 1 UNK1 0.1089 38 H12 4.9488 3.4839 -3.5691 H 1 UNK1 0.1623 39 H13 3.0630 3.5640 -5.1784 H 1 UNK1 0.1720 40 H14 1.1446 2.1665 -4.3988 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 19 1 11 9 10 1 12 9 20 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 1 21 15 18 1 22 20 21 1 23 21 25 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 1 26 1 29 2 27 1 30 5 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 14 34 1 37 14 35 1 38 20 36 1 39 20 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @MOLECULE FDBD03063 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0084 -2.8445 1.5747 C.3 1 UNK1 -0.0653 2 C1 1.0746 -2.1842 0.5582 C.3 1 UNK1 -0.0558 3 C2 -0.3482 -2.7111 0.7553 C.3 1 UNK1 -0.0502 4 C3 -1.2819 -2.0508 -0.2611 C.3 1 UNK1 -0.0136 5 C4 -2.6786 -2.6646 -0.1445 C.3 1 UNK1 0.1532 6 C5 -3.5846 -2.0805 -1.2302 C.3 1 UNK1 0.2101 7 N -3.7041 -0.6328 -1.0398 N.ar 1 UNK1 -0.0682 8 C6 -3.4209 0.3243 -1.9402 C.ar 1 UNK1 0.2726 9 N1 -3.6591 1.4856 -1.3867 N.ar 1 UNK1 -0.2928 10 C7 -4.0937 1.3112 -0.1393 C.ar 1 UNK1 0.1651 11 N2 -4.1432 0.0305 0.1176 N.ar 1 UNK1 0.0139 12 C8 -2.5867 -4.1588 -0.3171 C.ar 1 UNK1 0.0084 13 C9 -3.0087 -4.9989 0.6964 C.ar 1 UNK1 -0.0529 14 C10 -2.9247 -6.3693 0.5388 C.ar 1 UNK1 -0.0430 15 C11 -2.4185 -6.9014 -0.6340 C.ar 1 UNK1 0.0424 16 C12 -1.9966 -6.0615 -1.6486 C.ar 1 UNK1 -0.0247 17 C13 -2.0853 -4.6897 -1.4921 C.ar 1 UNK1 0.0485 18 Cl -1.5560 -3.6346 -2.7650 Cl 1 UNK1 -0.0831 19 Cl1 -2.3126 -8.6229 -0.8316 Cl 1 UNK1 -0.0835 20 O -3.2239 -2.3664 1.1423 O.3 1 UNK1 -0.3775 21 H 3.0034 -2.4760 1.4369 H 1 UNK1 0.0230 22 H1 1.9979 -3.9049 1.4324 H 1 UNK1 0.0230 23 H2 1.6769 -2.6143 2.5657 H 1 UNK1 0.0230 24 H3 1.4061 -2.4144 -0.4328 H 1 UNK1 0.0263 25 H4 1.0851 -1.1238 0.7005 H 1 UNK1 0.0263 26 H5 -0.6797 -2.4809 1.7463 H 1 UNK1 0.0266 27 H6 -0.3588 -3.7715 0.6130 H 1 UNK1 0.0266 28 H7 -0.9036 -2.2103 -1.2492 H 1 UNK1 0.0298 29 H8 -1.3365 -1.0003 -0.0654 H 1 UNK1 0.0298 30 H9 -4.5535 -2.5299 -1.1660 H 1 UNK1 0.1089 31 H10 -3.1620 -2.2800 -2.1928 H 1 UNK1 0.1089 32 H11 -3.0758 0.1700 -2.9005 H 1 UNK1 0.1623 33 H12 -3.5357 2.3579 -1.8262 H 1 UNK1 0.1720 34 H13 -4.3497 2.0649 0.5175 H 1 UNK1 0.1090 35 H14 -3.3866 -4.6025 1.5711 H 1 UNK1 0.0622 36 H15 -3.2396 -6.9959 1.2959 H 1 UNK1 0.0632 37 H16 -1.6158 -6.4579 -2.5220 H 1 UNK1 0.0647 38 H17 -3.2831 -1.4046 1.2534 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 12 1 7 5 20 1 8 6 7 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 18 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 6 30 1 32 6 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 20 38 1 @MOLECULE FDBD03064 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9786 1.9623 -0.1406 C.ar 1 UNK1 -0.0564 2 C1 0.0682 2.8581 -0.2518 C.ar 1 UNK1 -0.0431 3 C2 1.3425 2.4006 -0.5364 C.ar 1 UNK1 0.0410 4 C3 1.5682 1.0466 -0.7096 C.ar 1 UNK1 -0.0431 5 C4 0.5206 0.1519 -0.5982 C.ar 1 UNK1 -0.0564 6 C5 -0.7524 0.6096 -0.3138 C.ar 1 UNK1 -0.0371 7 C6 -1.8940 -0.3666 -0.1919 C.3 1 UNK1 0.0247 8 S -2.0358 -0.9178 1.5263 S.3 1 UNK1 -0.0992 9 C7 -3.4060 -2.0163 1.3832 C.2 1 UNK1 0.1424 10 N -3.9778 -2.1977 0.2260 N.2 1 UNK1 -0.2375 11 C8 -5.1282 -2.9395 0.1382 C.ar 1 UNK1 0.0833 12 C9 -6.2479 -2.5876 0.8929 C.ar 1 UNK1 -0.0335 13 C10 -7.4022 -3.3375 0.8006 C.ar 1 UNK1 -0.0413 14 C11 -7.4517 -4.4376 -0.0388 C.ar 1 UNK1 0.0425 15 C12 -6.3447 -4.7924 -0.7904 C.ar 1 UNK1 -0.0230 16 C13 -5.1854 -4.0464 -0.7111 C.ar 1 UNK1 0.0677 17 Cl -3.7979 -4.4919 -1.6545 Cl 1 UNK1 -0.0813 18 Cl1 -8.9080 -5.3762 -0.1488 Cl 1 UNK1 -0.0835 19 C14 -3.9167 -2.7461 2.5987 C.3 1 UNK1 0.2253 20 N1 -4.7055 -1.8280 3.4240 N.ar 1 UNK1 -0.0652 21 C15 -5.9668 -2.0104 3.8516 C.ar 1 UNK1 0.2729 22 N2 -6.3103 -0.9658 4.5604 N.ar 1 UNK1 -0.2928 23 C16 -5.2992 -0.0993 4.6075 C.ar 1 UNK1 0.1651 24 N3 -4.2920 -0.5851 3.9306 N.ar 1 UNK1 0.0141 25 Cl2 2.6576 3.5251 -0.6768 Cl 1 UNK1 -0.0835 26 H -1.9292 2.3034 0.0718 H 1 UNK1 0.0621 27 H1 -0.1007 3.8679 -0.1226 H 1 UNK1 0.0632 28 H2 2.5185 0.7048 -0.9219 H 1 UNK1 0.0632 29 H3 0.6888 -0.8581 -0.7274 H 1 UNK1 0.0621 30 H4 -1.7104 -1.2107 -0.8233 H 1 UNK1 0.0429 31 H5 -2.8044 0.1103 -0.4897 H 1 UNK1 0.0429 32 H6 -6.2126 -1.7679 1.5189 H 1 UNK1 0.0640 33 H7 -8.2307 -3.0779 1.3585 H 1 UNK1 0.0633 34 H8 -6.3859 -5.6159 -1.4111 H 1 UNK1 0.0647 35 H9 -3.0887 -3.1150 3.1673 H 1 UNK1 0.1131 36 H10 -4.5312 -3.5660 2.2904 H 1 UNK1 0.1131 37 H11 -6.5606 -2.8313 3.6550 H 1 UNK1 0.1623 38 H12 -7.1850 -0.8389 4.9941 H 1 UNK1 0.1720 39 H13 -5.3096 0.8082 5.0987 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 25 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 2 12 9 19 1 13 10 11 1 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 18 1 20 15 16 ar 21 16 17 1 22 19 20 1 23 20 24 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 19 35 1 38 19 36 1 39 21 37 1 40 22 38 1 41 23 39 1 @MOLECULE FDBD03065 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5926 0.3159 0.1197 C.3 1 UNK1 -0.0623 2 C1 0.7911 -0.3265 0.0038 C.3 1 UNK1 -0.0411 3 C2 1.7545 0.6548 -0.6669 C.3 1 UNK1 -0.0623 4 C3 1.3096 -0.6763 1.4002 C.3 1 UNK1 -0.0034 5 C4 0.8131 0.3650 2.4244 C.3 1 UNK1 -0.0468 6 C5 -0.4593 -0.2763 3.0316 C.3 1 UNK1 -0.0467 7 C6 -0.0753 -1.7738 3.1268 C.3 1 UNK1 -0.0018 8 C7 -1.3305 -2.6483 3.1473 C.3 1 UNK1 -0.0220 9 C8 -2.1169 -2.3690 4.4021 C.ar 1 UNK1 -0.0469 10 C9 -1.8660 -3.0959 5.5509 C.ar 1 UNK1 -0.0572 11 C10 -2.5869 -2.8403 6.7021 C.ar 1 UNK1 -0.0431 12 C11 -3.5598 -1.8567 6.7046 C.ar 1 UNK1 0.0410 13 C12 -3.8105 -1.1295 5.5546 C.ar 1 UNK1 -0.0431 14 C13 -3.0850 -1.3822 4.4056 C.ar 1 UNK1 -0.0572 15 Cl -4.4661 -1.5354 8.1500 Cl 1 UNK1 -0.0835 16 C14 0.7448 -2.0362 1.8468 C.3 1 UNK1 0.1332 17 C15 -0.1585 -2.6127 0.7547 C.3 1 UNK1 0.2065 18 N -0.6138 -3.9474 1.1518 N.ar 1 UNK1 -0.0686 19 C16 -1.8852 -4.3798 1.2131 C.ar 1 UNK1 0.2726 20 N1 -1.8713 -5.6265 1.6095 N.ar 1 UNK1 -0.2928 21 C17 -0.6152 -6.0230 1.8102 C.ar 1 UNK1 0.1651 22 N2 0.1916 -5.0312 1.5381 N.ar 1 UNK1 0.0138 23 O 1.8138 -2.9420 2.1274 O.3 1 UNK1 -0.3816 24 H -0.9552 0.5605 -0.8568 H 1 UNK1 0.0232 25 H1 -0.5240 1.2069 0.7082 H 1 UNK1 0.0232 26 H2 -1.2663 -0.3704 0.5887 H 1 UNK1 0.0232 27 H3 0.7225 -1.2175 -0.5847 H 1 UNK1 0.0299 28 H4 1.8231 1.5458 -0.0784 H 1 UNK1 0.0232 29 H5 1.3919 0.8994 -1.6434 H 1 UNK1 0.0232 30 H6 2.7222 0.2055 -0.7480 H 1 UNK1 0.0232 31 H7 2.3785 -0.6969 1.3570 H 1 UNK1 0.0333 32 H8 0.5781 1.2904 1.9413 H 1 UNK1 0.0269 33 H9 1.5499 0.5947 3.1655 H 1 UNK1 0.0269 34 H10 -1.3052 -0.1350 2.3918 H 1 UNK1 0.0269 35 H11 -0.7416 0.1497 3.9717 H 1 UNK1 0.0269 36 H12 0.4700 -2.0025 4.0186 H 1 UNK1 0.0334 37 H13 -1.0469 -3.6798 3.1263 H 1 UNK1 0.0317 38 H14 -1.9336 -2.4267 2.2917 H 1 UNK1 0.0317 39 H15 -1.1402 -3.8296 5.5489 H 1 UNK1 0.0621 40 H16 -2.3995 -3.3830 7.5596 H 1 UNK1 0.0632 41 H17 -4.5390 -0.3986 5.5547 H 1 UNK1 0.0632 42 H18 -3.2661 -0.8341 3.5501 H 1 UNK1 0.0621 43 H19 0.3891 -2.6807 -0.1620 H 1 UNK1 0.1085 44 H20 -1.0053 -1.9731 0.6177 H 1 UNK1 0.1085 45 H21 -2.7256 -3.8251 0.9869 H 1 UNK1 0.1623 46 H22 -2.6696 -6.1877 1.7400 H 1 UNK1 0.1720 47 H23 -0.3261 -6.9611 2.1288 H 1 UNK1 0.1090 48 H24 2.3807 -2.5685 2.8202 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 16 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 16 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar 18 16 17 1 19 16 23 1 20 17 18 1 21 18 22 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 1 24 1 27 1 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 17 43 1 46 17 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 23 48 1 @MOLECULE FDBD03066 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.8035 -2.5974 -1.4847 C.3 1 UNK1 -0.0595 2 C1 1.7986 -1.0931 -1.2058 C.3 1 UNK1 -0.0075 3 C2 2.9047 -0.4196 -2.0207 C.3 1 UNK1 -0.0595 4 C3 0.4429 -0.5052 -1.6025 C.3 1 UNK1 0.1547 5 C4 0.4658 1.0112 -1.4006 C.3 1 UNK1 0.2104 6 N 0.8602 1.3145 -0.0226 N.ar 1 UNK1 -0.0682 7 C5 1.8709 2.1093 0.3698 C.ar 1 UNK1 0.2726 8 N1 1.8938 2.1210 1.6778 N.ar 1 UNK1 -0.2928 9 C6 0.9176 1.3491 2.1539 C.ar 1 UNK1 0.1651 10 N2 0.2538 0.8375 1.1508 N.ar 1 UNK1 0.0139 11 C7 0.1656 -0.8149 -3.0510 C.ar 1 UNK1 0.0021 12 C8 0.9036 -0.1953 -4.0429 C.ar 1 UNK1 -0.0516 13 C9 0.6515 -0.4773 -5.3713 C.ar 1 UNK1 -0.0190 14 C10 -0.3434 -1.3836 -5.7102 C.ar 1 UNK1 0.1290 15 C11 -1.0823 -2.0039 -4.7131 C.ar 1 UNK1 -0.0073 16 C12 -0.8223 -1.7223 -3.3858 C.ar 1 UNK1 0.0644 17 C13 -1.6241 -2.3961 -2.3022 C.3 1 UNK1 0.4179 18 F -2.3860 -3.4286 -2.8594 F 1 UNK1 -0.1659 19 F1 -0.7566 -2.9238 -1.3398 F 1 UNK1 -0.1659 20 F2 -2.4741 -1.4613 -1.7014 F 1 UNK1 -0.1659 21 O -0.5938 -1.6625 -7.0163 O.3 1 UNK1 -0.4560 22 C14 0.1166 -0.9902 -7.9598 C.ar 1 UNK1 0.1285 23 C15 1.4141 -1.3790 -8.2606 C.ar 1 UNK1 -0.0180 24 C16 2.1345 -0.6943 -9.2199 C.ar 1 UNK1 -0.0399 25 C17 1.5630 0.3787 -9.8808 C.ar 1 UNK1 0.0412 26 C18 0.2692 0.7681 -9.5823 C.ar 1 UNK1 -0.0399 27 C19 -0.4566 0.0824 -8.6277 C.ar 1 UNK1 -0.0180 28 Cl 2.4707 1.2380 -11.0856 Cl 1 UNK1 -0.0835 29 O1 -0.5817 -1.0788 -0.7881 O.3 1 UNK1 -0.3772 30 H 2.7516 -3.0085 -1.2073 H 1 UNK1 0.0233 31 H1 1.6323 -2.7674 -2.5271 H 1 UNK1 0.0233 32 H2 1.0300 -3.0683 -0.9148 H 1 UNK1 0.0233 33 H3 1.9698 -0.9231 -0.1633 H 1 UNK1 0.0329 34 H4 2.7335 -0.5895 -3.0632 H 1 UNK1 0.0233 35 H5 3.8528 -0.8307 -1.7433 H 1 UNK1 0.0233 36 H6 2.9013 0.6324 -1.8255 H 1 UNK1 0.0233 37 H7 -0.5088 1.4108 -1.5888 H 1 UNK1 0.1089 38 H8 1.1683 1.4506 -2.0776 H 1 UNK1 0.1089 39 H9 2.5161 2.6209 -0.2522 H 1 UNK1 0.1623 40 H10 2.5362 2.6248 2.2280 H 1 UNK1 0.1720 41 H11 0.7180 1.1823 3.1526 H 1 UNK1 0.1090 42 H12 1.6434 0.4784 -3.7903 H 1 UNK1 0.0622 43 H13 1.2024 -0.0145 -6.1111 H 1 UNK1 0.0654 44 H14 -1.8255 -2.6750 -4.9627 H 1 UNK1 0.0660 45 H15 1.8407 -2.1792 -7.7679 H 1 UNK1 0.0655 46 H16 3.0996 -0.9832 -9.4439 H 1 UNK1 0.0633 47 H17 -0.1538 1.5713 -10.0732 H 1 UNK1 0.0633 48 H18 -1.4245 0.3677 -8.4115 H 1 UNK1 0.0655 49 H19 -0.4032 -0.8794 0.1443 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 11 1 6 4 29 1 7 5 6 1 8 6 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 21 1 19 15 16 ar 20 16 17 1 21 17 18 1 22 17 19 1 23 17 20 1 24 21 22 1 25 22 27 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 25 28 1 31 26 27 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 5 37 1 40 5 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 12 42 1 45 13 43 1 46 15 44 1 47 23 45 1 48 24 46 1 49 26 47 1 50 27 48 1 51 29 49 1 @MOLECULE FDBD03067 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5822 0.2747 0.8607 C.3 1 UNK1 -0.0257 2 C1 -0.4146 0.7018 -0.2186 C.3 1 UNK1 0.1496 3 C2 0.2634 0.6479 -1.5891 C.3 1 UNK1 0.2098 4 N 1.4155 1.5527 -1.5999 N.ar 1 UNK1 -0.0683 5 C3 2.6841 1.2381 -1.9141 C.ar 1 UNK1 0.2726 6 N1 3.4102 2.3208 -1.8035 N.ar 1 UNK1 -0.2928 7 C4 2.6439 3.3420 -1.4226 C.ar 1 UNK1 0.1651 8 N2 1.4130 2.9225 -1.2900 N.ar 1 UNK1 0.0139 9 C5 -1.5982 -0.2309 -0.2066 C.ar 1 UNK1 0.0016 10 C6 -1.9630 -0.8980 -1.3618 C.ar 1 UNK1 -0.0516 11 C7 -3.0473 -1.7535 -1.3536 C.ar 1 UNK1 -0.0190 12 C8 -3.7710 -1.9432 -0.1847 C.ar 1 UNK1 0.1290 13 C9 -3.4030 -1.2727 0.9728 C.ar 1 UNK1 -0.0073 14 C10 -2.3140 -0.4225 0.9605 C.ar 1 UNK1 0.0644 15 C11 -1.9133 0.3058 2.2175 C.3 1 UNK1 0.4179 16 F -2.8889 0.1101 3.2009 F 1 UNK1 -0.1659 17 F1 -0.6866 -0.1896 2.6725 F 1 UNK1 -0.1659 18 F2 -1.7924 1.6728 1.9460 F 1 UNK1 -0.1659 19 O -4.8385 -2.7839 -0.1740 O.3 1 UNK1 -0.4560 20 C12 -5.0958 -3.5027 -1.2984 C.ar 1 UNK1 0.1285 21 C13 -4.2290 -4.5126 -1.6907 C.ar 1 UNK1 -0.0180 22 C14 -4.4923 -5.2421 -2.8339 C.ar 1 UNK1 -0.0399 23 C15 -5.6196 -4.9662 -3.5875 C.ar 1 UNK1 0.0412 24 C16 -6.4852 -3.9595 -3.1979 C.ar 1 UNK1 -0.0399 25 C17 -6.2286 -3.2315 -2.0523 C.ar 1 UNK1 -0.0180 26 Cl -5.9479 -5.8840 -5.0240 Cl 1 UNK1 -0.0835 27 O1 -0.8565 2.0355 0.0421 O.3 1 UNK1 -0.3778 28 H 0.9131 -0.7240 0.6655 H 1 UNK1 0.0263 29 H1 0.1080 0.3124 1.8192 H 1 UNK1 0.0263 30 H2 1.4226 0.9370 0.8522 H 1 UNK1 0.0263 31 H3 -0.4332 0.9484 -2.3437 H 1 UNK1 0.1088 32 H4 0.5926 -0.3511 -1.7851 H 1 UNK1 0.1088 33 H5 3.0257 0.3053 -2.1938 H 1 UNK1 0.1623 34 H6 4.3781 2.3731 -1.9759 H 1 UNK1 0.1720 35 H7 2.9693 4.3076 -1.2588 H 1 UNK1 0.1090 36 H8 -1.4246 -0.7565 -2.2307 H 1 UNK1 0.0622 37 H9 -3.3191 -2.2512 -2.2159 H 1 UNK1 0.0654 38 H10 -3.9422 -1.4089 1.8422 H 1 UNK1 0.0660 39 H11 -3.3882 -4.7186 -1.1289 H 1 UNK1 0.0655 40 H12 -3.8478 -5.9933 -3.1261 H 1 UNK1 0.0633 41 H13 -7.3231 -3.7524 -3.7636 H 1 UNK1 0.0633 42 H14 -6.8790 -2.4865 -1.7574 H 1 UNK1 0.0655 43 H15 -0.0947 2.6359 0.0344 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 27 1 5 3 4 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 19 1 17 13 14 ar 18 14 15 1 19 15 16 1 20 15 17 1 21 15 18 1 22 19 20 1 23 20 25 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 23 26 1 29 24 25 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 3 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 10 36 1 39 11 37 1 40 13 38 1 41 21 39 1 42 22 40 1 43 24 41 1 44 25 42 1 45 27 43 1 @MOLECULE FDBD03068 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1056 1.9698 -0.1056 C.3 1 UNK1 -0.0570 2 C1 -0.1125 0.4583 -0.0122 C.3 1 UNK1 0.0003 3 C2 -1.6101 0.1461 0.0166 C.3 1 UNK1 -0.0570 4 C3 0.5523 -0.2468 -1.2124 C.3 1 UNK1 -0.0447 5 C4 1.9370 -0.6864 -0.6753 C.3 1 UNK1 -0.0465 6 C5 1.6190 -1.1168 0.7782 C.3 1 UNK1 -0.0016 7 C6 2.8750 -1.0350 1.6479 C.3 1 UNK1 -0.0220 8 C7 3.8922 -2.0324 1.1564 C.ar 1 UNK1 -0.0469 9 C8 3.8993 -3.3187 1.6629 C.ar 1 UNK1 -0.0572 10 C9 4.8319 -4.2339 1.2125 C.ar 1 UNK1 -0.0431 11 C10 5.7586 -3.8625 0.2546 C.ar 1 UNK1 0.0410 12 C11 5.7510 -2.5751 -0.2519 C.ar 1 UNK1 -0.0431 13 C12 4.8142 -1.6624 0.1951 C.ar 1 UNK1 -0.0572 14 Cl 6.9307 -5.0113 -0.3112 Cl 1 UNK1 -0.0835 15 C13 0.5656 -0.0949 1.2535 C.3 1 UNK1 0.1352 16 C14 1.2458 1.0398 2.0221 C.3 1 UNK1 0.2068 17 N 1.8152 0.5146 3.2656 N.ar 1 UNK1 -0.0686 18 C15 3.0856 0.6408 3.6864 C.ar 1 UNK1 0.2726 19 N1 3.1929 0.0352 4.8411 N.ar 1 UNK1 -0.2928 20 C16 2.0174 -0.4872 5.1884 C.ar 1 UNK1 0.1651 21 N2 1.1406 -0.2155 4.2578 N.ar 1 UNK1 0.0138 22 O -0.4014 -0.7394 2.0851 O.3 1 UNK1 -0.3814 23 H -0.3588 2.4495 0.7305 H 1 UNK1 0.0236 24 H1 -0.3267 2.3371 -1.0128 H 1 UNK1 0.0236 25 H2 1.1548 2.1798 -0.0998 H 1 UNK1 0.0236 26 H3 -2.0613 0.6395 0.8520 H 1 UNK1 0.0236 27 H4 -1.7525 -0.9105 0.1069 H 1 UNK1 0.0236 28 H5 -2.0638 0.4910 -0.8890 H 1 UNK1 0.0236 29 H6 0.6613 0.4276 -2.0360 H 1 UNK1 0.0271 30 H7 -0.0264 -1.0700 -1.5762 H 1 UNK1 0.0271 31 H8 2.6332 0.1259 -0.6934 H 1 UNK1 0.0269 32 H9 2.3912 -1.4610 -1.2572 H 1 UNK1 0.0269 33 H10 1.2701 -2.1264 0.8410 H 1 UNK1 0.0334 34 H11 2.6206 -1.2560 2.6635 H 1 UNK1 0.0317 35 H12 3.2856 -0.0486 1.5896 H 1 UNK1 0.0317 36 H13 3.2081 -3.5956 2.3775 H 1 UNK1 0.0621 37 H14 4.8370 -5.1941 1.5906 H 1 UNK1 0.0632 38 H15 6.4447 -2.2963 -0.9633 H 1 UNK1 0.0632 39 H16 4.8030 -0.7045 -0.1888 H 1 UNK1 0.0621 40 H17 0.5255 1.7971 2.2515 H 1 UNK1 0.1085 41 H18 2.0259 1.4596 1.4220 H 1 UNK1 0.1085 42 H19 3.8440 1.1301 3.1859 H 1 UNK1 0.1623 43 H20 4.0187 -0.0255 5.3737 H 1 UNK1 0.1720 44 H21 1.8296 -1.0199 6.0521 H 1 UNK1 0.1090 45 H22 -0.8271 -1.4567 1.5899 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 15 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 15 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 16 1 18 15 22 1 19 16 17 1 20 17 21 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 13 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 22 45 1 @MOLECULE FDBD03069 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0514 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 -0.0243 5 C4 1.5028 -2.5476 2.4727 C.3 1 UNK1 0.1432 6 C5 2.8838 -2.0381 2.4622 C.1 1 UNK1 0.0804 7 N 3.9495 -1.6449 2.4541 N.1 1 UNK1 -0.1954 8 C6 0.7867 -2.0542 3.7315 C.3 1 UNK1 0.1999 9 N1 -0.5877 -2.5612 3.7419 N.ar 1 UNK1 -0.0696 10 C7 -1.1786 -3.2674 4.7213 C.ar 1 UNK1 0.2726 11 N2 -2.4056 -3.5286 4.3500 N.ar 1 UNK1 -0.2928 12 C8 -2.6337 -3.0079 3.1449 C.ar 1 UNK1 0.1651 13 N3 -1.5517 -2.4010 2.7332 N.ar 1 UNK1 0.0138 14 C9 1.5232 -4.0544 2.4644 C.ar 1 UNK1 -0.0213 15 C10 0.9290 -4.7478 1.4265 C.ar 1 UNK1 -0.0555 16 C11 0.9474 -6.1298 1.4183 C.ar 1 UNK1 -0.0431 17 C12 1.5607 -6.8192 2.4492 C.ar 1 UNK1 0.0410 18 C13 2.1553 -6.1248 3.4876 C.ar 1 UNK1 -0.0431 19 C14 2.1411 -4.7427 3.4918 C.ar 1 UNK1 -0.0555 20 Cl 1.5838 -8.5550 2.4399 Cl 1 UNK1 -0.0835 21 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0230 22 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 23 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 24 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 26 H5 0.2413 -0.1658 2.1218 H 1 UNK1 0.0266 27 H6 1.7459 -0.1406 1.2339 H 1 UNK1 0.0266 28 H7 1.2636 -2.3858 0.3528 H 1 UNK1 0.0286 29 H8 -0.2410 -2.4110 1.2407 H 1 UNK1 0.0286 30 H9 0.7722 -0.9843 3.7374 H 1 UNK1 0.1075 31 H10 1.3042 -2.4087 4.5983 H 1 UNK1 0.1075 32 H11 -0.7407 -3.5536 5.6109 H 1 UNK1 0.1623 33 H12 -3.0622 -4.0342 4.8815 H 1 UNK1 0.1720 34 H13 -3.5207 -3.0732 2.6215 H 1 UNK1 0.1090 35 H14 0.4716 -4.2334 0.6576 H 1 UNK1 0.0621 36 H15 0.5038 -6.6473 0.6434 H 1 UNK1 0.0632 37 H16 2.6093 -6.6386 4.2589 H 1 UNK1 0.0632 38 H17 2.5919 -4.2245 4.2621 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 8 1 7 5 14 1 8 6 7 3 9 8 9 1 10 9 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 8 30 1 32 8 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 19 38 1 @MOLECULE FDBD03070 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7262 1.8039 -1.0864 C.3 1 UNK1 -0.0653 2 C1 1.8985 0.2851 -1.1542 C.3 1 UNK1 -0.0552 3 C2 0.5237 -0.3806 -1.2423 C.3 1 UNK1 -0.0405 4 C3 0.6986 -1.8890 -1.4298 C.3 1 UNK1 0.0473 5 C4 -0.6699 -2.5712 -1.3791 C.3 1 UNK1 0.1844 6 N -1.2422 -2.4190 -0.0391 N.ar 1 UNK1 -0.0709 7 C5 -2.4364 -1.8854 0.2711 C.ar 1 UNK1 0.2725 8 N1 -2.5770 -1.9332 1.5710 N.ar 1 UNK1 -0.2928 9 C6 -1.4983 -2.4879 2.1222 C.ar 1 UNK1 0.1651 10 N2 -0.6548 -2.8071 1.1761 N.ar 1 UNK1 0.0138 11 C7 1.3448 -2.1578 -2.7644 C.ar 1 UNK1 -0.0198 12 C8 0.7259 -1.7413 -3.9283 C.ar 1 UNK1 -0.0553 13 C9 1.3179 -1.9874 -5.1525 C.ar 1 UNK1 -0.0430 14 C10 2.5309 -2.6506 -5.2140 C.ar 1 UNK1 0.0424 15 C11 3.1508 -3.0671 -4.0499 C.ar 1 UNK1 -0.0248 16 C12 2.5600 -2.8162 -2.8243 C.ar 1 UNK1 0.0460 17 Cl 3.3373 -3.3386 -1.3626 Cl 1 UNK1 -0.0832 18 Cl1 3.2741 -2.9602 -6.7520 Cl 1 UNK1 -0.0835 19 H 2.6876 2.2695 -1.0248 H 1 UNK1 0.0230 20 H1 1.1502 2.0593 -0.2216 H 1 UNK1 0.0230 21 H2 1.2203 2.1451 -1.9654 H 1 UNK1 0.0230 22 H3 2.4043 -0.0561 -0.2752 H 1 UNK1 0.0263 23 H4 2.4746 0.0297 -2.0190 H 1 UNK1 0.0263 24 H5 -0.0150 0.0222 -2.0745 H 1 UNK1 0.0273 25 H6 -0.0214 -0.1941 -0.3406 H 1 UNK1 0.0273 26 H7 1.3192 -2.2759 -0.6487 H 1 UNK1 0.0412 27 H8 -0.5583 -3.6115 -1.6032 H 1 UNK1 0.1061 28 H9 -1.3206 -2.1192 -2.0982 H 1 UNK1 0.1061 29 H10 -3.1225 -1.5045 -0.3991 H 1 UNK1 0.1623 30 H11 -3.3624 -1.6079 2.0676 H 1 UNK1 0.1720 31 H12 -1.3524 -2.6408 3.1323 H 1 UNK1 0.1090 32 H13 -0.1786 -1.2464 -3.8829 H 1 UNK1 0.0621 33 H14 0.8553 -1.6765 -6.0210 H 1 UNK1 0.0632 34 H15 4.0537 -3.5648 -4.0955 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 11 1 6 5 6 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 18 1 18 15 16 ar 19 16 17 1 20 1 19 1 21 1 20 1 22 1 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 12 32 1 34 13 33 1 35 15 34 1 @MOLECULE FDBD03071 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4111 1.4205 -0.2764 C.3 1 UNK1 -0.0652 2 C1 -0.2860 -0.1021 -0.1939 C.3 1 UNK1 -0.0535 3 C2 0.3620 -0.6308 -1.4751 C.3 1 UNK1 -0.0246 4 C3 0.4871 -2.1534 -1.3925 C.3 1 UNK1 0.0859 5 C4 1.1679 -2.7236 -2.6619 C.3 1 UNK1 0.0778 6 O 1.7667 -3.9472 -2.1892 O.3 1 UNK1 -0.3374 7 C5 1.9107 -3.8297 -0.7676 C.3 1 UNK1 0.2623 8 C6 1.1023 -4.9296 -0.0765 C.3 1 UNK1 0.2355 9 N 1.5456 -6.2392 -0.5610 N.ar 1 UNK1 -0.0657 10 C7 1.9555 -7.2784 0.1868 C.ar 1 UNK1 0.2727 11 N1 2.2647 -8.2615 -0.6192 N.ar 1 UNK1 -0.2928 12 C8 2.0662 -7.8893 -1.8831 C.ar 1 UNK1 0.1651 13 N2 1.6210 -6.6604 -1.8986 N.ar 1 UNK1 0.0139 14 C9 3.3648 -3.9592 -0.3936 C.ar 1 UNK1 0.0360 15 C10 3.7581 -4.9054 0.5344 C.ar 1 UNK1 -0.0505 16 C11 5.0913 -5.0247 0.8779 C.ar 1 UNK1 -0.0429 17 C12 6.0336 -4.1973 0.2927 C.ar 1 UNK1 0.0424 18 C13 5.6408 -3.2508 -0.6361 C.ar 1 UNK1 -0.0246 19 C14 4.3065 -3.1350 -0.9832 C.ar 1 UNK1 0.0508 20 Cl 3.8125 -1.9473 -2.1489 Cl 1 UNK1 -0.0830 21 Cl1 7.7083 -4.3469 0.7247 Cl 1 UNK1 -0.0835 22 O1 1.4224 -2.5414 -0.3576 O.3 1 UNK1 -0.3344 23 H -0.8643 1.7902 0.6196 H 1 UNK1 0.0230 24 H1 -1.0178 1.6835 -1.1177 H 1 UNK1 0.0230 25 H2 0.5613 1.8527 -0.3889 H 1 UNK1 0.0230 26 H3 -1.2584 -0.5343 -0.0814 H 1 UNK1 0.0263 27 H4 0.3207 -0.3650 0.6474 H 1 UNK1 0.0263 28 H5 1.3343 -0.1986 -1.5876 H 1 UNK1 0.0291 29 H6 -0.2447 -0.3679 -2.3164 H 1 UNK1 0.0291 30 H7 -0.5094 -2.5100 -1.2350 H 1 UNK1 0.0620 31 H8 1.9118 -2.0506 -3.0342 H 1 UNK1 0.0587 32 H9 0.4868 -2.8743 -3.4732 H 1 UNK1 0.0587 33 H10 0.0633 -4.8007 -0.2971 H 1 UNK1 0.1115 34 H11 1.2522 -4.8712 0.9813 H 1 UNK1 0.1115 35 H12 2.0158 -7.2974 1.2169 H 1 UNK1 0.1623 36 H13 2.5947 -9.1443 -0.3344 H 1 UNK1 0.1720 37 H14 2.2363 -8.4761 -2.7148 H 1 UNK1 0.1090 38 H15 3.0558 -5.5229 0.9708 H 1 UNK1 0.0623 39 H16 5.3843 -5.7310 1.5710 H 1 UNK1 0.0632 40 H17 6.3427 -2.6311 -1.0701 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 22 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 14 1 10 7 22 1 11 8 9 1 12 9 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 17 21 1 23 18 19 ar 24 19 20 1 25 1 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 8 33 1 36 8 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 15 38 1 41 16 39 1 42 18 40 1 @MOLECULE FDBD03072 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0993 1.2668 -0.0602 C.ar 1 UNK1 -0.0614 2 C1 1.1754 1.9698 -0.5698 C.ar 1 UNK1 -0.0604 3 C2 2.2985 1.2934 -1.0066 C.ar 1 UNK1 -0.0431 4 C3 2.3463 -0.0876 -0.9335 C.ar 1 UNK1 0.0442 5 C4 1.2697 -0.7903 -0.4231 C.ar 1 UNK1 -0.0261 6 C5 0.1465 -0.1126 0.0131 C.ar 1 UNK1 -0.0571 7 C6 1.3207 -2.2943 -0.3435 C.3 1 UNK1 0.0105 8 C7 1.6183 -2.7190 1.0959 C.3 1 UNK1 0.1529 9 C8 1.7189 -4.2441 1.1672 C.3 1 UNK1 0.2386 10 N 0.4576 -4.8382 0.7172 N.am 1 UNK1 0.0805 11 C9 -0.6341 -5.0872 1.4709 C.2 1 UNK1 0.3798 12 S -0.7933 -4.7602 3.1438 S.2 1 UNK1 0.0467 13 N1 -1.5747 -5.6352 0.6833 N.am 1 UNK1 -0.1992 14 C10 -1.1261 -5.7447 -0.5393 C.3 1 UNK1 0.3026 15 N2 0.1411 -5.2568 -0.5859 N.3 1 UNK1 0.0166 16 C11 2.9422 -2.0990 1.5473 C.3 1 UNK1 0.0803 17 C12 3.9872 -3.0333 2.1602 C.3 1 UNK1 -0.0292 18 C13 4.1996 -2.4644 0.7559 C.3 1 UNK1 -0.0292 19 Cl 2.8316 -0.4251 2.2081 Cl 1 UNK1 -0.1149 20 O 0.5658 -2.2705 1.9521 O.3 1 UNK1 -0.3800 21 Cl1 3.7567 -0.9379 -1.4825 Cl 1 UNK1 -0.0833 22 H -0.7394 1.7722 0.2655 H 1 UNK1 0.0618 23 H1 1.1398 2.9998 -0.6240 H 1 UNK1 0.0618 24 H2 3.1015 1.8181 -1.3873 H 1 UNK1 0.0632 25 H3 -0.6569 -0.6368 0.3936 H 1 UNK1 0.0621 26 H4 2.0912 -2.6597 -0.9897 H 1 UNK1 0.0344 27 H5 0.3783 -2.6997 -0.6474 H 1 UNK1 0.0344 28 H6 1.9134 -4.5419 2.1763 H 1 UNK1 0.1119 29 H7 2.5159 -4.5789 0.5366 H 1 UNK1 0.1119 30 H8 -2.4702 -5.9134 0.9831 H 1 UNK1 0.1635 31 H9 -1.6485 -6.1372 -1.3381 H 1 UNK1 0.1634 32 H10 0.7236 -5.2065 -1.3780 H 1 UNK1 0.5388 33 H11 3.7661 -4.0723 2.2887 H 1 UNK1 0.0283 34 H12 4.5553 -3.0420 3.0669 H 1 UNK1 0.0283 35 H13 4.9574 -1.7284 0.5858 H 1 UNK1 0.0283 36 H14 4.3906 -2.8842 -0.2096 H 1 UNK1 0.0283 37 H15 -0.2735 -2.6636 1.6659 H 1 UNK1 0.2105 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 21 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 8 9 1 11 8 16 1 12 8 20 1 13 9 10 1 14 10 15 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 15 1 20 16 18 1 21 16 17 1 22 16 19 1 23 17 18 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 20 37 1 @MOLECULE FDBD03073 34 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0165 1.3636 0.0095 C.ar 1 UNK1 -0.0608 2 C1 1.1676 2.0894 0.0021 C.ar 1 UNK1 -0.0584 3 C2 2.3795 1.4579 -0.0129 C.ar 1 UNK1 -0.0188 4 C3 2.4314 0.0614 -0.0209 C.ar 1 UNK1 0.1554 5 C4 1.2244 -0.6739 -0.0133 C.ar 1 UNK1 0.0954 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0447 7 C6 1.3066 -2.1409 -0.0225 C.2 1 UNK1 0.3172 8 O 0.3029 -2.8297 -0.0170 O.2 1 UNK1 -0.2509 9 N 2.5401 -2.6976 -0.0377 N.am 1 UNK1 -0.1190 10 C7 2.6729 -4.0926 -0.0470 C.ar 1 UNK1 0.1214 11 C8 2.7328 -4.7776 -1.2532 C.ar 1 UNK1 -0.0217 12 C9 2.8637 -6.1524 -1.2598 C.ar 1 UNK1 -0.0402 13 C10 2.9352 -6.8482 -0.0655 C.ar 1 UNK1 0.0426 14 C11 2.8758 -6.1689 1.1384 C.ar 1 UNK1 -0.0218 15 C12 2.7506 -4.7923 1.1509 C.ar 1 UNK1 0.0793 16 Cl 2.6761 -3.9402 2.6615 Cl 1 UNK1 -0.0801 17 Cl1 3.0991 -8.5764 -0.0781 Cl 1 UNK1 -0.0835 18 C13 3.6560 -1.9111 -0.0445 C.2 1 UNK1 0.4247 19 N1 3.6098 -0.6060 -0.0362 N.2 1 UNK1 -0.0711 20 N2 4.8984 -2.5278 -0.0606 N.ar 1 UNK1 -0.0952 21 C14 6.1043 -1.9202 -0.0640 C.ar 1 UNK1 0.1627 22 N3 7.0242 -2.8491 -0.0807 N.ar 1 UNK1 -0.3220 23 C15 6.4518 -4.0536 -0.0885 C.ar 1 UNK1 0.1314 24 N4 5.1534 -3.9089 -0.0706 N.ar 1 UNK1 -0.0933 25 H -0.9203 1.8616 0.0208 H 1 UNK1 0.0618 26 H1 1.1318 3.1208 0.0080 H 1 UNK1 0.0619 27 H2 3.2518 2.0094 -0.0183 H 1 UNK1 0.0653 28 H3 -0.8822 -0.5361 0.0076 H 1 UNK1 0.0627 29 H4 2.6795 -4.2597 -2.1443 H 1 UNK1 0.0651 30 H5 2.9083 -6.6616 -2.1563 H 1 UNK1 0.0633 31 H6 2.9250 -6.6903 2.0276 H 1 UNK1 0.0648 32 H7 6.2706 -0.9017 -0.0550 H 1 UNK1 0.1216 33 H8 7.9947 -2.6840 -0.0866 H 1 UNK1 0.1690 34 H9 6.9538 -4.9551 -0.1059 H 1 UNK1 0.1059 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 19 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 1 12 9 18 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 17 1 19 14 15 ar 20 15 16 1 21 18 19 2 22 18 20 1 23 20 24 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 21 32 1 36 22 33 1 37 23 34 1 @MOLECULE FDBD03074 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.0185 -2.5679 -0.8955 C.3 1 UNK1 0.0000 2 Si 1.4843 -1.8645 -1.6843 Si 1 UNK1 0.0000 3 C1 1.9694 -0.6749 -3.0336 C.3 1 UNK1 0.0000 4 C2 0.4698 -3.2477 -2.4112 C.3 1 UNK1 0.0000 5 C3 0.4796 -0.9675 -0.3972 C.3 1 UNK1 0.0000 6 C4 1.2661 0.2421 0.1119 C.3 1 UNK1 0.0000 7 C5 0.4164 1.0138 1.1235 C.3 1 UNK1 0.0000 8 N -0.8764 1.3483 0.5211 N.ar 1 UNK1 1.0000 9 C6 -2.0935 1.0857 1.0278 C.ar 1 UNK1 0.0000 10 N1 -2.9891 1.5437 0.1913 N.ar 1 UNK1 0.0000 11 C7 -2.3848 2.1027 -0.8564 C.ar 1 UNK1 0.0000 12 N2 -1.0904 2.0124 -0.6978 N.ar 1 UNK1 0.0000 13 C8 2.5350 -0.2271 0.7759 C.ar 1 UNK1 0.0000 14 C9 2.4836 -1.2077 1.7490 C.ar 1 UNK1 0.0000 15 C10 3.6466 -1.6390 2.3582 C.ar 1 UNK1 0.0000 16 C11 4.8637 -1.0886 1.9937 C.ar 1 UNK1 0.0000 17 C12 4.9140 -0.1065 1.0189 C.ar 1 UNK1 0.0000 18 C13 3.7502 0.3195 0.4074 C.ar 1 UNK1 0.0000 19 F 6.0013 -1.5092 2.5889 F 1 UNK1 0.0000 20 O 1.5910 1.0958 -0.9869 O.3 1 UNK1 0.0000 21 H 3.5955 -3.0831 -1.6348 H 1 UNK1 0.0000 22 H1 2.7399 -3.2511 -0.1206 H 1 UNK1 0.0000 23 H2 3.6012 -1.7735 -0.4781 H 1 UNK1 0.0000 24 H3 2.5464 -1.1901 -3.7728 H 1 UNK1 0.0000 25 H4 2.5521 0.1195 -2.6162 H 1 UNK1 0.0000 26 H5 1.0883 -0.2709 -3.4867 H 1 UNK1 0.0000 27 H6 1.0469 -3.7629 -3.1504 H 1 UNK1 0.0000 28 H7 -0.4113 -2.8437 -2.8643 H 1 UNK1 0.0000 29 H8 0.1912 -3.9309 -1.6363 H 1 UNK1 0.0000 30 H9 0.2737 -1.6283 0.4188 H 1 UNK1 0.0000 31 H10 -0.4416 -0.6375 -0.8300 H 1 UNK1 0.0000 32 H11 0.9235 1.9138 1.4023 H 1 UNK1 0.0000 33 H12 0.2593 0.4092 1.9922 H 1 UNK1 0.0000 34 H13 -2.2876 0.6064 1.9209 H 1 UNK1 0.0000 35 H14 -3.9637 1.4842 0.3171 H 1 UNK1 0.0000 36 H15 -2.8614 2.5366 -1.6624 H 1 UNK1 0.0000 37 H16 1.5764 -1.6178 2.0206 H 1 UNK1 0.0000 38 H17 3.6080 -2.3711 3.0846 H 1 UNK1 0.0000 39 H18 5.8202 0.3072 0.7491 H 1 UNK1 0.0000 40 H19 3.7883 1.0459 -0.3246 H 1 UNK1 0.0000 41 H20 0.7742 1.3978 -1.4142 H 1 UNK1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 13 1 8 6 20 1 9 7 8 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 7 32 1 34 7 33 1 35 9 34 1 36 10 35 1 37 11 36 1 38 14 37 1 39 15 38 1 40 17 39 1 41 18 40 1 42 20 41 1 @MOLECULE FDBD03075 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.8516 0.6427 -2.1621 C.3 1 UNK1 -0.0572 2 C1 1.0311 -0.2186 -1.1999 C.3 1 UNK1 -0.0028 3 C2 1.9537 -0.8121 -0.1334 C.3 1 UNK1 -0.0572 4 C3 -0.0372 0.6452 -0.5267 C.3 1 UNK1 -0.0572 5 C4 0.3563 -1.3504 -1.9775 C.3 1 UNK1 0.1322 6 C5 1.2881 -1.8293 -3.0926 C.3 1 UNK1 -0.0134 7 C6 1.2456 -0.8351 -4.2548 C.3 1 UNK1 -0.0248 8 C7 2.3042 -1.1971 -5.2644 C.ar 1 UNK1 -0.0472 9 C8 3.5758 -0.6661 -5.1529 C.ar 1 UNK1 -0.0572 10 C9 4.5471 -0.9978 -6.0785 C.ar 1 UNK1 -0.0431 11 C10 4.2467 -1.8612 -7.1169 C.ar 1 UNK1 0.0410 12 C11 2.9740 -2.3923 -7.2281 C.ar 1 UNK1 -0.0431 13 C12 2.0050 -2.0643 -6.2985 C.ar 1 UNK1 -0.0572 14 Cl 5.4660 -2.2778 -8.2803 Cl 1 UNK1 -0.0835 15 C13 0.0566 -2.5129 -1.0290 C.3 1 UNK1 0.2065 16 N -1.1676 -2.2263 -0.2770 N.ar 1 UNK1 -0.0686 17 C14 -2.4255 -2.5334 -0.6381 C.ar 1 UNK1 0.2726 18 N1 -3.2323 -2.1102 0.3009 N.ar 1 UNK1 -0.2928 19 C15 -2.5294 -1.5305 1.2732 C.ar 1 UNK1 0.1651 20 N2 -1.2596 -1.5817 0.9674 N.ar 1 UNK1 0.0138 21 O -0.8642 -0.8745 -2.5483 O.3 1 UNK1 -0.3817 22 H 2.3235 1.4342 -1.6183 H 1 UNK1 0.0236 23 H1 1.2064 1.0577 -2.9080 H 1 UNK1 0.0236 24 H2 2.5987 0.0385 -2.6329 H 1 UNK1 0.0236 25 H3 2.4256 -0.0206 0.4104 H 1 UNK1 0.0236 26 H4 2.7008 -1.4163 -0.6043 H 1 UNK1 0.0236 27 H5 1.3799 -1.4145 0.5395 H 1 UNK1 0.0236 28 H6 0.4347 1.4367 0.0171 H 1 UNK1 0.0236 29 H7 -0.6110 0.0428 0.1462 H 1 UNK1 0.0236 30 H8 -0.6825 1.0602 -1.2726 H 1 UNK1 0.0236 31 H9 0.9696 -2.7918 -3.4348 H 1 UNK1 0.0298 32 H10 2.2879 -1.8970 -2.7175 H 1 UNK1 0.0298 33 H11 1.4274 0.1527 -3.8860 H 1 UNK1 0.0314 34 H12 0.2825 -0.8706 -4.7195 H 1 UNK1 0.0314 35 H13 3.7998 -0.0219 -4.3784 H 1 UNK1 0.0621 36 H14 5.4963 -0.6015 -5.9951 H 1 UNK1 0.0632 37 H15 2.7482 -3.0332 -8.0049 H 1 UNK1 0.0632 38 H16 1.0580 -2.4669 -6.3765 H 1 UNK1 0.0621 39 H17 0.8726 -2.6372 -0.3481 H 1 UNK1 0.1085 40 H18 -0.0749 -3.4109 -1.5958 H 1 UNK1 0.1085 41 H19 -2.7059 -3.0184 -1.5048 H 1 UNK1 0.1623 42 H20 -4.2121 -2.2058 0.2906 H 1 UNK1 0.1720 43 H21 -2.9236 -1.1094 2.1289 H 1 UNK1 0.1090 44 H22 -0.6741 -0.1375 -3.1496 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 15 1 7 5 21 1 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 16 1 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 22 1 24 1 23 1 25 1 24 1 26 3 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 4 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 7 34 1 36 9 35 1 37 10 36 1 38 12 37 1 39 13 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 21 44 1 @MOLECULE FDBD03076 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1690 1.0976 -0.3061 C.ar 1 UNK1 -0.0430 2 C1 1.2922 1.8932 -0.1783 C.ar 1 UNK1 -0.0553 3 C2 2.5478 1.3168 -0.1450 C.ar 1 UNK1 -0.0176 4 C3 3.7718 2.1849 -0.0057 C.3 1 UNK1 0.0708 5 C4 3.8432 3.1587 -1.1836 C.3 1 UNK1 0.1866 6 N 4.0335 2.4079 -2.4271 N.ar 1 UNK1 -0.0708 7 C5 3.2604 2.4594 -3.5257 C.ar 1 UNK1 0.2725 8 N1 3.7647 1.6436 -4.4156 N.ar 1 UNK1 -0.2928 9 C6 4.8548 1.0562 -3.9237 C.ar 1 UNK1 0.1651 10 N2 5.0632 1.4959 -2.7105 N.ar 1 UNK1 0.0138 11 C7 3.6919 2.9728 1.3034 C.3 1 UNK1 0.0666 12 O 4.9023 3.7088 1.4910 O.3 1 UNK1 -0.3147 13 C8 4.9314 4.4836 2.6914 C.3 1 UNK1 0.4174 14 C9 6.2662 5.2251 2.7876 C.3 1 UNK1 0.3279 15 F 6.2946 5.9836 3.9628 F 1 UNK1 -0.1998 16 F1 7.3142 4.2986 2.8051 F 1 UNK1 -0.1998 17 F2 3.8833 5.4101 2.6739 F 1 UNK1 -0.1690 18 F3 4.7874 3.6374 3.7961 F 1 UNK1 -0.1690 19 C10 2.6813 -0.0573 -0.2391 C.ar 1 UNK1 0.0461 20 C11 1.5579 -0.8539 -0.3666 C.ar 1 UNK1 -0.0248 21 C12 0.3012 -0.2763 -0.4002 C.ar 1 UNK1 0.0424 22 Cl -1.1095 -1.2752 -0.5607 Cl 1 UNK1 -0.0835 23 Cl1 4.2587 -0.7812 -0.1979 Cl 1 UNK1 -0.0832 24 H -0.7683 1.5286 -0.3313 H 1 UNK1 0.0632 25 H1 1.1931 2.9180 -0.1077 H 1 UNK1 0.0621 26 H2 4.6468 1.5692 0.0015 H 1 UNK1 0.0435 27 H3 4.6649 3.8294 -1.0426 H 1 UNK1 0.1062 28 H4 2.9324 3.7174 -1.2402 H 1 UNK1 0.1062 29 H5 2.4164 3.0409 -3.6461 H 1 UNK1 0.1623 30 H6 3.3942 1.4872 -5.3142 H 1 UNK1 0.1720 31 H7 5.4398 0.3660 -4.4201 H 1 UNK1 0.1090 32 H8 3.5565 2.2948 2.1200 H 1 UNK1 0.0570 33 H9 2.8651 3.6507 1.2618 H 1 UNK1 0.0570 34 H10 6.3764 5.8722 1.9426 H 1 UNK1 0.1110 35 H11 1.6570 -1.8787 -0.4366 H 1 UNK1 0.0647 @BOND 1 1 21 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 19 ar 6 4 5 1 7 4 11 1 8 5 6 1 9 6 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 13 17 1 18 13 18 1 19 14 15 1 20 14 16 1 21 19 20 ar 22 19 23 1 23 20 21 ar 24 21 22 1 25 1 24 1 26 2 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 11 32 1 34 11 33 1 35 14 34 1 36 20 35 1 @MOLECULE FDBD03077 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5081 0.9891 -2.9226 C.3 1 UNK1 -0.0530 2 C1 1.0640 -0.4400 -2.6042 C.3 1 UNK1 0.0313 3 C2 -0.2897 -0.7122 -3.2632 C.3 1 UNK1 -0.0530 4 C3 2.1010 -1.4281 -3.1422 C.3 1 UNK1 -0.0530 5 C4 0.9387 -0.6064 -1.1117 C.2 1 UNK1 0.2504 6 O 1.2925 0.2814 -0.3734 O.2 1 UNK1 -0.2855 7 C5 0.3718 -1.8805 -0.5405 C.3 1 UNK1 0.3912 8 N -1.0899 -1.7898 -0.5005 N.ar 1 UNK1 -0.0245 9 C6 -1.9650 -2.6177 -1.0969 C.ar 1 UNK1 0.2769 10 N1 -3.1733 -2.1986 -0.8209 N.ar 1 UNK1 -0.2927 11 C7 -3.1101 -1.1106 -0.0543 C.ar 1 UNK1 0.1652 12 N2 -1.8552 -0.8242 0.1735 N.ar 1 UNK1 0.0174 13 O1 0.7583 -2.9841 -1.3619 O.3 1 UNK1 -0.4253 14 C8 0.7954 -4.2085 -0.7729 C.ar 1 UNK1 0.1284 15 C9 1.2739 -5.3037 -1.4771 C.ar 1 UNK1 -0.0183 16 C10 1.3107 -6.5474 -0.8767 C.ar 1 UNK1 -0.0399 17 C11 0.8703 -6.7011 0.4259 C.ar 1 UNK1 0.0412 18 C12 0.3923 -5.6099 1.1298 C.ar 1 UNK1 -0.0399 19 C13 0.3601 -4.3634 0.5351 C.ar 1 UNK1 -0.0183 20 Cl 0.9171 -8.2650 1.1780 Cl 1 UNK1 -0.0835 21 H 1.5971 1.1072 -3.9823 H 1 UNK1 0.0239 22 H1 2.4549 1.1794 -2.4618 H 1 UNK1 0.0239 23 H2 0.7830 1.6801 -2.5463 H 1 UNK1 0.0239 24 H3 -0.2007 -0.5940 -4.3229 H 1 UNK1 0.0239 25 H4 -1.0149 -0.0213 -2.8870 H 1 UNK1 0.0239 26 H5 -0.6002 -1.7117 -3.0406 H 1 UNK1 0.0239 27 H6 2.1900 -1.3100 -4.2019 H 1 UNK1 0.0239 28 H7 1.7905 -2.4275 -2.9196 H 1 UNK1 0.0239 29 H8 3.0477 -1.2378 -2.6813 H 1 UNK1 0.0239 30 H9 0.7474 -2.0250 0.4509 H 1 UNK1 0.1688 31 H10 -1.7255 -3.4404 -1.6721 H 1 UNK1 0.1625 32 H11 -4.0048 -2.6235 -1.1329 H 1 UNK1 0.1720 33 H12 -3.9205 -0.5801 0.3018 H 1 UNK1 0.1090 34 H13 1.6022 -5.1895 -2.4488 H 1 UNK1 0.0654 35 H14 1.6669 -7.3623 -1.4001 H 1 UNK1 0.0633 36 H15 0.0596 -5.7273 2.0996 H 1 UNK1 0.0633 37 H16 0.0124 -3.5480 1.0636 H 1 UNK1 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 13 1 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 19 37 1 @MOLECULE FDBD03078 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2810 1.4475 -0.0980 C.3 1 UNK1 -0.0574 2 C1 0.0026 -0.0547 -0.0362 C.3 1 UNK1 -0.0015 3 C2 0.9795 -0.3428 1.1056 C.3 1 UNK1 -0.0574 4 C3 -1.3047 -0.8110 0.2082 C.3 1 UNK1 -0.0574 5 C4 0.6168 -0.5127 -1.3606 C.3 1 UNK1 0.1635 6 C5 1.9947 0.1297 -1.5329 C.3 1 UNK1 0.3578 7 N 2.6379 -0.4091 -2.7338 N.ar 1 UNK1 -0.0296 8 C6 3.1298 0.2940 -3.7687 C.ar 1 UNK1 0.2765 9 N1 3.6205 -0.5521 -4.6376 N.ar 1 UNK1 -0.2927 10 C7 3.4611 -1.7985 -4.1945 C.ar 1 UNK1 0.1652 11 N2 2.8687 -1.7624 -3.0299 N.ar 1 UNK1 0.0170 12 O 1.8472 1.5449 -1.6657 O.3 1 UNK1 -0.4289 13 C8 2.9198 2.3109 -1.3337 C.ar 1 UNK1 0.1280 14 C9 4.1169 1.7104 -0.9723 C.ar 1 UNK1 -0.0183 15 C10 5.2059 2.4906 -0.6351 C.ar 1 UNK1 -0.0399 16 C11 5.1030 3.8703 -0.6571 C.ar 1 UNK1 0.0412 17 C12 3.9096 4.4711 -1.0168 C.ar 1 UNK1 -0.0399 18 C13 2.8204 3.6943 -1.3611 C.ar 1 UNK1 -0.0183 19 Cl 6.4726 4.8486 -0.2323 Cl 1 UNK1 -0.0835 20 O1 0.7516 -1.9353 -1.3565 O.3 1 UNK1 -0.3809 21 H -0.7105 1.7678 0.8282 H 1 UNK1 0.0236 22 H1 -0.9641 1.6489 -0.8965 H 1 UNK1 0.0236 23 H2 0.6333 1.9764 -0.2689 H 1 UNK1 0.0236 24 H3 0.5500 -0.0225 2.0318 H 1 UNK1 0.0236 25 H4 1.8938 0.1860 0.9347 H 1 UNK1 0.0236 26 H5 1.1778 -1.3934 1.1488 H 1 UNK1 0.0236 27 H6 -1.7342 -0.4907 1.1344 H 1 UNK1 0.0236 28 H7 -1.1063 -1.8615 0.2515 H 1 UNK1 0.0236 29 H8 -1.9879 -0.6097 -0.5903 H 1 UNK1 0.0236 30 H9 -0.0183 -0.2170 -2.1694 H 1 UNK1 0.0707 31 H10 2.5989 -0.0871 -0.6769 H 1 UNK1 0.1624 32 H11 3.1217 1.3218 -3.8615 H 1 UNK1 0.1625 33 H12 4.0442 -0.3048 -5.4912 H 1 UNK1 0.1720 34 H13 3.7573 -2.6537 -4.6904 H 1 UNK1 0.1090 35 H14 4.1939 0.6814 -0.9554 H 1 UNK1 0.0654 36 H15 6.0968 2.0442 -0.3666 H 1 UNK1 0.0633 37 H16 3.8332 5.5002 -1.0279 H 1 UNK1 0.0633 38 H17 1.9333 4.1428 -1.6385 H 1 UNK1 0.0654 39 H18 1.3273 -2.2034 -0.6233 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 20 1 7 6 7 1 8 6 12 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 20 39 1 @MOLECULE FDBD03079 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0541 1.3446 -0.3939 C.3 1 UNK1 -0.0567 2 C1 -0.0373 -0.1362 -0.0201 C.3 1 UNK1 0.0042 3 C2 -1.4972 -0.5514 0.1725 C.3 1 UNK1 -0.0567 4 C3 0.6436 -1.0137 -1.1011 C.3 1 UNK1 -0.0409 5 C4 2.1402 -0.9120 -0.7153 C.3 1 UNK1 -0.0279 6 C5 2.1408 -0.9153 0.8031 C.2 1 UNK1 -0.0312 7 C6 3.1455 -1.2795 1.5876 C.2 1 UNK1 -0.0524 8 C7 4.4674 -1.5852 1.0014 C.ar 1 UNK1 -0.0249 9 C8 4.8899 -0.9279 -0.1547 C.ar 1 UNK1 -0.0532 10 C9 6.1248 -1.2173 -0.6972 C.ar 1 UNK1 -0.0428 11 C10 6.9442 -2.1585 -0.0972 C.ar 1 UNK1 0.0410 12 C11 6.5301 -2.8143 1.0498 C.ar 1 UNK1 -0.0428 13 C12 5.3002 -2.5282 1.6052 C.ar 1 UNK1 -0.0532 14 Cl 8.4966 -2.5180 -0.7860 Cl 1 UNK1 -0.0835 15 C13 0.7812 -0.4248 1.2554 C.3 1 UNK1 0.1533 16 C14 0.9345 0.8554 2.0791 C.3 1 UNK1 0.2103 17 N 1.8330 0.6045 3.2088 N.ar 1 UNK1 -0.0682 18 C15 2.9454 1.2916 3.5214 C.ar 1 UNK1 0.2726 19 N1 3.4632 0.7576 4.5977 N.ar 1 UNK1 -0.2928 20 C16 2.7130 -0.2676 4.9995 C.ar 1 UNK1 0.1651 21 N2 1.7000 -0.3976 4.1837 N.ar 1 UNK1 0.0139 22 O 0.1328 -1.4324 2.0342 O.3 1 UNK1 -0.3773 23 H -0.4206 1.9335 0.3630 H 1 UNK1 0.0236 24 H1 -0.4356 1.5067 -1.3314 H 1 UNK1 0.0236 25 H2 1.0824 1.6292 -0.4747 H 1 UNK1 0.0236 26 H3 -1.9477 0.0658 0.9216 H 1 UNK1 0.0236 27 H4 -1.5391 -1.5750 0.4812 H 1 UNK1 0.0236 28 H5 -2.0258 -0.4353 -0.7505 H 1 UNK1 0.0236 29 H6 0.4692 -0.6244 -2.0824 H 1 UNK1 0.0274 30 H7 0.2764 -2.0183 -1.1308 H 1 UNK1 0.0274 31 H8 2.5674 -0.0062 -1.0920 H 1 UNK1 0.0311 32 H9 2.7218 -1.7114 -1.1248 H 1 UNK1 0.0311 33 H10 3.0046 -1.3496 2.6075 H 1 UNK1 0.0624 34 H11 4.2797 -0.2266 -0.6030 H 1 UNK1 0.0624 35 H12 6.4385 -0.7314 -1.5519 H 1 UNK1 0.0632 36 H13 7.1427 -3.5185 1.4901 H 1 UNK1 0.0632 37 H14 4.9966 -3.0106 2.4655 H 1 UNK1 0.0624 38 H15 -0.0233 1.1603 2.4460 H 1 UNK1 0.1089 39 H16 1.3433 1.6290 1.4632 H 1 UNK1 0.1089 40 H17 3.3247 2.0993 3.0029 H 1 UNK1 0.1623 41 H18 4.2844 1.0670 5.0440 H 1 UNK1 0.1720 42 H19 2.9012 -0.8625 5.8215 H 1 UNK1 0.1090 43 H20 0.0396 -2.2400 1.5051 H 1 UNK1 0.2109 @BOND 1 1 2 1 2 2 15 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 15 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 16 1 18 15 22 1 19 16 17 1 20 17 21 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 1 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 9 34 1 37 10 35 1 38 12 36 1 39 13 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 22 43 1 @MOLECULE FDBD03080 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3603 0.9244 0.0110 C.3 1 UNK1 -0.0572 2 C1 0.3711 -0.2223 0.2287 C.3 1 UNK1 -0.0018 3 C2 0.9940 -1.2632 1.1611 C.3 1 UNK1 -0.0572 4 C3 -0.9120 0.3236 0.8584 C.3 1 UNK1 -0.0572 5 C4 0.0420 -0.8741 -1.1159 C.3 1 UNK1 0.1467 6 C5 1.3094 -1.0514 -1.9117 C.2 1 UNK1 0.2474 7 C6 1.4690 -0.4009 -3.0664 C.2 1 UNK1 0.0179 8 C7 0.3591 0.3964 -3.6237 C.ar 1 UNK1 -0.0189 9 C8 -0.0499 0.2016 -4.9447 C.ar 1 UNK1 -0.0530 10 C9 -1.0878 0.9499 -5.4596 C.ar 1 UNK1 -0.0428 11 C10 -1.7239 1.8927 -4.6697 C.ar 1 UNK1 0.0410 12 C11 -1.3231 2.0907 -3.3591 C.ar 1 UNK1 -0.0428 13 C12 -0.2903 1.3447 -2.8306 C.ar 1 UNK1 -0.0530 14 Cl -3.0291 2.8310 -5.3255 Cl 1 UNK1 -0.0835 15 N 2.3130 -1.8931 -1.4431 N.ar 1 UNK1 -0.0345 16 C13 3.6059 -1.9015 -1.8263 C.ar 1 UNK1 0.2789 17 N1 4.2217 -2.8391 -1.1524 N.ar 1 UNK1 -0.2924 18 C14 3.3627 -3.4472 -0.3348 C.ar 1 UNK1 0.1656 19 N2 2.1831 -2.8995 -0.4721 N.ar 1 UNK1 0.0198 20 O -0.5621 -2.1496 -0.8918 O.3 1 UNK1 -0.3805 21 H 1.5905 1.3802 0.9513 H 1 UNK1 0.0236 22 H1 0.9246 1.6523 -0.6411 H 1 UNK1 0.0236 23 H2 2.2576 0.5426 -0.4294 H 1 UNK1 0.0236 24 H3 1.2242 -0.8074 2.1014 H 1 UNK1 0.0236 25 H4 1.8913 -1.6450 0.7207 H 1 UNK1 0.0236 26 H5 0.3022 -2.0651 1.3133 H 1 UNK1 0.0236 27 H6 -0.6819 0.7794 1.7987 H 1 UNK1 0.0236 28 H7 -1.6038 -0.4784 1.0106 H 1 UNK1 0.0236 29 H8 -1.3476 1.0515 0.2063 H 1 UNK1 0.0236 30 H9 -0.6357 -0.2490 -1.6589 H 1 UNK1 0.0711 31 H10 2.3685 -0.4555 -3.5694 H 1 UNK1 0.0687 32 H11 0.4234 -0.5007 -5.5344 H 1 UNK1 0.0624 33 H12 -1.3910 0.8069 -6.4356 H 1 UNK1 0.0632 34 H13 -1.7981 2.7979 -2.7766 H 1 UNK1 0.0632 35 H14 0.0019 1.4871 -1.8511 H 1 UNK1 0.0624 36 H15 4.0345 -1.2779 -2.5280 H 1 UNK1 0.1628 37 H16 5.1769 -3.0620 -1.2368 H 1 UNK1 0.1720 38 H17 3.5915 -4.2250 0.3038 H 1 UNK1 0.1090 39 H18 0.0522 -2.7163 -0.3995 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 20 1 7 6 7 2 8 6 15 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 19 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 9 32 1 34 10 33 1 35 12 34 1 36 13 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 20 39 1 @MOLECULE FDBD03081 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3282 0.9036 0.0521 C.3 1 UNK1 -0.0572 2 C1 0.3543 -0.2587 0.2557 C.3 1 UNK1 -0.0018 3 C2 0.9938 -1.3060 1.1696 C.3 1 UNK1 -0.0572 4 C3 -0.9330 0.2613 0.8987 C.3 1 UNK1 -0.0572 5 C4 0.0280 -0.8937 -1.0975 C.3 1 UNK1 0.1467 6 C5 1.2953 -1.0495 -1.8979 C.2 1 UNK1 0.2474 7 C6 1.4481 -0.3805 -3.0429 C.2 1 UNK1 0.0179 8 C7 0.3322 0.4188 -3.5851 C.ar 1 UNK1 -0.0189 9 C8 -0.0799 0.2411 -4.9075 C.ar 1 UNK1 -0.0530 10 C9 -1.1234 0.9912 -5.4083 C.ar 1 UNK1 -0.0428 11 C10 -1.7621 1.9189 -4.6027 C.ar 1 UNK1 0.0410 12 C11 -1.3583 2.0998 -3.2905 C.ar 1 UNK1 -0.0428 13 C12 -0.3199 1.3519 -2.7761 C.ar 1 UNK1 -0.0530 14 Cl -3.0744 2.8595 -5.2406 Cl 1 UNK1 -0.0835 15 N 2.3061 -1.8905 -1.4435 N.ar 1 UNK1 -0.0345 16 C13 3.5950 -1.8933 -1.8398 C.ar 1 UNK1 0.2789 17 N1 4.2202 -2.8323 -1.1767 N.ar 1 UNK1 -0.2924 18 C14 3.3713 -3.4469 -0.3536 C.ar 1 UNK1 0.1656 19 N2 2.1888 -2.9020 -0.4762 N.ar 1 UNK1 0.0198 20 O -0.5656 -2.1770 -0.8908 O.3 1 UNK1 -0.3805 21 H 1.5564 1.3477 0.9985 H 1 UNK1 0.0236 22 H1 0.8809 1.6360 -0.5870 H 1 UNK1 0.0236 23 H2 2.2285 0.5400 -0.3976 H 1 UNK1 0.0236 24 H3 1.2220 -0.8619 2.1160 H 1 UNK1 0.0236 25 H4 1.8940 -1.6697 0.7200 H 1 UNK1 0.0236 26 H5 0.3126 -2.1188 1.3120 H 1 UNK1 0.0236 27 H6 -0.7048 0.7054 1.8451 H 1 UNK1 0.0236 28 H7 -1.6141 -0.5515 1.0411 H 1 UNK1 0.0236 29 H8 -1.3803 0.9937 0.2596 H 1 UNK1 0.0236 30 H9 -0.6556 -0.2662 -1.6303 H 1 UNK1 0.0711 31 H10 2.3465 -0.4222 -3.5490 H 1 UNK1 0.0687 32 H11 0.3953 -0.4500 -5.5088 H 1 UNK1 0.0624 33 H12 -1.4288 0.8608 -6.3854 H 1 UNK1 0.0632 34 H13 -1.8354 2.7957 -2.6962 H 1 UNK1 0.0632 35 H14 -0.0254 1.4815 -1.7955 H 1 UNK1 0.0624 36 H15 4.0147 -1.2651 -2.5428 H 1 UNK1 0.1628 37 H16 5.1752 -3.0519 -1.2717 H 1 UNK1 0.1720 38 H17 3.6088 -4.2272 0.2787 H 1 UNK1 0.1090 39 H18 0.0541 -2.7459 -0.4078 H 1 UNK1 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 20 1 7 6 7 2 8 6 15 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar 17 15 19 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 9 32 1 34 10 33 1 35 12 34 1 36 13 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 20 39 1 @MOLECULE FDBD03082 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0013 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3253 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0013 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.1056 5 S -0.0257 0.1923 -2.6467 S.2 1 UNK1 -0.0282 6 S1 0.0233 -2.3834 -1.1782 S.3 1 UNK1 -0.1201 7 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0428 8 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0428 9 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0428 10 H3 0.0224 -0.0524 2.0836 H 1 UNK1 0.0428 11 H4 0.9065 -1.3468 1.3116 H 1 UNK1 0.0428 12 H5 -0.8406 -1.3706 1.3282 H 1 UNK1 0.0428 13 H6 0.0417 -2.8436 0.1015 H 1 UNK1 0.1088 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 6 13 1 @MOLECULE FDBD03083 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0578 1.5396 -0.4144 C.3 1 UNK1 -0.0306 2 C1 -0.0828 0.0256 -0.6336 C.3 1 UNK1 0.0900 3 O -1.3364 -0.4991 -0.1915 O.3 1 UNK1 -0.4609 4 C2 -1.5217 -1.8295 -0.3162 C.2 1 UNK1 0.3514 5 O1 -0.6418 -2.5247 -0.7877 O.2 1 UNK1 -0.2441 6 C3 -2.7812 -2.4364 0.1158 C.2 1 UNK1 0.1565 7 C4 -3.0083 -3.7955 -0.0948 C.2 1 UNK1 0.0564 8 C5 -4.3339 -4.3741 0.1900 C.ar 1 UNK1 -0.0029 9 C6 -5.4904 -3.7468 -0.2823 C.ar 1 UNK1 -0.0528 10 C7 -6.7269 -4.2943 -0.0122 C.ar 1 UNK1 -0.0611 11 C8 -6.8246 -5.4616 0.7248 C.ar 1 UNK1 -0.0617 12 C9 -5.6841 -6.0882 1.1962 C.ar 1 UNK1 -0.0611 13 C10 -4.4404 -5.5560 0.9288 C.ar 1 UNK1 -0.0528 14 N -2.0016 -4.5919 -0.5656 N.pl3 1 UNK1 -0.3563 15 C11 -3.7805 -1.6341 0.7549 C.1 1 UNK1 0.1082 16 N1 -4.5732 -0.9977 1.2619 N.1 1 UNK1 -0.1906 17 H 0.8808 1.9325 -0.7454 H 1 UNK1 0.0262 18 H1 -0.1859 1.7514 0.6266 H 1 UNK1 0.0262 19 H2 -0.8508 1.9937 -0.9710 H 1 UNK1 0.0262 20 H3 0.7102 -0.4285 -0.0769 H 1 UNK1 0.0695 21 H4 0.0453 -0.1862 -1.6746 H 1 UNK1 0.0695 22 H5 -5.4190 -2.8761 -0.8317 H 1 UNK1 0.0624 23 H6 -7.5815 -3.8324 -0.3605 H 1 UNK1 0.0618 24 H7 -7.7526 -5.8669 0.9239 H 1 UNK1 0.0618 25 H8 -5.7647 -6.9558 1.7492 H 1 UNK1 0.0618 26 H9 -3.5904 -6.0291 1.2733 H 1 UNK1 0.0624 27 H10 -1.1163 -4.2055 -0.7558 H 1 UNK1 0.1424 28 H11 -2.1620 -5.5518 -0.7144 H 1 UNK1 0.1424 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 2 7 6 15 1 8 7 8 1 9 7 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 15 16 3 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD03084 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5879 3.0250 0.8504 C.3 1 UNK1 -0.0116 2 C1 -1.0589 1.6920 0.3175 C.3 1 UNK1 0.2143 3 C2 -2.1788 0.6913 0.1932 C.ar 1 UNK1 0.0048 4 C3 -2.8823 0.5867 -0.9926 C.ar 1 UNK1 -0.0509 5 C4 -3.9090 -0.3301 -1.1094 C.ar 1 UNK1 -0.0189 6 C5 -4.2341 -1.1464 -0.0354 C.ar 1 UNK1 0.1285 7 C6 -3.5266 -1.0393 1.1534 C.ar 1 UNK1 -0.0189 8 C7 -2.4973 -0.1246 1.2631 C.ar 1 UNK1 -0.0509 9 O -5.2439 -2.0487 -0.1476 O.3 1 UNK1 -0.4560 10 C8 -5.8375 -2.1943 -1.3613 C.ar 1 UNK1 0.1284 11 C9 -5.3309 -3.1044 -2.2780 C.ar 1 UNK1 -0.0193 12 C10 -5.9361 -3.2505 -3.5111 C.ar 1 UNK1 -0.0583 13 C11 -7.0455 -2.4903 -3.8324 C.ar 1 UNK1 -0.0615 14 C12 -7.5521 -1.5823 -2.9209 C.ar 1 UNK1 -0.0583 15 C13 -6.9546 -1.4371 -1.6839 C.ar 1 UNK1 -0.0193 16 C14 -0.3660 1.8889 -1.0160 C.2 1 UNK1 0.2893 17 O1 -0.8577 2.3050 -2.0430 O.2 1 UNK1 -0.2687 18 N 0.9114 1.5045 -0.8211 N.am 1 UNK1 -0.1185 19 C15 1.1105 1.0983 0.4385 C.2 1 UNK1 0.4277 20 O2 2.1791 0.7039 0.8601 O.2 1 UNK1 -0.2241 21 O3 -0.0038 1.1757 1.1840 O.3 1 UNK1 -0.4283 22 N1 1.9030 1.5266 -1.8105 N.pl3 1 UNK1 -0.2525 23 C16 2.8869 2.5178 -1.7911 C.ar 1 UNK1 0.0452 24 C17 2.8870 3.4790 -0.7882 C.ar 1 UNK1 -0.0394 25 C18 3.8616 4.4573 -0.7717 C.ar 1 UNK1 -0.0600 26 C19 4.8364 4.4811 -1.7523 C.ar 1 UNK1 -0.0616 27 C20 4.8392 3.5257 -2.7521 C.ar 1 UNK1 -0.0600 28 C21 3.8709 2.5412 -2.7713 C.ar 1 UNK1 -0.0394 29 H -2.0729 2.8659 1.7908 H 1 UNK1 0.0276 30 H1 -2.2879 3.4354 0.1529 H 1 UNK1 0.0276 31 H2 -0.7728 3.7060 0.9802 H 1 UNK1 0.0276 32 H3 -2.6401 1.1941 -1.7910 H 1 UNK1 0.0623 33 H4 -4.4338 -0.4078 -1.9946 H 1 UNK1 0.0654 34 H5 -3.7691 -1.6425 1.9549 H 1 UNK1 0.0654 35 H6 -1.9655 -0.0501 2.1444 H 1 UNK1 0.0623 36 H7 -4.5027 -3.6717 -2.0388 H 1 UNK1 0.0654 37 H8 -5.5599 -3.9276 -4.1931 H 1 UNK1 0.0619 38 H9 -7.4962 -2.6008 -4.7542 H 1 UNK1 0.0618 39 H10 -8.3773 -1.0126 -3.1649 H 1 UNK1 0.0619 40 H11 -7.3387 -0.7661 -1.0004 H 1 UNK1 0.0654 41 H12 1.9063 0.8435 -2.5194 H 1 UNK1 0.1708 42 H13 2.1596 3.4620 -0.0563 H 1 UNK1 0.0636 43 H14 3.8624 5.1714 -0.0267 H 1 UNK1 0.0618 44 H15 5.5634 5.2134 -1.7379 H 1 UNK1 0.0618 45 H16 5.5657 3.5484 -3.4847 H 1 UNK1 0.0618 46 H17 3.8783 1.8237 -3.5130 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 21 1 3 2 3 1 4 2 16 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 9 1 11 7 8 ar 12 9 10 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 2 20 16 18 am 21 18 19 am 22 18 22 1 23 19 20 2 24 19 21 1 25 22 23 1 26 23 28 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 1 29 1 33 1 30 1 34 1 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 22 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @MOLECULE FDBD03085 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3805 0.0096 C.ar 1 UNK1 -0.0247 2 C1 1.1694 2.0881 0.0021 C.ar 1 UNK1 -0.0371 3 C2 2.3808 1.4105 -0.0131 C.ar 1 UNK1 0.0447 4 C3 2.3977 0.0225 -0.0206 C.ar 1 UNK1 -0.0371 5 C4 1.2095 -0.6818 -0.0131 C.ar 1 UNK1 -0.0247 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.1235 7 F -1.1591 -0.6946 0.0098 F 1 UNK1 -0.2055 8 N 3.5864 2.1274 -0.0212 N.am 1 UNK1 -0.2009 9 C6 3.6903 3.4684 -0.0097 C.2 1 UNK1 0.2704 10 O 2.7633 4.2522 0.0097 O.2 1 UNK1 -0.2682 11 C7 5.1255 3.8264 -0.0241 C.2 1 UNK1 0.1267 12 C8 5.8139 2.6685 -0.0437 C.2 1 UNK1 0.1267 13 C9 4.8142 1.5783 -0.0359 C.2 1 UNK1 0.2704 14 O1 5.0601 0.3895 -0.0480 O.2 1 UNK1 -0.2682 15 Cl 7.5406 2.4903 -0.0669 Cl 1 UNK1 -0.0764 16 Cl1 5.7935 5.4287 -0.0176 Cl 1 UNK1 -0.0764 17 H -0.9175 1.8840 0.0209 H 1 UNK1 0.0647 18 H1 1.1550 3.1200 0.0078 H 1 UNK1 0.0637 19 H2 3.2974 -0.4829 -0.0318 H 1 UNK1 0.0637 20 H3 1.2216 -1.7137 -0.0188 H 1 UNK1 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 13 am 10 8 9 am 11 9 10 2 12 9 11 1 13 11 12 2 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 2 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 @MOLECULE FDBD03086 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0262 1.5638 -0.0371 C.3 1 UNK1 -0.0306 2 C1 -0.0197 0.0338 -0.0328 C.3 1 UNK1 0.0898 3 O 0.6713 -0.4506 -1.2144 O.3 1 UNK1 -0.4618 4 C2 0.7655 -1.7813 -1.3626 C.2 1 UNK1 0.3607 5 O1 0.2864 -2.5171 -0.5324 O.2 1 UNK1 -0.2457 6 C3 1.4687 -2.3578 -2.5643 C.3 1 UNK1 0.2828 7 C4 2.9720 -2.4700 -2.3030 C.3 1 UNK1 -0.0051 8 C5 0.8855 -3.7094 -2.9251 C.2 1 UNK1 0.2838 9 O2 0.8683 -4.7075 -2.2371 O.2 1 UNK1 -0.2697 10 N 0.3898 -3.5696 -4.1709 N.am 1 UNK1 -0.1718 11 C6 -0.2451 -4.5928 -4.8890 C.ar 1 UNK1 0.0500 12 C7 -0.8288 -4.3203 -6.1186 C.ar 1 UNK1 -0.0213 13 C8 -1.4538 -5.3310 -6.8250 C.ar 1 UNK1 0.0441 14 C9 -1.4979 -6.6135 -6.3073 C.ar 1 UNK1 -0.0249 15 C10 -0.9172 -6.8875 -5.0815 C.ar 1 UNK1 0.0441 16 C11 -0.2860 -5.8813 -4.3741 C.ar 1 UNK1 -0.0213 17 Cl -0.9750 -8.4975 -4.4349 Cl 1 UNK1 -0.0834 18 Cl1 -2.1844 -4.9908 -8.3626 Cl 1 UNK1 -0.0834 19 C12 0.5810 -2.3286 -4.6342 C.2 1 UNK1 0.4154 20 O3 0.2231 -1.9553 -5.7332 O.2 1 UNK1 -0.2254 21 O4 1.2134 -1.5425 -3.7478 O.3 1 UNK1 -0.4222 22 H -0.5354 1.9208 0.8336 H 1 UNK1 0.0262 23 H1 -0.5288 1.9159 -0.9136 H 1 UNK1 0.0262 24 H2 0.9811 1.9248 -0.0343 H 1 UNK1 0.0262 25 H3 -1.0270 -0.3272 -0.0356 H 1 UNK1 0.0694 26 H4 0.4829 -0.3183 0.8437 H 1 UNK1 0.0694 27 H5 3.3630 -1.5065 -2.0505 H 1 UNK1 0.0279 28 H6 3.4607 -2.8339 -3.1826 H 1 UNK1 0.0279 29 H7 3.1436 -3.1480 -1.4932 H 1 UNK1 0.0279 30 H8 -0.7962 -3.3640 -6.5051 H 1 UNK1 0.0651 31 H9 -1.9646 -7.3668 -6.8362 H 1 UNK1 0.0647 32 H10 0.1544 -6.0879 -3.4640 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 21 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 10 am 11 10 11 1 12 10 19 am 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 18 1 18 14 15 ar 19 15 16 ar 20 15 17 1 21 19 20 2 22 19 21 1 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 12 30 1 32 14 31 1 33 16 32 1 @MOLECULE FDBD03087 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0026 1.5351 0.0301 C.3 1 UNK1 -0.0163 2 C1 0.0085 0.0053 0.0023 C.3 1 UNK1 0.1855 3 C2 -1.4221 -0.5355 -0.0386 C.3 1 UNK1 -0.0163 4 C3 0.8071 -0.5026 -1.1815 C.2 1 UNK1 0.2722 5 O 0.5809 -0.3072 -2.3564 O.2 1 UNK1 -0.2704 6 N 1.8217 -1.2171 -0.6547 N.am 1 UNK1 -0.1723 7 C4 2.8072 -1.8674 -1.4107 C.ar 1 UNK1 0.0500 8 C5 3.8796 -2.4789 -0.7759 C.ar 1 UNK1 -0.0213 9 C6 4.8499 -3.1200 -1.5234 C.ar 1 UNK1 0.0441 10 C7 4.7527 -3.1523 -2.9034 C.ar 1 UNK1 -0.0249 11 C8 3.6849 -2.5431 -3.5384 C.ar 1 UNK1 0.0441 12 C9 2.7091 -1.9058 -2.7948 C.ar 1 UNK1 -0.0213 13 Cl 3.5666 -2.5853 -5.2699 Cl 1 UNK1 -0.0834 14 Cl1 6.1916 -3.8844 -0.7303 Cl 1 UNK1 -0.0834 15 C10 1.7677 -1.2257 0.6826 C.2 1 UNK1 0.4148 16 O1 2.5716 -1.8021 1.3873 O.2 1 UNK1 -0.2254 17 O2 0.7247 -0.5258 1.1578 O.3 1 UNK1 -0.4342 18 H -0.5650 1.8743 0.8713 H 1 UNK1 0.0273 19 H1 -0.4387 1.9065 -0.8711 H 1 UNK1 0.0273 20 H2 1.0074 1.8943 0.1096 H 1 UNK1 0.0273 21 H3 -1.9675 -0.1655 0.8043 H 1 UNK1 0.0273 22 H4 -1.4002 -1.6048 -0.0078 H 1 UNK1 0.0273 23 H5 -1.8991 -0.2144 -0.9409 H 1 UNK1 0.0273 24 H6 3.9525 -2.4550 0.2532 H 1 UNK1 0.0651 25 H7 5.4778 -3.6315 -3.4598 H 1 UNK1 0.0647 26 H8 1.9084 -1.4590 -3.2684 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 17 1 3 2 3 1 4 2 4 1 5 4 5 2 6 4 6 am 7 6 7 1 8 6 15 am 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 14 1 14 10 11 ar 15 11 12 ar 16 11 13 1 17 15 16 2 18 15 17 1 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 8 24 1 26 10 25 1 27 12 26 1 @MOLECULE FDBD03088 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0091 1.5954 0.0556 C.3 1 UNK1 -0.0468 2 C1 0.0189 0.0660 0.0211 C.3 1 UNK1 0.0190 3 C2 0.7441 -0.4024 -1.2420 C.3 1 UNK1 -0.0468 4 N 0.7234 -0.4362 1.2034 N.am 1 UNK1 -0.2966 5 C3 0.0584 -0.6033 2.3637 C.2 1 UNK1 0.3104 6 O -1.1257 -0.3374 2.4293 O.2 1 UNK1 -0.2521 7 N1 0.7065 -1.0654 3.4513 N.am 1 UNK1 -0.2002 8 C4 0.1275 -1.3081 4.7839 C.3 1 UNK1 0.1026 9 C5 1.3024 -1.8167 5.5956 C.2 1 UNK1 0.2454 10 O1 1.2980 -2.1483 6.7617 O.2 1 UNK1 -0.2730 11 N2 2.3526 -1.8243 4.7511 N.am 1 UNK1 -0.1923 12 C6 3.6461 -2.2319 5.1065 C.ar 1 UNK1 0.0482 13 C7 4.6376 -2.3199 4.1391 C.ar 1 UNK1 -0.0214 14 C8 5.9124 -2.7220 4.4920 C.ar 1 UNK1 0.0441 15 C9 6.2001 -3.0372 5.8083 C.ar 1 UNK1 -0.0249 16 C10 5.2133 -2.9503 6.7744 C.ar 1 UNK1 0.0441 17 C11 3.9386 -2.5427 6.4274 C.ar 1 UNK1 -0.0214 18 Cl 5.5778 -3.3471 8.4246 Cl 1 UNK1 -0.0834 19 Cl1 7.1530 -2.8323 3.2826 Cl 1 UNK1 -0.0834 20 C12 2.0070 -1.4005 3.5300 C.2 1 UNK1 0.3235 21 O2 2.7828 -1.3196 2.5985 O.2 1 UNK1 -0.2511 22 H 1.0117 1.9775 0.0599 H 1 UNK1 0.0247 23 H1 -0.5333 1.9691 -0.8240 H 1 UNK1 0.0247 24 H2 -0.5258 1.9291 0.9555 H 1 UNK1 0.0247 25 H3 -1.0019 -0.3161 0.0169 H 1 UNK1 0.0493 26 H4 1.7649 -0.0203 -1.2377 H 1 UNK1 0.0247 27 H5 0.7641 -1.4920 -1.2666 H 1 UNK1 0.0247 28 H6 0.2199 -0.0287 -2.1216 H 1 UNK1 0.0247 29 H7 1.6684 -0.6485 1.1510 H 1 UNK1 0.1505 30 H8 -0.2594 -0.3817 5.2084 H 1 UNK1 0.0566 31 H9 -0.6567 -2.0632 4.7296 H 1 UNK1 0.0566 32 H10 4.4134 -2.0746 3.1115 H 1 UNK1 0.0651 33 H11 7.1963 -3.3519 6.0819 H 1 UNK1 0.0647 34 H12 3.1688 -2.4747 7.1818 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 25 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 am 12 4 29 1 13 5 6 2 14 5 7 am 15 7 20 am 16 7 8 1 17 8 9 1 18 8 30 1 19 8 31 1 20 9 10 2 21 9 11 am 22 11 12 1 23 11 20 am 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 32 1 28 14 15 ar 29 14 19 1 30 15 16 ar 31 15 33 1 32 16 17 ar 33 16 18 1 34 17 34 1 35 20 21 2 @MOLECULE FDBD03089 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0103 1.5894 -0.0253 C.3 1 UNK1 -0.0622 2 C1 -0.0142 0.0594 -0.0325 C.3 1 UNK1 -0.0385 3 C2 -1.4581 -0.4468 -0.0342 C.3 1 UNK1 -0.0622 4 C3 0.7051 -0.4465 -1.2845 C.3 1 UNK1 0.0269 5 C4 2.1582 -0.0519 -1.2229 C.2 1 UNK1 0.2237 6 O 2.5771 0.5723 -0.2718 O.2 1 UNK1 -0.2751 7 N 2.9921 -0.3929 -2.2253 N.am 1 UNK1 -0.2163 8 C5 4.4312 -0.0910 -2.3142 C.3 1 UNK1 0.1011 9 C6 4.8439 -0.7087 -3.6355 C.2 1 UNK1 0.2453 10 O1 5.9508 -0.7087 -4.1299 O.2 1 UNK1 -0.2730 11 N1 3.7244 -1.2586 -4.1461 N.am 1 UNK1 -0.1924 12 C7 3.6688 -1.9386 -5.3708 C.ar 1 UNK1 0.0482 13 C8 2.4985 -2.5757 -5.7597 C.ar 1 UNK1 -0.0214 14 C9 2.4461 -3.2457 -6.9678 C.ar 1 UNK1 0.0441 15 C10 3.5593 -3.2818 -7.7890 C.ar 1 UNK1 -0.0249 16 C11 4.7270 -2.6474 -7.4035 C.ar 1 UNK1 0.0441 17 C12 4.7823 -1.9710 -6.1991 C.ar 1 UNK1 -0.0214 18 Cl 6.1217 -2.6954 -8.4361 Cl 1 UNK1 -0.0834 19 Cl1 0.9828 -4.0427 -7.4549 Cl 1 UNK1 -0.0834 20 C13 2.6738 -1.0805 -3.3369 C.2 1 UNK1 0.3223 21 O2 1.5557 -1.4872 -3.5825 O.2 1 UNK1 -0.2512 22 H -0.5133 1.9432 0.8503 H 1 UNK1 0.0232 23 H1 -0.5142 1.9515 -0.8970 H 1 UNK1 0.0232 24 H2 0.9994 1.9435 -0.0242 H 1 UNK1 0.0232 25 H3 0.4897 -0.3028 0.8392 H 1 UNK1 0.0300 26 H4 -1.9620 -0.0846 -0.9059 H 1 UNK1 0.0232 27 H5 -1.9611 -0.0930 0.8414 H 1 UNK1 0.0232 28 H6 -1.4609 -1.5168 -0.0393 H 1 UNK1 0.0232 29 H7 0.2547 -0.0145 -2.1537 H 1 UNK1 0.0361 30 H8 0.6268 -1.5124 -1.3347 H 1 UNK1 0.0361 31 H9 4.9658 -0.5357 -1.5010 H 1 UNK1 0.0566 32 H10 4.6402 0.9571 -2.2619 H 1 UNK1 0.0566 33 H11 1.6682 -2.5492 -5.1475 H 1 UNK1 0.0651 34 H12 3.5185 -3.7827 -8.6904 H 1 UNK1 0.0647 35 H13 5.6507 -1.4906 -5.9160 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 am 7 7 20 am 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 11 20 am 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 19 1 19 15 16 ar 20 16 17 ar 21 16 18 1 22 20 21 2 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 8 31 1 33 8 32 1 34 13 33 1 35 15 34 1 36 17 35 1 @MOLECULE FDBD03090 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0023 1.5351 0.0304 C.3 1 UNK1 -0.0137 2 C1 0.0085 0.0053 0.0023 C.3 1 UNK1 0.2111 3 C2 -1.4215 -0.5354 -0.0574 C.3 1 UNK1 0.0956 4 O -2.1830 0.0113 1.0212 O.3 1 UNK1 -0.3785 5 C3 -3.5409 -0.4323 1.0574 C.3 1 UNK1 0.0366 6 C4 0.8226 -0.5024 -1.1709 C.2 1 UNK1 0.2748 7 O1 0.6118 -0.3068 -2.3486 O.2 1 UNK1 -0.2703 8 N 1.8300 -1.2171 -0.6309 N.am 1 UNK1 -0.1722 9 C5 2.8254 -1.8674 -1.3740 C.ar 1 UNK1 0.0500 10 C6 3.8893 -2.4791 -0.7253 C.ar 1 UNK1 -0.0213 11 C7 4.8693 -3.1201 -1.4602 C.ar 1 UNK1 0.0441 12 C8 4.7902 -3.1522 -2.8413 C.ar 1 UNK1 -0.0249 13 C9 3.7309 -2.5427 -3.4902 C.ar 1 UNK1 0.0441 14 C10 2.7455 -1.9055 -2.7593 C.ar 1 UNK1 -0.0213 15 Cl 3.6354 -2.5846 -5.2230 Cl 1 UNK1 -0.0834 16 Cl1 6.2004 -3.8848 -0.6496 Cl 1 UNK1 -0.0834 17 C11 1.7585 -1.2259 0.7055 C.2 1 UNK1 0.4149 18 O2 2.5531 -1.8025 1.4206 O.2 1 UNK1 -0.2254 19 O3 0.7094 -0.5261 1.1671 O.3 1 UNK1 -0.4316 20 H -0.5764 1.8742 0.8641 H 1 UNK1 0.0274 21 H1 -0.4270 1.9067 -0.8765 H 1 UNK1 0.0274 22 H2 1.0060 1.8942 0.1233 H 1 UNK1 0.0274 23 H3 -1.4031 -1.6022 0.0238 H 1 UNK1 0.0605 24 H4 -1.8698 -0.2561 -0.9880 H 1 UNK1 0.0605 25 H5 -4.0415 0.0189 1.8885 H 1 UNK1 0.0524 26 H6 -3.5657 -1.4970 1.1612 H 1 UNK1 0.0524 27 H7 -4.0323 -0.1510 0.1495 H 1 UNK1 0.0524 28 H8 3.9487 -2.4554 0.3047 H 1 UNK1 0.0651 29 H9 5.5224 -3.6315 -3.3883 H 1 UNK1 0.0647 30 H10 1.9511 -1.4585 -3.2432 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 19 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 2 8 6 8 am 9 8 9 1 10 8 17 am 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 13 15 1 19 17 18 2 20 17 19 1 21 1 20 1 22 1 21 1 23 1 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 5 26 1 28 5 27 1 29 10 28 1 30 12 29 1 31 14 30 1 @MOLECULE FDBD03091 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0845 1.5059 0.0282 C.3 1 UNK1 -0.0502 2 C1 -0.0215 -0.0225 -0.0015 C.3 1 UNK1 0.0597 3 C2 -0.7900 -0.7924 -1.0773 C.3 1 UNK1 -0.0236 4 C3 0.7643 -0.7939 -1.0814 C.3 1 UNK1 0.0597 5 C4 1.5203 -0.0874 -2.2083 C.3 1 UNK1 -0.0502 6 C5 1.4897 -1.8681 -0.3007 C.2 1 UNK1 0.2331 7 O 2.2224 -2.7084 -0.7769 O.2 1 UNK1 -0.2742 8 N 1.1946 -1.7433 0.9991 N.am 1 UNK1 -0.2094 9 C6 1.7164 -2.5971 1.9810 C.ar 1 UNK1 0.0467 10 C7 1.3477 -3.9351 2.0060 C.ar 1 UNK1 -0.0214 11 C8 1.8640 -4.7753 2.9749 C.ar 1 UNK1 0.0441 12 C9 2.7476 -4.2834 3.9194 C.ar 1 UNK1 -0.0249 13 C10 3.1163 -2.9498 3.8968 C.ar 1 UNK1 0.0441 14 C11 2.6071 -2.1071 2.9263 C.ar 1 UNK1 -0.0214 15 Cl 4.2246 -2.3361 5.0836 Cl 1 UNK1 -0.0834 16 Cl1 1.4029 -6.4486 3.0072 Cl 1 UNK1 -0.0834 17 C12 0.3424 -0.7382 1.2811 C.2 1 UNK1 0.2331 18 O1 -0.0578 -0.4465 2.3876 O.2 1 UNK1 -0.2742 19 H 0.5080 1.8716 0.8407 H 1 UNK1 0.0240 20 H1 -1.0995 1.8186 0.1579 H 1 UNK1 0.0240 21 H2 0.2940 1.8964 -0.8933 H 1 UNK1 0.0240 22 H3 -1.3265 -0.2609 -1.8353 H 1 UNK1 0.0286 23 H4 -1.5473 -1.5483 -1.0713 H 1 UNK1 0.0286 24 H5 0.8822 0.6404 -2.6643 H 1 UNK1 0.0240 25 H6 1.8218 -0.8065 -2.9410 H 1 UNK1 0.0240 26 H7 2.3856 0.3980 -1.8077 H 1 UNK1 0.0240 27 H8 0.6887 -4.3024 1.3019 H 1 UNK1 0.0651 28 H9 3.1322 -4.9121 4.6418 H 1 UNK1 0.0647 29 H10 2.8889 -1.1146 2.9046 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 17 1 3 2 4 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 2 9 6 8 am 10 8 9 1 11 8 17 am 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 16 1 17 12 13 ar 18 13 14 ar 19 13 15 1 20 17 18 2 21 1 19 1 22 1 20 1 23 1 21 1 24 3 22 1 25 3 23 1 26 5 24 1 27 5 25 1 28 5 26 1 29 10 27 1 30 12 28 1 31 14 29 1 @MOLECULE FDBD03092 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0426 1.3335 0.0094 C.2 1 UNK1 -0.0984 2 C1 -0.0040 0.0241 0.0106 C.2 1 UNK1 -0.0392 3 C2 -1.2863 -0.7675 0.0157 C.3 1 UNK1 0.2061 4 C3 -1.3555 -1.6838 -1.2076 C.3 1 UNK1 -0.0122 5 C4 -1.4108 -1.5713 1.2946 C.2 1 UNK1 0.2765 6 O -0.6656 -2.4430 1.6879 O.2 1 UNK1 -0.2700 7 N -2.5234 -1.1142 1.9033 N.am 1 UNK1 -0.1720 8 C5 -3.0079 -1.5928 3.1289 C.ar 1 UNK1 0.0500 9 C6 -4.0949 -0.9778 3.7347 C.ar 1 UNK1 -0.0213 10 C7 -4.5711 -1.4517 4.9429 C.ar 1 UNK1 0.0441 11 C8 -3.9650 -2.5384 5.5484 C.ar 1 UNK1 -0.0249 12 C9 -2.8809 -3.1528 4.9467 C.ar 1 UNK1 0.0441 13 C10 -2.4048 -2.6860 3.7357 C.ar 1 UNK1 -0.0213 14 Cl -2.1227 -4.5154 5.7096 Cl 1 UNK1 -0.0834 15 Cl1 -5.9302 -0.6827 5.7013 Cl 1 UNK1 -0.0834 16 C11 -3.1060 -0.1447 1.1879 C.2 1 UNK1 0.4151 17 O1 -4.1231 0.4264 1.5266 O.2 1 UNK1 -0.2254 18 O2 -2.4402 0.1256 0.0534 O.3 1 UNK1 -0.4297 19 H 0.8355 1.8756 0.0059 H 1 UNK1 0.0533 20 H1 -0.9511 1.8229 0.0119 H 1 UNK1 0.0533 21 H2 0.9045 -0.4653 0.0081 H 1 UNK1 0.0610 22 H3 -1.2658 -1.0973 -2.0980 H 1 UNK1 0.0276 23 H4 -2.2925 -2.2005 -1.2137 H 1 UNK1 0.0276 24 H5 -0.5566 -2.3944 -1.1666 H 1 UNK1 0.0276 25 H6 -4.5472 -0.1674 3.2835 H 1 UNK1 0.0651 26 H7 -4.3221 -2.8912 6.4501 H 1 UNK1 0.0647 27 H8 -1.6017 -3.1499 3.2831 H 1 UNK1 0.0651 @BOND 1 1 2 2 2 2 3 1 3 3 18 1 4 3 4 1 5 3 5 1 6 5 6 2 7 5 7 am 8 7 8 1 9 7 16 am 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 12 13 ar 17 12 14 1 18 16 17 2 19 16 18 1 20 1 19 1 21 1 20 1 22 2 21 1 23 4 22 1 24 4 23 1 25 4 24 1 26 9 25 1 27 11 26 1 28 13 27 1 @MOLECULE FDBD03093 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0185 1.5101 0.0103 C.2 1 UNK1 -0.0872 2 C1 1.0434 2.2578 0.0042 C.2 1 UNK1 -0.0872 3 C2 2.4619 1.7277 0.0137 C.3 1 UNK1 -0.0229 4 C3 2.3912 0.2901 0.4839 C.3 1 UNK1 0.0517 5 C4 1.3798 -0.4231 -0.4659 C.3 1 UNK1 0.0517 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0229 7 C6 1.7933 -1.8497 -0.2663 C.2 1 UNK1 0.2358 8 O 1.0836 -2.8299 -0.3386 O.2 1 UNK1 -0.2740 9 N 3.1227 -1.8244 0.0117 N.am 1 UNK1 -0.1794 10 C7 3.5948 -0.5810 0.2878 C.2 1 UNK1 0.2358 11 O1 4.7568 -0.2435 0.3610 O.2 1 UNK1 -0.2740 12 S 4.0758 -3.1787 0.0144 S.3 1 UNK1 -0.0068 13 C8 4.6644 -3.2668 -1.6992 C.3 1 UNK1 0.2099 14 C9 5.5739 -4.4861 -1.8640 C.3 1 UNK1 0.1510 15 Cl 4.6498 -5.9829 -1.4683 Cl 1 UNK1 -0.1005 16 Cl1 6.1590 -4.5736 -3.5672 Cl 1 UNK1 -0.1005 17 Cl2 3.2539 -3.4142 -2.8125 Cl 1 UNK1 -0.0845 18 Cl3 5.5885 -1.7700 -2.0949 Cl 1 UNK1 -0.0845 19 H -0.9377 1.9792 0.0216 H 1 UNK1 0.0569 20 H1 0.9118 3.2813 -0.0079 H 1 UNK1 0.0569 21 H2 3.0657 2.3044 0.6828 H 1 UNK1 0.0315 22 H3 2.9009 1.7910 -0.9601 H 1 UNK1 0.0315 23 H4 2.1903 0.3789 1.5311 H 1 UNK1 0.0405 24 H5 1.3655 -0.2058 -1.5135 H 1 UNK1 0.0405 25 H6 -0.7436 -0.3785 -0.6679 H 1 UNK1 0.0315 26 H7 -0.2068 -0.3951 0.9758 H 1 UNK1 0.0315 27 H8 6.4110 -4.3986 -1.2034 H 1 UNK1 0.0673 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 am 12 9 12 1 13 10 11 2 14 12 13 1 15 13 14 1 16 13 17 1 17 13 18 1 18 14 15 1 19 14 16 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 14 27 1 @MOLECULE FDBD03094 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0185 1.5101 0.0103 C.2 1 UNK1 -0.0872 2 C1 1.0434 2.2578 0.0042 C.2 1 UNK1 -0.0872 3 C2 2.4619 1.7277 0.0137 C.3 1 UNK1 -0.0229 4 C3 2.3912 0.2901 0.4839 C.3 1 UNK1 0.0517 5 C4 1.3798 -0.4231 -0.4659 C.3 1 UNK1 0.0517 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0229 7 C6 1.7933 -1.8497 -0.2663 C.2 1 UNK1 0.2358 8 O 1.0836 -2.8299 -0.3386 O.2 1 UNK1 -0.2740 9 N 3.1227 -1.8244 0.0117 N.am 1 UNK1 -0.1783 10 C7 3.5948 -0.5810 0.2878 C.2 1 UNK1 0.2358 11 O1 4.7568 -0.2435 0.3610 O.2 1 UNK1 -0.2740 12 S 4.0758 -3.1787 0.0144 S.3 1 UNK1 0.0066 13 C8 4.6644 -3.2668 -1.6992 C.3 1 UNK1 0.2549 14 Cl 5.5885 -1.7700 -2.0949 Cl 1 UNK1 -0.0703 15 Cl1 5.7361 -4.7036 -1.8934 Cl 1 UNK1 -0.0703 16 Cl2 3.2539 -3.4142 -2.8125 Cl 1 UNK1 -0.0703 17 H -0.9377 1.9792 0.0216 H 1 UNK1 0.0569 18 H1 0.9118 3.2813 -0.0079 H 1 UNK1 0.0569 19 H2 3.0657 2.3044 0.6828 H 1 UNK1 0.0315 20 H3 2.9009 1.7910 -0.9601 H 1 UNK1 0.0315 21 H4 2.1903 0.3789 1.5311 H 1 UNK1 0.0405 22 H5 1.3655 -0.2058 -1.5135 H 1 UNK1 0.0405 23 H6 -0.7436 -0.3785 -0.6679 H 1 UNK1 0.0315 24 H7 -0.2068 -0.3951 0.9758 H 1 UNK1 0.0315 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 am 12 9 12 1 13 10 11 2 14 12 13 1 15 13 14 1 16 13 15 1 17 13 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 6 24 1 @MOLECULE FDBD03095 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0532 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3170 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.2722 5 S 2.2187 -2.7240 -0.4211 S.2 1 UNK1 0.0133 6 N -0.5237 -2.8336 -1.2380 N.am 1 UNK1 -0.1630 7 C2 -1.6843 -2.5784 -1.8685 C.2 1 UNK1 0.2607 8 O1 -1.8582 -1.7261 -2.7159 O.2 1 UNK1 -0.2691 9 C3 -2.7126 -3.5091 -1.3572 C.ar 1 UNK1 0.0498 10 C4 -4.0565 -3.7101 -1.6281 C.ar 1 UNK1 -0.0489 11 C5 -4.7538 -4.6984 -0.9510 C.ar 1 UNK1 -0.0610 12 C6 -4.1176 -5.4840 -0.0082 C.ar 1 UNK1 -0.0610 13 C7 -2.7737 -5.2944 0.2732 C.ar 1 UNK1 -0.0489 14 C8 -2.0639 -4.3102 -0.3958 C.ar 1 UNK1 0.0498 15 C9 -0.6622 -3.8425 -0.3590 C.2 1 UNK1 0.2607 16 O2 0.2170 -4.2928 0.3475 O.2 1 UNK1 -0.2691 17 O3 1.3003 -2.1903 -3.0549 O.3 1 UNK1 -0.3170 18 C10 2.5299 -1.6889 -3.5829 C.3 1 UNK1 0.0532 19 C11 2.6146 -2.0145 -5.0754 C.3 1 UNK1 -0.0411 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 25 H5 -4.5363 -3.1264 -2.3311 H 1 UNK1 0.0625 26 H6 -5.7548 -4.8487 -1.1521 H 1 UNK1 0.0618 27 H7 -4.6469 -6.2168 0.4896 H 1 UNK1 0.0618 28 H8 -2.3037 -5.8838 0.9780 H 1 UNK1 0.0625 29 H9 3.3507 -2.1462 -3.0710 H 1 UNK1 0.0562 30 H10 2.5706 -0.6284 -3.4464 H 1 UNK1 0.0562 31 H11 2.5740 -3.0750 -5.2120 H 1 UNK1 0.0252 32 H12 3.5353 -1.6390 -5.4707 H 1 UNK1 0.0252 33 H13 1.7938 -1.5572 -5.5874 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 17 1 7 6 15 am 8 6 7 am 9 7 8 2 10 7 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 15 16 2 19 17 18 1 20 18 19 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE FDBD03096 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3819 0.0096 C.ar 1 UNK1 -0.0610 2 C1 1.1651 2.0988 0.0022 C.ar 1 UNK1 -0.0610 3 C2 2.3854 1.4416 -0.0134 C.ar 1 UNK1 -0.0489 4 C3 2.4197 0.0564 -0.0211 C.ar 1 UNK1 0.0503 5 C4 1.2146 -0.6746 -0.0131 C.ar 1 UNK1 0.0503 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0489 7 C6 1.6061 -2.0999 -0.0250 C.2 1 UNK1 0.2638 8 O 0.8430 -3.0446 -0.0230 O.2 1 UNK1 -0.2687 9 N 2.9491 -2.1754 -0.0390 N.am 1 UNK1 -0.1707 10 C7 3.5027 -0.9494 -0.0377 C.2 1 UNK1 0.2638 11 O1 4.6932 -0.7091 -0.0487 O.2 1 UNK1 -0.2687 12 S 3.8079 -3.5913 -0.0551 S.3 1 UNK1 0.0072 13 C8 4.0016 -3.9309 -1.8264 C.3 1 UNK1 0.2549 14 Cl 4.8931 -2.5709 -2.6051 Cl 1 UNK1 -0.0703 15 Cl1 4.9286 -5.4615 -2.0470 Cl 1 UNK1 -0.0703 16 Cl2 2.3758 -4.0979 -2.5877 Cl 1 UNK1 -0.0703 17 H -0.9193 1.8820 0.0209 H 1 UNK1 0.0618 18 H1 1.1387 3.1304 0.0083 H 1 UNK1 0.0618 19 H2 3.2648 1.9817 -0.0193 H 1 UNK1 0.0625 20 H3 -0.8832 -0.5344 0.0076 H 1 UNK1 0.0625 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 am 12 9 12 1 13 10 11 2 14 12 13 1 15 13 14 1 16 13 15 1 17 13 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 @MOLECULE FDBD03097 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6357 0.8243 0.1658 C.ar 1 UNK1 -0.0610 2 C1 0.4295 1.6965 0.0427 C.ar 1 UNK1 -0.0610 3 C2 1.7255 1.2139 -0.0513 C.ar 1 UNK1 -0.0489 4 C3 1.9536 -0.1525 -0.0210 C.ar 1 UNK1 0.0494 5 C4 0.8674 -1.0419 0.1050 C.ar 1 UNK1 0.0494 6 C5 -0.4228 -0.5450 0.1974 C.ar 1 UNK1 -0.0489 7 C6 1.4535 -2.3989 0.1036 C.2 1 UNK1 0.2546 8 O 0.8332 -3.4390 0.1944 O.2 1 UNK1 -0.2695 9 N 2.7889 -2.2889 -0.0157 N.am 1 UNK1 -0.2239 10 C7 3.7140 -3.4242 -0.0549 C.3 1 UNK1 0.0734 11 S 3.8778 -4.0121 -1.7632 S.3 1 UNK1 -0.1055 12 C8 4.9264 -5.4186 -1.5995 C.ar 1 UNK1 0.0095 13 C9 5.4704 -5.7412 -0.3621 C.ar 1 UNK1 -0.0469 14 C10 6.2918 -6.8441 -0.2370 C.ar 1 UNK1 -0.0423 15 C11 6.5736 -7.6278 -1.3424 C.ar 1 UNK1 0.0410 16 C12 6.0333 -7.3090 -2.5760 C.ar 1 UNK1 -0.0423 17 C13 5.2066 -6.2107 -2.7063 C.ar 1 UNK1 -0.0469 18 Cl 7.6072 -9.0132 -1.1813 Cl 1 UNK1 -0.0835 19 C14 3.1631 -0.9991 -0.0948 C.2 1 UNK1 0.2546 20 O1 4.3036 -0.5976 -0.2082 O.2 1 UNK1 -0.2695 21 H -1.5963 1.1952 0.2347 H 1 UNK1 0.0618 22 H1 0.2587 2.7140 0.0206 H 1 UNK1 0.0618 23 H2 2.5172 1.8695 -0.1435 H 1 UNK1 0.0625 24 H3 -1.2218 -1.1917 0.2894 H 1 UNK1 0.0625 25 H4 3.3353 -4.2142 0.5594 H 1 UNK1 0.0587 26 H5 4.6717 -3.1166 0.3098 H 1 UNK1 0.0587 27 H6 5.2607 -5.1571 0.4625 H 1 UNK1 0.0629 28 H7 6.6960 -7.0842 0.6817 H 1 UNK1 0.0632 29 H8 6.2485 -7.8927 -3.3994 H 1 UNK1 0.0632 30 H9 4.7973 -5.9784 -3.6247 H 1 UNK1 0.0629 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 19 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 2 10 7 9 am 11 9 10 1 12 9 19 am 13 10 11 1 14 11 12 1 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 19 20 2 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 10 25 1 28 10 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 @MOLECULE FDBD03098 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2192 1.4233 0.0611 C.3 1 UNK1 -0.0647 2 C1 -0.1960 -0.1063 0.0877 C.3 1 UNK1 -0.0492 3 C2 0.6023 -0.5832 1.3027 C.3 1 UNK1 -0.0153 4 C3 0.5213 -2.1080 1.3996 C.3 1 UNK1 -0.0583 5 C4 2.0424 -0.1652 1.1531 C.ar 1 UNK1 0.0023 6 C5 2.7806 -0.6031 0.0705 C.ar 1 UNK1 -0.0244 7 C6 4.1019 -0.2204 -0.0671 C.ar 1 UNK1 0.1289 8 C7 4.6881 0.6018 0.8779 C.ar 1 UNK1 0.0024 9 C8 3.9545 1.0424 1.9620 C.ar 1 UNK1 0.1707 10 C9 2.6264 0.6643 2.0993 C.ar 1 UNK1 0.1655 11 O 1.9022 1.0968 3.1650 O.3 1 UNK1 -0.4201 12 C10 1.2359 2.2599 3.0207 C.2 1 UNK1 0.3372 13 O1 1.2999 2.8709 1.9719 O.2 1 UNK1 -0.2452 14 C11 0.4323 2.7888 4.1313 C.2 1 UNK1 0.0216 15 C12 -0.1280 3.9921 4.0332 C.2 1 UNK1 -0.0690 16 C13 0.1916 4.8784 2.8571 C.3 1 UNK1 -0.0435 17 C14 -1.0820 4.4681 5.0983 C.3 1 UNK1 -0.0435 18 N 4.5827 1.9216 2.9736 N.pl3 1 UNK1 0.0601 19 O2 5.7472 2.2569 2.8501 O.2 1 UNK1 -0.1260 20 O3 3.9353 2.3098 3.9294 O.2 1 UNK1 -0.1260 21 N1 4.8908 -0.6918 -1.2274 N.pl3 1 UNK1 0.0565 22 O4 4.3757 -1.4163 -2.0601 O.2 1 UNK1 -0.1261 23 O5 6.0550 -0.3553 -1.3496 O.2 1 UNK1 -0.1261 24 H -0.7775 1.7568 -0.7886 H 1 UNK1 0.0230 25 H1 0.7825 1.7942 -0.0023 H 1 UNK1 0.0230 26 H2 -0.6788 1.7886 0.9556 H 1 UNK1 0.0230 27 H3 0.2636 -0.4716 -0.8068 H 1 UNK1 0.0268 28 H4 -1.1977 -0.4772 0.1511 H 1 UNK1 0.0268 29 H5 0.1947 -0.1472 2.1908 H 1 UNK1 0.0347 30 H6 0.9289 -2.5440 0.5115 H 1 UNK1 0.0236 31 H7 -0.5012 -2.4048 1.5058 H 1 UNK1 0.0236 32 H8 1.0796 -2.4416 2.2493 H 1 UNK1 0.0236 33 H9 2.3453 -1.2165 -0.6361 H 1 UNK1 0.0644 34 H10 5.6745 0.8864 0.7729 H 1 UNK1 0.0664 35 H11 0.3023 2.2273 4.9874 H 1 UNK1 0.0688 36 H12 0.8811 4.3776 2.2101 H 1 UNK1 0.0274 37 H13 0.6283 5.7907 3.2063 H 1 UNK1 0.0274 38 H14 -0.7077 5.0963 2.3199 H 1 UNK1 0.0274 39 H15 -1.1861 3.7116 5.8478 H 1 UNK1 0.0274 40 H16 -2.0367 4.6681 4.6585 H 1 UNK1 0.0274 41 H17 -0.7006 5.3625 5.5448 H 1 UNK1 0.0274 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 21 1 10 8 9 ar 11 9 10 ar 12 9 18 1 13 10 11 1 14 11 12 1 15 12 13 2 16 12 14 1 17 14 15 2 18 15 16 1 19 15 17 1 20 18 19 2 21 18 20 2 22 21 22 2 23 21 23 2 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 4 32 1 33 6 33 1 34 8 34 1 35 14 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 @MOLECULE FDBD03099 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0647 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0492 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0153 4 C3 0.8493 -2.0210 -1.2049 C.3 1 UNK1 -0.0583 5 C4 -0.0771 -0.1029 -2.4745 C.ar 1 UNK1 0.0024 6 C5 -1.3755 -0.5499 -2.6270 C.ar 1 UNK1 -0.0244 7 C6 -2.1054 -0.1887 -3.7441 C.ar 1 UNK1 0.1289 8 C7 -1.5384 0.6207 -4.7114 C.ar 1 UNK1 0.0024 9 C8 -0.2407 1.0702 -4.5635 C.ar 1 UNK1 0.1708 10 C9 0.4918 0.7141 -3.4403 C.ar 1 UNK1 0.1687 11 O 1.7691 1.1552 -3.2925 O.3 1 UNK1 -0.3923 12 C10 1.9406 2.3277 -2.6546 C.2 1 UNK1 0.5159 13 O1 0.9772 2.9405 -2.2411 O.2 1 UNK1 -0.2024 14 O2 3.1794 2.8209 -2.4749 O.3 1 UNK1 -0.4308 15 C11 3.2890 4.0903 -1.7786 C.3 1 UNK1 0.1009 16 C12 4.6182 4.1443 -1.0228 C.3 1 UNK1 -0.0279 17 C13 3.2318 5.2347 -2.7924 C.3 1 UNK1 -0.0279 18 N 0.3660 1.9357 -5.5998 N.pl3 1 UNK1 0.0601 19 O3 -0.2791 2.2518 -6.5834 O.2 1 UNK1 -0.1260 20 O4 1.5103 2.3318 -5.4689 O.2 1 UNK1 -0.1260 21 N1 -3.4961 -0.6694 -3.9052 N.pl3 1 UNK1 0.0565 22 O5 -3.9964 -1.3826 -3.0540 O.2 1 UNK1 -0.1261 23 O6 -4.1401 -0.3517 -4.8890 O.2 1 UNK1 -0.1261 24 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 25 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 26 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 27 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0268 28 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0268 29 H5 1.6921 -0.0573 -1.3089 H 1 UNK1 0.0347 30 H6 -0.1246 -2.4612 -1.1528 H 1 UNK1 0.0236 31 H7 1.4140 -2.3011 -0.3403 H 1 UNK1 0.0236 32 H8 1.3501 -2.3661 -2.0852 H 1 UNK1 0.0236 33 H9 -1.8008 -1.1539 -1.9064 H 1 UNK1 0.0644 34 H10 -2.0852 0.8891 -5.5444 H 1 UNK1 0.0664 35 H11 2.4801 4.1876 -1.0849 H 1 UNK1 0.0729 36 H12 5.4271 4.0470 -1.7164 H 1 UNK1 0.0265 37 H13 4.6581 3.3439 -0.3138 H 1 UNK1 0.0265 38 H14 4.6990 5.0798 -0.5097 H 1 UNK1 0.0265 39 H15 4.0406 5.1374 -3.4861 H 1 UNK1 0.0265 40 H16 3.3126 6.1701 -2.2793 H 1 UNK1 0.0265 41 H17 2.3022 5.1969 -3.3209 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 21 1 10 8 9 ar 11 9 10 ar 12 9 18 1 13 10 11 1 14 11 12 1 15 12 13 2 16 12 14 1 17 14 15 1 18 15 16 1 19 15 17 1 20 18 19 2 21 18 20 2 22 21 22 2 23 21 23 2 24 1 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 4 32 1 33 6 33 1 34 8 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 @MOLECULE FDBD03100 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0533 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 -0.0530 5 C4 1.4551 -2.5207 -2.5240 C.3 1 UNK1 -0.0525 6 C5 1.4758 -4.0506 -2.5324 C.3 1 UNK1 -0.0463 7 C6 2.1920 -4.5440 -3.7912 C.3 1 UNK1 -0.0151 8 C7 3.6611 -4.1195 -3.7417 C.3 1 UNK1 -0.0583 9 C8 2.1054 -6.0468 -3.8619 C.ar 1 UNK1 0.0023 10 C9 2.6365 -6.8185 -2.8464 C.ar 1 UNK1 -0.0244 11 C10 2.5579 -8.1973 -2.9109 C.ar 1 UNK1 0.1289 12 C11 1.9473 -8.8076 -3.9913 C.ar 1 UNK1 0.0024 13 C12 1.4148 -8.0407 -5.0091 C.ar 1 UNK1 0.1707 14 C13 1.4874 -6.6565 -4.9440 C.ar 1 UNK1 0.1655 15 O 0.9638 -5.8996 -5.9440 O.3 1 UNK1 -0.4201 16 C14 -0.3269 -5.5304 -5.8206 C.2 1 UNK1 0.3369 17 O1 -0.9671 -5.8751 -4.8466 O.2 1 UNK1 -0.2452 18 C15 -0.9597 -4.7114 -6.8635 C.2 1 UNK1 0.0187 19 C16 -2.2340 -4.3470 -6.7417 C.2 1 UNK1 -0.0804 20 C17 -2.8831 -3.5070 -7.8113 C.3 1 UNK1 -0.0463 21 N 0.7624 -8.6946 -6.1657 N.pl3 1 UNK1 0.0601 22 O2 0.6949 -9.9096 -6.2201 O.2 1 UNK1 -0.1260 23 O3 0.2930 -8.0178 -7.0630 O.2 1 UNK1 -0.1260 24 N1 3.1286 -9.0216 -1.8220 N.pl3 1 UNK1 0.0565 25 O4 3.6669 -8.4852 -0.8702 O.2 1 UNK1 -0.1261 26 O5 3.0599 -10.2364 -1.8778 O.2 1 UNK1 -0.1261 27 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 28 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 29 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 30 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 31 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 32 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0265 33 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0265 34 H7 -0.2648 -2.3977 -1.2576 H 1 UNK1 0.0265 35 H8 1.2566 -2.3817 -0.3984 H 1 UNK1 0.0265 36 H9 2.4589 -2.1504 -2.5316 H 1 UNK1 0.0265 37 H10 0.9376 -2.1662 -3.3909 H 1 UNK1 0.0265 38 H11 0.4720 -4.4209 -2.5249 H 1 UNK1 0.0271 39 H12 1.9932 -4.4051 -1.6655 H 1 UNK1 0.0271 40 H13 1.7269 -4.1189 -4.6560 H 1 UNK1 0.0347 41 H14 4.1262 -4.5446 -2.8769 H 1 UNK1 0.0236 42 H15 3.7225 -3.0524 -3.6915 H 1 UNK1 0.0236 43 H16 4.1619 -4.4646 -4.6220 H 1 UNK1 0.0236 44 H17 3.0923 -6.3653 -2.0390 H 1 UNK1 0.0644 45 H18 1.8895 -9.8370 -4.0371 H 1 UNK1 0.0664 46 H19 -0.4161 -4.4187 -7.6905 H 1 UNK1 0.0686 47 H20 -2.7776 -4.6397 -5.9147 H 1 UNK1 0.0571 48 H21 -2.1723 -3.3024 -8.5845 H 1 UNK1 0.0272 49 H22 -3.2214 -2.5857 -7.3850 H 1 UNK1 0.0272 50 H23 -3.7164 -4.0364 -8.2238 H 1 UNK1 0.0272 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 24 1 14 12 13 ar 15 13 14 ar 16 13 21 1 17 14 15 1 18 15 16 1 19 16 17 2 20 16 18 1 21 18 19 2 22 19 20 1 23 21 22 2 24 21 23 2 25 24 25 2 26 24 26 2 27 1 27 1 28 1 28 1 29 1 29 1 30 2 30 1 31 2 31 1 32 3 32 1 33 3 33 1 34 4 34 1 35 4 35 1 36 5 36 1 37 5 37 1 38 6 38 1 39 6 39 1 40 7 40 1 41 8 41 1 42 8 42 1 43 8 43 1 44 10 44 1 45 12 45 1 46 18 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 @MOLECULE FDBD03101 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0554 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0466 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0151 5 C4 -0.7836 -2.5722 1.3032 C.3 1 UNK1 -0.0583 6 C5 -2.8221 -2.5844 -0.1087 C.ar 1 UNK1 0.0024 7 C6 -3.7572 -2.2642 0.8568 C.ar 1 UNK1 -0.0244 8 C7 -5.0503 -2.7422 0.7538 C.ar 1 UNK1 0.1289 9 C8 -5.4113 -3.5415 -0.3153 C.ar 1 UNK1 0.0024 10 C9 -4.4802 -3.8644 -1.2831 C.ar 1 UNK1 0.1708 11 C10 -3.1834 -3.3809 -1.1852 C.ar 1 UNK1 0.1687 12 O -2.2653 -3.6972 -2.1364 O.3 1 UNK1 -0.3923 13 C11 -2.1677 -2.8673 -3.1913 C.2 1 UNK1 0.5159 14 O1 -2.8820 -1.8878 -3.2614 O.2 1 UNK1 -0.2024 15 O2 -1.2787 -3.1229 -4.1684 O.3 1 UNK1 -0.4308 16 C12 -1.2284 -2.1850 -5.2757 C.3 1 UNK1 0.1009 17 C13 0.1906 -2.1456 -5.8465 C.3 1 UNK1 -0.0279 18 C14 -2.2046 -2.6306 -6.3662 C.3 1 UNK1 -0.0279 19 N -4.8671 -4.7209 -2.4267 N.pl3 1 UNK1 0.0601 20 O3 -6.0069 -5.1413 -2.5145 O.2 1 UNK1 -0.1260 21 O4 -4.0456 -5.0053 -3.2798 O.2 1 UNK1 -0.1260 22 N1 -6.0499 -2.3981 1.7899 N.pl3 1 UNK1 0.0565 23 O5 -5.7329 -1.6944 2.7322 O.2 1 UNK1 -0.1261 24 O6 -7.1894 -2.8186 1.7001 O.2 1 UNK1 -0.1261 25 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 26 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 27 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 28 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 29 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 30 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0271 31 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0271 32 H7 -0.8371 -2.4078 -0.8293 H 1 UNK1 0.0347 33 H8 -1.3591 -2.2279 2.1370 H 1 UNK1 0.0236 34 H9 0.2172 -2.2024 1.3835 H 1 UNK1 0.0236 35 H10 -0.7691 -3.6421 1.2973 H 1 UNK1 0.0236 36 H11 -3.4901 -1.6677 1.6555 H 1 UNK1 0.0644 37 H12 -6.3772 -3.8971 -0.3901 H 1 UNK1 0.0664 38 H13 -1.5010 -1.2098 -4.9299 H 1 UNK1 0.0729 39 H14 0.4631 -3.1208 -6.1923 H 1 UNK1 0.0265 40 H15 0.8733 -1.8339 -5.0838 H 1 UNK1 0.0265 41 H16 0.2277 -1.4545 -6.6625 H 1 UNK1 0.0265 42 H17 -1.9321 -3.6058 -6.7121 H 1 UNK1 0.0265 43 H18 -2.1675 -1.9395 -7.1822 H 1 UNK1 0.0265 44 H19 -3.1970 -2.6582 -5.9670 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 22 1 11 9 10 ar 12 10 11 ar 13 10 19 1 14 11 12 1 15 12 13 1 16 13 14 2 17 13 15 1 18 15 16 1 19 16 17 1 20 16 18 1 21 19 20 2 22 19 21 2 23 22 23 2 24 22 24 2 25 1 25 1 26 1 26 1 27 1 27 1 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 4 32 1 33 5 33 1 34 5 34 1 35 5 35 1 36 7 36 1 37 9 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 18 44 1 @MOLECULE FDBD03102 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0533 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 -0.0530 5 C4 1.5028 -2.5476 2.4727 C.3 1 UNK1 -0.0525 6 C5 1.5236 -4.0774 2.4642 C.3 1 UNK1 -0.0463 7 C6 2.2636 -4.5842 3.7038 C.3 1 UNK1 -0.0151 8 C7 1.4799 -4.1970 4.9595 C.3 1 UNK1 -0.0583 9 C8 2.3915 -6.0842 3.6341 C.ar 1 UNK1 0.0023 10 C9 1.2585 -6.8725 3.5708 C.ar 1 UNK1 -0.0244 11 C10 1.3752 -8.2485 3.5064 C.ar 1 UNK1 0.1289 12 C11 2.6255 -8.8395 3.5057 C.ar 1 UNK1 0.0024 13 C12 3.7611 -8.0557 3.5694 C.ar 1 UNK1 0.1707 14 C13 3.6468 -6.6742 3.6278 C.ar 1 UNK1 0.1661 15 O 4.7628 -5.9008 3.6901 O.3 1 UNK1 -0.4153 16 C14 5.2951 -5.4995 2.5192 C.2 1 UNK1 0.3735 17 O1 4.7770 -5.8310 1.4708 O.2 1 UNK1 -0.2369 18 S 6.7421 -4.4942 2.5077 S.3 1 UNK1 -0.0472 19 C15 6.9681 -4.2891 0.7236 C.3 1 UNK1 -0.0075 20 N 5.0990 -8.6889 3.5691 N.pl3 1 UNK1 0.0601 21 O2 5.1989 -9.9015 3.5127 O.2 1 UNK1 -0.1260 22 O3 6.1001 -7.9973 3.6253 O.2 1 UNK1 -0.1260 23 N1 0.1599 -9.0908 3.4385 N.pl3 1 UNK1 0.0565 24 O4 -0.9418 -8.5714 3.4395 O.2 1 UNK1 -0.1261 25 O5 0.2615 -10.3032 3.3818 O.2 1 UNK1 -0.1261 26 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0230 27 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 28 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 29 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 30 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 31 H5 0.2413 -0.1658 2.1218 H 1 UNK1 0.0265 32 H6 1.7459 -0.1406 1.2339 H 1 UNK1 0.0265 33 H7 1.2636 -2.3858 0.3528 H 1 UNK1 0.0265 34 H8 -0.2410 -2.4110 1.2407 H 1 UNK1 0.0265 35 H9 1.0019 -2.2026 3.3530 H 1 UNK1 0.0265 36 H10 2.5066 -2.1772 2.4652 H 1 UNK1 0.0265 37 H11 2.0245 -4.4224 1.5839 H 1 UNK1 0.0271 38 H12 0.5198 -4.4478 2.4717 H 1 UNK1 0.0271 39 H13 3.2383 -4.1444 3.7420 H 1 UNK1 0.0347 40 H14 0.5052 -4.6367 4.9213 H 1 UNK1 0.0236 41 H15 1.3890 -3.1320 5.0090 H 1 UNK1 0.0236 42 H16 1.9974 -4.5515 5.8264 H 1 UNK1 0.0236 43 H17 0.3244 -6.4337 3.5716 H 1 UNK1 0.0644 44 H18 2.7101 -9.8669 3.4575 H 1 UNK1 0.0664 45 H19 7.8317 -3.6844 0.5407 H 1 UNK1 0.0346 46 H20 6.1049 -3.8134 0.3071 H 1 UNK1 0.0346 47 H21 7.1014 -5.2482 0.2684 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 23 1 14 12 13 ar 15 13 14 ar 16 13 20 1 17 14 15 1 18 15 16 1 19 16 17 2 20 16 18 1 21 18 19 1 22 20 21 2 23 20 22 2 24 23 24 2 25 23 25 2 26 1 26 1 27 1 27 1 28 1 28 1 29 2 29 1 30 2 30 1 31 3 31 1 32 3 32 1 33 4 33 1 34 4 34 1 35 5 35 1 36 5 36 1 37 6 37 1 38 6 38 1 39 7 39 1 40 8 40 1 41 8 41 1 42 8 42 1 43 10 43 1 44 12 44 1 45 19 45 1 46 19 46 1 47 19 47 1 @MOLECULE FDBD03103 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0403 1.7636 -1.1308 C.3 1 UNK1 -0.0305 2 C1 -0.0682 0.2519 -0.8964 C.3 1 UNK1 0.0931 3 O 0.7167 -0.4115 -1.9221 O.3 1 UNK1 -0.4338 4 C2 0.7946 -1.7532 -1.8594 C.2 1 UNK1 0.5157 5 O1 0.2228 -2.3538 -0.9723 O.2 1 UNK1 -0.2025 6 O2 1.5063 -2.4297 -2.7797 O.3 1 UNK1 -0.3922 7 C3 1.5438 -3.7831 -2.6584 C.ar 1 UNK1 0.1689 8 C4 2.6203 -4.3951 -2.0325 C.ar 1 UNK1 0.0049 9 C5 2.6561 -5.7704 -1.9104 C.ar 1 UNK1 -0.0242 10 C6 1.6204 -6.5374 -2.4118 C.ar 1 UNK1 0.1289 11 C7 0.5467 -5.9301 -3.0359 C.ar 1 UNK1 0.0024 12 C8 0.5033 -4.5542 -3.1550 C.ar 1 UNK1 0.1708 13 N -0.6468 -3.9045 -3.8228 N.pl3 1 UNK1 0.0601 14 O3 -1.5554 -4.5827 -4.2677 O.2 1 UNK1 -0.1260 15 O4 -0.6846 -2.6916 -3.9275 O.2 1 UNK1 -0.1260 16 N1 1.6618 -8.0112 -2.2806 N.pl3 1 UNK1 0.0565 17 O5 2.6075 -8.5474 -1.7313 O.2 1 UNK1 -0.1261 18 O6 0.7501 -8.6878 -2.7218 O.2 1 UNK1 -0.1261 19 C9 3.7497 -3.5599 -1.4867 C.3 1 UNK1 -0.0091 20 C10 4.8640 -4.4777 -0.9798 C.3 1 UNK1 -0.0559 21 C11 4.2970 -2.6565 -2.5936 C.3 1 UNK1 -0.0559 22 C12 3.2347 -2.6975 -0.3326 C.3 1 UNK1 -0.0559 23 H -0.6187 2.2525 -0.3749 H 1 UNK1 0.0262 24 H1 -0.4530 1.9830 -2.0933 H 1 UNK1 0.0262 25 H2 0.9703 2.1126 -1.0881 H 1 UNK1 0.0262 26 H3 -1.0788 -0.0971 -0.9391 H 1 UNK1 0.0696 27 H4 0.3445 0.0326 0.0661 H 1 UNK1 0.0696 28 H5 3.4564 -6.2260 -1.4446 H 1 UNK1 0.0644 29 H6 -0.2230 -6.5048 -3.4131 H 1 UNK1 0.0664 30 H7 5.2241 -5.0808 -1.7869 H 1 UNK1 0.0238 31 H8 4.4812 -5.1095 -0.2057 H 1 UNK1 0.0238 32 H9 5.6659 -3.8847 -0.5923 H 1 UNK1 0.0238 33 H10 4.6572 -3.2596 -3.4007 H 1 UNK1 0.0238 34 H11 5.0989 -2.0634 -2.2061 H 1 UNK1 0.0238 35 H12 3.5177 -2.0147 -2.9481 H 1 UNK1 0.0238 36 H13 2.8519 -3.3293 0.4415 H 1 UNK1 0.0238 37 H14 2.4554 -2.0557 -0.6871 H 1 UNK1 0.0238 38 H15 4.0366 -2.1044 0.0549 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 8 19 1 11 9 10 ar 12 10 11 ar 13 10 16 1 14 11 12 ar 15 12 13 1 16 13 14 2 17 13 15 2 18 16 17 2 19 16 18 2 20 19 20 1 21 19 21 1 22 19 22 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 9 28 1 29 11 29 1 30 20 30 1 31 20 31 1 32 20 32 1 33 21 33 1 34 21 34 1 35 21 35 1 36 22 36 1 37 22 37 1 38 22 38 1 @MOLECULE FDBD03104 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0361 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0046 3 C2 0.0057 -0.6889 -1.1980 C.ar 1 UNK1 -0.0250 4 C3 0.0240 -2.0712 -1.2062 C.ar 1 UNK1 0.1288 5 C4 0.0391 -2.7720 -0.0142 C.ar 1 UNK1 0.0024 6 C5 0.0359 -2.0920 1.1881 C.ar 1 UNK1 0.1697 7 C6 0.0230 -0.7046 1.1991 C.ar 1 UNK1 0.1500 8 O 0.0203 -0.0333 2.3807 O.3 1 UNK1 -0.5042 9 N 0.0521 -2.8428 2.4637 N.pl3 1 UNK1 0.0601 10 O1 0.0682 -4.0606 2.4534 O.2 1 UNK1 -0.1260 11 O2 0.0493 -2.2426 3.5236 O.2 1 UNK1 -0.1260 12 N1 0.0269 -2.8024 -2.4932 N.pl3 1 UNK1 0.0565 13 O3 0.0132 -2.1862 -3.5438 O.2 1 UNK1 -0.1261 14 O4 0.0429 -4.0203 -2.5017 O.2 1 UNK1 -0.1261 15 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0279 16 H1 -0.8993 1.8503 -0.4880 H 1 UNK1 0.0279 17 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0279 18 H3 -0.0053 -0.1681 -2.0889 H 1 UNK1 0.0644 19 H4 0.0528 -3.8039 -0.0229 H 1 UNK1 0.0664 20 H5 0.0116 0.9036 2.3872 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 1 11 9 10 2 12 9 11 2 13 12 13 2 14 12 14 2 15 1 15 1 16 1 16 1 17 1 17 1 18 3 18 1 19 5 19 1 20 8 20 1 @MOLECULE FDBD03105 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0610 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0610 3 N -1.3723 -0.5112 0.0124 N.2 1 UNK1 -0.2691 4 C2 -1.8290 -1.1797 -1.0113 C.2 1 UNK1 0.1192 5 S -0.7925 -1.4723 -2.4058 S.3 1 UNK1 -0.1172 6 S1 -3.4821 -1.7896 -0.9988 S.3 1 UNK1 -0.1172 7 N1 1.3557 2.0329 0.0000 N.2 1 UNK1 -0.2691 8 C3 1.7929 2.7124 -1.0250 C.2 1 UNK1 0.1192 9 S2 0.7300 3.0199 -2.3962 S.3 1 UNK1 -0.1172 10 S3 3.4459 3.3223 -1.0375 S.3 1 UNK1 -0.1172 11 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0527 12 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0527 13 H2 0.5196 -0.3585 0.8689 H 1 UNK1 0.0527 14 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0527 15 H4 0.4277 -0.9122 -2.1892 H 1 UNK1 0.1090 16 H5 -4.0838 -1.4444 0.1710 H 1 UNK1 0.1090 17 H6 -0.4859 2.4573 -2.1624 H 1 UNK1 0.1090 18 H7 4.0698 2.9646 0.1168 H 1 UNK1 0.1090 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 6 1 7 7 8 2 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 9 17 1 17 10 18 1 @MOLECULE FDBD03106 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4648 0.0101 C.3 1 UNK1 0.0048 2 N 0.0021 -0.0041 0.0020 N.3 1 UNK1 -0.2345 3 C1 0.7062 -0.5275 1.1802 C.3 1 UNK1 0.0048 4 N1 -1.2642 -0.5104 -0.0766 N.am 1 UNK1 -0.2660 5 C2 -1.6367 -1.2296 -1.1538 C.2 1 UNK1 0.1313 6 S -3.2237 -1.8641 -1.2523 S.2 1 UNK1 -0.0261 7 S1 -0.5230 -1.5085 -2.4237 S.3 1 UNK1 -0.0261 8 S2 -1.6998 -2.6259 -3.6926 S.3 1 UNK1 -0.0261 9 C3 -2.4965 -1.3708 -4.5416 C.2 1 UNK1 0.1313 10 S3 -2.1565 0.2650 -4.1684 S.2 1 UNK1 -0.0261 11 N2 -3.3914 -1.6706 -5.5038 N.am 1 UNK1 -0.2660 12 N3 -3.6627 -2.9758 -5.8015 N.3 1 UNK1 -0.2345 13 C4 -5.0834 -3.2807 -5.5857 C.3 1 UNK1 0.0048 14 C5 -3.2584 -3.2971 -7.1768 C.3 1 UNK1 0.0048 15 H 1.0047 1.8421 0.0024 H 1 UNK1 0.0407 16 H1 -0.5450 1.8259 -0.8730 H 1 UNK1 0.0407 17 H2 -0.5280 1.8163 0.9069 H 1 UNK1 0.0407 18 H3 0.1617 -0.2488 2.0824 H 1 UNK1 0.0407 19 H4 0.7676 -1.6137 1.1140 H 1 UNK1 0.0407 20 H5 1.7116 -0.1084 1.2186 H 1 UNK1 0.0407 21 H6 -1.8952 -0.3523 0.6430 H 1 UNK1 0.1675 22 H7 -3.8429 -0.9594 -5.9848 H 1 UNK1 0.1675 23 H8 -5.6932 -2.6424 -6.2250 H 1 UNK1 0.0407 24 H9 -5.2719 -4.3261 -5.8302 H 1 UNK1 0.0407 25 H10 -5.3393 -3.1000 -4.5417 H 1 UNK1 0.0407 26 H11 -2.1874 -3.1282 -7.2894 H 1 UNK1 0.0407 27 H12 -3.4855 -4.3421 -7.3876 H 1 UNK1 0.0407 28 H13 -3.8021 -2.6593 -7.8737 H 1 UNK1 0.0407 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 3 18 1 8 3 19 1 9 3 20 1 10 4 5 1 11 4 21 1 12 5 6 2 13 5 7 1 14 7 8 1 15 8 9 1 16 9 10 2 17 9 11 1 18 11 12 1 19 11 22 1 20 12 13 1 21 12 14 1 22 13 23 1 23 13 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD03107 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0013 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3250 3 C1 1.2806 -0.7192 -0.0140 C.3 1 UNK1 0.0013 4 C2 -1.1558 -0.6938 0.0094 C.2 1 UNK1 0.1134 5 S -2.6499 0.1420 0.0281 S.2 1 UNK1 -0.0278 6 S1 -1.1319 -2.4556 -0.0003 S.3 1 UNK1 -0.0533 7 C3 -2.9099 -2.7941 0.0148 C.3 1 UNK1 0.0221 8 N1 -3.4707 -2.5264 -1.3162 N.4 1 UNK1 0.2462 9 C4 -3.2433 -3.6619 -2.2219 C.3 1 UNK1 -0.0070 10 C5 -3.7889 -3.3176 -3.6103 C.3 1 UNK1 0.0878 11 O -5.1745 -2.9803 -3.5023 O.3 1 UNK1 -0.3693 12 C6 -5.4323 -1.8780 -2.6283 C.3 1 UNK1 0.0878 13 C7 -4.9033 -2.2077 -1.2300 C.3 1 UNK1 -0.0070 14 H 0.9860 1.8312 0.0025 H 1 UNK1 0.0428 15 H1 -0.5186 1.8058 0.8905 H 1 UNK1 0.0428 16 H2 -0.5354 1.8153 -0.8567 H 1 UNK1 0.0428 17 H3 2.0843 -0.0129 -0.0179 H 1 UNK1 0.0428 18 H4 1.3373 -1.3289 -0.8915 H 1 UNK1 0.0428 19 H5 1.3540 -1.3382 0.8557 H 1 UNK1 0.0428 20 H6 -3.3868 -2.1639 0.7361 H 1 UNK1 0.0941 21 H7 -3.0756 -3.8194 0.2720 H 1 UNK1 0.0941 22 H8 -2.9883 -1.7138 -1.7002 H 1 UNK1 0.2044 23 H9 -3.7470 -4.5270 -1.8442 H 1 UNK1 0.0837 24 H10 -2.1946 -3.8635 -2.2883 H 1 UNK1 0.0837 25 H11 -3.6757 -4.1615 -4.2584 H 1 UNK1 0.0613 26 H12 -3.2477 -2.4869 -4.0127 H 1 UNK1 0.0613 27 H13 -6.4862 -1.6996 -2.5790 H 1 UNK1 0.0613 28 H14 -4.9419 -1.0028 -3.0003 H 1 UNK1 0.0613 29 H15 -5.0440 -1.3645 -0.5865 H 1 UNK1 0.0837 30 H16 -5.4346 -3.0479 -0.8342 H 1 UNK1 0.0837 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 13 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 @MOLECULE FDBD03108 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0103 3 N 0.6878 -0.4765 -1.2033 N.am 1 UNK1 -0.3189 4 C2 2.1353 -0.7012 -1.1821 C.3 1 UNK1 0.0103 5 C3 2.4212 -2.1448 -0.7635 C.3 1 UNK1 -0.0493 6 C4 -0.0130 -0.7045 -2.3317 C.2 1 UNK1 0.1200 7 S -1.7046 -0.4419 -2.3566 S.2 1 UNK1 -0.0271 8 S1 0.7883 -1.2566 -3.7403 S.3 1 UNK1 -0.0271 9 S2 -0.8106 -1.3904 -5.0322 S.3 1 UNK1 -0.0271 10 C5 -0.8775 0.2265 -5.5909 C.2 1 UNK1 0.1200 11 S3 0.2473 1.3796 -5.0114 S.2 1 UNK1 -0.0271 12 N1 -1.8158 0.5915 -6.4870 N.am 1 UNK1 -0.3189 13 C6 -2.7783 -0.3952 -6.9829 C.3 1 UNK1 0.0103 14 C7 -4.0121 -0.4036 -6.0781 C.3 1 UNK1 -0.0493 15 C8 -1.8730 1.9751 -6.9651 C.3 1 UNK1 0.0103 16 C9 -0.9943 2.1217 -8.2090 C.3 1 UNK1 -0.0493 17 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0245 18 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0245 19 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0245 20 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0461 21 H4 0.5196 -0.3585 0.8689 H 1 UNK1 0.0461 22 H5 2.5902 -0.0305 -0.4834 H 1 UNK1 0.0461 23 H6 2.5377 -0.5265 -2.1580 H 1 UNK1 0.0461 24 H7 2.0188 -2.3195 0.2124 H 1 UNK1 0.0245 25 H8 3.4784 -2.3089 -0.7480 H 1 UNK1 0.0245 26 H9 1.9663 -2.8155 -1.4622 H 1 UNK1 0.0245 27 H10 -2.3276 -1.3656 -6.9804 H 1 UNK1 0.0461 28 H11 -3.0692 -0.1396 -7.9804 H 1 UNK1 0.0461 29 H12 -3.7212 -0.6592 -5.0806 H 1 UNK1 0.0245 30 H13 -4.7151 -1.1243 -6.4403 H 1 UNK1 0.0245 31 H14 -4.4628 0.5668 -6.0806 H 1 UNK1 0.0245 32 H15 -1.5186 2.6322 -6.1986 H 1 UNK1 0.0461 33 H16 -2.8837 2.2260 -7.2109 H 1 UNK1 0.0461 34 H17 0.0164 1.8708 -7.9633 H 1 UNK1 0.0245 35 H18 -1.0361 3.1323 -8.5582 H 1 UNK1 0.0245 36 H19 -1.3487 1.4646 -8.9755 H 1 UNK1 0.0245 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 12 15 1 14 13 14 1 15 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 5 26 1 26 13 27 1 27 13 28 1 28 14 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 @MOLECULE FDBD03109 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0013 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3253 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0013 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.1056 5 S -0.0257 0.1923 -2.6467 S.2 1 UNK1 -0.0282 6 S1 0.0233 -2.3834 -1.1782 S.3 1 UNK1 -0.1201 7 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0428 8 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0428 9 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0428 10 H3 0.0224 -0.0524 2.0836 H 1 UNK1 0.0428 11 H4 0.9065 -1.3468 1.3116 H 1 UNK1 0.0428 12 H5 -0.8406 -1.3706 1.3282 H 1 UNK1 0.0428 13 H6 0.0417 -2.8436 0.1015 H 1 UNK1 0.1088 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 6 13 1 @MOLECULE FDBD03110 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0301 2 N 0.0021 -0.0041 0.0020 N.2 1 UNK1 -0.2743 3 C1 0.5667 -0.6436 -0.9857 C.2 1 UNK1 0.1188 4 S 1.3050 0.2548 -2.3095 S.3 1 UNK1 -0.1172 5 S1 0.5905 -2.4054 -0.9954 S.3 1 UNK1 -0.1172 6 H -0.5187 1.8058 0.8904 H 1 UNK1 0.0473 7 H1 -0.5353 1.8153 -0.8568 H 1 UNK1 0.0473 8 H2 0.9860 1.8312 0.0026 H 1 UNK1 0.0473 9 H3 1.1647 1.5889 -2.0857 H 1 UNK1 0.1090 10 H4 -0.0338 -2.8733 0.1186 H 1 UNK1 0.1090 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 4 9 1 9 5 10 1 @MOLECULE FDBD03111 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0610 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0610 3 N -1.3723 -0.5112 0.0124 N.2 1 UNK1 -0.2691 4 C2 -1.8290 -1.1797 -1.0113 C.2 1 UNK1 0.1192 5 S -0.7925 -1.4723 -2.4058 S.3 1 UNK1 -0.1172 6 S1 -3.4821 -1.7896 -0.9988 S.3 1 UNK1 -0.1172 7 N1 1.3557 2.0329 0.0000 N.2 1 UNK1 -0.2691 8 C3 1.7929 2.7124 -1.0250 C.2 1 UNK1 0.1192 9 S2 0.7300 3.0199 -2.3962 S.3 1 UNK1 -0.1172 10 S3 3.4459 3.3223 -1.0375 S.3 1 UNK1 -0.1172 11 H -0.5195 1.8709 0.8907 H 1 UNK1 0.0527 12 H1 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0527 13 H2 0.5196 -0.3585 0.8689 H 1 UNK1 0.0527 14 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0527 15 H4 0.4277 -0.9122 -2.1892 H 1 UNK1 0.1090 16 H5 -4.0838 -1.4444 0.1710 H 1 UNK1 0.1090 17 H6 -0.4859 2.4573 -2.1624 H 1 UNK1 0.1090 18 H7 4.0698 2.9646 0.1168 H 1 UNK1 0.1090 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 6 1 7 7 8 2 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 6 16 1 16 9 17 1 17 10 18 1 @MOLECULE FDBD03112 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6893 0.6076 -5.4612 C.3 1 UNK1 0.0013 2 N -0.5569 0.2070 -4.0583 N.am 1 UNK1 -0.3245 3 C1 -0.7016 1.2044 -2.9950 C.3 1 UNK1 0.0013 4 C2 -0.3022 -1.0790 -3.7458 C.2 1 UNK1 0.1195 5 S -0.1332 -2.2445 -4.9884 S.2 1 UNK1 -0.0271 6 S1 -0.1475 -1.5471 -2.1063 S.3 1 UNK1 -0.0269 7 S2 0.2218 -3.5599 -2.3423 S.3 1 UNK1 -0.0242 8 C3 1.9650 -3.5234 -2.5963 C.2 1 UNK1 0.1330 9 N1 2.6029 -2.3828 -2.5876 N.2 1 UNK1 -0.2685 10 C4 4.0567 -2.3552 -2.7663 C.3 1 UNK1 0.0569 11 C5 4.5582 -0.9148 -2.6449 C.3 1 UNK1 0.0296 12 N2 6.0120 -0.8871 -2.8235 N.am 1 UNK1 -0.3305 13 C6 6.6769 0.2833 -2.7571 C.2 1 UNK1 0.1175 14 S3 5.8227 1.7377 -2.4641 S.2 1 UNK1 -0.0273 15 S4 8.3759 0.3156 -2.9658 S.3 1 UNK1 -0.0273 16 S5 8.7243 2.3345 -2.7513 S.3 1 UNK1 -0.0271 17 C7 8.8380 2.4370 -1.0461 C.2 1 UNK1 0.1195 18 S6 8.6576 1.0284 -0.0900 S.2 1 UNK1 -0.0271 19 N3 9.0696 3.6266 -0.4565 N.am 1 UNK1 -0.3245 20 C8 9.1669 3.7143 1.0027 C.3 1 UNK1 0.0013 21 C9 9.2240 4.8320 -1.2747 C.3 1 UNK1 0.0013 22 S7 2.8483 -5.0247 -2.8621 S.3 1 UNK1 -0.1162 23 H 0.2871 0.8969 -5.8501 H 1 UNK1 0.0428 24 H1 -1.0788 -0.2281 -6.0425 H 1 UNK1 0.0428 25 H2 -1.3745 1.4521 -5.5349 H 1 UNK1 0.0428 26 H3 -1.7465 1.2618 -2.6903 H 1 UNK1 0.0428 27 H4 -0.0893 0.9159 -2.1405 H 1 UNK1 0.0428 28 H5 -0.3764 2.1775 -3.3629 H 1 UNK1 0.0428 29 H6 4.5287 -2.9700 -1.9999 H 1 UNK1 0.0524 30 H7 4.3092 -2.7459 -3.7520 H 1 UNK1 0.0524 31 H8 4.0862 -0.2999 -3.4112 H 1 UNK1 0.0479 32 H9 4.3057 -0.5240 -1.6591 H 1 UNK1 0.0479 33 H10 6.4960 -1.7112 -2.9895 H 1 UNK1 0.1471 34 H11 10.2032 3.5675 1.3072 H 1 UNK1 0.0428 35 H12 8.8274 4.6967 1.3310 H 1 UNK1 0.0428 36 H13 8.5426 2.9441 1.4554 H 1 UNK1 0.0428 37 H14 9.1209 4.5717 -2.3281 H 1 UNK1 0.0428 38 H15 8.4564 5.5566 -1.0026 H 1 UNK1 0.0428 39 H16 10.2095 5.2646 -1.1020 H 1 UNK1 0.0428 40 H17 4.1321 -4.5088 -3.1334 H 1 UNK1 0.1091 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 3 26 1 8 3 27 1 9 3 28 1 10 4 5 2 11 4 6 1 12 6 7 1 13 7 8 1 14 8 9 2 15 8 22 1 16 9 10 1 17 10 11 1 18 10 29 1 19 10 30 1 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 1 24 12 33 1 25 13 14 2 26 13 15 1 27 15 16 1 28 16 17 1 29 17 18 2 30 17 19 1 31 19 20 1 32 19 21 1 33 20 34 1 34 20 35 1 35 20 36 1 36 21 37 1 37 21 38 1 38 21 39 1 39 22 40 1 @MOLECULE FDBD03113 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0013 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3245 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0013 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.1195 5 S -0.0257 0.1923 -2.6467 S.2 1 UNK1 -0.0271 6 S1 0.0233 -2.3834 -1.1782 S.3 1 UNK1 -0.0271 7 S2 0.0088 -2.7302 -3.2088 S.3 1 UNK1 -0.0271 8 C3 1.6838 -2.6126 -3.5424 C.2 1 UNK1 0.1195 9 S3 2.7877 -2.2823 -2.2762 S.2 1 UNK1 -0.0271 10 N1 2.1334 -2.7799 -4.8019 N.am 1 UNK1 -0.3245 11 C4 3.5668 -2.6792 -5.0875 C.3 1 UNK1 0.0013 12 C5 1.1888 -3.0625 -5.8854 C.3 1 UNK1 0.0013 13 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0428 14 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0428 15 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0428 16 H3 0.0224 -0.0524 2.0836 H 1 UNK1 0.0428 17 H4 0.9065 -1.3468 1.3116 H 1 UNK1 0.0428 18 H5 -0.8406 -1.3706 1.3282 H 1 UNK1 0.0428 19 H6 4.0971 -2.4700 -4.1820 H 1 UNK1 0.0428 20 H7 3.7359 -1.8902 -5.7902 H 1 UNK1 0.0428 21 H8 3.9143 -3.6038 -5.4989 H 1 UNK1 0.0428 22 H9 0.1947 -3.0990 -5.4914 H 1 UNK1 0.0428 23 H10 1.4301 -4.0042 -6.3324 H 1 UNK1 0.0428 24 H11 1.2517 -2.2907 -6.6238 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 10 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 11 19 1 19 11 20 1 20 11 21 1 21 12 22 1 22 12 23 1 23 12 24 1 @MOLECULE FDBD03114 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0013 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.3253 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0013 4 C2 0.0001 -0.6716 -1.1688 C.2 1 UNK1 0.1056 5 S -0.0257 0.1923 -2.6467 S.2 1 UNK1 -0.0282 6 S1 0.0233 -2.3834 -1.1782 S.3 1 UNK1 -0.1201 7 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0428 8 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0428 9 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0428 10 H3 0.0224 -0.0524 2.0836 H 1 UNK1 0.0428 11 H4 0.9065 -1.3468 1.3116 H 1 UNK1 0.0428 12 H5 -0.8406 -1.3706 1.3282 H 1 UNK1 0.0428 13 H6 0.0417 -2.8436 0.1015 H 1 UNK1 0.1088 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 6 13 1 @MOLECULE FDBD03115 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4648 0.0101 C.3 1 UNK1 -0.0407 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK1 0.2542 3 C1 0.6829 -0.5123 -1.1878 C.3 1 UNK1 0.0394 4 N1 0.6661 -1.9589 -1.2702 N.am 1 UNK1 -0.2839 5 C2 0.8556 -2.5442 -2.5998 C.3 1 UNK1 0.0063 6 C3 0.4965 -2.8097 -0.2619 C.2 1 UNK1 0.1174 7 S 0.6061 -4.4891 -0.5760 S.2 1 UNK1 -0.0276 8 S1 0.1645 -2.2771 1.3832 S.3 1 UNK1 -0.0531 9 C4 0.6249 -0.5304 1.2290 C.3 1 UNK1 0.0232 10 H -0.5206 1.8098 0.8893 H 1 UNK1 0.0778 11 H1 -0.5334 1.8193 -0.8579 H 1 UNK1 0.0778 12 H2 0.9861 1.8351 0.0048 H 1 UNK1 0.0778 13 H3 -0.9641 -0.3299 -0.0251 H 1 UNK1 0.2057 14 H4 1.7007 -0.1830 -1.1660 H 1 UNK1 0.1042 15 H5 0.1616 -0.1351 -2.0427 H 1 UNK1 0.1042 16 H6 0.9801 -1.7621 -3.3193 H 1 UNK1 0.0430 17 H7 -0.0011 -3.1317 -2.8563 H 1 UNK1 0.0430 18 H8 1.7262 -3.1663 -2.5949 H 1 UNK1 0.0430 19 H9 0.2713 0.0151 2.0789 H 1 UNK1 0.0942 20 H10 1.6889 -0.4285 1.1799 H 1 UNK1 0.0942 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBD03116 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0177 1.4563 0.0100 C.3 1 UNK1 0.1060 2 C1 1.4640 1.8468 -0.0020 C.3 1 UNK1 0.1742 3 N 2.1895 0.5299 -0.0160 N.ar 1 UNK1 -0.1540 4 C2 1.2450 -0.4454 -0.0122 C.ar 1 UNK1 0.3495 5 N1 0.0021 -0.0041 0.0020 N.2 1 UNK1 -0.2111 6 S 1.9952 -2.0624 -0.0281 S.2 1 UNK1 0.0448 7 S1 3.9405 -1.3601 -0.0429 S.2 1 UNK1 0.0324 8 C3 3.5153 0.2941 -0.0295 C.ar 1 UNK1 0.3019 9 S2 4.6792 1.5496 -0.0346 S.2 1 UNK1 0.0313 10 H -0.5012 1.8254 0.8903 H 1 UNK1 0.0574 11 H1 -0.5583 1.8655 -0.8178 H 1 UNK1 0.0574 12 H2 1.7156 2.4099 0.8723 H 1 UNK1 0.1051 13 H3 1.7192 2.4654 -0.8369 H 1 UNK1 0.1051 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 2 11 1 10 1 12 1 11 1 13 2 12 1 14 2 13 1 @MOLECULE FDBD03117 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.0956 -0.9726 2.2985 C.3 1 UNK1 -0.0035 2 C1 2.0443 -1.6631 3.1696 C.3 1 UNK1 0.0463 3 N 2.7153 -2.3048 4.2990 N.4 1 UNK1 0.2523 4 C2 1.7421 -2.9842 5.1716 C.3 1 UNK1 0.0298 5 C3 2.4770 -3.9025 6.1502 C.3 1 UNK1 -0.0113 6 S 0.8330 -1.7117 6.0892 S.3 1 UNK1 -0.0501 7 C4 0.4531 -0.6163 4.7641 C.2 1 UNK1 0.1181 8 S1 -0.7476 0.5802 5.0051 S.2 1 UNK1 -0.0276 9 N1 1.0622 -0.6812 3.5835 N.am 1 UNK1 -0.2770 10 C5 0.7040 0.3451 2.6013 C.3 1 UNK1 0.0340 11 C6 1.6399 1.5457 2.7538 C.3 1 UNK1 0.0340 12 N2 1.3141 2.2652 3.9877 N.am 1 UNK1 -0.2770 13 C7 0.3289 3.3227 3.8833 C.3 1 UNK1 0.0463 14 C8 -0.7495 2.8956 2.8854 C.3 1 UNK1 -0.0035 15 N3 -0.3083 3.6324 5.1622 N.4 1 UNK1 0.2523 16 C9 0.6920 4.0484 6.1606 C.3 1 UNK1 0.0298 17 C10 -0.0108 4.6653 7.3715 C.3 1 UNK1 -0.0113 18 S2 1.6151 2.5741 6.6723 S.3 1 UNK1 -0.0501 19 C11 1.9491 1.8776 5.0903 C.2 1 UNK1 0.1181 20 S3 3.1459 0.6600 4.9642 S.2 1 UNK1 -0.0276 21 H 2.6153 -0.4990 1.4679 H 1 UNK1 0.0302 22 H1 3.7945 -1.6990 1.9397 H 1 UNK1 0.0302 23 H2 3.6122 -0.2369 2.8787 H 1 UNK1 0.0302 24 H3 1.5258 -2.4269 2.6286 H 1 UNK1 0.1077 25 H4 3.2108 -1.5959 4.8397 H 1 UNK1 0.2045 26 H5 3.3694 -2.9991 3.9378 H 1 UNK1 0.2045 27 H6 1.0684 -3.5770 4.5888 H 1 UNK1 0.0976 28 H7 3.1556 -3.3237 6.7413 H 1 UNK1 0.0293 29 H8 3.0225 -4.6430 5.6034 H 1 UNK1 0.0293 30 H9 1.7668 -4.3830 6.7903 H 1 UNK1 0.0293 31 H10 -0.3063 0.6575 2.7642 H 1 UNK1 0.0481 32 H11 0.7982 -0.0574 1.6144 H 1 UNK1 0.0481 33 H12 1.5191 2.2008 1.9164 H 1 UNK1 0.0481 34 H13 2.6532 1.2048 2.7966 H 1 UNK1 0.0481 35 H14 0.8389 4.2050 3.5572 H 1 UNK1 0.1077 36 H15 -1.2370 2.0129 3.2432 H 1 UNK1 0.0302 37 H16 -0.2977 2.6939 1.9367 H 1 UNK1 0.0302 38 H17 -1.4678 3.6814 2.7785 H 1 UNK1 0.0302 39 H18 -0.7949 2.8030 5.5024 H 1 UNK1 0.2045 40 H19 -0.9665 4.3988 5.0213 H 1 UNK1 0.2045 41 H20 1.3548 4.7776 5.7435 H 1 UNK1 0.0976 42 H21 -0.6782 3.9474 7.8005 H 1 UNK1 0.0293 43 H22 -0.5648 5.5267 7.0618 H 1 UNK1 0.0293 44 H23 0.7190 4.9532 8.0991 H 1 UNK1 0.0293 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 19 1 14 12 13 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 19 20 2 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 @MOLECULE FDBD03118 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0978 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0280 4 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4582 5 C3 -1.5587 -1.6843 -0.5933 C.2 1 UNK1 0.3480 6 O1 -0.6359 -2.2814 -1.1156 O.2 1 UNK1 -0.2446 7 C4 -2.8642 -2.2341 -0.6208 C.2 1 UNK1 0.1622 8 C5 -3.0930 -3.4666 -1.2502 C.2 1 UNK1 0.0619 9 S -1.8607 -4.4321 -2.0314 S.3 1 UNK1 -0.1166 10 C6 -2.7950 -5.8491 -2.6180 C.3 1 UNK1 0.0082 11 C7 -4.2583 -5.7560 -2.2682 C.3 1 UNK1 0.0082 12 S1 -4.6495 -4.2583 -1.3580 S.3 1 UNK1 -0.1166 13 C8 -3.9386 -1.5389 -0.0127 C.2 1 UNK1 0.3480 14 O2 -5.0599 -2.0112 -0.0364 O.2 1 UNK1 -0.2446 15 O3 -3.7184 -0.3533 0.5927 O.3 1 UNK1 -0.4582 16 C9 -4.8474 0.2921 1.1851 C.3 1 UNK1 0.0978 17 C10 -4.9888 -0.1609 2.6396 C.3 1 UNK1 -0.0280 18 C11 -4.6495 1.8086 1.1401 C.3 1 UNK1 -0.0280 19 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0265 20 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0265 21 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0265 22 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0728 23 H4 0.2413 -0.1658 2.1218 H 1 UNK1 0.0265 24 H5 1.7459 -0.1405 1.2339 H 1 UNK1 0.0265 25 H6 0.7566 -1.5808 1.2356 H 1 UNK1 0.0265 26 H7 -2.3911 -6.7349 -2.1741 H 1 UNK1 0.0388 27 H8 -2.7151 -5.8742 -3.6847 H 1 UNK1 0.0388 28 H9 -4.5229 -6.6017 -1.6685 H 1 UNK1 0.0388 29 H10 -4.8123 -5.7361 -3.1834 H 1 UNK1 0.0388 30 H11 -5.7323 0.0316 0.6429 H 1 UNK1 0.0728 31 H12 -4.1039 0.0996 3.1819 H 1 UNK1 0.0265 32 H13 -5.1272 -1.2214 2.6710 H 1 UNK1 0.0265 33 H14 -5.8342 0.3224 3.0831 H 1 UNK1 0.0265 34 H15 -3.7646 2.0691 1.6823 H 1 UNK1 0.0265 35 H16 -5.4948 2.2919 1.5837 H 1 UNK1 0.0265 36 H17 -4.5507 2.1254 0.1229 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 7 13 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE FDBD03119 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3794 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1683 2.0935 0.0021 C.ar 1 UNK1 -0.0610 3 C2 2.3774 1.4294 -0.0134 C.ar 1 UNK1 -0.0496 4 C3 2.4035 0.0338 -0.0212 C.ar 1 UNK1 0.0384 5 C4 1.2043 -0.6806 -0.0131 C.ar 1 UNK1 -0.0496 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0610 7 C6 3.6953 -0.6845 -0.0384 C.2 1 UNK1 0.2633 8 O 4.7392 -0.0590 -0.0458 O.2 1 UNK1 -0.2685 9 N 3.7170 -2.0320 -0.0459 N.am 1 UNK1 -0.2015 10 N1 4.9414 -2.7128 -0.0622 N.2 1 UNK1 -0.1662 11 C7 4.9625 -4.0167 -0.0694 C.2 1 UNK1 0.1485 12 S 3.5417 -5.0377 -0.0678 S.3 1 UNK1 -0.0968 13 C8 4.2517 -6.6871 -0.0803 C.3 1 UNK1 0.0096 14 C9 5.7590 -6.6627 -0.0878 C.3 1 UNK1 0.0096 15 S1 6.4154 -4.9913 -0.0896 S.3 1 UNK1 -0.0968 16 H -0.9605 1.9041 0.0260 H 1 UNK1 0.0618 17 H1 1.1468 3.1733 0.0082 H 1 UNK1 0.0618 18 H2 3.3017 1.9880 -0.0200 H 1 UNK1 0.0625 19 H3 1.2175 -1.7605 -0.0191 H 1 UNK1 0.0625 20 H4 -0.9265 -0.5556 0.0086 H 1 UNK1 0.0618 21 H5 2.8850 -2.5306 -0.0400 H 1 UNK1 0.1776 22 H6 3.9114 -7.2249 0.8046 H 1 UNK1 0.0388 23 H7 3.9025 -7.2153 -0.9675 H 1 UNK1 0.0388 24 H8 6.1252 -7.1892 0.7936 H 1 UNK1 0.0388 25 H9 6.1162 -7.1795 -0.9785 H 1 UNK1 0.0388 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 19 1 12 6 20 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 21 1 17 10 11 2 18 11 15 1 19 11 12 1 20 12 13 1 21 13 14 1 22 13 22 1 23 13 23 1 24 14 15 1 25 14 24 1 26 14 25 1 @MOLECULE FDBD03120 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0190 1.5493 0.0106 C.1 1 UNK1 -0.0151 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK1 0.0076 3 S1 -0.0401 3.1027 0.0191 S.2 1 UNK1 0.0076 @BOND 1 1 2 2 2 1 3 2 @MOLECULE FDBD03121 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0021 -0.0041 0.0020 C.1 1 UNK1 0.1795 2 N 0.0175 -1.1399 -0.0042 N.1 1 UNK1 -0.1795 3 C1 -0.0166 1.3728 0.0096 C.1 1 UNK1 0.1795 4 N1 -0.0320 2.5087 0.0158 N.1 1 UNK1 -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBD03122 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0225 1.8097 0.0120 C.3 1 UNK1 -0.0078 2 S 0.0021 -0.0041 0.0020 S.3 1 UNK1 -0.0968 3 S1 0.9904 -0.4423 -1.7397 S.3 1 UNK1 -0.0968 4 C1 2.7352 -0.3630 -1.2499 C.3 1 UNK1 -0.0078 5 H -0.5233 2.1548 0.8923 H 1 UNK1 0.0349 6 H1 -0.5400 2.1642 -0.8549 H 1 UNK1 0.0349 7 H2 0.9813 2.1801 0.0044 H 1 UNK1 0.0349 8 H3 3.3534 -0.5789 -2.0962 H 1 UNK1 0.0349 9 H4 2.9223 -1.0811 -0.4791 H 1 UNK1 0.0349 10 H5 2.9592 0.6178 -0.8856 H 1 UNK1 0.0349 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBD03123 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0246 1.9617 0.0128 C.3 1 UNK1 -0.0084 2 Br 0.0021 -0.0041 0.0020 Br 1 UNK1 -0.0954 3 H 0.5197 2.3211 0.8610 H 1 UNK1 0.0346 4 H1 -1.0368 2.3044 0.0671 H 1 UNK1 0.0346 5 H2 0.4288 2.3295 -0.8839 H 1 UNK1 0.0346 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD03124 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0272 2.1577 0.0139 C.3 1 UNK1 -0.0120 2 I 0.0021 -0.0041 0.0020 I 1 UNK1 -0.0891 3 H -0.4908 2.5032 0.9143 H 1 UNK1 0.0337 4 H1 -0.5807 2.5116 -0.8307 H 1 UNK1 0.0337 5 H2 0.9753 2.5283 -0.0360 H 1 UNK1 0.0337 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD03125 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0211 1.7077 0.0114 C.2 1 UNK1 0.0922 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK1 -0.0366 3 S1 1.4497 2.5838 0.0021 S.3 1 UNK1 -0.1278 4 S2 -1.5589 2.5679 0.0234 S.3 1 UNK1 -0.0459 5 S3 -2.8615 0.9720 0.0209 S.3 1 UNK1 -0.1044 6 H 2.4953 1.7142 -0.0064 H 1 UNK1 0.1081 7 H1 -4.1415 1.4316 0.0295 H 1 UNK1 0.1143 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 4 5 1 5 3 6 1 6 5 7 1 @MOLECULE FDBD03126 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3795 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1683 2.0939 0.0021 C.ar 1 UNK1 -0.0610 3 C2 2.3774 1.4302 -0.0134 C.ar 1 UNK1 -0.0496 4 C3 2.4037 0.0340 -0.0211 C.ar 1 UNK1 0.0384 5 C4 1.2041 -0.6806 -0.0130 C.ar 1 UNK1 -0.0496 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0610 7 C6 3.6949 -0.6837 -0.0382 C.2 1 UNK1 0.2633 8 O 4.7376 -0.0588 -0.0456 O.2 1 UNK1 -0.2685 9 N 3.7167 -2.0313 -0.0456 N.am 1 UNK1 -0.2024 10 N1 4.9412 -2.7119 -0.0618 N.2 1 UNK1 -0.1802 11 C7 4.9626 -4.0314 -0.0690 C.2 1 UNK1 0.0820 12 C8 6.2434 -4.7430 -0.0799 C.2 1 UNK1 -0.0327 13 C9 6.2659 -6.0894 -0.0873 C.2 1 UNK1 -0.0311 14 C10 5.0082 -6.8435 -0.0840 C.2 1 UNK1 0.1026 15 N2 5.0295 -8.1591 -0.0908 N.2 1 UNK1 -0.0877 16 O1 6.2671 -8.8471 -0.1013 O.2 1 UNK1 -0.4088 17 C11 3.7267 -6.1307 -0.0727 C.2 1 UNK1 -0.0311 18 C12 3.7056 -4.7843 -0.0601 C.2 1 UNK1 -0.0327 19 H -0.9605 1.9042 0.0260 H 1 UNK1 0.0618 20 H1 1.1465 3.1737 0.0081 H 1 UNK1 0.0618 21 H2 3.3016 1.9890 -0.0199 H 1 UNK1 0.0625 22 H3 1.2173 -1.7605 -0.0189 H 1 UNK1 0.0625 23 H4 -0.9265 -0.5555 0.0086 H 1 UNK1 0.0618 24 H5 2.8847 -2.5299 -0.0397 H 1 UNK1 0.1776 25 H6 7.1696 -4.1875 -0.0823 H 1 UNK1 0.0640 26 H7 7.2100 -6.6138 -0.0960 H 1 UNK1 0.0640 27 H8 6.1817 -9.8103 -0.1057 H 1 UNK1 0.3278 28 H9 2.8001 -6.6855 -0.0702 H 1 UNK1 0.0640 29 H10 2.7618 -4.2592 -0.0518 H 1 UNK1 0.0640 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 24 1 17 10 11 2 18 11 18 1 19 11 12 1 20 12 13 2 21 12 25 1 22 13 14 1 23 13 26 1 24 14 15 2 25 14 17 1 26 15 16 1 27 16 27 1 28 17 18 2 29 17 28 1 30 18 29 1 @MOLECULE FDBD03127 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0226 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.2109 3 C2 0.6606 -0.5156 -1.2533 C.ar 1 UNK1 -0.0073 4 C3 -0.1006 -0.7699 -2.3788 C.ar 1 UNK1 -0.0557 5 C4 0.5035 -1.2391 -3.5302 C.ar 1 UNK1 -0.0614 6 C5 1.8689 -1.4535 -3.5563 C.ar 1 UNK1 -0.0617 7 C6 2.6302 -1.1983 -2.4311 C.ar 1 UNK1 -0.0614 8 C7 2.0268 -0.7250 -1.2810 C.ar 1 UNK1 -0.0557 9 C8 -1.4040 -0.5557 0.1312 C.2 1 UNK1 0.3124 10 O -2.3333 -0.3910 -0.6301 O.2 1 UNK1 -0.2666 11 N -1.3981 -1.2697 1.2765 N.am 1 UNK1 -0.0077 12 C9 -0.1595 -1.2252 1.8688 C.2 1 UNK1 0.4160 13 N1 0.6948 -0.5175 1.1945 N.2 1 UNK1 -0.0537 14 S 0.2281 -2.0411 3.3816 S.3 1 UNK1 0.1260 15 C10 1.9665 -1.5686 3.5570 C.3 1 UNK1 0.0318 16 N2 -2.5031 -1.9607 1.7906 N.pl3 1 UNK1 -0.2215 17 C11 -2.5627 -3.3529 1.6946 C.ar 1 UNK1 0.0484 18 C12 -1.5245 -4.0543 1.0948 C.ar 1 UNK1 -0.0393 19 C13 -1.5864 -5.4309 1.0019 C.ar 1 UNK1 -0.0600 20 C14 -2.6804 -6.1109 1.5049 C.ar 1 UNK1 -0.0616 21 C15 -3.7157 -5.4157 2.1026 C.ar 1 UNK1 -0.0600 22 C16 -3.6575 -4.0396 2.2039 C.ar 1 UNK1 -0.0393 23 H 0.9808 1.8966 -0.0815 H 1 UNK1 0.0262 24 H1 -0.4443 1.8717 0.9291 H 1 UNK1 0.0262 25 H2 -0.6071 1.8790 -0.8105 H 1 UNK1 0.0262 26 H3 -1.1199 -0.6095 -2.3595 H 1 UNK1 0.0621 27 H4 -0.0648 -1.4293 -4.3703 H 1 UNK1 0.0618 28 H5 2.3198 -1.8041 -4.4158 H 1 UNK1 0.0618 29 H6 3.6491 -1.3611 -2.4497 H 1 UNK1 0.0618 30 H7 2.5962 -0.5280 -0.4431 H 1 UNK1 0.0621 31 H8 2.3636 -1.9963 4.4538 H 1 UNK1 0.0382 32 H9 2.0431 -0.5025 3.6059 H 1 UNK1 0.0382 33 H10 2.5204 -1.9277 2.7149 H 1 UNK1 0.0382 34 H11 -3.2376 -1.4650 2.2195 H 1 UNK1 0.1742 35 H12 -0.7079 -3.5474 0.7190 H 1 UNK1 0.0636 36 H13 -0.8153 -5.9526 0.5566 H 1 UNK1 0.0618 37 H14 -2.7243 -7.1395 1.4341 H 1 UNK1 0.0618 38 H15 -4.5327 -5.9257 2.4733 H 1 UNK1 0.0618 39 H16 -4.4265 -3.5220 2.6575 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 2 9 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 9 11 am 13 11 12 1 14 11 16 1 15 12 13 2 16 12 14 1 17 14 15 1 18 16 17 1 19 17 22 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 1 23 1 26 1 24 1 27 1 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 @MOLECULE FDBD03128 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5259 1.8069 -0.9312 C.3 1 UNK1 -0.0653 2 C1 -0.2474 0.3468 -0.5685 C.3 1 UNK1 -0.0559 3 C2 0.3509 -0.3740 -1.7782 C.3 1 UNK1 -0.0514 4 C3 0.6294 -1.8341 -1.4155 C.3 1 UNK1 -0.0244 5 C4 1.3429 -2.5219 -2.5810 C.3 1 UNK1 0.1409 6 C5 1.4955 -3.9559 -2.2855 C.1 1 UNK1 0.0803 7 N 1.6132 -5.0625 -2.0574 N.1 1 UNK1 -0.1954 8 C6 0.5175 -2.3493 -3.8577 C.3 1 UNK1 0.1742 9 N1 -0.8043 -2.9525 -3.6698 N.4 1 UNK1 -0.1858 10 C7 -1.1512 -4.2490 -3.9391 C.3 1 UNK1 0.1887 11 C8 -2.4538 -4.3775 -3.6227 C.3 1 UNK1 0.0703 12 N2 -2.8905 -3.1919 -3.1725 N.4 1 UNK1 -0.3096 13 C9 -1.9066 -2.3348 -3.1932 C.3 1 UNK1 0.2454 14 C10 2.7026 -1.9015 -2.7743 C.3 1 UNK1 -0.0215 15 C11 3.1659 -0.9582 -1.8762 C.3 1 UNK1 -0.0569 16 C12 4.4131 -0.3891 -2.0534 C.3 1 UNK1 -0.0615 17 C13 5.1972 -0.7635 -3.1285 C.3 1 UNK1 -0.0617 18 C14 4.7344 -1.7074 -4.0261 C.3 1 UNK1 -0.0615 19 C15 3.4889 -2.2797 -3.8464 C.3 1 UNK1 -0.0569 20 H -0.9443 2.3110 -0.0852 H 1 UNK1 0.0230 21 H1 -1.2167 1.8461 -1.7474 H 1 UNK1 0.0230 22 H2 0.3886 2.2847 -1.2147 H 1 UNK1 0.0230 23 H3 -1.1619 -0.1310 -0.2850 H 1 UNK1 0.0263 24 H4 0.4434 0.3076 0.2477 H 1 UNK1 0.0263 25 H5 1.2654 0.1038 -2.0617 H 1 UNK1 0.0266 26 H6 -0.3399 -0.3348 -2.5944 H 1 UNK1 0.0266 27 H7 -0.2952 -2.3351 -1.2177 H 1 UNK1 0.0286 28 H8 1.2497 -1.8732 -0.5445 H 1 UNK1 0.0286 29 H9 1.0165 -2.8304 -4.6728 H 1 UNK1 0.1051 30 H10 0.4067 -1.3070 -4.0726 H 1 UNK1 0.1051 31 H11 -0.5333 -4.9862 -4.3128 H 1 UNK1 0.1392 32 H12 -3.0173 -5.2375 -3.7111 H 1 UNK1 0.0869 33 H13 -3.8084 -2.9987 -2.8736 H 1 UNK1 0.1705 34 H14 -1.9618 -1.3484 -2.8948 H 1 UNK1 0.1598 35 H15 2.5806 -0.6789 -1.0734 H 1 UNK1 0.0621 36 H16 4.7588 0.3153 -1.3831 H 1 UNK1 0.0618 37 H17 6.1282 -0.3383 -3.2610 H 1 UNK1 0.0618 38 H18 5.3186 -1.9848 -4.8303 H 1 UNK1 0.0618 39 H19 3.1461 -2.9893 -4.5127 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 8 1 7 5 14 1 8 6 7 3 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 14 19 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 @MOLECULE FDBD03129 62 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0533 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0531 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 -0.0531 6 C5 -2.8272 -4.1229 0.0069 C.3 1 UNK1 -0.0531 7 C6 -4.2626 -4.6525 0.0178 C.3 1 UNK1 -0.0531 8 C7 -4.2418 -6.1823 0.0094 C.3 1 UNK1 -0.0531 9 C8 -5.6772 -6.7119 0.0202 C.3 1 UNK1 -0.0531 10 C9 -5.6565 -8.2417 0.0118 C.3 1 UNK1 -0.0531 11 C10 -7.0918 -8.7713 0.0227 C.3 1 UNK1 -0.0531 12 C11 -7.0711 -10.3012 0.0143 C.3 1 UNK1 -0.0531 13 C12 -8.5065 -10.8307 0.0251 C.3 1 UNK1 -0.0531 14 C13 -8.4857 -12.3606 0.0167 C.3 1 UNK1 -0.0530 15 C14 -9.9211 -12.8902 0.0276 C.3 1 UNK1 -0.0525 16 C15 -9.9004 -14.4200 0.0191 C.3 1 UNK1 -0.0421 17 C16 -11.3358 -14.9496 0.0300 C.3 1 UNK1 0.0503 18 C17 -11.3153 -16.4564 0.0217 C.2 1 UNK1 0.2811 19 N -10.2269 -17.1346 0.0131 N.2 1 UNK1 -0.0841 20 C18 -10.5260 -18.5736 0.0067 C.3 1 UNK1 0.1671 21 C19 -12.0671 -18.6300 0.0133 C.3 1 UNK1 0.1194 22 N1 -12.4520 -17.2083 0.0285 N.pl3 1 UNK1 -0.2337 23 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 24 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 25 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 26 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 27 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 28 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0265 29 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0265 30 H7 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0265 31 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0265 32 H9 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0265 33 H10 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0265 34 H11 -2.3097 -4.4774 0.8737 H 1 UNK1 0.0265 35 H12 -2.3264 -4.4680 -0.8735 H 1 UNK1 0.0265 36 H13 -4.7801 -4.2981 -0.8491 H 1 UNK1 0.0265 37 H14 -4.7634 -4.3074 0.8981 H 1 UNK1 0.0265 38 H15 -3.7243 -6.5367 0.8763 H 1 UNK1 0.0265 39 H16 -3.7409 -6.5274 -0.8709 H 1 UNK1 0.0265 40 H17 -6.1947 -6.3574 -0.8467 H 1 UNK1 0.0265 41 H18 -6.1780 -6.3668 0.9005 H 1 UNK1 0.0265 42 H19 -5.1390 -8.5961 0.8786 H 1 UNK1 0.0265 43 H20 -5.1557 -8.5868 -0.8686 H 1 UNK1 0.0265 44 H21 -7.6093 -8.4169 -0.8441 H 1 UNK1 0.0265 45 H22 -7.5926 -8.4262 0.9031 H 1 UNK1 0.0265 46 H23 -6.5536 -10.6557 0.8812 H 1 UNK1 0.0265 47 H24 -6.5702 -10.6463 -0.8660 H 1 UNK1 0.0265 48 H25 -9.0240 -10.4762 -0.8418 H 1 UNK1 0.0265 49 H26 -9.0074 -10.4856 0.9054 H 1 UNK1 0.0265 50 H27 -7.9682 -12.7150 0.8836 H 1 UNK1 0.0265 51 H28 -7.9849 -12.7057 -0.8636 H 1 UNK1 0.0265 52 H29 -10.4386 -12.5357 -0.8392 H 1 UNK1 0.0265 53 H30 -10.4219 -12.5452 0.9080 H 1 UNK1 0.0265 54 H31 -9.3829 -14.7745 0.8859 H 1 UNK1 0.0271 55 H32 -9.3996 -14.7650 -0.8613 H 1 UNK1 0.0271 56 H33 -11.8533 -14.5952 -0.8368 H 1 UNK1 0.0387 57 H34 -11.8366 -14.6045 0.9103 H 1 UNK1 0.0387 58 H35 -10.1235 -19.0503 0.8760 H 1 UNK1 0.0829 59 H36 -10.0973 -19.0813 -0.8320 H 1 UNK1 0.0829 60 H37 -12.4295 -19.1356 0.8839 H 1 UNK1 0.0765 61 H38 -12.4724 -19.1671 -0.8186 H 1 UNK1 0.0765 62 H39 -13.3730 -16.8606 0.0414 H 1 UNK1 0.2911 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 22 1 19 18 19 2 20 19 20 1 21 20 21 1 22 21 22 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 5 32 1 33 5 33 1 34 6 34 1 35 6 35 1 36 7 36 1 37 7 37 1 38 8 38 1 39 8 39 1 40 9 40 1 41 9 41 1 42 10 42 1 43 10 43 1 44 11 44 1 45 11 45 1 46 12 46 1 47 12 47 1 48 13 48 1 49 13 49 1 50 14 50 1 51 14 51 1 52 15 52 1 53 15 53 1 54 16 54 1 55 16 55 1 56 17 56 1 57 17 57 1 58 20 58 1 59 20 59 1 60 21 60 1 61 21 61 1 62 22 62 1 @MOLECULE FDBD03130 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0168 1.3899 0.0097 C.3 1 UNK1 -0.0312 2 C1 1.1419 2.1064 0.0025 C.3 1 UNK1 -0.0026 3 C2 2.3723 1.4337 -0.0128 C.3 1 UNK1 0.0370 4 C3 2.3926 0.0155 -0.0206 C.3 1 UNK1 0.1290 5 C4 1.1804 -0.6899 -0.0128 C.3 1 UNK1 0.0194 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0397 7 Cl -1.4969 -0.8797 0.0122 Cl 1 UNK1 -0.1215 8 N 3.5755 -0.6148 -0.0347 N.4 1 UNK1 0.5365 9 O 3.6266 -2.0299 -0.0432 O.3 1 UNK1 -0.2580 10 N1 4.6664 0.0719 -0.0410 N.3 1 UNK1 -0.0828 11 C6 4.6636 1.4050 -0.0339 C.3 1 UNK1 0.2792 12 N2 3.5387 2.0935 -0.0200 N.4 1 UNK1 0.2999 13 N3 5.8791 2.0879 -0.0409 N.4 1 UNK1 -0.1257 14 C7 7.1311 1.5259 -0.0604 C.3 1 UNK1 0.1956 15 C8 8.0140 2.5417 -0.0604 C.3 1 UNK1 0.0706 16 N4 7.3278 3.6945 -0.0415 N.4 1 UNK1 -0.3094 17 C9 6.0489 3.4373 -0.0357 C.3 1 UNK1 0.2514 18 H -0.5501 1.6823 0.8901 H 1 UNK1 0.0281 19 H1 -0.4454 1.6252 -0.9420 H 1 UNK1 0.0281 20 H2 1.1337 2.7193 0.8796 H 1 UNK1 0.0322 21 H3 1.1196 2.6086 -0.9420 H 1 UNK1 0.0322 22 H4 2.1002 2.4685 -0.0142 H 1 UNK1 0.0912 23 H5 2.2390 -1.0432 -0.0421 H 1 UNK1 0.0987 24 H6 1.1886 -1.3123 0.8575 H 1 UNK1 0.0338 25 H7 1.1714 -1.1822 -0.9628 H 1 UNK1 0.0338 26 H8 0.9255 0.5350 -0.0372 H 1 UNK1 0.0467 27 H9 2.7244 -2.3861 -0.0368 H 1 UNK1 0.2786 28 H10 5.1746 -0.2078 -0.8800 H 1 UNK1 0.1946 29 H11 3.7310 0.8805 -0.0424 H 1 UNK1 0.1965 30 H12 3.5565 2.6779 0.8158 H 1 UNK1 0.2109 31 H13 3.5388 2.5796 -0.9167 H 1 UNK1 0.2109 32 H14 7.3529 0.5181 -0.0727 H 1 UNK1 0.1395 33 H15 9.0418 2.4497 -0.0728 H 1 UNK1 0.0869 34 H16 7.7272 4.5943 -0.0333 H 1 UNK1 0.1705 35 H17 5.2929 4.1398 -0.0284 H 1 UNK1 0.1600 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 8 9 1 11 8 10 1 12 10 11 1 13 11 12 1 14 11 13 1 15 13 17 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 1 18 1 21 1 19 1 22 2 20 1 23 2 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 @MOLECULE FDBD03132 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK1 0.1296 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK1 -0.1840 3 S -0.0379 2.9416 0.0182 S.3 1 UNK1 -0.0637 4 H -0.7924 3.3790 1.0618 H 1 UNK1 0.1181 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBD03138 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0127 1.0858 0.0080 C.3 1 UNK1 -0.0632 2 C1 -0.7526 1.5926 -1.2316 C.3 1 UNK1 -0.0323 3 C2 -2.1880 1.0631 -1.2207 C.3 1 UNK1 0.0474 4 O -2.8791 1.5364 -2.3785 O.3 1 UNK1 -0.3800 5 C3 -4.2360 1.0969 -2.4656 C.3 1 UNK1 0.0448 6 C4 -4.8741 1.6606 -3.7369 C.3 1 UNK1 -0.0416 7 H 0.9912 1.4561 0.0004 H 1 UNK1 0.0230 8 H1 0.0017 0.0159 0.0022 H 1 UNK1 0.0230 9 H2 -0.5135 1.4310 0.8883 H 1 UNK1 0.0230 10 H3 -0.2518 1.2474 -2.1119 H 1 UNK1 0.0285 11 H4 -0.7670 2.6625 -1.2258 H 1 UNK1 0.0285 12 H5 -2.6888 1.4083 -0.3404 H 1 UNK1 0.0560 13 H6 -2.1736 -0.0068 -1.2265 H 1 UNK1 0.0560 14 H7 -4.7785 1.4428 -1.6107 H 1 UNK1 0.0557 15 H8 -4.2633 0.0277 -2.4967 H 1 UNK1 0.0557 16 H9 -4.8468 2.7298 -3.7058 H 1 UNK1 0.0252 17 H10 -5.8901 1.3315 -3.8021 H 1 UNK1 0.0252 18 H11 -4.3316 1.3147 -4.5918 H 1 UNK1 0.0252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBD03139 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0252 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0387 3 O 0.0203 -0.6138 1.0450 O.co2 1 UNK1 -0.5501 4 O1 0.0001 -0.6689 -1.1641 O.co2 1 UNK1 -0.5501 5 H -0.0136 1.8540 1.0210 H 1 UNK1 0.0289 6 H1 -0.9016 1.8502 -0.4838 H 1 UNK1 0.0289 7 H2 0.8454 1.8741 -0.5004 H 1 UNK1 0.0289 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBD03142 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0709 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0869 3 C2 -1.4266 -0.5342 0.1385 C.3 1 UNK1 0.0189 4 S -1.3899 -2.3426 0.2772 S.3 1 UNK1 -0.1756 5 O 0.5662 -0.4660 -1.2270 O.3 1 UNK1 -0.3887 6 O1 1.3220 2.0204 0.0003 O.3 1 UNK1 -0.3924 7 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0583 8 H1 -0.5362 1.8803 -0.8565 H 1 UNK1 0.0583 9 H2 0.5934 -0.3574 0.8208 H 1 UNK1 0.0624 10 H3 -1.9949 -0.2541 -0.7238 H 1 UNK1 0.0400 11 H4 -1.8791 -0.1184 1.0144 H 1 UNK1 0.0400 12 H5 -0.8147 -2.8711 -0.8361 H 1 UNK1 0.1017 13 H6 0.0302 -0.1458 -1.9693 H 1 UNK1 0.2099 14 H7 1.7911 1.6990 0.7862 H 1 UNK1 0.2095 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 6 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 @MOLECULE FDBD03144 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0397 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0503 3 C2 0.0057 -0.6887 -1.1989 C.ar 1 UNK1 -0.0570 4 C3 0.0245 -2.0709 -1.2065 C.ar 1 UNK1 -0.0348 5 C4 0.0400 -2.7685 -0.0132 C.ar 1 UNK1 0.1085 6 C5 0.0373 -2.0839 1.1877 C.ar 1 UNK1 -0.0348 7 C6 0.0229 -0.7016 1.1953 C.ar 1 UNK1 -0.0570 8 S 0.0628 -4.5303 -0.0229 S.O2 1 UNK1 0.0723 9 O -0.4695 -4.9453 1.2276 O.2 1 UNK1 -0.1500 10 O1 -0.4834 -4.9318 -1.2718 O.2 1 UNK1 -0.1500 11 N 1.6507 -5.0000 -0.0343 N.pl3 1 UNK1 -0.2163 12 C7 1.9773 -6.3580 -0.0434 C.ar 1 UNK1 0.0480 13 C8 0.9712 -7.3158 -0.0489 C.ar 1 UNK1 -0.0393 14 C9 1.2976 -8.6577 -0.0584 C.ar 1 UNK1 -0.0600 15 C10 2.6242 -9.0483 -0.0621 C.ar 1 UNK1 -0.0616 16 C11 3.6281 -8.0973 -0.0568 C.ar 1 UNK1 -0.0600 17 C12 3.3088 -6.7537 -0.0530 C.ar 1 UNK1 -0.0393 18 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0278 19 H1 -0.8993 1.8503 -0.4880 H 1 UNK1 0.0278 20 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0278 21 H3 -0.0056 -0.1679 -2.0898 H 1 UNK1 0.0621 22 H4 0.0270 -2.5820 -2.1031 H 1 UNK1 0.0637 23 H5 0.0460 -2.6047 2.0786 H 1 UNK1 0.0637 24 H6 0.0277 -0.1904 2.0918 H 1 UNK1 0.0621 25 H7 2.3646 -4.3220 -0.0347 H 1 UNK1 0.1737 26 H8 -0.0190 -7.0250 -0.0459 H 1 UNK1 0.0636 27 H9 0.5507 -9.3698 -0.0627 H 1 UNK1 0.0618 28 H10 2.8655 -10.0517 -0.0688 H 1 UNK1 0.0618 29 H11 4.6171 -8.3920 -0.0557 H 1 UNK1 0.0618 30 H12 4.0585 -6.0445 -0.0573 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 2 10 8 10 2 11 8 11 1 12 11 12 1 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 11 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 @MOLECULE FDBD03146 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0127 1.0858 0.0080 C.3 1 UNK1 -0.0416 2 C1 -0.7526 1.5926 -1.2316 C.3 1 UNK1 0.0445 3 O -0.7720 3.0215 -1.2237 O.3 1 UNK1 -0.3832 4 C2 -1.4433 3.5998 -2.3449 C.3 1 UNK1 0.0364 5 H 0.0018 0.0159 0.0021 H 1 UNK1 0.0252 6 H1 -0.5136 1.4309 0.8883 H 1 UNK1 0.0252 7 H2 0.9911 1.4562 0.0005 H 1 UNK1 0.0252 8 H3 -1.7564 1.2222 -1.2241 H 1 UNK1 0.0557 9 H4 -0.2517 1.2475 -2.1119 H 1 UNK1 0.0557 10 H5 -1.4149 4.6665 -2.2663 H 1 UNK1 0.0523 11 H6 -2.4612 3.2703 -2.3600 H 1 UNK1 0.0523 12 H7 -0.9565 3.2956 -3.2479 H 1 UNK1 0.0523 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBD03150 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0168 1.3878 0.0097 C.ar 1 UNK1 -0.0576 2 C1 1.1418 2.1039 0.0025 C.ar 1 UNK1 -0.0523 3 C2 2.3751 1.4328 -0.0129 C.ar 1 UNK1 0.0040 4 C3 3.5933 2.1384 -0.0202 C.ar 1 UNK1 -0.0510 5 C4 4.7543 1.4193 -0.0348 C.ar 1 UNK1 -0.0430 6 C5 4.7094 0.0266 -0.0421 C.ar 1 UNK1 0.0284 7 N 3.5730 -0.6267 -0.0357 N.ar 1 UNK1 -0.2513 8 C6 2.4020 0.0165 -0.0209 C.ar 1 UNK1 0.1122 9 C7 1.1823 -0.6917 -0.0135 C.ar 1 UNK1 0.1427 10 C8 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0180 11 O 1.1812 -2.0501 -0.0221 O.3 1 UNK1 -0.5046 12 H -0.9215 1.8842 0.0210 H 1 UNK1 0.0619 13 H1 1.1133 3.1355 0.0083 H 1 UNK1 0.0624 14 H2 3.6086 3.1703 -0.0147 H 1 UNK1 0.0625 15 H3 5.6639 1.9068 -0.0404 H 1 UNK1 0.0633 16 H4 5.5942 -0.5045 -0.0528 H 1 UNK1 0.0830 17 H5 -0.8891 -0.5244 0.0081 H 1 UNK1 0.0655 18 H6 1.9923 -2.5192 -0.0327 H 1 UNK1 0.2922 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 13 1 12 1 14 2 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBD03157 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0166 1.3729 0.0096 C.ar 1 UNK1 -0.0611 2 C1 1.1700 2.0904 0.0021 C.ar 1 UNK1 -0.0607 3 C2 2.3830 1.4347 -0.0130 C.ar 1 UNK1 -0.0479 4 C3 2.4236 0.0448 -0.0213 C.ar 1 UNK1 0.0136 5 C4 1.2231 -0.6850 -0.0138 C.ar 1 UNK1 0.0105 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0519 7 C6 1.2506 -2.1571 -0.0230 C.2 1 UNK1 0.0727 8 O 2.3142 -2.7449 -0.0371 O.co2 1 UNK1 -0.5446 9 O1 0.0963 -2.8528 -0.0157 O.co2 1 UNK1 -0.5446 10 S 3.9717 -0.7964 -0.0418 S.3 1 UNK1 -0.1420 11 H -0.9189 1.8737 0.0209 H 1 UNK1 0.0618 12 H1 1.1451 3.1221 0.0079 H 1 UNK1 0.0618 13 H2 3.2616 1.9761 -0.0181 H 1 UNK1 0.0629 14 H3 -0.8842 -0.5328 0.0080 H 1 UNK1 0.0624 15 H4 4.9822 0.1138 -0.0463 H 1 UNK1 0.1071 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 5 7 1 9 7 8 ar 10 7 9 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 6 14 1 15 10 15 1 @MOLECULE FDBD03159 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0533 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK1 -0.0531 5 C4 1.4551 -2.5207 -2.5240 C.3 1 UNK1 -0.0531 6 C5 1.4758 -4.0506 -2.5324 C.3 1 UNK1 -0.0531 7 C6 2.1920 -4.5440 -3.7912 C.3 1 UNK1 -0.0531 8 C7 2.2127 -6.0738 -3.7996 C.3 1 UNK1 -0.0531 9 C8 2.9289 -6.5673 -5.0584 C.3 1 UNK1 -0.0529 10 C9 2.9496 -8.0971 -5.0668 C.3 1 UNK1 -0.0483 11 C10 3.6658 -8.5905 -6.3257 C.3 1 UNK1 -0.0125 12 C11 3.6865 -10.1203 -6.3341 C.3 1 UNK1 -0.0317 13 N 4.3741 -10.5941 -7.5427 N.4 1 UNK1 0.2389 14 C12 5.7986 -10.2317 -7.5147 C.3 1 UNK1 -0.0052 15 C13 6.4621 -10.6906 -8.8159 C.3 1 UNK1 0.0961 16 C14 7.9608 -10.3883 -8.7594 C.3 1 UNK1 -0.0337 17 O 6.2644 -12.0981 -8.9753 O.3 1 UNK1 -0.3634 18 C15 4.8883 -12.4862 -9.0073 C.3 1 UNK1 0.0961 19 C16 4.7895 -14.0068 -9.1452 C.3 1 UNK1 -0.0337 20 C17 4.2089 -12.0455 -7.7081 C.3 1 UNK1 -0.0052 21 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 23 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 25 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0263 26 H5 1.7220 -0.1271 -1.2644 H 1 UNK1 0.0265 27 H6 0.2006 -0.1431 -2.1236 H 1 UNK1 0.0265 28 H7 -0.2648 -2.3977 -1.2576 H 1 UNK1 0.0265 29 H8 1.2566 -2.3817 -0.3984 H 1 UNK1 0.0265 30 H9 2.4589 -2.1504 -2.5316 H 1 UNK1 0.0265 31 H10 0.9376 -2.1662 -3.3909 H 1 UNK1 0.0265 32 H11 0.4720 -4.4209 -2.5249 H 1 UNK1 0.0265 33 H12 1.9932 -4.4051 -1.6655 H 1 UNK1 0.0265 34 H13 3.1958 -4.1737 -3.7987 H 1 UNK1 0.0265 35 H14 1.6746 -4.1895 -4.6581 H 1 UNK1 0.0265 36 H15 1.2089 -6.4441 -3.7920 H 1 UNK1 0.0265 37 H16 2.7302 -6.4283 -2.9327 H 1 UNK1 0.0265 38 H17 3.9327 -6.1970 -5.0660 H 1 UNK1 0.0265 39 H18 2.4114 -6.2128 -5.9253 H 1 UNK1 0.0265 40 H19 1.9458 -8.4674 -5.0592 H 1 UNK1 0.0267 41 H20 3.4671 -8.4516 -4.1999 H 1 UNK1 0.0267 42 H21 4.6696 -8.2202 -6.3333 H 1 UNK1 0.0317 43 H22 3.1483 -8.2360 -7.1926 H 1 UNK1 0.0317 44 H23 2.6827 -10.4906 -6.3265 H 1 UNK1 0.0814 45 H24 4.2040 -10.4748 -5.4672 H 1 UNK1 0.0814 46 H25 3.9462 -10.1335 -8.3459 H 1 UNK1 0.2035 47 H26 6.2730 -10.7100 -6.6834 H 1 UNK1 0.0840 48 H27 5.8971 -9.1708 -7.4164 H 1 UNK1 0.0840 49 H28 6.0266 -10.1709 -9.6437 H 1 UNK1 0.0647 50 H29 8.3984 -10.9071 -7.9322 H 1 UNK1 0.0256 51 H30 8.1080 -9.3354 -8.6383 H 1 UNK1 0.0256 52 H31 8.4242 -10.7110 -9.6682 H 1 UNK1 0.0256 53 H32 4.4038 -12.0223 -9.8409 H 1 UNK1 0.0647 54 H33 5.2735 -14.4727 -8.3124 H 1 UNK1 0.0256 55 H34 5.2661 -14.3144 -10.0525 H 1 UNK1 0.0256 56 H35 3.7598 -14.2968 -9.1672 H 1 UNK1 0.0256 57 H36 3.1667 -12.2842 -7.7507 H 1 UNK1 0.0840 58 H37 4.6552 -12.5542 -6.8793 H 1 UNK1 0.0840 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 20 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 10 41 1 42 11 42 1 43 11 43 1 44 12 44 1 45 12 45 1 46 13 46 1 47 14 47 1 48 14 48 1 49 15 49 1 50 16 50 1 51 16 51 1 52 16 52 1 53 18 53 1 54 19 54 1 55 19 55 1 56 19 56 1 57 20 57 1 58 20 58 1 @MOLECULE FDBD03160 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0533 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0531 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 -0.0531 6 C5 -2.8272 -4.1229 0.0069 C.3 1 UNK1 -0.0531 7 C6 -4.2626 -4.6525 0.0178 C.3 1 UNK1 -0.0531 8 C7 -4.2418 -6.1823 0.0094 C.3 1 UNK1 -0.0531 9 C8 -5.6772 -6.7119 0.0202 C.3 1 UNK1 -0.0530 10 C9 -5.6565 -8.2417 0.0118 C.3 1 UNK1 -0.0528 11 C10 -7.0918 -8.7713 0.0227 C.3 1 UNK1 -0.0491 12 C11 -7.0711 -10.3012 0.0143 C.3 1 UNK1 -0.0277 13 C12 -8.4849 -10.8228 0.0250 C.ar 1 UNK1 -0.0472 14 C13 -9.1239 -11.0631 1.2270 C.ar 1 UNK1 -0.0568 15 C14 -10.4207 -11.5416 1.2368 C.ar 1 UNK1 -0.0376 16 C15 -11.0788 -11.7793 0.0446 C.ar 1 UNK1 0.0766 17 C16 -10.4401 -11.5381 -1.1574 C.ar 1 UNK1 -0.0376 18 C17 -9.1448 -11.0556 -1.1672 C.ar 1 UNK1 -0.0568 19 S -12.7314 -12.3903 0.0571 S.3 1 UNK1 -0.0512 20 O -12.9292 -13.0380 -1.1921 O.2 1 UNK1 -0.1803 21 O1 -12.9088 -13.0421 1.3073 O.2 1 UNK1 -0.1803 22 O2 -13.6581 -11.1829 0.0666 O.3 1 UNK1 -0.7202 23 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 24 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 25 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 26 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 27 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 28 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0265 29 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0265 30 H7 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0265 31 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0265 32 H9 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0265 33 H10 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0265 34 H11 -2.3097 -4.4774 0.8737 H 1 UNK1 0.0265 35 H12 -2.3264 -4.4680 -0.8735 H 1 UNK1 0.0265 36 H13 -4.7801 -4.2981 -0.8491 H 1 UNK1 0.0265 37 H14 -4.7634 -4.3074 0.8981 H 1 UNK1 0.0265 38 H15 -3.7243 -6.5367 0.8763 H 1 UNK1 0.0265 39 H16 -3.7409 -6.5274 -0.8709 H 1 UNK1 0.0265 40 H17 -6.1947 -6.3574 -0.8467 H 1 UNK1 0.0265 41 H18 -6.1780 -6.3668 0.9005 H 1 UNK1 0.0265 42 H19 -5.1390 -8.5961 0.8786 H 1 UNK1 0.0265 43 H20 -5.1557 -8.5868 -0.8686 H 1 UNK1 0.0265 44 H21 -7.6093 -8.4169 -0.8441 H 1 UNK1 0.0268 45 H22 -7.5926 -8.4262 0.9031 H 1 UNK1 0.0268 46 H23 -6.5536 -10.6557 0.8812 H 1 UNK1 0.0313 47 H24 -6.5703 -10.6463 -0.8660 H 1 UNK1 0.0313 48 H25 -8.6328 -10.8853 2.1171 H 1 UNK1 0.0621 49 H26 -10.8976 -11.7214 2.1342 H 1 UNK1 0.0636 50 H27 -10.9304 -11.7183 -2.0475 H 1 UNK1 0.0636 51 H28 -8.6704 -10.8692 -2.0645 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 18 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 19 20 2 21 19 21 2 22 19 22 1 23 1 23 1 24 1 24 1 25 1 25 1 26 2 26 1 27 2 27 1 28 3 28 1 29 3 29 1 30 4 30 1 31 4 31 1 32 5 32 1 33 5 33 1 34 6 34 1 35 6 35 1 36 7 36 1 37 7 37 1 38 8 38 1 39 8 39 1 40 9 40 1 41 9 41 1 42 10 42 1 43 10 43 1 44 11 44 1 45 11 45 1 46 12 46 1 47 12 47 1 48 14 48 1 49 15 49 1 50 17 50 1 51 18 51 1 @MOLECULE FDBD03161 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0365 1.3501 0.0564 C.3 1 UNK1 0.0790 2 O 0.0420 -0.0787 0.0338 O.3 1 UNK1 -0.4915 3 C1 -1.1658 -0.7003 0.0371 C.ar 1 UNK1 0.1615 4 C2 -2.3321 0.0526 0.0559 C.ar 1 UNK1 -0.0157 5 C3 -3.5599 -0.5731 0.0594 C.ar 1 UNK1 -0.0503 6 C4 -3.6331 -1.9685 0.0438 C.ar 1 UNK1 -0.0135 7 C5 -2.4591 -2.7264 0.0249 C.ar 1 UNK1 -0.0086 8 C6 -1.2316 -2.0926 0.0158 C.ar 1 UNK1 0.1621 9 O1 -0.0872 -2.8271 -0.0027 O.3 1 UNK1 -0.4914 10 C7 -0.2290 -4.2491 -0.0118 C.3 1 UNK1 0.0790 11 C8 -4.9477 -2.6407 0.0480 C.2 1 UNK1 -0.0057 12 C9 -5.3375 -3.3832 -1.0278 C.2 1 UNK1 0.0086 13 C10 -6.5961 -4.0267 -1.0238 C.2 1 UNK1 0.2402 14 O2 -7.3007 -3.9803 -0.0315 O.2 1 UNK1 -0.2706 15 N -7.0165 -4.6916 -2.1182 N.am 1 UNK1 -0.2936 16 C11 -6.2384 -4.6637 -3.3669 C.3 1 UNK1 0.0385 17 C12 -7.1814 -4.2886 -4.5159 C.3 1 UNK1 0.0635 18 O3 -8.3173 -5.1563 -4.4949 O.3 1 UNK1 -0.3767 19 C13 -9.1109 -5.0531 -3.3103 C.3 1 UNK1 0.0635 20 C14 -8.2639 -5.4719 -2.0979 C.3 1 UNK1 0.0385 21 C15 -5.8414 -2.5089 1.2179 C.ar 1 UNK1 -0.0171 22 C16 -6.3791 -1.2643 1.5528 C.ar 1 UNK1 -0.0526 23 C17 -7.2126 -1.1479 2.6450 C.ar 1 UNK1 -0.0428 24 C18 -7.5165 -2.2621 3.4098 C.ar 1 UNK1 0.0410 25 C19 -6.9863 -3.4993 3.0827 C.ar 1 UNK1 -0.0428 26 C20 -6.1562 -3.6296 1.9894 C.ar 1 UNK1 -0.0526 27 Cl -8.5658 -2.1072 4.7841 Cl 1 UNK1 -0.0835 28 H 1.0439 1.7108 0.0512 H 1 UNK1 0.0660 29 H1 -0.4598 1.6909 0.9410 H 1 UNK1 0.0660 30 H2 -0.4787 1.7185 -0.8060 H 1 UNK1 0.0660 31 H3 -2.2795 1.0832 0.0673 H 1 UNK1 0.0655 32 H4 -4.4254 -0.0111 0.0735 H 1 UNK1 0.0625 33 H5 -2.5090 -3.7572 0.0178 H 1 UNK1 0.0661 34 H6 0.7394 -4.7040 -0.0262 H 1 UNK1 0.0660 35 H7 -0.7762 -4.5474 -0.8816 H 1 UNK1 0.0660 36 H8 -0.7564 -4.5606 0.8656 H 1 UNK1 0.0660 37 H9 -4.7135 -3.4752 -1.8447 H 1 UNK1 0.0676 38 H10 -5.8126 -5.6283 -3.5490 H 1 UNK1 0.0487 39 H11 -5.4474 -3.9471 -3.2914 H 1 UNK1 0.0487 40 H12 -6.6681 -4.3937 -5.4488 H 1 UNK1 0.0575 41 H13 -7.5020 -3.2743 -4.4009 H 1 UNK1 0.0575 42 H14 -9.9618 -5.6967 -3.3921 H 1 UNK1 0.0575 43 H15 -9.4427 -4.0435 -3.1861 H 1 UNK1 0.0575 44 H16 -8.8012 -5.2728 -1.1943 H 1 UNK1 0.0487 45 H17 -8.0464 -6.5186 -2.1423 H 1 UNK1 0.0487 46 H18 -6.1531 -0.4334 0.9840 H 1 UNK1 0.0624 47 H19 -7.6109 -0.2288 2.8932 H 1 UNK1 0.0632 48 H20 -7.2130 -4.3252 3.6584 H 1 UNK1 0.0632 49 H21 -5.7684 -4.5533 1.7418 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 1 11 9 10 1 12 11 12 2 13 11 21 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 20 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 4 31 1 34 5 32 1 35 7 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 23 47 1 50 25 48 1 51 26 49 1 @MOLECULE FDBD03162 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9176 1.3252 -0.6239 C.3 1 UNK1 -0.0337 2 C1 0.4677 -0.1038 -0.3137 C.3 1 UNK1 0.0961 3 C2 0.8466 -1.0232 -1.4778 C.3 1 UNK1 -0.0049 4 N 0.4816 -2.4070 -1.1415 N.4 1 UNK1 0.2410 5 C3 1.1629 -2.8417 0.0865 C.3 1 UNK1 -0.0049 6 C4 0.7808 -1.9042 1.2349 C.3 1 UNK1 0.0961 7 C5 1.5486 -2.3027 2.4969 C.3 1 UNK1 -0.0337 8 O 1.1143 -0.5601 0.8775 O.3 1 UNK1 -0.3634 9 C6 0.7772 -3.3154 -2.2574 C.3 1 UNK1 -0.0207 10 C7 2.2510 -3.1827 -2.6463 C.3 1 UNK1 -0.0096 11 C8 2.8843 -2.0327 -1.8605 C.3 1 UNK1 -0.0480 12 C9 4.1394 -2.5349 -1.1441 C.3 1 UNK1 -0.0529 13 C10 4.0480 -2.1934 0.3445 C.3 1 UNK1 -0.0531 14 C11 4.2668 -3.4610 1.1729 C.3 1 UNK1 -0.0531 15 C12 3.1048 -3.6369 2.1526 C.3 1 UNK1 -0.0531 16 C13 2.5057 -5.0350 1.9876 C.3 1 UNK1 -0.0531 17 C14 0.9978 -4.9196 1.7557 C.3 1 UNK1 -0.0531 18 C15 0.6174 -5.6828 0.4854 C.3 1 UNK1 -0.0529 19 C16 -0.1660 -4.7589 -0.4494 C.3 1 UNK1 -0.0480 20 C17 0.4899 -4.7566 -1.8316 C.3 1 UNK1 -0.0096 21 H 0.6525 1.9672 0.1900 H 1 UNK1 0.0256 22 H1 0.4364 1.6646 -1.5173 H 1 UNK1 0.0256 23 H2 1.9786 1.3432 -0.7614 H 1 UNK1 0.0256 24 H3 -0.5931 -0.1192 -0.1747 H 1 UNK1 0.0647 25 H4 1.9006 -0.9637 -1.6520 H 1 UNK1 0.0840 26 H5 0.3239 -0.7186 -2.3604 H 1 UNK1 0.0840 27 H6 -0.5239 -2.4369 -0.9729 H 1 UNK1 0.2038 28 H7 2.2221 -2.8116 -0.0624 H 1 UNK1 0.0840 29 H8 0.8672 -3.8417 0.3261 H 1 UNK1 0.0840 30 H9 -0.2703 -1.9757 1.4219 H 1 UNK1 0.0647 31 H10 2.6001 -2.2319 2.3119 H 1 UNK1 0.0256 32 H11 1.3002 -3.3089 2.7627 H 1 UNK1 0.0256 33 H12 1.2825 -1.6460 3.2986 H 1 UNK1 0.0256 34 H13 0.1628 -3.0620 -3.0960 H 1 UNK1 0.0851 35 H14 2.3266 -2.9825 -3.6947 H 1 UNK1 0.0320 36 H15 2.7632 -4.0943 -2.4194 H 1 UNK1 0.0320 37 H16 2.1845 -1.6658 -1.1390 H 1 UNK1 0.0267 38 H17 3.1492 -1.2442 -2.5335 H 1 UNK1 0.0267 39 H18 5.0030 -2.0644 -1.5656 H 1 UNK1 0.0265 40 H19 4.2175 -3.5954 -1.2626 H 1 UNK1 0.0265 41 H20 3.0806 -1.7897 0.5591 H 1 UNK1 0.0265 42 H21 4.7985 -1.4718 0.5916 H 1 UNK1 0.0265 43 H22 5.1835 -3.3768 1.7183 H 1 UNK1 0.0265 44 H23 4.3157 -4.3086 0.5217 H 1 UNK1 0.0265 45 H24 2.3543 -2.9013 1.9515 H 1 UNK1 0.0265 46 H25 3.4617 -3.5178 3.1543 H 1 UNK1 0.0265 47 H26 2.6876 -5.6077 2.8729 H 1 UNK1 0.0265 48 H27 2.9594 -5.5207 1.1491 H 1 UNK1 0.0265 49 H28 0.7316 -3.8891 1.6459 H 1 UNK1 0.0265 50 H29 0.4754 -5.3357 2.5917 H 1 UNK1 0.0265 51 H30 0.0113 -6.5259 0.7438 H 1 UNK1 0.0265 52 H31 1.5053 -6.0196 -0.0077 H 1 UNK1 0.0265 53 H32 -0.1646 -3.7653 -0.0523 H 1 UNK1 0.0267 54 H33 -1.1739 -5.1080 -0.5335 H 1 UNK1 0.0267 55 H34 1.4070 -5.3064 -1.7921 H 1 UNK1 0.0320 56 H35 -0.1694 -5.2131 -2.5400 H 1 UNK1 0.0320 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 6 8 1 10 9 20 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 15 45 1 47 15 46 1 48 16 47 1 49 16 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 18 52 1 54 19 53 1 55 19 54 1 56 20 55 1 57 20 56 1 @MOLECULE FDBD03163 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1571 1.5117 -0.1240 C.3 1 UNK1 -0.0610 2 C1 0.0300 -0.0095 -0.0199 C.3 1 UNK1 -0.0271 3 C2 0.5553 -0.6542 -1.3042 C.3 1 UNK1 -0.0239 4 C3 -0.3254 -0.2588 -2.4614 C.ar 1 UNK1 -0.0470 5 C4 -1.4231 -1.0320 -2.7902 C.ar 1 UNK1 -0.0583 6 C5 -2.2309 -0.6693 -3.8517 C.ar 1 UNK1 -0.0578 7 C6 -1.9413 0.4668 -4.5840 C.ar 1 UNK1 -0.0420 8 C7 -0.8442 1.2404 -4.2546 C.ar 1 UNK1 -0.0578 9 C8 -0.0388 0.8801 -3.1904 C.ar 1 UNK1 -0.0583 10 C9 -2.8215 0.8616 -5.7418 C.3 1 UNK1 -0.0127 11 C10 -4.2476 1.0984 -5.2408 C.3 1 UNK1 -0.0560 12 C11 -2.2840 2.1460 -6.3762 C.3 1 UNK1 -0.0560 13 C12 -2.8264 -0.2586 -6.7839 C.3 1 UNK1 -0.0560 14 C13 0.8475 -0.5091 1.1729 C.3 1 UNK1 0.0019 15 N 0.6756 -1.9615 1.3105 N.3 1 UNK1 -0.2972 16 C14 -0.7491 -2.3212 1.3578 C.3 1 UNK1 0.0250 17 C15 -0.8828 -3.8441 1.4410 C.3 1 UNK1 0.0689 18 H -0.4696 -4.2956 0.5390 H 1 UNK1 0.0606 19 C16 -2.3601 -4.2209 1.5702 C.3 1 UNK1 -0.0375 20 O -0.1663 -4.3188 2.5840 O.3 1 UNK1 -0.3714 21 C17 1.2247 -3.9866 2.5703 C.3 1 UNK1 0.0689 22 H1 1.6992 -4.4422 1.7012 H 1 UNK1 0.0606 23 C18 1.8873 -4.5090 3.8467 C.3 1 UNK1 -0.0375 24 C19 1.3798 -2.4652 2.4986 C.3 1 UNK1 0.0250 25 H2 1.2106 1.7849 -0.1855 H 1 UNK1 0.0233 26 H3 -0.3611 1.8593 -1.0178 H 1 UNK1 0.0233 27 H4 -0.2875 1.9746 0.7569 H 1 UNK1 0.0233 28 H5 -1.0172 -0.2778 0.1194 H 1 UNK1 0.0314 29 H6 1.5742 -0.3150 -1.4906 H 1 UNK1 0.0316 30 H7 0.5475 -1.7388 -1.1957 H 1 UNK1 0.0316 31 H8 -1.6494 -1.9196 -2.2181 H 1 UNK1 0.0620 32 H9 -3.0881 -1.2738 -4.1091 H 1 UNK1 0.0621 33 H10 -0.6177 2.1279 -4.8270 H 1 UNK1 0.0621 34 H11 0.8184 1.4845 -2.9331 H 1 UNK1 0.0620 35 H12 -4.2441 1.8964 -4.4984 H 1 UNK1 0.0238 36 H13 -4.8842 1.3839 -6.0783 H 1 UNK1 0.0238 37 H14 -4.6305 0.1834 -4.7889 H 1 UNK1 0.0238 38 H15 -1.2680 1.9773 -6.7332 H 1 UNK1 0.0238 39 H16 -2.9206 2.4316 -7.2137 H 1 UNK1 0.0238 40 H17 -2.2805 2.9440 -5.6338 H 1 UNK1 0.0238 41 H18 -3.2093 -1.1736 -6.3320 H 1 UNK1 0.0238 42 H19 -3.4629 0.0270 -7.6214 H 1 UNK1 0.0238 43 H20 -1.8104 -0.4273 -7.1409 H 1 UNK1 0.0238 44 H21 1.9013 -0.2816 1.0120 H 1 UNK1 0.0429 45 H22 0.5038 -0.0149 2.0816 H 1 UNK1 0.0429 46 H23 -1.2102 -1.8669 2.2347 H 1 UNK1 0.0452 47 H24 -1.2455 -1.9609 0.4568 H 1 UNK1 0.0452 48 H25 -2.9057 -3.8555 0.7002 H 1 UNK1 0.0255 49 H26 -2.4546 -5.3052 1.6293 H 1 UNK1 0.0255 50 H27 -2.7723 -3.7704 2.4731 H 1 UNK1 0.0255 51 H28 1.7731 -5.5918 3.8983 H 1 UNK1 0.0255 52 H29 2.9473 -4.2555 3.8357 H 1 UNK1 0.0255 53 H30 1.4134 -4.0519 4.7153 H 1 UNK1 0.0255 54 H31 2.4373 -2.2100 2.4304 H 1 UNK1 0.0452 55 H32 0.9527 -2.0132 3.3938 H 1 UNK1 0.0452 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 14 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 31 1 15 6 7 ar 16 6 32 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 33 1 21 9 34 1 22 10 11 1 23 10 12 1 24 10 13 1 25 11 35 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 12 40 1 31 13 41 1 32 13 42 1 33 13 43 1 34 14 15 1 35 14 44 1 36 14 45 1 37 15 24 1 38 15 16 1 39 16 17 1 40 16 46 1 41 16 47 1 42 17 18 1 43 17 19 1 44 17 20 1 45 19 48 1 46 19 49 1 47 19 50 1 48 20 21 1 49 21 22 1 50 21 23 1 51 21 24 1 52 23 51 1 53 23 52 1 54 23 53 1 55 24 54 1 56 24 55 1 @MOLECULE FDBD03164 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0365 1.3500 0.0564 C.3 1 UNK1 0.0790 2 O 0.0421 -0.0788 0.0338 O.3 1 UNK1 -0.4915 3 C1 -1.1658 -0.7003 0.0371 C.ar 1 UNK1 0.1615 4 C2 -2.3320 0.0526 0.0559 C.ar 1 UNK1 -0.0157 5 C3 -3.5599 -0.5731 0.0594 C.ar 1 UNK1 -0.0503 6 C4 -3.6330 -1.9685 0.0439 C.ar 1 UNK1 -0.0135 7 C5 -2.4591 -2.7264 0.0249 C.ar 1 UNK1 -0.0086 8 C6 -1.2316 -2.0927 0.0158 C.ar 1 UNK1 0.1621 9 O1 -0.0872 -2.8272 -0.0027 O.3 1 UNK1 -0.4914 10 C7 -0.2290 -4.2491 -0.0118 C.3 1 UNK1 0.0790 11 C8 -4.9478 -2.6407 0.0480 C.2 1 UNK1 -0.0057 12 C9 -5.3376 -3.3834 -1.0281 C.2 1 UNK1 0.0086 13 C10 -6.5959 -4.0267 -1.0241 C.2 1 UNK1 0.2402 14 O2 -7.3005 -3.9803 -0.0317 O.2 1 UNK1 -0.2706 15 N -7.0163 -4.6916 -2.1185 N.am 1 UNK1 -0.2936 16 C11 -6.2382 -4.6638 -3.3671 C.3 1 UNK1 0.0385 17 C12 -7.1812 -4.2886 -4.5161 C.3 1 UNK1 0.0635 18 O3 -8.3171 -5.1563 -4.4951 O.3 1 UNK1 -0.3767 19 C13 -9.1107 -5.0531 -3.3105 C.3 1 UNK1 0.0635 20 C14 -8.2637 -5.4720 -2.0981 C.3 1 UNK1 0.0385 21 C15 -5.8412 -2.5090 1.2176 C.ar 1 UNK1 -0.0170 22 C16 -6.3789 -1.2640 1.5523 C.ar 1 UNK1 -0.0513 23 C17 -7.2121 -1.1470 2.6441 C.ar 1 UNK1 -0.0259 24 C18 -7.5169 -2.2622 3.4095 C.ar 1 UNK1 0.1234 25 C19 -6.9857 -3.5004 3.0821 C.ar 1 UNK1 -0.0259 26 C20 -6.1559 -3.6301 1.9891 C.ar 1 UNK1 -0.0513 27 F -8.3342 -2.1419 4.4785 F 1 UNK1 -0.2055 28 H 1.0438 1.7107 0.0512 H 1 UNK1 0.0660 29 H1 -0.4598 1.6908 0.9410 H 1 UNK1 0.0660 30 H2 -0.4787 1.7183 -0.8060 H 1 UNK1 0.0660 31 H3 -2.2793 1.0832 0.0673 H 1 UNK1 0.0655 32 H4 -4.4254 -0.0112 0.0735 H 1 UNK1 0.0625 33 H5 -2.5091 -3.7572 0.0177 H 1 UNK1 0.0661 34 H6 0.7394 -4.7040 -0.0262 H 1 UNK1 0.0660 35 H7 -0.7762 -4.5474 -0.8816 H 1 UNK1 0.0660 36 H8 -0.7564 -4.5606 0.8656 H 1 UNK1 0.0660 37 H9 -4.7136 -3.4754 -1.8449 H 1 UNK1 0.0676 38 H10 -5.8125 -5.6284 -3.5492 H 1 UNK1 0.0487 39 H11 -5.4471 -3.9473 -3.2916 H 1 UNK1 0.0487 40 H12 -6.6679 -4.3937 -5.4490 H 1 UNK1 0.0575 41 H13 -7.5018 -3.2743 -4.4011 H 1 UNK1 0.0575 42 H14 -9.9616 -5.6966 -3.3924 H 1 UNK1 0.0575 43 H15 -9.4425 -4.0434 -3.1863 H 1 UNK1 0.0575 44 H16 -8.8010 -5.2729 -1.1945 H 1 UNK1 0.0487 45 H17 -8.0462 -6.5187 -2.1425 H 1 UNK1 0.0487 46 H18 -6.1528 -0.4333 0.9832 H 1 UNK1 0.0624 47 H19 -7.6098 -0.2276 2.8923 H 1 UNK1 0.0646 48 H20 -7.2120 -4.3264 3.6578 H 1 UNK1 0.0646 49 H21 -5.7679 -4.5537 1.7413 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 1 11 9 10 1 12 11 12 2 13 11 21 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 20 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 21 26 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 4 31 1 34 5 32 1 35 7 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 23 47 1 50 25 48 1 51 26 49 1 @MOLECULE FDBD03165 61 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0533 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 -0.0531 5 C4 1.5028 -2.5476 2.4727 C.3 1 UNK1 -0.0531 6 C5 1.5236 -4.0774 2.4642 C.3 1 UNK1 -0.0531 7 C6 2.2636 -4.5842 3.7038 C.3 1 UNK1 -0.0531 8 C7 2.2843 -6.1141 3.6954 C.3 1 UNK1 -0.0531 9 C8 3.0243 -6.6209 4.9349 C.3 1 UNK1 -0.0531 10 C9 3.0450 -8.1508 4.9265 C.3 1 UNK1 -0.0529 11 C10 3.7850 -8.6576 6.1660 C.3 1 UNK1 -0.0483 12 C11 3.8058 -10.1874 6.1576 C.3 1 UNK1 -0.0125 13 C12 4.5458 -10.6943 7.3971 C.3 1 UNK1 -0.0317 14 N 4.5657 -12.1631 7.3890 N.4 1 UNK1 0.2389 15 C13 5.3760 -12.6729 6.2733 C.3 1 UNK1 -0.0052 16 C14 5.3208 -14.2029 6.2669 C.3 1 UNK1 0.0961 17 C15 6.2261 -14.7421 5.1576 C.3 1 UNK1 -0.0337 18 O 5.7699 -14.6963 7.5319 O.3 1 UNK1 -0.3634 19 C16 5.0026 -14.2202 8.6409 C.3 1 UNK1 0.0961 20 C17 5.5848 -14.7771 9.9416 C.3 1 UNK1 -0.0337 21 C18 5.0545 -12.6904 8.6713 C.3 1 UNK1 -0.0052 22 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0230 23 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 24 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 25 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 26 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0263 27 H5 0.2413 -0.1658 2.1218 H 1 UNK1 0.0265 28 H6 1.7459 -0.1406 1.2339 H 1 UNK1 0.0265 29 H7 1.2636 -2.3858 0.3528 H 1 UNK1 0.0265 30 H8 -0.2410 -2.4110 1.2407 H 1 UNK1 0.0265 31 H9 1.0019 -2.2026 3.3530 H 1 UNK1 0.0265 32 H10 2.5066 -2.1772 2.4652 H 1 UNK1 0.0265 33 H11 2.0245 -4.4224 1.5839 H 1 UNK1 0.0265 34 H12 0.5198 -4.4478 2.4717 H 1 UNK1 0.0265 35 H13 1.7628 -4.2391 4.5841 H 1 UNK1 0.0265 36 H14 3.2674 -4.2138 3.6962 H 1 UNK1 0.0265 37 H15 2.7851 -6.4592 2.8151 H 1 UNK1 0.0265 38 H16 1.2805 -6.4844 3.7030 H 1 UNK1 0.0265 39 H17 2.5235 -6.2758 5.8152 H 1 UNK1 0.0265 40 H18 4.0281 -6.2506 4.9273 H 1 UNK1 0.0265 41 H19 3.5458 -8.4959 4.0462 H 1 UNK1 0.0265 42 H20 2.0412 -8.5211 4.9341 H 1 UNK1 0.0265 43 H21 3.2842 -8.3125 7.0463 H 1 UNK1 0.0267 44 H22 4.7888 -8.2872 6.1584 H 1 UNK1 0.0267 45 H23 4.3066 -10.5324 5.2773 H 1 UNK1 0.0317 46 H24 2.8020 -10.5578 6.1652 H 1 UNK1 0.0317 47 H25 4.0450 -10.3492 8.2775 H 1 UNK1 0.0814 48 H26 5.5496 -10.3240 7.3895 H 1 UNK1 0.0814 49 H27 3.6075 -12.4873 7.2581 H 1 UNK1 0.2035 50 H28 6.3899 -12.3521 6.3919 H 1 UNK1 0.0840 51 H29 4.9911 -12.2961 5.3488 H 1 UNK1 0.0840 52 H30 4.3156 -14.5252 6.0922 H 1 UNK1 0.0647 53 H31 7.2320 -14.4209 5.3305 H 1 UNK1 0.0256 54 H32 5.8908 -14.3711 4.2117 H 1 UNK1 0.0256 55 H33 6.1886 -15.8114 5.1549 H 1 UNK1 0.0256 56 H34 3.9874 -14.5430 8.5400 H 1 UNK1 0.0647 57 H35 6.6001 -14.4554 10.0444 H 1 UNK1 0.0256 58 H36 5.5500 -15.8463 9.9190 H 1 UNK1 0.0256 59 H37 5.0115 -14.4191 10.7711 H 1 UNK1 0.0256 60 H38 4.4368 -12.3274 9.4660 H 1 UNK1 0.0840 61 H39 6.0624 -12.3686 8.8308 H 1 UNK1 0.0840 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 21 1 15 14 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 7 36 1 37 8 37 1 38 8 38 1 39 9 39 1 40 9 40 1 41 10 41 1 42 10 42 1 43 11 43 1 44 11 44 1 45 12 45 1 46 12 46 1 47 13 47 1 48 13 48 1 49 14 49 1 50 15 50 1 51 15 51 1 52 16 52 1 53 17 53 1 54 17 54 1 55 17 55 1 56 19 56 1 57 20 57 1 58 20 58 1 59 20 59 1 60 21 60 1 61 21 61 1 @MOLECULE FDBD03166 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0597 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0059 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 0.0281 4 N -1.4134 -2.0025 0.0048 N.4 1 UNK1 0.2259 5 P -2.2866 0.0543 1.5127 P.3 1 UNK1 0.1569 6 O -1.5055 -0.3333 2.7086 O.2 1 UNK1 -0.4549 7 O1 -2.4245 1.6574 1.4582 O.3 1 UNK1 -0.3538 8 O2 -3.7520 -0.6081 1.5910 O.3 1 UNK1 -0.3538 9 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0232 10 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0232 11 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0232 12 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0322 13 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0322 14 H5 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.0929 15 H6 -0.9201 -2.3404 0.8311 H 1 UNK1 0.2001 16 H7 -0.9360 -2.3314 -0.8344 H 1 UNK1 0.2001 17 H8 -2.3703 -2.3555 0.0120 H 1 UNK1 0.2001 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 @MOLECULE FDBD03167 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5162 1.6020 -1.3260 C.3 1 UNK1 -0.0410 2 C1 -0.4689 0.1825 -1.8950 C.3 1 UNK1 0.0549 3 O 0.4917 -0.5891 -1.1711 O.3 1 UNK1 -0.3005 4 P 0.7221 -2.1625 -1.4230 P.3 1 UNK1 0.3915 5 O1 -0.5407 -2.8924 -1.1721 O.2 1 UNK1 -0.2458 6 O2 1.1856 -2.3999 -2.9464 O.3 1 UNK1 -0.3005 7 C2 1.3695 -3.7000 -3.5104 C.3 1 UNK1 0.0549 8 C3 1.8098 -3.5654 -4.9695 C.3 1 UNK1 -0.0410 9 S 2.2241 -2.8761 -0.1080 S.3 1 UNK1 -0.0364 10 C4 1.6203 -2.3561 1.5217 C.3 1 UNK1 0.0298 11 C5 0.5024 -3.2679 1.9576 C.ar 1 UNK1 -0.0370 12 C6 -0.8052 -2.9651 1.6270 C.ar 1 UNK1 -0.0578 13 C7 -1.8306 -3.8015 2.0269 C.ar 1 UNK1 -0.0615 14 C8 -1.5483 -4.9408 2.7570 C.ar 1 UNK1 -0.0617 15 C9 -0.2406 -5.2441 3.0869 C.ar 1 UNK1 -0.0615 16 C10 0.7852 -4.4100 2.6833 C.ar 1 UNK1 -0.0578 17 H -1.2355 2.1797 -1.8680 H 1 UNK1 0.0252 18 H1 0.4485 2.0556 -1.4185 H 1 UNK1 0.0252 19 H2 -0.7947 1.5633 -0.2936 H 1 UNK1 0.0252 20 H3 -0.1904 0.2212 -2.9274 H 1 UNK1 0.0562 21 H4 -1.4336 -0.2711 -1.8025 H 1 UNK1 0.0562 22 H5 0.4482 -4.2423 -3.4644 H 1 UNK1 0.0562 23 H6 2.1205 -4.2253 -2.9582 H 1 UNK1 0.0562 24 H7 1.0588 -3.0401 -5.5217 H 1 UNK1 0.0252 25 H8 1.9475 -4.5389 -5.3918 H 1 UNK1 0.0252 26 H9 2.7311 -3.0231 -5.0155 H 1 UNK1 0.0252 27 H10 1.2586 -1.3507 1.4639 H 1 UNK1 0.0430 28 H11 2.4196 -2.4073 2.2312 H 1 UNK1 0.0430 29 H12 -1.0159 -2.1147 1.0817 H 1 UNK1 0.0621 30 H13 -2.8069 -3.5753 1.7804 H 1 UNK1 0.0618 31 H14 -2.3139 -5.5650 3.0558 H 1 UNK1 0.0618 32 H15 -0.0302 -6.0932 3.6345 H 1 UNK1 0.0618 33 H16 1.7621 -4.6399 2.9237 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 9 10 1 10 10 11 1 11 11 16 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 2 20 1 21 2 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 10 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 16 33 1 @MOLECULE FDBD03168 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0535 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3127 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3238 5 O1 1.6032 -2.1621 -2.7928 O.2 1 UNK1 -0.2661 6 S 2.0005 -2.9400 0.0380 S.3 1 UNK1 -0.0228 7 C2 3.5133 -2.0368 0.0167 C.ar 1 UNK1 0.0178 8 C3 4.5649 -2.4583 -0.7882 C.ar 1 UNK1 -0.0478 9 C4 5.7489 -1.7481 -0.8024 C.ar 1 UNK1 -0.0607 10 C5 5.8891 -0.6184 -0.0168 C.ar 1 UNK1 -0.0617 11 C6 4.8449 -0.1962 0.7857 C.ar 1 UNK1 -0.0607 12 C7 3.6557 -0.8980 0.8003 C.ar 1 UNK1 -0.0478 13 S1 -1.0137 -2.9715 -1.6644 S.3 1 UNK1 -0.0228 14 C8 -1.7906 -2.0923 -2.9790 C.ar 1 UNK1 0.0178 15 C9 -2.5486 -0.9596 -2.7071 C.ar 1 UNK1 -0.0478 16 C10 -3.1560 -0.2731 -3.7398 C.ar 1 UNK1 -0.0607 17 C11 -3.0107 -0.7115 -5.0435 C.ar 1 UNK1 -0.0617 18 C12 -2.2575 -1.8385 -5.3178 C.ar 1 UNK1 -0.0607 19 C13 -1.6421 -2.5265 -4.2908 C.ar 1 UNK1 -0.0478 20 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 25 H5 4.4610 -3.3011 -1.3746 H 1 UNK1 0.0629 26 H6 6.5302 -2.0606 -1.3999 H 1 UNK1 0.0618 27 H7 6.7750 -0.0893 -0.0295 H 1 UNK1 0.0618 28 H8 4.9546 0.6443 1.3743 H 1 UNK1 0.0618 29 H9 2.8737 -0.5772 1.3924 H 1 UNK1 0.0629 30 H10 -2.6574 -0.6320 -1.7346 H 1 UNK1 0.0629 31 H11 -3.7190 0.5681 -3.5386 H 1 UNK1 0.0618 32 H12 -3.4654 -0.1964 -5.8135 H 1 UNK1 0.0618 33 H13 -2.1553 -2.1657 -6.2912 H 1 UNK1 0.0618 34 H14 -1.0726 -3.3621 -4.4971 H 1 UNK1 0.0629 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 13 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 19 34 1 @MOLECULE FDBD03169 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0539 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.3103 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK1 0.3187 5 O1 -0.3870 -2.7548 -1.2646 O.2 1 UNK1 -0.2620 6 O2 1.3003 -2.1903 -3.0549 O.3 1 UNK1 -0.3259 7 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 8 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 9 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0252 10 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 11 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0562 12 H5 -0.4560 -2.0416 -1.1545 H 1 UNK1 0.1593 13 H6 2.2668 -2.1573 -3.1308 H 1 UNK1 0.2195 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 6 13 1 @MOLECULE FDBD03170 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9344 1.5650 1.1350 C.3 1 UNK1 -0.0410 2 C1 -1.3964 0.1274 1.3816 C.3 1 UNK1 0.0549 3 O -1.2499 -0.6326 0.1804 O.3 1 UNK1 -0.3005 4 P -1.5314 -2.2160 0.1048 P.3 1 UNK1 0.3915 5 O1 -0.6535 -2.9196 1.0664 O.2 1 UNK1 -0.2458 6 O2 -3.0717 -2.5054 0.4733 O.3 1 UNK1 -0.2969 7 C2 -3.6081 -3.8243 0.5962 C.3 1 UNK1 0.0687 8 C3 -4.1548 -4.0227 2.0113 C.3 1 UNK1 -0.0261 9 C4 -4.7290 -5.4348 2.1428 C.3 1 UNK1 -0.0507 10 C5 -5.8590 -5.6223 1.1285 C.3 1 UNK1 -0.0529 11 C6 -5.3123 -5.4239 -0.2866 C.3 1 UNK1 -0.0507 12 C7 -4.7381 -4.0118 -0.4181 C.3 1 UNK1 -0.0261 13 S -1.1314 -2.9120 -1.8573 S.3 1 UNK1 -0.0414 14 C8 0.5682 -2.3502 -2.1510 C.3 1 UNK1 0.0018 15 C9 1.5418 -3.2491 -1.3861 C.3 1 UNK1 -0.0556 16 H -1.0441 2.1341 2.0344 H 1 UNK1 0.0252 17 H1 -1.5293 2.0030 0.3610 H 1 UNK1 0.0252 18 H2 0.0933 1.5632 0.8371 H 1 UNK1 0.0252 19 H3 -2.4241 0.1292 1.6795 H 1 UNK1 0.0562 20 H4 -0.8015 -0.3106 2.1556 H 1 UNK1 0.0562 21 H5 -2.8371 -4.5419 0.4079 H 1 UNK1 0.0601 22 H6 -4.9259 -3.3051 2.1996 H 1 UNK1 0.0290 23 H7 -3.3645 -3.8915 2.7207 H 1 UNK1 0.0290 24 H8 -5.1114 -5.5736 3.1325 H 1 UNK1 0.0266 25 H9 -3.9579 -6.1524 1.9545 H 1 UNK1 0.0266 26 H10 -6.6300 -4.9047 1.3168 H 1 UNK1 0.0265 27 H11 -6.2606 -6.6098 1.2205 H 1 UNK1 0.0265 28 H12 -6.1026 -5.5551 -0.9959 H 1 UNK1 0.0266 29 H13 -4.5413 -6.1415 -0.4750 H 1 UNK1 0.0266 30 H14 -4.3557 -3.8730 -1.4078 H 1 UNK1 0.0290 31 H15 -5.5092 -3.2942 -0.2298 H 1 UNK1 0.0290 32 H16 0.6737 -1.3407 -1.8124 H 1 UNK1 0.0379 33 H17 0.7844 -2.3997 -3.1978 H 1 UNK1 0.0379 34 H18 1.3256 -3.1996 -0.3393 H 1 UNK1 0.0238 35 H19 2.5443 -2.9177 -1.5593 H 1 UNK1 0.0238 36 H20 1.4363 -4.2586 -1.7247 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 13 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 13 14 1 15 14 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 @MOLECULE FDBD03171 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0531 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.3173 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK1 0.2888 5 O1 1.6560 -2.1918 2.7424 O.2 1 UNK1 -0.2737 6 C2 -0.7095 -2.8526 1.6296 C.ar 1 UNK1 0.0468 7 C3 -1.3160 -3.4025 0.5157 C.ar 1 UNK1 -0.0484 8 C4 -2.5470 -4.0203 0.6332 C.ar 1 UNK1 -0.0610 9 C5 -3.1713 -4.0887 1.8646 C.ar 1 UNK1 -0.0617 10 C6 -2.5645 -3.5395 2.9786 C.ar 1 UNK1 -0.0610 11 C7 -1.3315 -2.9255 2.8620 C.ar 1 UNK1 -0.0484 12 S 1.9992 -2.9392 -0.1037 S.3 1 UNK1 -0.0603 13 C8 3.5568 -2.0095 -0.1014 C.3 1 UNK1 0.0279 14 C9 4.4034 -2.4506 1.0647 C.ar 1 UNK1 -0.0371 15 C10 4.2836 -1.8138 2.2858 C.ar 1 UNK1 -0.0578 16 C11 5.0601 -2.2183 3.3554 C.ar 1 UNK1 -0.0615 17 C12 5.9562 -3.2600 3.2041 C.ar 1 UNK1 -0.0617 18 C13 6.0753 -3.8974 1.9833 C.ar 1 UNK1 -0.0615 19 C14 5.2957 -3.4957 0.9148 C.ar 1 UNK1 -0.0578 20 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0562 25 H5 -0.8498 -3.3518 -0.4036 H 1 UNK1 0.0626 26 H6 -2.9999 -4.4305 -0.1984 H 1 UNK1 0.0618 27 H7 -4.0904 -4.5498 1.9523 H 1 UNK1 0.0618 28 H8 -3.0320 -3.5879 3.8974 H 1 UNK1 0.0618 29 H9 -0.8754 -2.5216 3.6949 H 1 UNK1 0.0626 30 H10 3.3478 -0.9637 -0.0150 H 1 UNK1 0.0430 31 H11 4.0835 -2.1937 -1.0144 H 1 UNK1 0.0430 32 H12 3.6144 -1.0364 2.3988 H 1 UNK1 0.0621 33 H13 4.9709 -1.7427 4.2669 H 1 UNK1 0.0618 34 H14 6.5362 -3.5618 4.0025 H 1 UNK1 0.0618 35 H15 6.7463 -4.6732 1.8696 H 1 UNK1 0.0618 36 H16 5.3798 -3.9760 0.0053 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 19 36 1 @MOLECULE FDBD03172 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0384 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0631 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0384 4 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.2974 5 P -1.9387 -1.4293 -1.1565 P.3 1 UNK1 0.3920 6 O1 -1.0731 -2.6163 -1.3355 O.2 1 UNK1 -0.2458 7 O2 -3.4240 -1.9038 -0.7553 O.3 1 UNK1 -0.2974 8 C3 -4.1849 -2.8252 -1.5388 C.3 1 UNK1 0.0631 9 C4 -4.5203 -4.0567 -0.6951 C.3 1 UNK1 -0.0384 10 C5 -5.4805 -2.1544 -1.9996 C.3 1 UNK1 -0.0384 11 S -2.0133 -0.3296 -2.9675 S.3 1 UNK1 -0.0364 12 C6 -0.2762 0.1105 -3.2495 C.3 1 UNK1 0.0298 13 C7 0.4777 -1.1027 -3.7300 C.ar 1 UNK1 -0.0370 14 C8 1.0758 -1.9512 -2.8172 C.ar 1 UNK1 -0.0578 15 C9 1.7673 -3.0640 -3.2581 C.ar 1 UNK1 -0.0615 16 C10 1.8604 -3.3285 -4.6117 C.ar 1 UNK1 -0.0617 17 C11 1.2615 -2.4805 -5.5244 C.ar 1 UNK1 -0.0615 18 C12 0.5663 -1.3701 -5.0834 C.ar 1 UNK1 -0.0578 19 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0255 20 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0255 21 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0255 22 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0596 23 H4 0.2413 -0.1658 2.1218 H 1 UNK1 0.0255 24 H5 1.7459 -0.1405 1.2339 H 1 UNK1 0.0255 25 H6 0.7566 -1.5808 1.2356 H 1 UNK1 0.0255 26 H7 -3.6140 -3.1231 -2.3933 H 1 UNK1 0.0596 27 H8 -5.0912 -3.7589 0.1595 H 1 UNK1 0.0255 28 H9 -3.6142 -4.5258 -0.3729 H 1 UNK1 0.0255 29 H10 -5.0900 -4.7466 -1.2819 H 1 UNK1 0.0255 30 H11 -6.0514 -1.8565 -1.1451 H 1 UNK1 0.0255 31 H12 -6.0502 -2.8444 -2.5863 H 1 UNK1 0.0255 32 H13 -5.2459 -1.2932 -2.5897 H 1 UNK1 0.0255 33 H14 0.1561 0.4601 -2.3353 H 1 UNK1 0.0430 34 H15 -0.2192 0.8818 -3.9889 H 1 UNK1 0.0430 35 H16 1.0061 -1.7539 -1.8066 H 1 UNK1 0.0621 36 H17 2.2141 -3.6973 -2.5767 H 1 UNK1 0.0618 37 H18 2.3770 -4.1590 -4.9408 H 1 UNK1 0.0618 38 H19 1.3334 -2.6764 -6.5351 H 1 UNK1 0.0618 39 H20 0.1134 -0.7407 -5.7645 H 1 UNK1 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 11 1 8 7 8 1 9 8 9 1 10 8 10 1 11 11 12 1 12 12 13 1 13 13 18 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 1 19 1 20 1 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 10 32 1 33 12 33 1 34 12 34 1 35 14 35 1 36 15 36 1 37 16 37 1 38 17 38 1 39 18 39 1 @MOLECULE FDBD03173 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1124 2.3472 1.9909 C.3 1 LIG1 -0.0653 2 H 0.7976 2.4901 1.4465 H 1 LIG1 0.0230 3 H -0.1957 1.3213 2.2834 H 1 LIG1 0.0230 4 H -0.9439 2.6100 1.3709 H 1 LIG1 0.0230 5 C -0.1056 3.2268 3.2275 C.3 1 LIG1 -0.0559 6 H 0.0090 4.2390 2.9000 H 1 LIG1 0.0263 7 H -1.0245 3.0798 3.7557 H 1 LIG1 0.0263 8 C 1.0377 2.9223 4.1593 C.3 1 LIG1 -0.0533 9 H 0.9688 3.6096 4.9765 H 1 LIG1 0.0265 10 H 0.9537 1.9039 4.4767 H 1 LIG1 0.0265 11 C 2.4086 3.1177 3.5247 C.3 1 LIG1 -0.0531 12 H 2.5546 2.5306 2.6422 H 1 LIG1 0.0265 13 H 2.5494 4.1325 3.2160 H 1 LIG1 0.0265 14 C 3.3582 2.7521 4.6554 C.3 1 LIG1 -0.0531 15 H 3.1990 3.4349 5.4637 H 1 LIG1 0.0265 16 H 3.1615 1.7467 4.9642 H 1 LIG1 0.0265 17 C 4.7762 2.8574 4.2257 C.3 1 LIG1 -0.0530 18 H 5.0284 2.1997 3.4203 H 1 LIG1 0.0265 19 H 4.9992 3.8397 3.8647 H 1 LIG1 0.0265 20 C 5.5696 2.5445 5.5770 C.3 1 LIG1 -0.0510 21 H 4.8824 1.9999 6.1902 H 1 LIG1 0.0266 22 H 6.4557 2.0043 5.3165 H 1 LIG1 0.0266 23 C 5.9973 3.7713 6.4270 C.3 1 LIG1 -0.0295 24 H 5.1159 3.9929 6.9917 H 1 LIG1 0.0287 25 H 6.8741 3.4801 6.9667 H 1 LIG1 0.0287 26 C 6.3299 5.1468 5.7324 C.3 1 LIG1 0.0477 27 H 5.6530 5.1729 4.9041 H 1 LIG1 0.0560 28 H 6.2230 5.9041 6.4807 H 1 LIG1 0.0560 29 O 7.6323 5.3547 5.1064 O.3 1 LIG1 -0.3796 30 C 7.8380 5.1292 3.6772 C.3 1 LIG1 0.0525 31 H 6.8827 5.2171 3.2034 H 1 LIG1 0.0562 32 H 8.5372 5.8545 3.3168 H 1 LIG1 0.0562 33 C 8.3884 3.7016 3.3444 C.3 1 LIG1 0.0108 34 H 8.7724 3.6104 2.3498 H 1 LIG1 0.0339 35 H 9.2076 3.4432 3.9824 H 1 LIG1 0.0339 36 C 7.1861 2.8250 3.6137 C.3 1 LIG1 -0.0333 37 H 6.9486 2.9914 4.6436 H 1 LIG1 0.0814 38 H 6.4210 3.1062 2.9205 H 1 LIG1 0.0814 39 N 7.3696 1.4126 3.5017 N.4 1 LIG1 0.2186 40 H 8.1290 1.1186 4.1159 H 1 LIG1 0.1994 41 H 6.5096 0.9355 3.7721 H 1 LIG1 0.1994 42 H 7.6012 1.1753 2.5371 H 1 LIG1 0.1994 @BOND 1 1 5 1 2 5 8 1 3 8 11 1 4 11 14 1 5 14 17 1 6 17 20 1 7 20 23 1 8 23 26 1 9 26 29 1 10 29 30 1 11 30 33 1 12 33 36 1 13 36 39 1 14 1 4 1 15 1 3 1 16 1 2 1 17 5 7 1 18 5 6 1 19 8 10 1 20 8 9 1 21 11 13 1 22 11 12 1 23 14 16 1 24 14 15 1 25 17 19 1 26 17 18 1 27 20 22 1 28 20 21 1 29 23 25 1 30 23 24 1 31 26 28 1 32 26 27 1 33 30 32 1 34 30 31 1 35 33 35 1 36 33 34 1 37 36 38 1 38 36 37 1 39 39 42 1 40 39 41 1 41 39 40 1 @MOLECULE FDBD03174 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0525 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.3238 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK1 0.2262 5 S -0.6075 -2.9557 1.2344 S.2 1 UNK1 0.0030 6 O1 -3.2386 -2.2710 0.4137 O.3 1 UNK1 -0.3238 7 C2 -3.9448 -3.4955 0.2043 C.3 1 UNK1 0.0525 8 C3 -5.3841 -3.3456 0.7011 C.3 1 UNK1 -0.0411 9 S1 -1.3638 -2.8620 -1.9311 S.3 1 UNK1 -0.0912 10 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0252 11 H1 -0.5195 1.8709 0.8908 H 1 UNK1 0.0252 12 H2 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0252 13 H3 0.5196 -0.3585 0.8688 H 1 UNK1 0.0561 14 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0561 15 H5 -3.4614 -4.2828 0.7440 H 1 UNK1 0.0561 16 H6 -3.9505 -3.7299 -0.8397 H 1 UNK1 0.0561 17 H7 -5.3785 -3.1112 1.7451 H 1 UNK1 0.0252 18 H8 -5.9129 -4.2625 0.5443 H 1 UNK1 0.0252 19 H9 -5.8675 -2.5583 0.1614 H 1 UNK1 0.0252 20 H10 -0.0590 -2.6914 -2.2745 H 1 UNK1 0.1112 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 7 8 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 @MOLECULE FDBD03175 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2593 1.3981 -0.2120 C.3 1 UNK1 -0.0409 2 C1 0.1945 -0.1278 -0.1211 C.3 1 UNK1 0.0583 3 O -1.1709 -0.5489 -0.1463 O.3 1 UNK1 -0.2675 4 P -1.6104 -2.0972 -0.1869 P.3 1 UNK1 0.5911 5 O1 -3.0823 -2.1955 -0.0673 O.2 1 UNK1 -0.2045 6 O2 -1.1403 -2.7520 -1.5806 O.3 1 UNK1 -0.3935 7 C2 -1.7543 -2.2261 -2.6736 C.ar 1 UNK1 0.1514 8 C3 -1.3856 -0.9738 -3.1419 C.ar 1 UNK1 -0.0165 9 C4 -2.0106 -0.4408 -4.2527 C.ar 1 UNK1 -0.0398 10 C5 -3.0042 -1.1553 -4.8986 C.ar 1 UNK1 0.0426 11 C6 -3.3740 -2.4047 -4.4337 C.ar 1 UNK1 -0.0215 12 C7 -2.7471 -2.9442 -3.3258 C.ar 1 UNK1 0.0845 13 Cl -3.2112 -4.5120 -2.7424 Cl 1 UNK1 -0.0797 14 Cl1 -3.7881 -0.4826 -6.2938 Cl 1 UNK1 -0.0835 15 O3 -0.9188 -2.8837 1.0358 O.3 1 UNK1 -0.3935 16 C8 -1.3164 -4.1781 1.1562 C.ar 1 UNK1 0.1514 17 C9 -0.8334 -5.1374 0.2786 C.ar 1 UNK1 -0.0165 18 C10 -1.2386 -6.4524 0.4022 C.ar 1 UNK1 -0.0398 19 C11 -2.1258 -6.8134 1.4009 C.ar 1 UNK1 0.0426 20 C12 -2.6091 -5.8587 2.2778 C.ar 1 UNK1 -0.0215 21 C13 -2.2018 -4.5426 2.1611 C.ar 1 UNK1 0.0845 22 Cl2 -2.8083 -3.3446 3.2613 Cl 1 UNK1 -0.0797 23 Cl3 -2.6334 -8.4665 1.5534 Cl 1 UNK1 -0.0835 24 H 1.2816 1.7134 -0.1931 H 1 UNK1 0.0252 25 H1 -0.2617 1.8273 0.6182 H 1 UNK1 0.0252 26 H2 -0.1967 1.7207 -1.1246 H 1 UNK1 0.0252 27 H3 0.6505 -0.4504 0.7915 H 1 UNK1 0.0563 28 H4 0.7155 -0.5570 -0.9513 H 1 UNK1 0.0563 29 H5 -0.6447 -0.4403 -2.6608 H 1 UNK1 0.0655 30 H6 -1.7362 0.4911 -4.6011 H 1 UNK1 0.0633 31 H7 -4.1182 -2.9343 -4.9141 H 1 UNK1 0.0648 32 H8 -0.1716 -4.8690 -0.4664 H 1 UNK1 0.0655 33 H9 -0.8793 -7.1661 -0.2509 H 1 UNK1 0.0633 34 H10 -3.2739 -6.1290 3.0194 H 1 UNK1 0.0648 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 4 15 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 23 1 23 20 21 ar 24 21 22 1 25 1 24 1 26 1 25 1 27 1 26 1 28 2 27 1 29 2 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 17 32 1 34 18 33 1 35 20 34 1 @MOLECULE FDBD03176 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6477 1.5122 0.4586 C.3 1 UNK1 -0.0306 2 C1 -0.6398 -0.0178 0.4633 C.3 1 UNK1 0.0900 3 O 0.2750 -0.4940 1.4855 O.3 1 UNK1 -0.4613 4 C2 0.3995 -1.8289 1.6212 C.2 1 UNK1 0.3468 5 O1 -0.2389 -2.5746 0.9050 O.2 1 UNK1 -0.2447 6 C3 1.3102 -2.3845 2.6386 C.ar 1 UNK1 0.1460 7 C4 1.9474 -1.5522 3.5397 C.ar 1 UNK1 0.2200 8 N 2.7798 -2.0993 4.4643 N.ar 1 UNK1 -0.0546 9 C5 2.9761 -3.4583 4.4922 C.ar 1 UNK1 0.3390 10 C6 3.8624 -3.7173 5.5259 C.ar 1 UNK1 0.0980 11 C7 4.1928 -2.4980 6.1145 C.ar 1 UNK1 0.2596 12 N1 3.5519 -1.5352 5.4867 N.ar 1 UNK1 -0.1206 13 O2 5.0385 -2.3307 7.1649 O.3 1 UNK1 -0.4048 14 P 6.5749 -2.1062 6.7392 P.3 1 UNK1 0.3626 15 S 6.6583 -0.8830 5.3358 S.2 1 UNK1 0.0363 16 O3 7.4026 -1.5368 7.9973 O.3 1 UNK1 -0.3020 17 C8 8.6974 -0.9450 7.8736 C.3 1 UNK1 0.0548 18 C9 9.1950 -0.5134 9.2546 C.3 1 UNK1 -0.0410 19 O4 7.2115 -3.5079 6.2680 O.3 1 UNK1 -0.3020 20 C10 6.9160 -4.1123 5.0073 C.3 1 UNK1 0.0548 21 C11 7.6844 -5.4292 4.8804 C.3 1 UNK1 -0.0410 22 N2 2.3553 -4.2625 3.6155 N.ar 1 UNK1 -0.1884 23 C12 1.5410 -3.7793 2.7115 C.ar 1 UNK1 0.0646 24 C13 0.8582 -4.7073 1.7401 C.3 1 UNK1 -0.0211 25 H -1.3218 1.8631 -0.2946 H 1 UNK1 0.0262 26 H1 0.3380 1.8733 0.2514 H 1 UNK1 0.0262 27 H2 -0.9648 1.8702 1.4158 H 1 UNK1 0.0262 28 H3 -0.3227 -0.3758 -0.4939 H 1 UNK1 0.0695 29 H4 -1.6255 -0.3789 0.6705 H 1 UNK1 0.0695 30 H5 1.7936 -0.5321 3.5108 H 1 UNK1 0.1415 31 H6 4.2141 -4.6454 5.8086 H 1 UNK1 0.0757 32 H7 3.6065 -0.5758 5.7009 H 1 UNK1 0.2409 33 H8 8.6392 -0.0904 7.2324 H 1 UNK1 0.0562 34 H9 9.3772 -1.6583 7.4565 H 1 UNK1 0.0562 35 H10 8.5152 0.1999 9.6718 H 1 UNK1 0.0252 36 H11 10.1645 -0.0703 9.1619 H 1 UNK1 0.0252 37 H12 9.2532 -1.3680 9.8959 H 1 UNK1 0.0252 38 H13 7.2078 -3.4516 4.2179 H 1 UNK1 0.0562 39 H14 5.8655 -4.3046 4.9415 H 1 UNK1 0.0562 40 H15 8.7349 -5.2369 4.9462 H 1 UNK1 0.0252 41 H16 7.4631 -5.8817 3.9364 H 1 UNK1 0.0252 42 H17 7.3926 -6.0899 5.6698 H 1 UNK1 0.0252 43 H18 0.2358 -4.1387 1.0811 H 1 UNK1 0.0293 44 H19 0.2581 -5.4099 2.2797 H 1 UNK1 0.0293 45 H20 1.5958 -5.2322 1.1698 H 1 UNK1 0.0293 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 23 ar 7 6 7 ar 8 7 8 ar 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 9 22 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 17 14 15 2 18 14 16 1 19 14 19 1 20 16 17 1 21 17 18 1 22 19 20 1 23 20 21 1 24 22 23 ar 25 23 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 2 28 1 30 2 29 1 31 7 30 1 32 10 31 1 33 12 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 24 43 1 45 24 44 1 46 24 45 1 @MOLECULE FDBD03177 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1657 1.4664 -0.2602 C.3 1 UNK1 -0.0396 2 C1 -0.1045 -0.0363 -0.1650 C.ar 1 UNK1 -0.0475 3 C2 -0.3870 -0.8101 -1.2754 C.ar 1 UNK1 -0.0368 4 C3 -0.3312 -2.1890 -1.1912 C.ar 1 UNK1 0.0847 5 C4 0.0088 -2.7963 0.0096 C.ar 1 UNK1 0.1661 6 C5 0.2918 -2.0171 1.1226 C.ar 1 UNK1 0.0847 7 C6 0.2396 -0.6385 1.0311 C.ar 1 UNK1 -0.0368 8 Cl 0.7169 -2.7725 2.6268 Cl 1 UNK1 -0.0797 9 O 0.0639 -4.1520 0.0955 O.3 1 UNK1 -0.4231 10 P 1.5307 -4.7651 -0.1592 P.3 1 UNK1 0.3610 11 S 2.2965 -3.9460 -1.6476 S.2 1 UNK1 0.0363 12 O1 2.4543 -4.5017 1.1329 O.3 1 UNK1 -0.3050 13 C7 3.8766 -4.6385 1.1139 C.3 1 UNK1 0.0464 14 O2 1.4122 -6.3494 -0.4202 O.3 1 UNK1 -0.3050 15 C8 0.9200 -6.9022 -1.6426 C.3 1 UNK1 0.0464 16 Cl1 -0.6866 -3.1598 -2.5858 Cl 1 UNK1 -0.0797 17 H 0.0813 1.8943 0.6889 H 1 UNK1 0.0278 18 H1 -1.1540 1.7661 -0.5402 H 1 UNK1 0.0278 19 H2 0.5321 1.8058 -0.9969 H 1 UNK1 0.0278 20 H3 -0.6398 -0.3580 -2.1680 H 1 UNK1 0.0636 21 H4 0.4577 -0.0584 1.8563 H 1 UNK1 0.0636 22 H5 4.2696 -4.4131 2.0833 H 1 UNK1 0.0529 23 H6 4.2904 -3.9623 0.3953 H 1 UNK1 0.0529 24 H7 4.1348 -5.6425 0.8489 H 1 UNK1 0.0529 25 H8 0.9343 -7.9704 -1.5822 H 1 UNK1 0.0529 26 H9 1.5401 -6.5825 -2.4538 H 1 UNK1 0.0529 27 H10 -0.0830 -6.5676 -1.8070 H 1 UNK1 0.0529 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 5 9 1 9 6 7 ar 10 6 8 1 11 9 10 1 12 10 11 2 13 10 12 1 14 10 14 1 15 12 13 1 16 14 15 1 17 1 17 1 18 1 18 1 19 1 19 1 20 3 20 1 21 7 21 1 22 13 22 1 23 13 23 1 24 13 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE FDBD03178 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4701 1.5289 0.4110 C.3 1 UNK1 -0.0028 2 N -0.2573 0.2081 -0.1957 N.3 1 UNK1 -0.2174 3 C1 0.9511 -0.4303 0.3431 C.3 1 UNK1 -0.0028 4 P -1.6053 -0.7771 0.0161 P.3 1 UNK1 0.3987 5 O -1.2156 -2.1929 -0.1683 O.2 1 UNK1 -0.2429 6 N1 -2.2192 -0.5618 1.5683 N.3 1 UNK1 -0.2174 7 C2 -3.4901 -1.2793 1.7360 C.3 1 UNK1 -0.0028 8 C3 -1.2420 -0.9775 2.5833 C.3 1 UNK1 -0.0028 9 N2 -2.7526 -0.3780 -1.0857 N.pl3 1 UNK1 0.0337 10 C4 -3.6876 0.6360 -0.9832 C.cat 1 UNK1 0.4477 11 N3 -3.8196 1.4627 0.0232 N.2 1 UNK1 -0.1217 12 N4 -4.4384 0.6232 -2.1022 N.pl3 1 UNK1 -0.1416 13 C5 -4.0361 -0.3354 -2.9049 C.3 1 UNK1 0.3127 14 C6 -4.6234 -0.6504 -4.2232 C.ar 1 UNK1 0.0647 15 C7 -4.1108 -1.7015 -4.9863 C.ar 1 UNK1 -0.0469 16 C8 -4.6643 -1.9905 -6.2163 C.ar 1 UNK1 -0.0610 17 C9 -5.7251 -1.2416 -6.6943 C.ar 1 UNK1 -0.0617 18 C10 -6.2377 -0.1984 -5.9436 C.ar 1 UNK1 -0.0610 19 C11 -5.6975 0.0979 -4.7094 C.ar 1 UNK1 -0.0469 20 N5 -2.9814 -0.9929 -2.3283 N.3 1 UNK1 -0.1176 21 H 0.3998 2.1340 0.2624 H 1 UNK1 0.0396 22 H1 -0.6504 1.4149 1.4595 H 1 UNK1 0.0396 23 H2 -1.3147 1.9999 -0.0470 H 1 UNK1 0.0396 24 H3 1.7915 0.2155 0.1959 H 1 UNK1 0.0396 25 H4 1.1207 -1.3574 -0.1634 H 1 UNK1 0.0396 26 H5 0.8213 -0.6139 1.3892 H 1 UNK1 0.0396 27 H6 -4.1824 -0.9586 0.9859 H 1 UNK1 0.0396 28 H7 -3.8923 -1.0705 2.7053 H 1 UNK1 0.0396 29 H8 -3.3212 -2.3314 1.6390 H 1 UNK1 0.0396 30 H9 -0.3275 -0.4411 2.4388 H 1 UNK1 0.0396 31 H10 -1.0578 -2.0276 2.4921 H 1 UNK1 0.0396 32 H11 -1.6289 -0.7667 3.5584 H 1 UNK1 0.0396 33 H12 -3.2193 1.3920 0.8003 H 1 UNK1 0.3068 34 H13 -5.1804 1.2422 -2.2906 H 1 UNK1 0.3043 35 H14 -3.3197 -2.2608 -4.6309 H 1 UNK1 0.0626 36 H15 -4.2864 -2.7670 -6.7813 H 1 UNK1 0.0618 37 H16 -6.1359 -1.4621 -7.6150 H 1 UNK1 0.0618 38 H17 -7.0260 0.3593 -6.3079 H 1 UNK1 0.0618 39 H18 -6.0862 0.8707 -4.1467 H 1 UNK1 0.0626 40 H19 -2.4808 -1.7496 -2.7105 H 1 UNK1 0.3532 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 4 9 1 7 6 7 1 8 6 8 1 9 9 20 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 20 1 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 1 23 1 25 3 24 1 26 3 25 1 27 3 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE FDBD03179 65 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.0816 -1.5533 -1.0339 C.3 1 UNK1 -0.0653 2 C1 -3.5828 -1.8595 -1.0618 C.3 1 UNK1 -0.0559 3 C2 -3.3104 -2.9826 -2.0645 C.3 1 UNK1 -0.0533 4 C3 -1.8116 -3.2888 -2.0924 C.3 1 UNK1 -0.0531 5 C4 -1.5391 -4.4119 -3.0950 C.3 1 UNK1 -0.0531 6 C5 -0.0403 -4.7182 -3.1230 C.3 1 UNK1 -0.0531 7 C6 0.2321 -5.8413 -4.1256 C.3 1 UNK1 -0.0530 8 C7 1.7309 -6.1475 -4.1536 C.3 1 UNK1 -0.0527 9 C8 2.0034 -7.2706 -5.1562 C.3 1 UNK1 -0.0486 10 C9 3.5021 -7.5768 -5.1841 C.3 1 UNK1 -0.0245 11 P 3.8474 -8.8041 -6.4872 P.3 1 UNK1 -0.0425 12 C10 2.9456 -8.3545 -7.9956 C.ar 1 UNK1 -0.0191 13 C11 1.5638 -8.3157 -7.9891 C.ar 1 UNK1 -0.0539 14 C12 0.8765 -7.9731 -9.1385 C.ar 1 UNK1 -0.0612 15 C13 1.5711 -7.6688 -10.2943 C.ar 1 UNK1 -0.0617 16 C14 2.9529 -7.7067 -10.3005 C.ar 1 UNK1 -0.0612 17 C15 3.6403 -8.0451 -9.1499 C.ar 1 UNK1 -0.0539 18 C16 5.6278 -8.8338 -6.8334 C.ar 1 UNK1 -0.0191 19 C17 6.3908 -7.6993 -6.6288 C.ar 1 UNK1 -0.0539 20 C18 7.7475 -7.7219 -6.8926 C.ar 1 UNK1 -0.0612 21 C19 8.3414 -8.8792 -7.3606 C.ar 1 UNK1 -0.0617 22 C20 7.5787 -10.0139 -7.5643 C.ar 1 UNK1 -0.0612 23 C21 6.2227 -9.9925 -7.2964 C.ar 1 UNK1 -0.0539 24 C22 3.3125 -10.4452 -5.9293 C.ar 1 UNK1 -0.0191 25 C23 3.3289 -10.7567 -4.5826 C.ar 1 UNK1 -0.0539 26 C24 2.9212 -12.0073 -4.1575 C.ar 1 UNK1 -0.0612 27 C25 2.4967 -12.9461 -5.0790 C.ar 1 UNK1 -0.0617 28 C26 2.4794 -12.6343 -6.4256 C.ar 1 UNK1 -0.0612 29 C27 2.8830 -11.3823 -6.8503 C.ar 1 UNK1 -0.0539 30 H -5.2722 -0.7679 -0.3327 H 1 UNK1 0.0230 31 H1 -5.6195 -2.4308 -0.7415 H 1 UNK1 0.0230 32 H2 -5.4013 -1.2471 -2.0080 H 1 UNK1 0.0230 33 H3 -3.2631 -2.1657 -0.0877 H 1 UNK1 0.0263 34 H4 -3.0448 -0.9820 -1.3542 H 1 UNK1 0.0263 35 H5 -3.6301 -2.6764 -3.0386 H 1 UNK1 0.0265 36 H6 -3.8484 -3.8601 -1.7721 H 1 UNK1 0.0265 37 H7 -1.4919 -3.5950 -1.1183 H 1 UNK1 0.0265 38 H8 -1.2737 -2.4113 -2.3849 H 1 UNK1 0.0265 39 H9 -1.8588 -4.1057 -4.0691 H 1 UNK1 0.0265 40 H10 -2.0770 -5.2894 -2.8025 H 1 UNK1 0.0265 41 H11 0.2794 -5.0244 -2.1489 H 1 UNK1 0.0265 42 H12 0.4976 -3.8407 -3.4155 H 1 UNK1 0.0265 43 H13 -0.0876 -5.5351 -5.0997 H 1 UNK1 0.0265 44 H14 -0.3058 -6.7188 -3.8331 H 1 UNK1 0.0265 45 H15 2.0506 -6.4537 -3.1795 H 1 UNK1 0.0265 46 H16 2.2688 -5.2700 -4.4461 H 1 UNK1 0.0265 47 H17 1.6837 -6.9644 -6.1303 H 1 UNK1 0.0269 48 H18 1.4655 -8.1481 -4.8637 H 1 UNK1 0.0269 49 H19 3.8037 -7.9693 -4.2355 H 1 UNK1 0.0319 50 H20 4.0460 -6.6781 -5.3874 H 1 UNK1 0.0319 51 H21 1.0453 -8.5425 -7.1261 H 1 UNK1 0.0624 52 H22 -0.1551 -7.9445 -9.1337 H 1 UNK1 0.0618 53 H23 1.0581 -7.4133 -11.1525 H 1 UNK1 0.0618 54 H24 3.4714 -7.4824 -11.1642 H 1 UNK1 0.0618 55 H25 4.6721 -8.0667 -9.1527 H 1 UNK1 0.0624 56 H26 5.9475 -6.8355 -6.2791 H 1 UNK1 0.0624 57 H27 8.3170 -6.8749 -6.7402 H 1 UNK1 0.0618 58 H28 9.3542 -8.8960 -7.5579 H 1 UNK1 0.0618 59 H29 8.0216 -10.8770 -7.9164 H 1 UNK1 0.0618 60 H30 5.6545 -10.8416 -7.4421 H 1 UNK1 0.0624 61 H31 3.6455 -10.0557 -3.8946 H 1 UNK1 0.0624 62 H32 2.9338 -12.2400 -3.1522 H 1 UNK1 0.0618 63 H33 2.1927 -13.8798 -4.7616 H 1 UNK1 0.0618 64 H34 2.1652 -13.3362 -7.1138 H 1 UNK1 0.0618 65 H35 2.8637 -11.1472 -7.8550 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 18 1 13 11 24 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 18 23 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 24 29 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 4 38 1 41 5 39 1 42 5 40 1 43 6 41 1 44 6 42 1 45 7 43 1 46 7 44 1 47 8 45 1 48 8 46 1 49 9 47 1 50 9 48 1 51 10 49 1 52 10 50 1 53 13 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 19 56 1 59 20 57 1 60 21 58 1 61 22 59 1 62 23 60 1 63 25 61 1 64 26 62 1 65 27 63 1 66 28 64 1 67 29 65 1 @MOLECULE FDBD03182 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0168 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1115 3 N 0.0085 -0.7805 -1.0342 N.2 1 UNK1 -0.0767 4 O 0.0262 -1.9587 -0.7916 O.3 1 UNK1 -0.3099 5 C2 0.0358 -2.2339 0.5271 C.2 1 UNK1 0.3875 6 O1 0.0535 -3.3269 1.0624 O.2 1 UNK1 -0.2407 7 C3 0.0255 -0.9042 1.1764 C.2 1 UNK1 0.1916 8 N1 0.0295 -0.6014 2.4616 N.2 1 UNK1 -0.1734 9 N2 0.0439 -1.5409 3.3455 N.pl3 1 UNK1 -0.2356 10 C4 0.0482 -1.2210 4.7035 C.ar 1 UNK1 0.0666 11 C5 0.0312 0.1092 5.1061 C.ar 1 UNK1 -0.0377 12 C6 0.0351 0.4220 6.4509 C.ar 1 UNK1 -0.0599 13 C7 0.0558 -0.5862 7.3978 C.ar 1 UNK1 -0.0603 14 C8 0.0728 -1.9110 7.0022 C.ar 1 UNK1 -0.0415 15 C9 0.0638 -2.2326 5.6581 C.ar 1 UNK1 0.0634 16 Cl 0.0845 -3.8960 5.1619 Cl 1 UNK1 -0.0816 17 H -0.0191 1.8539 1.0210 H 1 UNK1 0.0294 18 H1 -0.8989 1.8503 -0.4886 H 1 UNK1 0.0294 19 H2 0.8482 1.8741 -0.4957 H 1 UNK1 0.0294 20 H3 0.0519 -2.4836 3.0618 H 1 UNK1 0.1744 21 H4 0.0157 0.8623 4.4006 H 1 UNK1 0.0637 22 H5 0.0226 1.4096 6.7501 H 1 UNK1 0.0618 23 H6 0.0586 -0.3490 8.4022 H 1 UNK1 0.0618 24 H7 0.0922 -2.6605 7.7114 H 1 UNK1 0.0633 @BOND 1 1 2 1 2 2 7 1 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 1 17 1 19 1 18 1 20 1 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBD03183 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0036 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.1379 3 C2 -1.0713 -0.8273 0.0024 C.ar 1 UNK1 0.0431 4 C3 -0.5048 -2.1286 -0.0072 C.ar 1 UNK1 0.2524 5 N 0.7909 -1.9630 -0.0122 N.ar 1 UNK1 -0.0401 6 O 1.0877 -0.7908 -0.0130 O.2 1 UNK1 -0.3565 7 O1 -1.1750 -3.3086 -0.0106 O.3 1 UNK1 -0.4904 8 H 0.9855 1.8732 0.0078 H 1 UNK1 0.0309 9 H1 -0.5236 1.8478 0.8882 H 1 UNK1 0.0309 10 H2 -0.5316 1.8573 -0.8591 H 1 UNK1 0.0309 11 H3 -2.0704 -0.5690 0.0083 H 1 UNK1 0.0706 12 H4 -2.1120 -3.3152 -0.0064 H 1 UNK1 0.2938 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 7 12 1 @MOLECULE FDBD03184 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0168 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1115 3 N 0.0085 -0.7805 -1.0342 N.2 1 UNK1 -0.0767 4 O 0.0255 -1.9587 -0.7916 O.3 1 UNK1 -0.3099 5 C2 0.0344 -2.2341 0.5270 C.2 1 UNK1 0.3875 6 O1 0.0520 -3.3271 1.0622 O.2 1 UNK1 -0.2407 7 C3 0.0255 -0.9042 1.1764 C.2 1 UNK1 0.1916 8 N1 0.0294 -0.6016 2.4615 N.2 1 UNK1 -0.1734 9 N2 0.0422 -1.5411 3.3453 N.pl3 1 UNK1 -0.2369 10 C4 0.0464 -1.2213 4.7032 C.ar 1 UNK1 0.0497 11 C5 0.0308 0.1094 5.1057 C.ar 1 UNK1 -0.0391 12 C6 0.0344 0.4227 6.4503 C.ar 1 UNK1 -0.0586 13 C7 0.0536 -0.5852 7.3972 C.ar 1 UNK1 -0.0433 14 C8 0.0696 -1.9112 7.0010 C.ar 1 UNK1 0.0428 15 C9 0.0602 -2.2321 5.6566 C.ar 1 UNK1 -0.0208 16 Cl 0.0947 -3.1724 8.1936 Cl 1 UNK1 -0.0835 17 H -0.0191 1.8539 1.0210 H 1 UNK1 0.0294 18 H1 -0.8989 1.8503 -0.4886 H 1 UNK1 0.0294 19 H2 0.8482 1.8741 -0.4957 H 1 UNK1 0.0294 20 H3 0.0490 -2.4838 3.0616 H 1 UNK1 0.1744 21 H4 0.0165 0.8623 4.4000 H 1 UNK1 0.0637 22 H5 0.0227 1.4104 6.7493 H 1 UNK1 0.0619 23 H6 0.0560 -0.3480 8.4016 H 1 UNK1 0.0632 24 H7 0.0634 -3.2210 5.3613 H 1 UNK1 0.0651 @BOND 1 1 2 1 2 2 7 1 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 16 1 18 1 17 1 19 1 18 1 20 1 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 15 24 1 @MOLECULE FDBD03185 60 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 0.0231 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.2080 3 C2 0.0084 -0.7958 -1.0953 C.3 1 UNK1 0.0403 4 C3 0.0287 -2.1267 -0.6656 C.3 1 UNK1 0.1819 5 C4 0.0426 -3.3426 -1.5559 C.3 1 UNK1 0.4375 6 F 1.3657 -3.7003 -1.8362 F 1 UNK1 -0.1643 7 F1 -0.5997 -4.4028 -0.9073 F 1 UNK1 -0.1643 8 F2 -0.6255 -3.0534 -2.7506 F 1 UNK1 -0.1643 9 N 0.0344 -2.1338 0.6427 N.4 1 UNK1 -0.1579 10 N1 0.0233 -0.8055 1.0876 N.4 1 UNK1 -0.1035 11 C5 0.0249 -0.3643 2.4846 C.3 1 UNK1 0.2491 12 C6 1.4462 -0.1997 2.9577 C.2 1 UNK1 0.2836 13 O 2.3671 -0.4284 2.2023 O.2 1 UNK1 -0.2685 14 N2 1.6940 0.2016 4.2203 N.am 1 UNK1 -0.2962 15 C7 0.5890 0.4764 5.1488 C.3 1 UNK1 0.0155 16 C8 0.7680 1.8845 5.7252 C.3 1 UNK1 -0.0283 17 C9 2.1594 2.0018 6.3516 C.3 1 UNK1 0.0106 18 C10 3.2253 1.7812 5.2758 C.3 1 UNK1 -0.0283 19 C11 3.0742 0.3666 4.6961 C.3 1 UNK1 0.0155 20 C12 2.3265 3.3749 6.9498 C.3 1 UNK1 0.0822 21 N3 2.5692 3.6081 8.1914 N.3 1 UNK1 -0.2424 22 C13 2.6893 4.8788 8.5569 C.3 1 UNK1 0.0958 23 C14 2.5339 5.7587 7.5410 C.3 1 UNK1 0.0046 24 S 2.2270 4.8373 6.0711 S.3 1 UNK1 -0.0796 25 C15 2.9661 5.2934 9.9439 C.2 1 UNK1 0.1097 26 N4 3.0879 6.5108 10.3605 N.2 1 UNK1 -0.0867 27 O1 3.3592 6.5922 11.7458 O.2 1 UNK1 -0.3849 28 C16 3.0092 5.3231 12.3341 C.3 1 UNK1 0.1641 29 C17 3.1508 4.3650 11.1292 C.3 1 UNK1 0.0389 30 C18 3.9702 4.9557 13.4353 C.3 1 UNK1 0.0659 31 C19 5.3303 5.1428 13.2586 C.3 1 UNK1 0.1329 32 C20 6.2124 4.8049 14.2711 C.3 1 UNK1 -0.0259 33 C21 5.7353 4.2809 15.4577 C.3 1 UNK1 -0.0563 34 C22 4.3776 4.0932 15.6350 C.3 1 UNK1 -0.0259 35 C23 3.4931 4.4362 14.6262 C.3 1 UNK1 0.1329 36 F3 2.1659 4.2526 14.7998 F 1 UNK1 -0.2050 37 F4 5.7969 5.6546 12.0986 F 1 UNK1 -0.2050 38 H -0.0191 1.8539 1.0210 H 1 UNK1 0.0337 39 H1 -0.8989 1.8503 -0.4886 H 1 UNK1 0.0337 40 H2 0.8482 1.8741 -0.4957 H 1 UNK1 0.0337 41 H3 -0.0002 -0.4744 -2.0759 H 1 UNK1 0.0702 42 H4 0.0447 -2.9344 1.2156 H 1 UNK1 0.2365 43 H5 -0.4702 -1.0947 3.0899 H 1 UNK1 0.1157 44 H6 -0.4880 0.5714 2.5637 H 1 UNK1 0.1157 45 H7 0.5991 -0.2412 5.9425 H 1 UNK1 0.0465 46 H8 -0.3455 0.4110 4.6317 H 1 UNK1 0.0465 47 H9 0.0234 2.0619 6.4728 H 1 UNK1 0.0287 48 H10 0.6650 2.6076 4.9432 H 1 UNK1 0.0287 49 H11 2.2684 1.2626 7.1175 H 1 UNK1 0.0370 50 H12 4.1979 1.8884 5.7087 H 1 UNK1 0.0287 51 H13 3.1034 2.5037 4.4960 H 1 UNK1 0.0287 52 H14 3.7548 0.2362 3.8808 H 1 UNK1 0.0465 53 H15 3.2918 -0.3626 5.4483 H 1 UNK1 0.0465 54 H16 2.5859 6.7868 7.6141 H 1 UNK1 0.0716 55 H17 2.0409 5.3066 12.7891 H 1 UNK1 0.0817 56 H18 4.1169 3.9053 11.1128 H 1 UNK1 0.0370 57 H19 2.4534 3.5537 11.1467 H 1 UNK1 0.0370 58 H20 7.2264 4.9444 14.1396 H 1 UNK1 0.0646 59 H21 6.3934 4.0296 16.2119 H 1 UNK1 0.0619 60 H22 4.0228 3.6973 16.5195 H 1 UNK1 0.0646 @BOND 1 1 2 1 2 2 10 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 7 1 9 5 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 am 15 14 19 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 20 1 21 18 19 1 22 20 24 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 25 1 27 23 24 1 28 25 29 1 29 25 26 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 30 35 1 35 30 31 1 36 31 32 1 37 31 37 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 1 38 1 43 1 39 1 44 1 40 1 45 3 41 1 46 9 42 1 47 11 43 1 48 11 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 23 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 32 58 1 63 33 59 1 64 34 60 1 @MOLECULE FDBD03186 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0131 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0477 3 C2 -1.4350 -0.5723 0.1355 C.3 1 UNK1 0.0340 4 C3 -1.6375 -0.5259 1.6711 C.3 1 UNK1 0.1332 5 C4 -2.6536 -1.5528 2.1001 C.ar 1 UNK1 -0.0133 6 C5 -2.2594 -2.8556 2.3421 C.ar 1 UNK1 -0.0545 7 C6 -3.1908 -3.7979 2.7356 C.ar 1 UNK1 -0.0430 8 C7 -4.5179 -3.4372 2.8872 C.ar 1 UNK1 0.0410 9 C8 -4.9117 -2.1332 2.6449 C.ar 1 UNK1 -0.0430 10 C9 -3.9784 -1.1905 2.2569 C.ar 1 UNK1 -0.0545 11 Cl -5.6884 -4.6204 3.3809 Cl 1 UNK1 -0.0835 12 O -0.3418 -0.8445 2.2092 O.3 1 UNK1 -0.3184 13 N 0.6829 -0.5249 1.2101 N.4 1 UNK1 0.4025 14 C10 1.6438 0.4540 1.7361 C.3 1 UNK1 -0.0113 15 C11 0.6681 -0.5188 -1.2480 C.ar 1 UNK1 0.0221 16 C12 2.0369 -0.7390 -1.2745 C.ar 1 UNK1 -0.0501 17 C13 2.6064 -1.2129 -2.4462 C.ar 1 UNK1 -0.0431 18 C14 1.7966 -1.4486 -3.5413 C.ar 1 UNK1 0.0276 19 N1 0.4982 -1.2274 -3.4801 N.ar 1 UNK1 -0.2628 20 C15 -0.0784 -0.7827 -2.3805 C.ar 1 UNK1 0.0363 21 H -0.4947 1.8711 0.9043 H 1 UNK1 0.0291 22 H1 -0.5604 1.8798 -0.8418 H 1 UNK1 0.0291 23 H2 0.9845 1.8963 -0.0255 H 1 UNK1 0.0291 24 H3 -1.4969 -1.5732 -0.2378 H 1 UNK1 0.0357 25 H4 -2.1731 -0.0331 -0.4206 H 1 UNK1 0.0357 26 H5 -2.0004 0.4223 2.0089 H 1 UNK1 0.0705 27 H6 -1.2695 -3.1246 2.2289 H 1 UNK1 0.0622 28 H7 -2.8964 -4.7704 2.9163 H 1 UNK1 0.0632 29 H8 -5.9021 -1.8645 2.7539 H 1 UNK1 0.0632 30 H9 -4.2706 -0.2159 2.0842 H 1 UNK1 0.0622 31 H10 1.2122 -1.3646 0.9752 H 1 UNK1 0.2382 32 H11 1.1287 1.3549 1.9966 H 1 UNK1 0.0788 33 H12 2.3803 0.6673 0.9898 H 1 UNK1 0.0788 34 H13 2.1222 0.0527 2.6050 H 1 UNK1 0.0788 35 H14 2.6179 -0.5545 -0.4418 H 1 UNK1 0.0623 36 H15 3.6221 -1.3875 -2.5002 H 1 UNK1 0.0633 37 H16 2.2131 -1.8018 -4.4170 H 1 UNK1 0.0829 38 H17 -1.0989 -0.6300 -2.3657 H 1 UNK1 0.0834 @BOND 1 1 2 1 2 2 13 1 3 2 3 1 4 2 15 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 11 1 14 9 10 ar 15 12 13 1 16 13 14 1 17 15 20 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 21 1 24 1 22 1 25 1 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 20 38 1 @MOLECULE FDBD03187 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8419 0.4462 0.5111 C.2 1 UNK1 -0.1018 2 C1 -1.5033 -0.8192 0.5018 C.2 1 UNK1 -0.0808 3 C2 -0.0834 -1.2171 0.1909 C.3 1 UNK1 0.0226 4 S 0.6605 -1.9876 1.6500 S.3 1 UNK1 -0.0315 5 C3 2.2682 -2.3426 1.0224 C.2 1 UNK1 0.4223 6 O 2.5528 -2.0473 -0.1223 O.2 1 UNK1 -0.2281 7 N 3.1824 -2.9414 1.8111 N.am 1 UNK1 0.0974 8 C4 4.4244 -3.3784 1.4154 C.2 1 UNK1 0.3430 9 C5 5.0482 -3.9325 2.5230 C.2 1 UNK1 0.1901 10 C6 6.4033 -4.5288 2.5579 C.ar 1 UNK1 0.0028 11 C7 7.5307 -3.7071 2.5430 C.ar 1 UNK1 -0.0532 12 C8 8.7904 -4.2686 2.5761 C.ar 1 UNK1 -0.0612 13 C9 8.9370 -5.6436 2.6240 C.ar 1 UNK1 -0.0615 14 C10 7.8231 -6.4637 2.6389 C.ar 1 UNK1 -0.0583 15 C11 6.5577 -5.9139 2.6115 C.ar 1 UNK1 -0.0422 16 C12 5.3452 -6.8087 2.6278 C.3 1 UNK1 -0.0391 17 C13 4.1531 -3.8242 3.6142 C.2 1 UNK1 0.4623 18 O1 4.3617 -4.2062 4.7520 O.2 1 UNK1 -0.2097 19 N1 3.0323 -3.2196 3.1749 N.am 1 UNK1 0.0351 20 C14 1.8516 -2.9126 3.9859 C.3 1 UNK1 0.1925 21 C15 1.0441 -4.1918 4.2157 C.3 1 UNK1 0.0009 22 C16 2.2936 -2.3395 5.3339 C.3 1 UNK1 0.0009 23 N2 4.9502 -3.2838 0.1557 N.pl3 1 UNK1 -0.2458 24 H -2.8143 0.7186 0.7240 H 1 UNK1 0.0532 25 H1 -1.1363 1.1707 0.3055 H 1 UNK1 0.0532 26 H2 -2.2089 -1.5437 0.7074 H 1 UNK1 0.0575 27 H3 0.4794 -0.3482 -0.0796 H 1 UNK1 0.0424 28 H4 -0.0778 -1.9130 -0.6219 H 1 UNK1 0.0424 29 H5 7.4225 -2.6814 2.5073 H 1 UNK1 0.0624 30 H6 9.6251 -3.6618 2.5651 H 1 UNK1 0.0618 31 H7 9.8813 -6.0591 2.6487 H 1 UNK1 0.0618 32 H8 7.9387 -7.4887 2.6706 H 1 UNK1 0.0620 33 H9 4.4592 -6.2093 2.6022 H 1 UNK1 0.0278 34 H10 5.3502 -7.3999 3.5196 H 1 UNK1 0.0278 35 H11 5.3653 -7.4522 1.7732 H 1 UNK1 0.0278 36 H12 1.2448 -2.1946 3.4748 H 1 UNK1 0.1095 37 H13 1.6510 -4.9097 4.7268 H 1 UNK1 0.0295 38 H14 0.7349 -4.5926 3.2730 H 1 UNK1 0.0295 39 H15 0.1817 -3.9676 4.8080 H 1 UNK1 0.0295 40 H16 2.9004 -3.0575 5.8450 H 1 UNK1 0.0295 41 H17 1.4312 -2.1153 5.9262 H 1 UNK1 0.0295 42 H18 2.8583 -1.4450 5.1732 H 1 UNK1 0.0295 43 H19 4.4248 -2.8709 -0.5673 H 1 UNK1 0.2883 44 H20 5.8539 -3.6287 -0.0277 H 1 UNK1 0.2883 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 am 7 7 19 1 8 7 8 1 9 8 9 2 10 8 23 1 11 9 10 1 12 9 17 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 1 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 20 22 1 25 1 24 1 26 1 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 @MOLECULE FDBD03188 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0438 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0547 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0041 4 C3 0.8700 -2.0108 1.1719 C.ar 1 UNK1 -0.0089 5 C4 -0.1182 -2.8151 1.7109 C.ar 1 UNK1 0.0470 6 C5 -0.0007 -4.1920 1.6470 C.ar 1 UNK1 -0.0247 7 C6 1.1046 -4.7647 1.0437 C.ar 1 UNK1 0.0438 8 C7 2.0923 -3.9604 0.5038 C.ar 1 UNK1 -0.0247 9 C8 1.9728 -2.5835 0.5640 C.ar 1 UNK1 0.0470 10 Cl 3.2123 -1.5743 -0.1134 Cl 1 UNK1 -0.0832 11 Cl1 1.2525 -6.4925 0.9645 Cl 1 UNK1 -0.0835 12 Cl2 -1.5052 -2.0964 2.4680 Cl 1 UNK1 -0.0832 13 N -1.3723 -0.5112 0.0124 N.am 1 UNK1 -0.1739 14 C9 -2.1969 -0.2023 1.0328 C.2 1 UNK1 0.2774 15 O -1.8000 0.4972 1.9449 O.2 1 UNK1 -0.2676 16 C10 -3.5800 -0.7126 1.0433 C.3 1 UNK1 0.1341 17 C11 -4.1639 -1.5171 0.0854 C.3 1 UNK1 0.2099 18 N1 -5.4276 -1.7516 0.4736 N.4 1 UNK1 -0.1169 19 C12 -6.4092 -2.5624 -0.2511 C.3 1 UNK1 0.1639 20 N2 -5.6489 -1.0913 1.6873 N.4 1 UNK1 -0.1612 21 C13 -4.5542 -0.4749 2.0386 C.3 1 UNK1 0.1567 22 C14 -4.3650 0.3542 3.2828 C.3 1 UNK1 0.2847 23 F -5.1902 -0.1368 4.3002 F 1 UNK1 -0.2021 24 F1 -3.0288 0.2838 3.6913 F 1 UNK1 -0.2021 25 O1 -1.8345 -1.3257 -1.0496 O.3 1 UNK1 -0.2799 26 C15 -1.6267 -2.7243 -0.8423 C.3 1 UNK1 0.0624 27 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0248 28 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0248 29 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0248 30 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0526 31 H4 0.1941 -0.2400 2.1197 H 1 UNK1 0.0333 32 H5 1.7168 -0.0712 1.2796 H 1 UNK1 0.0333 33 H6 -0.7377 -4.7920 2.0494 H 1 UNK1 0.0647 34 H7 2.9182 -4.3876 0.0562 H 1 UNK1 0.0647 35 H8 -3.7121 -1.8729 -0.7715 H 1 UNK1 0.1408 36 H9 -5.9650 -2.9444 -1.1464 H 1 UNK1 0.1016 37 H10 -7.2553 -1.9576 -0.5027 H 1 UNK1 0.1016 38 H11 -6.7243 -3.3774 0.3665 H 1 UNK1 0.1016 39 H12 -6.4932 -1.0918 2.1936 H 1 UNK1 0.2364 40 H13 -4.6215 1.3721 3.0756 H 1 UNK1 0.1089 41 H14 -2.0006 -3.2690 -1.6839 H 1 UNK1 0.0547 42 H15 -2.1437 -3.0345 0.0416 H 1 UNK1 0.0547 43 H16 -0.5802 -2.9165 -0.7294 H 1 UNK1 0.0547 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 6 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar 13 9 10 1 14 13 14 am 15 13 25 1 16 14 15 2 17 14 16 1 18 16 21 1 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 25 26 1 28 1 27 1 29 1 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 6 33 1 35 8 34 1 36 17 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 22 40 1 42 26 41 1 43 26 42 1 44 26 43 1 @MOLECULE FDBD03189 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5439 -2.7480 -0.3021 C.3 1 UNK1 -0.0653 2 C1 2.0443 -2.4472 -0.2601 C.3 1 UNK1 -0.0552 3 C2 1.2653 -3.7566 -0.1202 C.3 1 UNK1 -0.0439 4 C3 -0.2343 -3.4558 -0.0782 C.3 1 UNK1 0.0002 5 S -1.1559 -5.0048 0.0872 S.3 1 UNK1 -0.0991 6 C4 -2.8032 -4.3798 0.1097 C.2 1 UNK1 0.1314 7 N -3.0168 -3.0858 0.0150 N.2 1 UNK1 -0.2326 8 C5 -4.2961 -2.6088 -0.0863 C.ar 1 UNK1 0.0838 9 C6 -4.7700 -1.6450 0.8126 C.ar 1 UNK1 -0.0333 10 C7 -6.0702 -1.1957 0.6666 C.ar 1 UNK1 -0.0416 11 C8 -6.8535 -1.7076 -0.3525 C.ar 1 UNK1 0.0277 12 N1 -6.3810 -2.6150 -1.1850 N.ar 1 UNK1 -0.2612 13 C9 -5.1488 -3.0706 -1.0910 C.ar 1 UNK1 0.0529 14 S1 -4.1643 -5.4888 0.2591 S.3 1 UNK1 -0.0944 15 C10 -3.2899 -7.0717 0.1821 C.3 1 UNK1 0.0253 16 C11 -4.2906 -8.1984 0.1736 C.ar 1 UNK1 -0.0371 17 C12 -4.7197 -8.7508 1.3659 C.ar 1 UNK1 -0.0575 18 C13 -5.6377 -9.7843 1.3581 C.ar 1 UNK1 -0.0578 19 C14 -6.1268 -10.2652 0.1579 C.ar 1 UNK1 -0.0420 20 C15 -5.6983 -9.7123 -1.0344 C.ar 1 UNK1 -0.0578 21 C16 -4.7836 -8.6759 -1.0264 C.ar 1 UNK1 -0.0575 22 C17 -7.1267 -11.3927 0.1493 C.3 1 UNK1 -0.0127 23 C18 -8.3808 -10.9679 0.9160 C.3 1 UNK1 -0.0560 24 C19 -7.5019 -11.7306 -1.2949 C.3 1 UNK1 -0.0560 25 C20 -6.5127 -12.6241 0.8183 C.3 1 UNK1 -0.0560 26 H 4.0887 -1.8323 -0.3999 H 1 UNK1 0.0230 27 H1 3.7574 -3.3811 -1.1379 H 1 UNK1 0.0230 28 H2 3.8343 -3.2409 0.6021 H 1 UNK1 0.0230 29 H3 1.7539 -1.9543 -1.1643 H 1 UNK1 0.0263 30 H4 1.8308 -1.8141 0.5756 H 1 UNK1 0.0263 31 H5 1.5557 -4.2495 0.7840 H 1 UNK1 0.0273 32 H6 1.4788 -4.3897 -0.9559 H 1 UNK1 0.0273 33 H7 -0.5247 -2.9628 -0.9824 H 1 UNK1 0.0380 34 H8 -0.4478 -2.8227 0.7576 H 1 UNK1 0.0380 35 H9 -4.1649 -1.2795 1.5644 H 1 UNK1 0.0640 36 H10 -6.4520 -0.4860 1.3112 H 1 UNK1 0.0633 37 H11 -7.8238 -1.3739 -0.4631 H 1 UNK1 0.0829 38 H12 -4.8107 -3.7747 -1.7655 H 1 UNK1 0.0851 39 H13 -2.6513 -7.1683 1.0352 H 1 UNK1 0.0429 40 H14 -2.7011 -7.1109 -0.7105 H 1 UNK1 0.0429 41 H15 -4.3547 -8.3916 2.2619 H 1 UNK1 0.0621 42 H16 -5.9579 -10.1968 2.2482 H 1 UNK1 0.0621 43 H17 -6.0613 -10.0733 -1.9305 H 1 UNK1 0.0621 44 H18 -4.4688 -8.2586 -1.9162 H 1 UNK1 0.0621 45 H19 -8.8102 -10.1067 0.4482 H 1 UNK1 0.0238 46 H20 -8.1184 -10.7315 1.9260 H 1 UNK1 0.0238 47 H21 -9.0908 -11.7684 0.9100 H 1 UNK1 0.0238 48 H22 -7.9313 -10.8694 -1.7627 H 1 UNK1 0.0238 49 H23 -8.2119 -12.5310 -1.3010 H 1 UNK1 0.0238 50 H24 -6.6249 -12.0277 -1.8311 H 1 UNK1 0.0238 51 H25 -6.2503 -12.3877 1.8283 H 1 UNK1 0.0238 52 H26 -5.6357 -12.9212 0.2822 H 1 UNK1 0.0238 53 H27 -7.2227 -13.4246 0.8123 H 1 UNK1 0.0238 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 14 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 14 15 1 16 15 16 1 17 16 21 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 22 23 1 25 22 24 1 26 22 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 3 32 1 34 4 33 1 35 4 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 13 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 20 43 1 45 21 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1 @MOLECULE FDBD03190 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3788 0.0096 C.3 1 UNK1 -0.0420 2 C1 1.1944 2.0588 0.0017 C.3 1 UNK1 -0.0075 3 C2 2.3741 1.3408 -0.0134 C.3 1 UNK1 0.0440 4 N 2.3633 0.0210 -0.0208 N.4 1 UNK1 0.4751 5 O 3.5935 -0.6799 -0.0363 O.3 1 UNK1 -0.2915 6 C3 1.2277 -0.6646 -0.0137 C.3 1 UNK1 0.1109 7 C4 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0061 8 S 1.2706 -2.4260 -0.0241 S.3 1 UNK1 -0.0298 9 S1 1.3013 -2.8984 1.9704 S.3 1 UNK1 -0.0298 10 C5 -0.4057 -2.8860 2.4070 C.3 1 UNK1 0.1109 11 C6 -0.9964 -1.7054 2.8496 C.3 1 UNK1 0.0061 12 C7 -2.3371 -1.7102 3.1889 C.3 1 UNK1 -0.0420 13 C8 -3.0463 -2.8990 3.0744 C.3 1 UNK1 -0.0075 14 C9 -2.3979 -4.0340 2.6285 C.3 1 UNK1 0.0440 15 N1 -1.1185 -4.0002 2.3061 N.4 1 UNK1 0.4751 16 O1 -0.4887 -5.1846 1.8525 O.3 1 UNK1 -0.2915 17 H -0.5436 1.6825 0.8900 H 1 UNK1 0.0269 18 H1 -0.4691 1.6394 -0.9244 H 1 UNK1 0.0269 19 H2 1.2136 2.6718 0.8785 H 1 UNK1 0.0318 20 H3 1.1942 2.5644 -0.9413 H 1 UNK1 0.0318 21 H4 2.9220 1.6363 0.8569 H 1 UNK1 0.0864 22 H5 2.7844 1.5796 -0.9723 H 1 UNK1 0.0864 23 H6 4.3271 -0.0453 -0.0399 H 1 UNK1 0.2749 24 H7 1.2064 0.4052 -0.0164 H 1 UNK1 0.1033 25 H8 -0.5348 -0.3197 -0.8681 H 1 UNK1 0.0331 26 H9 -0.4197 -0.2706 0.9486 H 1 UNK1 0.0331 27 H10 -1.2253 -2.9943 3.0863 H 1 UNK1 0.1033 28 H11 -0.8732 -0.9824 2.0705 H 1 UNK1 0.0331 29 H12 -0.4993 -1.5023 3.7751 H 1 UNK1 0.0331 30 H13 -2.8236 -0.9909 2.5637 H 1 UNK1 0.0269 31 H14 -2.3420 -1.5028 4.2386 H 1 UNK1 0.0269 32 H15 -3.8550 -2.7158 2.3981 H 1 UNK1 0.0318 33 H16 -3.3060 -3.1367 4.0848 H 1 UNK1 0.0318 34 H17 -2.9235 -4.3626 1.7563 H 1 UNK1 0.0864 35 H18 -2.4081 -4.6669 3.4912 H 1 UNK1 0.0864 36 H19 0.4434 -5.0006 1.6568 H 1 UNK1 0.2749 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 15 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 16 36 1 @MOLECULE FDBD03191 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4594 -0.9150 2.5962 C.ar 1 UNK1 -0.0269 2 C1 -1.4771 -1.8520 2.7198 C.ar 1 UNK1 0.0744 3 C2 -1.5564 -2.8881 1.8114 C.ar 1 UNK1 0.0414 4 N -0.6797 -2.9981 0.8311 N.ar 1 UNK1 -0.2381 5 C3 0.3047 -2.1261 0.6788 C.ar 1 UNK1 0.1415 6 C4 0.4451 -1.0557 1.5583 C.ar 1 UNK1 0.0814 7 Cl 1.7366 0.0864 1.3555 Cl 1 UNK1 -0.0800 8 N1 1.2071 -2.2808 -0.3689 N.pl3 1 UNK1 -0.2947 9 C5 2.4858 -2.7871 -0.1207 C.ar 1 UNK1 0.0950 10 C6 3.6067 -2.0927 -0.5589 C.ar 1 UNK1 0.1501 11 C7 4.8690 -2.5950 -0.3120 C.ar 1 UNK1 -0.0164 12 C8 5.0190 -3.7882 0.3708 C.ar 1 UNK1 0.0775 13 C9 3.9052 -4.4828 0.8089 C.ar 1 UNK1 0.0847 14 C10 2.6390 -3.9825 0.5694 C.ar 1 UNK1 0.1682 15 N2 1.4476 -4.7256 1.0379 N.pl3 1 UNK1 0.0598 16 O 1.0574 -4.5906 2.1838 O.2 1 UNK1 -0.1260 17 O1 0.8575 -5.4721 0.2776 O.2 1 UNK1 -0.1260 18 Cl1 4.0983 -5.9806 1.6652 Cl 1 UNK1 -0.0805 19 C11 6.3983 -4.3334 0.6380 C.3 1 UNK1 0.4189 20 F 7.3551 -3.4637 0.1038 F 1 UNK1 -0.1658 21 F1 6.5940 -4.4510 2.0182 F 1 UNK1 -0.1658 22 F2 6.5263 -5.5916 0.0399 F 1 UNK1 -0.1658 23 N3 3.4477 -0.8156 -1.2903 N.pl3 1 UNK1 0.0583 24 O2 4.4293 -0.1621 -1.5950 O.2 1 UNK1 -0.1261 25 O3 2.3353 -0.4184 -1.5875 O.2 1 UNK1 -0.1261 26 C12 -2.4843 -1.7389 3.8351 C.3 1 UNK1 0.4189 27 F3 -3.5692 -0.9662 3.4071 F 1 UNK1 -0.1658 28 F4 -2.9324 -3.0158 4.1900 F 1 UNK1 -0.1658 29 F5 -1.8864 -1.1298 4.9435 F 1 UNK1 -0.1658 30 H -0.3795 -0.1316 3.2632 H 1 UNK1 0.0639 31 H1 -2.3114 -3.5861 1.8999 H 1 UNK1 0.0836 32 H2 0.9448 -2.0336 -1.2851 H 1 UNK1 0.1537 33 H3 5.7016 -2.0793 -0.6374 H 1 UNK1 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 26 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 10 23 1 15 11 12 ar 16 12 13 ar 17 12 19 1 18 13 14 ar 19 13 18 1 20 14 15 1 21 15 16 2 22 15 17 2 23 19 20 1 24 19 21 1 25 19 22 1 26 23 24 2 27 23 25 2 28 26 27 1 29 26 28 1 30 26 29 1 31 1 30 1 32 3 31 1 33 8 32 1 34 11 33 1 @MOLECULE FDBD03192 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3794 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1684 2.0934 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3774 1.4290 -0.0129 C.ar 1 UNK1 -0.0540 4 C3 2.4033 0.0337 -0.0206 C.ar 1 UNK1 -0.0152 5 C4 1.2044 -0.6805 -0.0130 C.ar 1 UNK1 -0.0540 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0612 7 C6 3.6962 -0.6853 -0.0373 C.ar 1 UNK1 0.0227 8 C7 4.5712 -0.5818 -1.1377 C.ar 1 UNK1 0.0975 9 C8 4.2262 0.2258 -2.2688 C.1 1 UNK1 0.1028 10 N 3.9526 0.8664 -3.1662 N.1 1 UNK1 -0.1908 11 C9 5.7810 -1.2804 -1.1058 C.ar 1 UNK1 0.1488 12 Cl 6.8711 -1.1642 -2.4520 Cl 1 UNK1 -0.0606 13 N1 6.1075 -2.0262 -0.0684 N.ar 1 UNK1 -0.2212 14 C10 5.3222 -2.1539 0.9834 C.ar 1 UNK1 0.1488 15 C11 4.0941 -1.4904 1.0493 C.ar 1 UNK1 0.0975 16 C12 3.2487 -1.6356 2.1960 C.1 1 UNK1 0.1028 17 N2 2.5780 -1.7508 3.1056 N.1 1 UNK1 -0.1908 18 Cl1 5.8252 -3.1553 2.3093 Cl 1 UNK1 -0.0606 19 H -0.9186 1.8809 0.0209 H 1 UNK1 0.0618 20 H1 1.1479 3.1252 0.0077 H 1 UNK1 0.0618 21 H2 3.2607 1.9626 -0.0184 H 1 UNK1 0.0624 22 H3 1.2172 -1.7124 -0.0186 H 1 UNK1 0.0624 23 H4 -0.8852 -0.5311 0.0076 H 1 UNK1 0.0618 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 15 ar 9 7 8 ar 10 8 9 1 11 8 11 ar 12 9 10 3 13 11 12 1 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 14 18 1 18 15 16 1 19 16 17 3 20 1 19 1 21 2 20 1 22 3 21 1 23 5 22 1 24 6 23 1 @MOLECULE FDBD03193 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2138 1.4350 0.1686 C.3 1 UNK1 0.1072 2 O -0.1295 0.0100 0.1026 O.2 1 UNK1 -0.3968 3 N 0.6025 -0.5735 1.1650 N.2 1 UNK1 -0.0889 4 C1 0.6702 -1.8608 1.2734 C.2 1 UNK1 0.0929 5 C2 1.5465 -2.4829 2.3299 C.3 1 UNK1 0.0200 6 C3 2.2299 -1.3964 3.1195 C.ar 1 UNK1 -0.0234 7 C4 3.4610 -0.9029 2.7149 C.ar 1 UNK1 -0.0553 8 C5 4.0524 0.0965 3.4721 C.ar 1 UNK1 -0.0433 9 C6 3.3998 0.5645 4.5972 C.ar 1 UNK1 0.0276 10 N1 2.2297 0.0713 4.9522 N.ar 1 UNK1 -0.2630 11 C7 1.6349 -0.8753 4.2526 C.ar 1 UNK1 0.0311 12 C8 -0.1108 -2.7201 0.3627 C.ar 1 UNK1 0.0181 13 C9 -1.5064 -2.7098 0.4133 C.ar 1 UNK1 -0.0500 14 C10 -2.2306 -3.5149 -0.4401 C.ar 1 UNK1 -0.0427 15 C11 -1.5773 -4.3336 -1.3468 C.ar 1 UNK1 0.0424 16 C12 -0.1942 -4.3497 -1.4026 C.ar 1 UNK1 -0.0244 17 C13 0.5428 -3.5433 -0.5581 C.ar 1 UNK1 0.0513 18 Cl 2.2772 -3.5642 -0.6289 Cl 1 UNK1 -0.0828 19 Cl1 -2.4971 -5.3445 -2.4172 Cl 1 UNK1 -0.0835 20 H -0.7792 1.7978 -0.6642 H 1 UNK1 0.0687 21 H1 0.7711 1.8523 0.1400 H 1 UNK1 0.0687 22 H2 -0.6964 1.7219 1.0795 H 1 UNK1 0.0687 23 H3 2.2838 -3.1018 1.8627 H 1 UNK1 0.0378 24 H4 0.9461 -3.0772 2.9866 H 1 UNK1 0.0378 25 H5 3.9259 -1.2708 1.8702 H 1 UNK1 0.0621 26 H6 4.9682 0.4861 3.1993 H 1 UNK1 0.0633 27 H7 3.8334 1.3085 5.1659 H 1 UNK1 0.0829 28 H8 0.7145 -1.2310 4.5549 H 1 UNK1 0.0832 29 H9 -1.9947 -2.1007 1.0882 H 1 UNK1 0.0625 30 H10 -3.2619 -3.5076 -0.4033 H 1 UNK1 0.0632 31 H11 0.2869 -4.9655 -2.0766 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 12 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 1 21 1 20 1 22 1 21 1 23 1 22 1 24 5 23 1 25 5 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 16 31 1 @MOLECULE FDBD03194 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK1 0.0804 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4796 3 C1 0.6048 -0.6061 -1.0539 C.ar 1 UNK1 0.2161 4 C2 0.6505 -1.9926 -1.1209 C.ar 1 UNK1 0.0072 5 C3 1.2681 -2.5952 -2.2031 C.ar 1 UNK1 0.0107 6 C4 1.8210 -1.7857 -3.1852 C.ar 1 UNK1 -0.0174 7 C5 1.7390 -0.4121 -3.0542 C.ar 1 UNK1 0.1334 8 Cl 2.4274 0.6085 -4.2782 Cl 1 UNK1 -0.0619 9 N 1.1383 0.1331 -2.0123 N.ar 1 UNK1 -0.2013 10 C6 1.3390 -4.0966 -2.3121 C.3 1 UNK1 0.2163 11 Cl1 -0.1112 -4.7042 -3.1945 Cl 1 UNK1 -0.0783 12 Cl2 2.8297 -4.5642 -3.2122 Cl 1 UNK1 -0.0783 13 Cl3 1.3833 -4.8177 -0.6602 Cl 1 UNK1 -0.0783 14 H -0.5182 1.7698 0.8902 H 1 UNK1 0.0660 15 H1 -0.5348 1.7793 -0.8570 H 1 UNK1 0.0660 16 H2 0.9865 1.7952 0.0023 H 1 UNK1 0.0660 17 H3 0.2294 -2.5661 -0.3734 H 1 UNK1 0.0675 18 H4 2.2883 -2.2046 -4.0044 H 1 UNK1 0.0652 @BOND 1 1 2 1 2 2 3 1 3 3 9 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 1 10 7 9 ar 11 10 11 1 12 10 12 1 13 10 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 4 17 1 18 6 18 1 @MOLECULE FDBD03195 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0162 1.3409 0.0094 C.ar 1 UNK1 -0.0235 2 C1 1.3313 1.7689 -0.0012 C.ar 1 UNK1 -0.0173 3 C2 2.0923 0.6599 -0.0144 C.ar 1 UNK1 0.1421 4 C3 3.5989 0.6249 -0.0285 C.3 1 UNK1 0.1485 5 O 4.0875 0.6064 1.3142 O.3 1 UNK1 -0.4684 6 C4 5.4338 0.5742 1.4794 C.ar 1 UNK1 0.2168 7 C5 5.9690 0.5492 2.7608 C.ar 1 UNK1 0.0073 8 C6 7.3440 0.5165 2.9164 C.ar 1 UNK1 0.0107 9 C7 8.1392 0.5099 1.7792 C.ar 1 UNK1 -0.0174 10 C8 7.5388 0.5360 0.5345 C.ar 1 UNK1 0.1334 11 Cl 8.5256 0.5275 -0.8938 Cl 1 UNK1 -0.0619 12 N 6.2236 0.5616 0.4185 N.ar 1 UNK1 -0.2012 13 C9 7.9635 0.4891 4.2900 C.3 1 UNK1 0.2163 14 Cl1 8.1719 -1.2212 4.8213 Cl 1 UNK1 -0.0783 15 Cl2 9.5714 1.3033 4.2404 Cl 1 UNK1 -0.0783 16 Cl3 6.8882 1.3525 5.4515 Cl 1 UNK1 -0.0783 17 O1 1.2819 -0.4111 -0.0124 O.2 1 UNK1 -0.4644 18 C10 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0922 19 H -0.8532 1.9445 0.0207 H 1 UNK1 0.0649 20 H1 1.6666 2.7449 0.0008 H 1 UNK1 0.0653 21 H2 3.9711 1.4928 -0.5316 H 1 UNK1 0.0780 22 H3 3.9305 -0.2540 -0.5408 H 1 UNK1 0.0780 23 H4 5.3495 0.5549 3.5862 H 1 UNK1 0.0675 24 H5 9.1676 0.4858 1.8619 H 1 UNK1 0.0652 25 H6 -0.8267 -0.6190 0.0066 H 1 UNK1 0.1029 @BOND 1 1 18 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 17 ar 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 1 15 10 12 ar 16 13 14 1 17 13 15 1 18 13 16 1 19 17 18 ar 20 1 19 1 21 2 20 1 22 4 21 1 23 4 22 1 24 7 23 1 25 9 24 1 26 18 25 1 @MOLECULE FDBD03196 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3384 1.3168 -0.1979 C.3 1 UNK1 -0.0653 2 C1 -0.2265 -0.2077 -0.2622 C.3 1 UNK1 -0.0556 3 C2 0.6276 -0.6060 -1.4675 C.3 1 UNK1 -0.0491 4 C3 0.8420 -2.1209 -1.4624 C.3 1 UNK1 -0.0209 5 C4 1.5788 -2.5281 -2.7123 C.ar 1 UNK1 0.0378 6 C5 0.8886 -2.9370 -3.8381 C.ar 1 UNK1 0.0501 7 C6 -0.6177 -2.9823 -3.8336 C.3 1 UNK1 -0.0218 8 N 1.5657 -3.2881 -4.9207 N.ar 1 UNK1 -0.2193 9 C7 2.8901 -3.2518 -4.9362 C.ar 1 UNK1 0.2186 10 N1 3.5621 -3.6264 -6.0865 N.pl3 1 UNK1 -0.3136 11 C8 5.0263 -3.5930 -6.1233 C.3 1 UNK1 0.0090 12 C9 5.5125 -4.0511 -7.4997 C.3 1 UNK1 -0.0495 13 N2 3.5867 -2.8655 -3.8779 N.ar 1 UNK1 -0.1771 14 C10 2.9715 -2.4955 -2.7611 C.ar 1 UNK1 0.2566 15 O 3.6878 -2.1009 -1.6805 O.3 1 UNK1 -0.3126 16 S 4.1695 -3.2484 -0.8044 S.O2 1 UNK1 0.1952 17 O1 4.7437 -2.6562 0.3527 O.2 1 UNK1 -0.1187 18 O2 3.1035 -4.1864 -0.7498 O.2 1 UNK1 -0.1187 19 N3 5.4081 -3.9947 -1.6114 N.3 1 UNK1 -0.1532 20 C11 6.7687 -3.4588 -1.5220 C.3 1 UNK1 0.0114 21 C12 5.1434 -5.1909 -2.4148 C.3 1 UNK1 0.0114 22 H 0.6566 1.7503 -0.0971 H 1 UNK1 0.0230 23 H1 -0.8047 1.6858 -1.1114 H 1 UNK1 0.0230 24 H2 -0.9469 1.6006 0.6608 H 1 UNK1 0.0230 25 H3 0.2397 -0.5767 0.6513 H 1 UNK1 0.0263 26 H4 -1.2216 -0.6411 -0.3629 H 1 UNK1 0.0263 27 H5 0.1184 -0.3141 -2.3860 H 1 UNK1 0.0268 28 H6 1.5926 -0.1023 -1.4113 H 1 UNK1 0.0268 29 H7 1.4278 -2.4020 -0.5873 H 1 UNK1 0.0315 30 H8 -0.1242 -2.6244 -1.4299 H 1 UNK1 0.0315 31 H9 -1.0111 -2.0219 -4.1668 H 1 UNK1 0.0293 32 H10 -0.9596 -3.7683 -4.5070 H 1 UNK1 0.0293 33 H11 -0.9720 -3.1894 -2.8238 H 1 UNK1 0.0293 34 H12 3.0637 -3.9110 -6.8685 H 1 UNK1 0.1489 35 H13 5.3714 -2.5761 -5.9359 H 1 UNK1 0.0459 36 H14 5.4242 -4.2586 -5.3573 H 1 UNK1 0.0459 37 H15 5.1675 -5.0679 -7.6870 H 1 UNK1 0.0245 38 H16 5.1146 -3.3855 -8.2657 H 1 UNK1 0.0245 39 H17 6.6019 -4.0263 -7.5270 H 1 UNK1 0.0245 40 H18 6.7859 -2.6270 -0.8178 H 1 UNK1 0.0409 41 H19 7.4453 -4.2408 -1.1773 H 1 UNK1 0.0409 42 H20 7.0870 -3.1099 -2.5043 H 1 UNK1 0.0409 43 H21 4.9841 -4.9027 -3.4538 H 1 UNK1 0.0409 44 H22 5.9961 -5.8669 -2.3518 H 1 UNK1 0.0409 45 H23 4.2530 -5.6930 -2.0363 H 1 UNK1 0.0409 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 14 ar 15 5 6 ar 16 6 7 1 17 6 8 ar 18 7 31 1 19 7 32 1 20 7 33 1 21 8 9 ar 22 9 10 1 23 9 13 ar 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 37 1 30 12 38 1 31 12 39 1 32 13 14 ar 33 14 15 1 34 15 16 1 35 16 17 2 36 16 18 2 37 16 19 1 38 19 20 1 39 19 21 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @MOLECULE FDBD03197 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0633 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0332 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 0.0470 4 C3 0.8473 -1.9981 -1.2057 C.ar 1 UNK1 -0.0270 5 C4 -0.2278 -2.7954 -1.5524 C.ar 1 UNK1 -0.0534 6 C5 -0.1121 -4.1713 -1.5060 C.ar 1 UNK1 -0.0194 7 C6 1.0841 -4.7527 -1.1115 C.ar 1 UNK1 0.1269 8 C7 2.1614 -3.9505 -0.7646 C.ar 1 UNK1 -0.0194 9 C8 2.0423 -2.5752 -0.8177 C.ar 1 UNK1 -0.0534 10 O 1.2002 -6.1060 -1.0646 O.3 1 UNK1 -0.4342 11 C9 2.4611 -6.6349 -0.6494 C.3 1 UNK1 0.3893 12 F 3.4604 -6.2021 -1.5276 F 1 UNK1 -0.1663 13 F1 2.7512 -6.1877 0.6440 F 1 UNK1 -0.1663 14 N -0.0549 -0.1139 -2.4405 N.pl3 1 UNK1 -0.3210 15 C10 0.1116 1.1434 -2.9995 C.ar 1 UNK1 0.1411 16 C11 -0.6243 1.5232 -4.1253 C.ar 1 UNK1 0.1015 17 C12 -0.4218 2.7874 -4.6448 C.ar 1 UNK1 0.0615 18 C13 -1.1904 3.2460 -5.8572 C.3 1 UNK1 -0.0208 19 N1 0.4568 3.5923 -4.0631 N.ar 1 UNK1 -0.2390 20 C14 1.1349 3.2040 -3.0025 C.ar 1 UNK1 0.1184 21 N2 0.9700 2.0096 -2.4702 N.ar 1 UNK1 -0.2194 22 Cl -1.7636 0.4340 -4.8530 Cl 1 UNK1 -0.0781 23 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0230 24 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0230 25 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 26 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0284 27 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0284 28 H5 1.6921 -0.0573 -1.3088 H 1 UNK1 0.0548 29 H6 -1.1173 -2.3624 -1.8461 H 1 UNK1 0.0622 30 H7 -0.9148 -4.7661 -1.7646 H 1 UNK1 0.0654 31 H8 3.0510 -4.3807 -0.4671 H 1 UNK1 0.0654 32 H9 2.8460 -1.9781 -0.5675 H 1 UNK1 0.0622 33 H10 2.4190 -7.7041 -0.6561 H 1 UNK1 0.1520 34 H11 -0.6928 -0.7492 -2.8390 H 1 UNK1 0.1481 35 H12 -1.8454 2.4643 -6.1810 H 1 UNK1 0.0293 36 H13 -0.5058 3.4863 -6.6436 H 1 UNK1 0.0293 37 H14 -1.7657 4.1130 -5.6078 H 1 UNK1 0.0293 38 H15 1.8144 3.8534 -2.5764 H 1 UNK1 0.1047 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 14 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 1 13 11 12 1 14 11 13 1 15 14 15 1 16 15 21 ar 17 15 16 ar 18 16 17 ar 19 16 22 1 20 17 18 1 21 17 19 ar 22 19 20 ar 23 20 21 ar 24 1 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 3 28 1 30 5 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 14 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 20 38 1 @MOLECULE FDBD03198 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0556 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0491 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0209 5 C4 -2.8264 -2.5851 0.0152 C.ar 1 UNK1 0.0351 6 C5 -3.4800 -2.8307 1.2082 C.ar 1 UNK1 0.0500 7 C6 -2.7868 -2.5793 2.5225 C.3 1 UNK1 -0.0218 8 N -4.7223 -3.2890 1.1835 N.ar 1 UNK1 -0.2191 9 C7 -5.3417 -3.5132 0.0339 C.ar 1 UNK1 0.2206 10 N1 -4.7488 -3.2906 -1.1295 N.ar 1 UNK1 -0.1792 11 C8 -3.5064 -2.8253 -1.1777 C.ar 1 UNK1 0.2202 12 O -2.9035 -2.5985 -2.3700 O.3 1 UNK1 -0.4921 13 N2 -6.6400 -3.9923 0.0490 N.pl3 1 UNK1 -0.3057 14 C9 -7.3126 -4.2452 1.3257 C.3 1 UNK1 0.0030 15 C10 -7.3417 -4.2465 -1.2116 C.3 1 UNK1 0.0030 16 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 17 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 18 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 19 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 20 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 21 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0268 22 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0268 23 H7 -0.8951 -2.4180 0.8714 H 1 UNK1 0.0315 24 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0315 25 H9 -1.7979 -2.2138 2.3400 H 1 UNK1 0.0293 26 H10 -2.7327 -3.4924 3.0776 H 1 UNK1 0.0293 27 H11 -3.3376 -1.8532 3.0831 H 1 UNK1 0.0293 28 H12 -2.0264 -2.2700 -2.3965 H 1 UNK1 0.2937 29 H13 -6.6510 -4.0041 2.1313 H 1 UNK1 0.0428 30 H14 -7.5866 -5.2777 1.3861 H 1 UNK1 0.0428 31 H15 -8.1914 -3.6385 1.3922 H 1 UNK1 0.0428 32 H16 -6.6987 -4.0062 -2.0324 H 1 UNK1 0.0428 33 H17 -8.2218 -3.6398 -1.2585 H 1 UNK1 0.0428 34 H18 -7.6170 -5.2791 -1.2646 H 1 UNK1 0.0428 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 11 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 ar 10 9 10 ar 11 9 13 1 12 10 11 ar 13 11 12 1 14 13 14 1 15 13 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 7 25 1 26 7 26 1 27 7 27 1 28 12 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD03199 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0556 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0489 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0168 5 C4 -2.8264 -2.5851 0.0152 C.3 1 UNK1 0.0784 6 C5 -3.4569 -2.8221 1.1884 C.3 1 UNK1 0.1904 7 C6 -2.7526 -2.5672 2.4961 C.3 1 UNK1 0.0212 8 N -4.7373 -3.2939 1.1757 N.pl3 1 UNK1 -0.1762 9 C7 -5.3714 -3.5229 -0.0232 C.cat 1 UNK1 0.3831 10 N1 -6.6056 -3.9772 -0.0320 N.2 1 UNK1 -0.2076 11 C8 -7.2866 -4.2231 -1.3055 C.3 1 UNK1 0.0448 12 C9 -7.6800 -5.6989 -1.3968 C.3 1 UNK1 -0.0453 13 N2 -4.7415 -3.2862 -1.1835 N.pl3 1 UNK1 -0.2555 14 C10 -3.5044 -2.8244 -1.1967 C.3 1 UNK1 0.2053 15 O -2.8835 -2.5911 -2.3750 O.3 1 UNK1 -0.4932 16 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 17 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 18 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 19 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 20 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 21 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0268 22 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0268 23 H7 -0.8951 -2.4180 0.8714 H 1 UNK1 0.0317 24 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0317 25 H9 -1.7651 -2.2026 2.3042 H 1 UNK1 0.0336 26 H10 -2.6942 -3.4788 3.0534 H 1 UNK1 0.0336 27 H11 -3.2984 -1.8392 3.0592 H 1 UNK1 0.0336 28 H12 -5.2063 -3.4701 2.0232 H 1 UNK1 0.4563 29 H13 -6.6300 -3.9783 -2.1141 H 1 UNK1 0.0508 30 H14 -8.1654 -3.6155 -1.3632 H 1 UNK1 0.0508 31 H15 -6.8012 -6.3065 -1.3391 H 1 UNK1 0.0247 32 H16 -8.1774 -5.8785 -2.3270 H 1 UNK1 0.0247 33 H17 -8.3366 -5.9437 -0.5882 H 1 UNK1 0.0247 34 H18 -5.2063 -3.4585 -2.0341 H 1 UNK1 0.1760 35 H19 -2.0057 -2.2634 -2.3852 H 1 UNK1 0.2937 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 14 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 13 1 12 10 11 1 13 11 12 1 14 13 14 1 15 14 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 7 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 15 35 1 @MOLECULE FDBD03200 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.4516 -4.1478 2.3155 C.ar 1 UNK1 -0.0613 2 C1 4.2192 -3.1434 2.8755 C.ar 1 UNK1 -0.0604 3 C2 4.0193 -1.8290 2.4985 C.ar 1 UNK1 -0.0430 4 C3 3.0510 -1.5182 1.5601 C.ar 1 UNK1 0.0475 5 C4 2.2836 -2.5236 0.9999 C.ar 1 UNK1 0.0112 6 C5 2.4842 -3.8381 1.3781 C.ar 1 UNK1 -0.0538 7 C6 1.2286 -2.1860 -0.0218 C.3 1 UNK1 0.1454 8 C7 1.3725 -3.0980 -1.2128 C.ar 1 UNK1 -0.0070 9 C8 1.9421 -2.6250 -2.3803 C.ar 1 UNK1 -0.0538 10 C9 2.0744 -3.4609 -3.4730 C.ar 1 UNK1 -0.0430 11 C10 1.6368 -4.7713 -3.3982 C.ar 1 UNK1 0.0410 12 C11 1.0669 -5.2440 -2.2295 C.ar 1 UNK1 -0.0430 13 C12 0.9402 -4.4088 -1.1356 C.ar 1 UNK1 -0.0538 14 Cl 1.8021 -5.8217 -4.7705 Cl 1 UNK1 -0.0835 15 C13 -0.1375 -2.3679 0.5879 C.ar 1 UNK1 0.0290 16 C14 -0.4669 -3.5372 1.2552 C.ar 1 UNK1 0.0373 17 N -1.6763 -3.6612 1.7778 N.ar 1 UNK1 -0.2433 18 C15 -2.5614 -2.6907 1.6697 C.ar 1 UNK1 0.1159 19 N1 -2.2836 -1.5653 1.0425 N.ar 1 UNK1 -0.2433 20 C16 -1.0929 -1.3677 0.4999 C.ar 1 UNK1 0.0373 21 O 1.3869 -0.8286 -0.4393 O.3 1 UNK1 -0.3749 22 Cl1 2.7989 0.1328 1.0865 Cl 1 UNK1 -0.0831 23 H 3.6010 -5.1292 2.5975 H 1 UNK1 0.0618 24 H1 4.9415 -3.3753 3.5751 H 1 UNK1 0.0618 25 H2 4.5921 -1.0793 2.9168 H 1 UNK1 0.0632 26 H3 1.9116 -4.5882 0.9605 H 1 UNK1 0.0622 27 H4 2.2686 -1.6476 -2.4359 H 1 UNK1 0.0622 28 H5 2.4995 -3.1077 -4.3445 H 1 UNK1 0.0632 29 H6 0.7364 -6.2201 -2.1745 H 1 UNK1 0.0632 30 H7 0.5228 -4.7638 -0.2611 H 1 UNK1 0.0622 31 H8 0.2217 -4.3008 1.3433 H 1 UNK1 0.0834 32 H9 -3.4969 -2.8153 2.0873 H 1 UNK1 0.1047 33 H10 -0.8786 -0.4808 0.0177 H 1 UNK1 0.0834 34 H11 2.2662 -0.7115 -0.8317 H 1 UNK1 0.2115 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 22 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 15 1 11 7 21 1 12 8 13 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 11 14 1 18 12 13 ar 19 15 20 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 16 31 1 34 18 32 1 35 20 33 1 36 21 34 1 @MOLECULE FDBD03201 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.2315 -1.7363 1.7969 C.3 1 UNK1 -0.0391 2 C1 1.0669 -1.5562 0.8575 C.ar 1 UNK1 -0.0416 3 C2 1.0870 -2.1458 -0.3895 C.ar 1 UNK1 -0.0582 4 C3 0.0185 -1.9819 -1.2530 C.ar 1 UNK1 -0.0615 5 C4 -1.0771 -1.2264 -0.8734 C.ar 1 UNK1 -0.0611 6 C5 -1.1108 -0.6312 0.3702 C.ar 1 UNK1 -0.0526 7 C6 -0.0378 -0.7968 1.2495 C.ar 1 UNK1 0.0004 8 C7 -0.0668 -0.1638 2.5812 C.2 1 UNK1 0.0636 9 N -0.0487 1.1297 2.6854 N.2 1 UNK1 -0.1844 10 N1 0.1183 1.9223 1.5423 N.pl3 1 UNK1 -0.2048 11 C8 0.2390 3.2963 1.6641 C.ar 1 UNK1 0.2355 12 N2 0.1999 3.8447 2.8699 N.ar 1 UNK1 -0.2184 13 C9 0.3128 5.1537 3.0212 C.ar 1 UNK1 0.0436 14 C10 0.2677 5.7693 4.3960 C.3 1 UNK1 -0.0222 15 C11 0.4734 5.9527 1.8997 C.ar 1 UNK1 -0.0194 16 C12 0.5100 5.3463 0.6536 C.ar 1 UNK1 0.0436 17 C13 0.6835 6.1751 -0.5930 C.3 1 UNK1 -0.0222 18 N3 0.3964 4.0312 0.5725 N.ar 1 UNK1 -0.2184 19 C14 -0.1173 -1.0190 3.8210 C.3 1 UNK1 -0.0203 20 H 2.0387 -1.2109 2.7088 H 1 UNK1 0.0278 21 H1 3.1194 -1.3486 1.3427 H 1 UNK1 0.0278 22 H2 2.3633 -2.7773 2.0061 H 1 UNK1 0.0278 23 H3 1.9009 -2.7104 -0.6789 H 1 UNK1 0.0620 24 H4 0.0386 -2.4252 -2.1847 H 1 UNK1 0.0618 25 H5 -1.8707 -1.1081 -1.5224 H 1 UNK1 0.0618 26 H6 -1.9267 -0.0648 0.6506 H 1 UNK1 0.0624 27 H7 0.1498 1.5023 0.6524 H 1 UNK1 0.1775 28 H8 0.1392 4.9991 5.1276 H 1 UNK1 0.0293 29 H9 -0.5514 6.4554 4.4529 H 1 UNK1 0.0293 30 H10 1.1832 6.2904 4.5837 H 1 UNK1 0.0293 31 H11 0.5637 6.9767 1.9905 H 1 UNK1 0.0653 32 H12 0.7569 7.2088 -0.3267 H 1 UNK1 0.0293 33 H13 -0.1590 6.0316 -1.2368 H 1 UNK1 0.0293 34 H14 1.5758 5.8733 -1.1006 H 1 UNK1 0.0293 35 H15 -0.1260 -2.0519 3.5417 H 1 UNK1 0.0293 36 H16 -1.0040 -0.7919 4.3751 H 1 UNK1 0.0293 37 H17 0.7423 -0.8205 4.4265 H 1 UNK1 0.0293 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 2 10 8 19 1 11 9 10 1 12 10 11 1 13 11 18 ar 14 11 12 ar 15 12 13 ar 16 13 14 1 17 13 15 ar 18 15 16 ar 19 16 17 1 20 16 18 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 10 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 19 37 1 @MOLECULE FDBD03202 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6424 -0.8442 2.5524 C.ar 1 UNK1 -0.0613 2 C1 3.6413 0.5062 2.2554 C.ar 1 UNK1 -0.0604 3 C2 2.8594 0.9859 1.2219 C.ar 1 UNK1 -0.0430 4 C3 2.0779 0.1146 0.4839 C.ar 1 UNK1 0.0475 5 C4 2.0798 -1.2364 0.7812 C.ar 1 UNK1 0.0112 6 C5 2.8619 -1.7151 1.8156 C.ar 1 UNK1 -0.0538 7 C6 1.2286 -2.1860 -0.0218 C.3 1 UNK1 0.1454 8 C7 2.0550 -3.3778 -0.4312 C.ar 1 UNK1 -0.0069 9 C8 3.3597 -3.2016 -0.8529 C.ar 1 UNK1 -0.0525 10 C9 4.1186 -4.2939 -1.2281 C.ar 1 UNK1 -0.0261 11 C10 3.5718 -5.5651 -1.1816 C.ar 1 UNK1 0.1234 12 C11 2.2650 -5.7403 -0.7590 C.ar 1 UNK1 -0.0261 13 C12 1.5096 -4.6471 -0.3792 C.ar 1 UNK1 -0.0525 14 F 4.3127 -6.6335 -1.5486 F 1 UNK1 -0.2055 15 C13 0.0632 -2.6465 0.8154 C.ar 1 UNK1 0.0290 16 C14 0.2620 -3.4469 1.9293 C.ar 1 UNK1 0.0373 17 N -0.7855 -3.8319 2.6405 N.ar 1 UNK1 -0.2433 18 C15 -2.0045 -3.4636 2.3009 C.ar 1 UNK1 0.1159 19 N1 -2.2315 -2.7032 1.2486 N.ar 1 UNK1 -0.2433 20 C16 -1.2327 -2.2750 0.4934 C.ar 1 UNK1 0.0373 21 O 0.7428 -1.5196 -1.1888 O.3 1 UNK1 -0.3749 22 Cl 1.0950 0.7166 -0.8143 Cl 1 UNK1 -0.0831 23 H 4.2262 -1.2020 3.3245 H 1 UNK1 0.0618 24 H1 4.2245 1.1560 2.8056 H 1 UNK1 0.0618 25 H2 2.8583 1.9939 1.0005 H 1 UNK1 0.0632 26 H3 2.8630 -2.7229 2.0378 H 1 UNK1 0.0622 27 H4 3.7671 -2.2540 -0.8875 H 1 UNK1 0.0622 28 H5 5.0926 -4.1621 -1.5428 H 1 UNK1 0.0646 29 H6 1.8552 -6.6869 -0.7276 H 1 UNK1 0.0646 30 H7 0.5381 -4.7783 -0.0567 H 1 UNK1 0.0622 31 H8 1.2140 -3.7387 2.2004 H 1 UNK1 0.0834 32 H9 -2.8025 -3.7790 2.8742 H 1 UNK1 0.1047 33 H10 -1.4162 -1.6726 -0.3242 H 1 UNK1 0.0834 34 H11 1.4929 -1.2232 -1.7277 H 1 UNK1 0.2115 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 22 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 15 1 11 7 21 1 12 8 13 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 11 14 1 18 12 13 ar 19 15 20 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 16 31 1 34 18 32 1 35 20 33 1 36 21 34 1 @MOLECULE FDBD03203 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1512 2.7081 -0.2112 C.ar 1 UNK1 -0.0617 2 C1 2.4477 2.7914 -0.6835 C.ar 1 UNK1 -0.0614 3 C2 3.2762 1.6863 -0.6272 C.ar 1 UNK1 -0.0552 4 C3 2.8083 0.4979 -0.0981 C.ar 1 UNK1 -0.0071 5 C4 1.5121 0.4149 0.3750 C.ar 1 UNK1 -0.0552 6 C5 0.6832 1.5196 0.3174 C.ar 1 UNK1 -0.0614 7 C6 3.7112 -0.7071 -0.0376 C.3 1 UNK1 0.1454 8 C7 4.2660 -0.8496 1.3563 C.ar 1 UNK1 0.0290 9 C8 3.4271 -0.8310 2.4594 C.ar 1 UNK1 0.0373 10 N 3.9503 -0.9589 3.6682 N.ar 1 UNK1 -0.2433 11 C9 5.2505 -1.1023 3.8295 C.ar 1 UNK1 0.1159 12 N1 6.0783 -1.1245 2.8042 N.ar 1 UNK1 -0.2433 13 C10 5.6269 -1.0081 1.5657 C.ar 1 UNK1 0.0373 14 C11 2.9249 -1.9423 -0.3939 C.ar 1 UNK1 0.0113 15 C12 2.8817 -3.0108 0.4823 C.ar 1 UNK1 -0.0524 16 C13 2.1608 -4.1438 0.1562 C.ar 1 UNK1 -0.0429 17 C14 1.4814 -4.2094 -1.0476 C.ar 1 UNK1 0.0424 18 C15 1.5238 -3.1406 -1.9244 C.ar 1 UNK1 -0.0247 19 C16 2.2418 -2.0046 -1.5953 C.ar 1 UNK1 0.0489 20 Cl 2.2956 -0.6626 -2.6952 Cl 1 UNK1 -0.0831 21 Cl1 0.5764 -5.6330 -1.4573 Cl 1 UNK1 -0.0835 22 O 4.7868 -0.5434 -0.9640 O.3 1 UNK1 -0.3749 23 H 0.5327 3.5332 -0.2532 H 1 UNK1 0.0618 24 H1 2.7971 3.6787 -1.0781 H 1 UNK1 0.0618 25 H2 4.2440 1.7484 -0.9801 H 1 UNK1 0.0621 26 H3 1.1632 -0.4718 0.7712 H 1 UNK1 0.0621 27 H4 -0.2850 1.4571 0.6690 H 1 UNK1 0.0618 28 H5 2.4082 -0.7189 2.3397 H 1 UNK1 0.0834 29 H6 5.6305 -1.1998 4.7840 H 1 UNK1 0.1047 30 H7 6.2794 -1.0350 0.7666 H 1 UNK1 0.0834 31 H8 3.3880 -2.9623 1.3803 H 1 UNK1 0.0622 32 H9 2.1291 -4.9412 0.8106 H 1 UNK1 0.0632 33 H10 1.0201 -3.1904 -2.8237 H 1 UNK1 0.0647 34 H11 5.2929 0.2517 -0.7346 H 1 UNK1 0.2115 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 7 14 1 10 7 22 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 17 21 1 23 18 19 ar 24 19 20 1 25 1 23 1 26 2 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 9 28 1 31 11 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 22 34 1 @MOLECULE FDBD03204 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1182 1.3575 -0.0016 C.3 1 UNK1 -0.0222 2 C1 0.7160 -0.0948 -0.0054 C.ar 1 UNK1 0.0435 3 C2 0.5063 -0.7616 -1.2027 C.ar 1 UNK1 -0.0189 4 C3 0.1373 -2.0968 -1.1616 C.ar 1 UNK1 0.0497 5 C4 -0.1007 -2.8619 -2.4380 C.3 1 UNK1 0.0016 6 C5 0.4376 -2.2560 -3.7357 C.3 1 UNK1 -0.0442 7 C6 1.1159 -3.4844 -3.1259 C.3 1 UNK1 -0.0442 8 N -0.0029 -2.6918 0.0115 N.ar 1 UNK1 -0.2189 9 C7 0.2051 -2.0258 1.1377 C.ar 1 UNK1 0.2199 10 N1 0.5640 -0.7502 1.1332 N.ar 1 UNK1 -0.2195 11 N2 0.0493 -2.6800 2.3488 N.pl3 1 UNK1 -0.2836 12 C8 0.1507 -1.9666 3.5469 C.ar 1 UNK1 0.0336 13 C9 -0.2783 -0.6470 3.6097 C.ar 1 UNK1 -0.0405 14 C10 -0.1772 0.0548 4.7948 C.ar 1 UNK1 -0.0600 15 C11 0.3506 -0.5549 5.9183 C.ar 1 UNK1 -0.0616 16 C12 0.7791 -1.8684 5.8591 C.ar 1 UNK1 -0.0600 17 C13 0.6754 -2.5776 4.6786 C.ar 1 UNK1 -0.0405 18 H 1.2323 1.6933 1.0079 H 1 UNK1 0.0293 19 H1 0.3621 1.9383 -0.4874 H 1 UNK1 0.0293 20 H2 2.0457 1.4721 -0.5226 H 1 UNK1 0.0293 21 H3 0.6225 -0.2743 -2.1049 H 1 UNK1 0.0653 22 H4 -1.0523 -3.2242 -2.1092 H 1 UNK1 0.0364 23 H5 0.9327 -1.3076 -3.7183 H 1 UNK1 0.0272 24 H6 0.0183 -2.0195 -4.6913 H 1 UNK1 0.0272 25 H7 1.0299 -4.4367 -3.6062 H 1 UNK1 0.0272 26 H8 2.1138 -3.7263 -2.8249 H 1 UNK1 0.0272 27 H9 -0.1328 -3.6474 2.3658 H 1 UNK1 0.1550 28 H10 -0.6722 -0.1915 2.7716 H 1 UNK1 0.0636 29 H11 -0.4958 1.0352 4.8421 H 1 UNK1 0.0618 30 H12 0.4249 -0.0285 6.8028 H 1 UNK1 0.0618 31 H13 1.1768 -2.3191 6.6980 H 1 UNK1 0.0618 32 H14 0.9874 -3.5604 4.6373 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 10 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 8 ar 7 5 7 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 1 18 1 21 1 19 1 22 1 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 @MOLECULE FDBD03205 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0054 1.1939 1.8659 C.3 1 UNK1 -0.0022 2 C1 0.0202 -0.2168 1.4456 C.1 1 UNK1 -0.0988 3 C2 0.0319 -1.3418 1.1104 C.1 1 UNK1 -0.0465 4 C3 0.0463 -2.7141 0.7015 C.ar 1 UNK1 0.1187 5 C4 1.2587 -3.3759 0.4750 C.ar 1 UNK1 -0.0066 6 C5 1.2220 -4.7012 0.0819 C.ar 1 UNK1 0.0445 7 C6 2.5014 -5.4555 -0.1732 C.3 1 UNK1 -0.0222 8 N 0.0509 -5.3005 -0.0676 N.ar 1 UNK1 -0.2194 9 C7 -1.0823 -4.6501 0.1535 C.ar 1 UNK1 0.2208 10 N1 -2.2859 -5.3154 -0.0143 N.pl3 1 UNK1 -0.2836 11 C8 -3.4921 -4.6179 0.1007 C.ar 1 UNK1 0.0336 12 C9 -3.5705 -3.2915 -0.3040 C.ar 1 UNK1 -0.0405 13 C10 -4.7637 -2.6056 -0.1896 C.ar 1 UNK1 -0.0600 14 C11 -5.8797 -3.2379 0.3273 C.ar 1 UNK1 -0.0616 15 C12 -5.8049 -4.5583 0.7316 C.ar 1 UNK1 -0.0600 16 C13 -4.6163 -5.2516 0.6145 C.ar 1 UNK1 -0.0405 17 N2 -1.0941 -3.3830 0.5359 N.ar 1 UNK1 -0.2058 18 H 0.9698 1.6261 1.6984 H 1 UNK1 0.0362 19 H1 -0.2363 1.2535 2.9065 H 1 UNK1 0.0362 20 H2 -0.7280 1.7275 1.2982 H 1 UNK1 0.0362 21 H3 2.1588 -2.8863 0.5985 H 1 UNK1 0.0663 22 H4 3.3367 -4.8092 -0.0016 H 1 UNK1 0.0293 23 H5 2.5176 -5.7978 -1.1868 H 1 UNK1 0.0293 24 H6 2.5583 -6.2951 0.4877 H 1 UNK1 0.0293 25 H7 -2.2918 -6.2793 -0.2145 H 1 UNK1 0.1550 26 H8 -2.7380 -2.8191 -0.6898 H 1 UNK1 0.0636 27 H9 -4.8226 -1.6201 -0.4902 H 1 UNK1 0.0618 28 H10 -6.7703 -2.7233 0.4115 H 1 UNK1 0.0618 29 H11 -6.6382 -5.0261 1.1212 H 1 UNK1 0.0618 30 H12 -4.5634 -6.2394 0.9084 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 3 3 3 3 4 1 4 4 17 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 ar 10 9 10 1 11 9 17 ar 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 1 18 1 20 1 19 1 21 1 20 1 22 5 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBD03206 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1185 1.3577 -0.0018 C.3 1 UNK1 -0.0222 2 C1 0.7162 -0.0946 -0.0055 C.ar 1 UNK1 0.0435 3 C2 0.5066 -0.7613 -1.2026 C.ar 1 UNK1 -0.0194 4 C3 0.1381 -2.0969 -1.1615 C.ar 1 UNK1 0.0435 5 C4 -0.0999 -2.8620 -2.4378 C.3 1 UNK1 -0.0222 6 N -0.0018 -2.6918 0.0116 N.ar 1 UNK1 -0.2195 7 C5 0.2061 -2.0256 1.1379 C.ar 1 UNK1 0.2199 8 N1 0.5642 -0.7500 1.1332 N.ar 1 UNK1 -0.2195 9 N2 0.0507 -2.6799 2.3490 N.pl3 1 UNK1 -0.2836 10 C6 0.1520 -1.9664 3.5470 C.ar 1 UNK1 0.0336 11 C7 -0.2775 -0.6470 3.6098 C.ar 1 UNK1 -0.0405 12 C8 -0.1764 0.0549 4.7950 C.ar 1 UNK1 -0.0600 13 C9 0.3517 -0.5546 5.9183 C.ar 1 UNK1 -0.0616 14 C10 0.7807 -1.8679 5.8591 C.ar 1 UNK1 -0.0600 15 C11 0.6772 -2.5772 4.6786 C.ar 1 UNK1 -0.0405 16 H 1.2326 1.6936 1.0077 H 1 UNK1 0.0293 17 H1 0.3625 1.9385 -0.4877 H 1 UNK1 0.0293 18 H2 2.0461 1.4722 -0.5228 H 1 UNK1 0.0293 19 H3 0.6224 -0.2739 -2.1048 H 1 UNK1 0.0653 20 H4 0.0610 -2.2165 -3.2759 H 1 UNK1 0.0293 21 H5 -1.1068 -3.2238 -2.4543 H 1 UNK1 0.0293 22 H6 0.5771 -3.6890 -2.4894 H 1 UNK1 0.0293 23 H7 -0.1311 -3.6473 2.3661 H 1 UNK1 0.1550 24 H8 -0.6717 -0.1916 2.7718 H 1 UNK1 0.0636 25 H9 -0.4953 1.0352 4.8423 H 1 UNK1 0.0618 26 H10 0.4258 -0.0282 6.8028 H 1 UNK1 0.0618 27 H11 1.1786 -2.3185 6.6980 H 1 UNK1 0.0618 28 H12 0.9897 -3.5599 4.6373 H 1 UNK1 0.0636 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 5 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBD03207 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9498 1.7623 -0.7312 C.3 1 UNK1 0.0332 2 C1 0.5088 1.6377 0.7414 C.3 1 UNK1 0.0332 3 C2 0.7711 0.1837 1.0683 C.2 1 UNK1 0.2266 4 O 0.5605 -0.3443 2.1391 O.2 1 UNK1 -0.2748 5 N 1.2721 -0.4272 -0.0124 N.am 1 UNK1 -0.2103 6 C3 1.6192 -1.7855 -0.0234 C.ar 1 UNK1 0.0466 7 C4 2.9504 -2.1620 -0.1376 C.ar 1 UNK1 -0.0214 8 C5 3.2902 -3.5020 -0.1478 C.ar 1 UNK1 0.0441 9 C6 2.3045 -4.4677 -0.0443 C.ar 1 UNK1 -0.0249 10 C7 0.9768 -4.0949 0.0691 C.ar 1 UNK1 0.0441 11 C8 0.6326 -2.7560 0.0855 C.ar 1 UNK1 -0.0214 12 Cl -0.2571 -5.3092 0.1982 Cl 1 UNK1 -0.0834 13 Cl1 4.9548 -3.9736 -0.2910 Cl 1 UNK1 -0.0834 14 C9 1.4149 0.3657 -1.0816 C.2 1 UNK1 0.2266 15 O1 1.8478 0.0196 -2.1597 O.2 1 UNK1 -0.2748 16 H 0.1303 2.0592 -1.3518 H 1 UNK1 0.0363 17 H1 1.7085 2.5025 -0.8772 H 1 UNK1 0.0363 18 H2 -0.5293 1.8728 0.8507 H 1 UNK1 0.0363 19 H3 1.0295 2.3107 1.3902 H 1 UNK1 0.0363 20 H4 3.6858 -1.4422 -0.2148 H 1 UNK1 0.0651 21 H5 2.5600 -5.4675 -0.0517 H 1 UNK1 0.0647 22 H6 -0.3570 -2.4783 0.1786 H 1 UNK1 0.0651 @BOND 1 1 14 1 2 1 2 1 3 2 3 1 4 3 4 2 5 3 5 am 6 5 6 1 7 5 14 am 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 ar 15 10 12 1 16 14 15 2 17 1 16 1 18 1 17 1 19 2 18 1 20 2 19 1 21 7 20 1 22 9 21 1 23 11 22 1 @MOLECULE FDBD03208 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3787 0.0096 C.ar 1 UNK1 -0.0600 2 C1 1.1672 2.0885 0.0021 C.ar 1 UNK1 -0.0566 3 C2 2.3843 1.4098 -0.0131 C.ar 1 UNK1 -0.0181 4 C3 3.6589 2.1674 -0.0207 C.3 1 UNK1 0.0461 5 C4 4.1374 2.9681 0.9658 C.3 1 UNK1 -0.0252 6 N 5.3372 3.4782 0.5715 N.4 1 UNK1 0.2284 7 C5 5.6598 3.0256 -0.6638 C.3 1 UNK1 -0.0169 8 C6 4.6639 2.1976 -1.0977 C.3 1 UNK1 0.0974 9 C7 4.6045 1.5057 -2.3500 C.1 1 UNK1 0.0720 10 N1 4.5573 0.9568 -3.3435 N.1 1 UNK1 -0.1961 11 C8 2.3989 0.0149 -0.0207 C.ar 1 UNK1 0.0629 12 C9 1.2073 -0.6852 -0.0131 C.ar 1 UNK1 0.0595 13 C10 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0420 14 Cl 1.2218 -2.4212 -0.0230 Cl 1 UNK1 -0.0820 15 Cl1 3.9100 -0.8394 -0.0402 Cl 1 UNK1 -0.0817 16 H -0.9180 1.8812 0.0209 H 1 UNK1 0.0618 17 H1 1.1510 3.1204 0.0077 H 1 UNK1 0.0621 18 H2 2.7284 1.6391 -0.0248 H 1 UNK1 0.0416 19 H3 4.2658 2.3977 1.8619 H 1 UNK1 0.0820 20 H4 3.4479 3.7639 1.1557 H 1 UNK1 0.0820 21 H5 6.0582 3.1913 1.2334 H 1 UNK1 0.2014 22 H6 5.2712 4.4957 0.5442 H 1 UNK1 0.2014 23 H7 6.5834 2.4870 -0.6207 H 1 UNK1 0.0827 24 H8 5.7704 3.8492 -1.3378 H 1 UNK1 0.0827 25 H9 4.6346 1.6549 -2.0194 H 1 UNK1 0.0515 26 H10 -0.8857 -0.5303 0.0076 H 1 UNK1 0.0633 @BOND 1 1 13 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 11 ar 6 4 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 3 13 11 12 ar 14 11 15 1 15 12 13 ar 16 12 14 1 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 13 26 1 @MOLECULE FDBD03209 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3788 0.0096 C.ar 1 UNK1 -0.0578 2 C1 1.1658 2.0910 0.0022 C.ar 1 UNK1 -0.0544 3 C2 2.3854 1.4165 -0.0130 C.ar 1 UNK1 0.0078 4 C3 3.6571 2.1791 -0.0206 C.3 1 UNK1 0.0482 5 C4 4.1324 2.9815 0.9659 C.3 1 UNK1 -0.0251 6 N 5.3308 3.4964 0.5714 N.4 1 UNK1 0.2284 7 C5 5.6549 3.0450 -0.6637 C.3 1 UNK1 -0.0169 8 C6 4.6620 2.2131 -1.0976 C.3 1 UNK1 0.0975 9 C7 4.6053 1.5206 -2.3497 C.1 1 UNK1 0.0720 10 N1 4.5603 0.9712 -3.3430 N.1 1 UNK1 -0.1961 11 C8 2.4057 0.0202 -0.0207 C.ar 1 UNK1 0.1763 12 C9 1.2088 -0.6872 -0.0131 C.ar 1 UNK1 0.1729 13 C10 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0159 14 O 1.4913 -2.0230 -0.0228 O.3 1 UNK1 -0.3954 15 C11 2.8632 -2.1227 -0.4484 C.3 1 UNK1 0.5892 16 F 3.4999 -3.1919 0.1908 F 1 UNK1 -0.1252 17 F1 2.9378 -2.2674 -1.8379 F 1 UNK1 -0.1252 18 O1 3.4403 -0.8698 -0.0353 O.3 1 UNK1 -0.3952 19 H -0.9185 1.8804 0.0209 H 1 UNK1 0.0619 20 H1 1.1468 3.1228 0.0079 H 1 UNK1 0.0622 21 H2 2.7284 1.6477 -0.0251 H 1 UNK1 0.0417 22 H3 4.2629 2.4115 1.8620 H 1 UNK1 0.0820 23 H4 3.4398 3.7747 1.1559 H 1 UNK1 0.0820 24 H5 6.0530 3.2122 1.2333 H 1 UNK1 0.2014 25 H6 5.2610 4.5136 0.5442 H 1 UNK1 0.2014 26 H7 6.5805 2.5099 -0.6206 H 1 UNK1 0.0827 27 H8 5.7623 3.8690 -1.3378 H 1 UNK1 0.0827 28 H9 4.6345 1.6715 -2.0200 H 1 UNK1 0.0515 29 H10 -0.8859 -0.5300 0.0076 H 1 UNK1 0.0655 @BOND 1 1 13 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 11 ar 6 4 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 3 13 11 18 1 14 11 12 ar 15 12 13 ar 16 12 14 1 17 14 15 1 18 15 16 1 19 15 17 1 20 15 18 1 21 1 19 1 22 2 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 13 29 1 @MOLECULE FDBD03210 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0307 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0868 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK1 -0.4922 4 C2 0.8021 -1.8252 1.3058 C.ar 1 UNK1 0.1212 5 C3 0.2575 -2.6699 0.3476 C.ar 1 UNK1 -0.0182 6 C4 0.3627 -4.0427 0.4830 C.ar 1 UNK1 -0.0368 7 C5 1.0137 -4.5759 1.5794 C.ar 1 UNK1 0.0354 8 C6 1.5642 -3.7276 2.5532 C.ar 1 UNK1 0.0020 9 C7 1.4607 -2.3480 2.4069 C.ar 1 UNK1 -0.0108 10 C8 2.2443 -4.3307 3.7164 C.2 1 UNK1 -0.0434 11 C9 2.5988 -5.6090 3.6805 C.2 1 UNK1 -0.0580 12 C10 2.3330 -6.4566 2.4650 C.3 1 UNK1 0.0453 13 C11 3.5449 -6.4020 1.5328 C.3 1 UNK1 -0.0404 14 C12 2.0901 -7.9038 2.8982 C.3 1 UNK1 -0.0404 15 N 1.1489 -5.9571 1.7545 N.pl3 1 UNK1 -0.3349 16 C13 2.5351 -3.4986 4.9387 C.3 1 UNK1 -0.0393 17 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0262 18 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0262 19 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0262 20 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0694 21 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0694 22 H5 -0.2288 -2.2711 -0.4707 H 1 UNK1 0.0655 23 H6 -0.0434 -4.6663 -0.2320 H 1 UNK1 0.0637 24 H7 1.8717 -1.7183 3.1137 H 1 UNK1 0.0661 25 H8 3.0647 -6.0293 4.4998 H 1 UNK1 0.0596 26 H9 4.4087 -6.7657 2.0491 H 1 UNK1 0.0253 27 H10 3.7128 -5.3911 1.2249 H 1 UNK1 0.0253 28 H11 3.3609 -7.0110 0.6725 H 1 UNK1 0.0253 29 H12 2.9516 -8.2704 3.4163 H 1 UNK1 0.0253 30 H13 1.9089 -8.5090 2.0346 H 1 UNK1 0.0253 31 H14 1.2399 -7.9441 3.5467 H 1 UNK1 0.0253 32 H15 0.4675 -6.5786 1.4101 H 1 UNK1 0.1469 33 H16 2.1792 -2.5014 4.7843 H 1 UNK1 0.0278 34 H17 3.5906 -3.4776 5.1130 H 1 UNK1 0.0278 35 H18 2.0420 -3.9260 5.7867 H 1 UNK1 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 15 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 13 10 16 1 14 11 12 1 15 12 13 1 16 12 14 1 17 12 15 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 5 22 1 24 6 23 1 25 9 24 1 26 11 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 @MOLECULE FDBD03211 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0160 1.3267 0.0093 C.2 1 UNK1 -0.0919 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.0158 3 C2 1.2844 -0.7213 -0.0141 C.2 1 UNK1 0.3367 4 O 2.3286 -0.0993 -0.0207 O.2 1 UNK1 -0.2452 5 O1 1.3026 -2.0691 -0.0215 O.3 1 UNK1 -0.4194 6 C3 2.5216 -2.6695 -0.0364 C.ar 1 UNK1 0.1717 7 C4 3.1345 -2.9642 -1.2336 C.ar 1 UNK1 0.0637 8 C5 4.3834 -3.5798 -1.2641 C.ar 1 UNK1 -0.0251 9 C6 5.0316 -3.9060 -0.1106 C.ar 1 UNK1 0.0514 10 C7 4.4377 -3.6204 1.1303 C.ar 1 UNK1 0.0224 11 C8 5.0805 -3.9436 2.3401 C.ar 1 UNK1 -0.0496 12 C9 4.4453 -3.6367 3.5097 C.ar 1 UNK1 -0.0430 13 C10 3.1960 -3.0208 3.4815 C.ar 1 UNK1 0.0284 14 N 2.6002 -2.7216 2.3528 N.ar 1 UNK1 -0.2512 15 C11 3.1699 -2.9896 1.1741 C.ar 1 UNK1 0.1157 16 Cl 6.5874 -4.6734 -0.1742 Cl 1 UNK1 -0.0828 17 Br 2.2690 -2.5280 -2.8574 Br 1 UNK1 -0.0464 18 H -0.9166 1.8304 0.0206 H 1 UNK1 0.0537 19 H1 0.8706 1.8548 0.0037 H 1 UNK1 0.0537 20 H2 -0.8845 -0.5323 0.0076 H 1 UNK1 0.0683 21 H3 4.8241 -3.7919 -2.1729 H 1 UNK1 0.0644 22 H4 6.0062 -4.3998 2.3433 H 1 UNK1 0.0625 23 H5 4.8904 -3.8608 4.4134 H 1 UNK1 0.0633 24 H6 2.7273 -2.7942 4.3726 H 1 UNK1 0.0830 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 15 ar 7 6 7 ar 8 7 8 ar 9 7 17 1 10 8 9 ar 11 9 10 ar 12 9 16 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 1 18 1 20 1 19 1 21 2 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBD03212 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0168 1.3878 0.0097 C.ar 1 UNK1 -0.0576 2 C1 1.1418 2.1039 0.0025 C.ar 1 UNK1 -0.0523 3 C2 2.3751 1.4328 -0.0129 C.ar 1 UNK1 0.0040 4 C3 3.5933 2.1384 -0.0202 C.ar 1 UNK1 -0.0510 5 C4 4.7543 1.4193 -0.0348 C.ar 1 UNK1 -0.0430 6 C5 4.7094 0.0266 -0.0421 C.ar 1 UNK1 0.0284 7 N 3.5730 -0.6267 -0.0357 N.ar 1 UNK1 -0.2513 8 C6 2.4020 0.0165 -0.0209 C.ar 1 UNK1 0.1122 9 C7 1.1823 -0.6917 -0.0135 C.ar 1 UNK1 0.1427 10 C8 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0180 11 O 1.1812 -2.0501 -0.0221 O.3 1 UNK1 -0.5046 12 H -0.9215 1.8842 0.0210 H 1 UNK1 0.0619 13 H1 1.1133 3.1355 0.0083 H 1 UNK1 0.0624 14 H2 3.6086 3.1703 -0.0147 H 1 UNK1 0.0625 15 H3 5.6639 1.9068 -0.0404 H 1 UNK1 0.0633 16 H4 5.5942 -0.5045 -0.0528 H 1 UNK1 0.0830 17 H5 -0.8891 -0.5244 0.0081 H 1 UNK1 0.0655 18 H6 1.9923 -2.5192 -0.0327 H 1 UNK1 0.2922 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 13 1 12 1 14 2 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 10 17 1 19 11 18 1 @MOLECULE FDBD03213 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0185 1.5027 -0.0106 C.3 1 UNK1 -0.0014 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.1607 3 O 1.0613 -0.5965 0.0056 O.2 1 UNK1 -0.2923 4 C2 -1.2552 -0.7529 0.0100 C.ar 1 UNK1 0.0265 5 C3 -2.4764 -0.0888 0.1241 C.ar 1 UNK1 -0.0471 6 C4 -3.6640 -0.7980 0.1315 C.ar 1 UNK1 -0.0174 7 C5 -3.6880 -2.1730 0.0282 C.ar 1 UNK1 0.1427 8 C6 -2.4847 -2.9058 -0.0902 C.ar 1 UNK1 0.1129 9 C7 -1.2541 -2.2111 -0.1076 C.ar 1 UNK1 0.0144 10 C8 -0.0593 -2.9360 -0.2245 C.ar 1 UNK1 -0.0503 11 C9 -0.1385 -4.2984 -0.3176 C.ar 1 UNK1 -0.0430 12 C10 -1.3833 -4.9227 -0.2944 C.ar 1 UNK1 0.0284 13 N -2.4962 -4.2372 -0.1909 N.ar 1 UNK1 -0.2513 14 O1 -4.8746 -2.8271 0.0406 O.3 1 UNK1 -0.5046 15 H 0.9853 1.8731 -0.0151 H 1 UNK1 0.0309 16 H1 -0.5265 1.8598 0.8608 H 1 UNK1 0.0309 17 H2 -0.5289 1.8451 -0.8865 H 1 UNK1 0.0309 18 H3 -2.4941 0.9400 0.2036 H 1 UNK1 0.0626 19 H4 -4.5553 -0.2848 0.2165 H 1 UNK1 0.0655 20 H5 0.8537 -2.4552 -0.2398 H 1 UNK1 0.0625 21 H6 0.7216 -4.8620 -0.4048 H 1 UNK1 0.0633 22 H7 -1.4309 -5.9515 -0.3604 H 1 UNK1 0.0830 23 H8 -5.6744 -2.3452 0.1189 H 1 UNK1 0.2922 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 5 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 14 23 1 @MOLECULE FDBD03214 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2744 1.5733 -0.1237 C.3 1 UNK1 -0.0341 2 C1 0.1326 0.0520 -0.0447 C.3 1 UNK1 0.1240 3 C2 -1.3500 -0.3081 0.0703 C.3 1 UNK1 -0.0341 4 C3 0.7005 -0.5706 -1.3185 C.3 1 UNK1 0.2984 5 C4 0.7880 -2.0659 -1.1584 C.ar 1 UNK1 0.0321 6 C5 0.6088 -2.9080 -2.2332 C.ar 1 UNK1 -0.0522 7 C6 0.7082 -4.2781 -2.0607 C.ar 1 UNK1 -0.0613 8 C7 0.9884 -4.8078 -0.8134 C.ar 1 UNK1 -0.0611 9 C8 1.1643 -3.9724 0.2723 C.ar 1 UNK1 -0.0521 10 C9 1.0586 -2.5960 0.1054 C.ar 1 UNK1 0.0094 11 C10 1.2430 -1.6636 1.2400 C.2 1 UNK1 0.0754 12 N 0.8362 -0.4334 1.1391 N.2 1 UNK1 -0.2703 13 C11 1.8897 -2.1310 2.4872 C.ar 1 UNK1 0.0192 14 C12 2.8824 -3.1017 2.4395 C.ar 1 UNK1 -0.0419 15 C13 3.4636 -3.5100 3.6519 C.ar 1 UNK1 0.0010 16 C14 4.4737 -4.4867 3.6833 C.ar 1 UNK1 -0.0525 17 C15 5.0142 -4.8575 4.8765 C.ar 1 UNK1 -0.0611 18 C16 4.5784 -4.2811 6.0681 C.ar 1 UNK1 -0.0597 19 C17 3.6020 -3.3328 6.0744 C.ar 1 UNK1 -0.0357 20 C18 3.0192 -2.9220 4.8632 C.ar 1 UNK1 0.0710 21 N1 2.0585 -1.9913 4.8455 N.ar 1 UNK1 -0.2543 22 C19 1.5084 -1.5922 3.7273 C.ar 1 UNK1 0.0374 23 F -0.1358 -0.2663 -2.3979 F 1 UNK1 -0.1976 24 F1 1.9775 -0.0530 -1.5601 F 1 UNK1 -0.1976 25 H -0.1220 2.0152 0.7665 H 1 UNK1 0.0255 26 H1 -0.2642 1.9381 -0.9733 H 1 UNK1 0.0255 27 H2 1.3086 1.8306 -0.2196 H 1 UNK1 0.0255 28 H3 -1.7542 0.1253 0.9612 H 1 UNK1 0.0255 29 H4 -1.4565 -1.3720 0.1112 H 1 UNK1 0.0255 30 H5 -1.8761 0.0706 -0.7810 H 1 UNK1 0.0255 31 H6 0.4007 -2.5184 -3.1659 H 1 UNK1 0.0622 32 H7 0.5726 -4.9079 -2.8669 H 1 UNK1 0.0618 33 H8 1.0662 -5.8299 -0.6941 H 1 UNK1 0.0618 34 H9 1.3731 -4.3676 1.2025 H 1 UNK1 0.0624 35 H10 3.1838 -3.5104 1.5411 H 1 UNK1 0.0631 36 H11 4.8038 -4.9203 2.8069 H 1 UNK1 0.0624 37 H12 5.7561 -5.5745 4.8989 H 1 UNK1 0.0618 38 H13 5.0030 -4.5782 6.9606 H 1 UNK1 0.0618 39 H14 3.2905 -2.9166 6.9659 H 1 UNK1 0.0639 40 H15 0.7772 -0.8645 3.7571 H 1 UNK1 0.0836 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 23 1 7 4 24 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 12 2 16 11 13 1 17 13 22 ar 18 13 14 ar 19 14 15 ar 20 15 20 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 1 25 1 29 1 26 1 30 1 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 22 40 1 @MOLECULE FDBD03215 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6824 0.6612 1.6927 C.ar 1 UNK1 -0.0230 2 C1 1.8680 1.3365 1.4771 C.ar 1 UNK1 -0.0166 3 C2 2.3823 1.4411 0.1928 C.ar 1 UNK1 0.1286 4 C3 1.7048 0.8670 -0.8731 C.ar 1 UNK1 -0.0166 5 C4 0.5194 0.1923 -0.6545 C.ar 1 UNK1 -0.0230 6 C5 0.0073 0.0888 0.6278 C.ar 1 UNK1 0.1236 7 F -1.1521 -0.5714 0.8402 F 1 UNK1 -0.2055 8 O 3.5486 2.1057 -0.0209 O.3 1 UNK1 -0.4553 9 C6 4.7058 1.4053 0.0687 C.ar 1 UNK1 0.1404 10 C7 4.6972 0.0348 0.2624 C.ar 1 UNK1 -0.0005 11 C8 5.8991 -0.6556 0.3497 C.ar 1 UNK1 0.0318 12 N 7.0569 -0.0447 0.2540 N.ar 1 UNK1 -0.2546 13 C9 7.1391 1.2771 0.0665 C.ar 1 UNK1 0.0773 14 C10 8.3861 1.9174 -0.0342 C.ar 1 UNK1 -0.0172 15 C11 8.4413 3.2653 -0.2250 C.ar 1 UNK1 0.0444 16 C12 7.2772 4.0255 -0.3223 C.ar 1 UNK1 -0.0242 17 C13 6.0503 3.4385 -0.2289 C.ar 1 UNK1 0.0550 18 C14 5.9580 2.0508 -0.0387 C.ar 1 UNK1 0.0610 19 Cl 4.6105 4.4006 -0.3517 Cl 1 UNK1 -0.0827 20 Cl1 9.9858 4.0482 -0.3483 Cl 1 UNK1 -0.0834 21 H 0.2996 0.5833 2.6479 H 1 UNK1 0.0647 22 H1 2.3709 1.7630 2.2709 H 1 UNK1 0.0655 23 H2 2.0863 0.9440 -1.8289 H 1 UNK1 0.0655 24 H3 0.0153 -0.2348 -1.4472 H 1 UNK1 0.0647 25 H4 3.8016 -0.4718 0.3416 H 1 UNK1 0.0670 26 H5 5.8814 -1.6773 0.4938 H 1 UNK1 0.0831 27 H6 9.2571 1.3684 0.0361 H 1 UNK1 0.0653 28 H7 7.3448 5.0451 -0.4668 H 1 UNK1 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 10 9 18 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 17 19 1 23 1 21 1 24 2 22 1 25 4 23 1 26 5 24 1 27 10 25 1 28 11 26 1 29 14 27 1 30 16 28 1 @MOLECULE FDBD03216 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0345 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0135 3 C2 0.0059 -0.6956 -1.2042 C.ar 1 UNK1 0.0454 4 C3 -0.0112 0.0823 -2.4948 C.3 1 UNK1 -0.0220 5 N 0.0244 -2.0063 -1.2499 N.ar 1 UNK1 -0.2485 6 C4 0.0401 -2.7466 -0.1362 C.ar 1 UNK1 0.1099 7 C5 0.0370 -2.1165 1.1315 C.ar 1 UNK1 0.0461 8 C6 0.0526 -2.8980 2.2959 C.ar 1 UNK1 -0.0452 9 C7 0.0705 -4.2566 2.1962 C.ar 1 UNK1 -0.0385 10 C8 0.0741 -4.8814 0.9519 C.ar 1 UNK1 -0.0206 11 C9 0.0593 -4.1526 -0.2002 C.ar 1 UNK1 0.1496 12 F 0.0635 -4.7771 -1.3982 F 1 UNK1 -0.2032 13 C10 0.0873 -5.0941 3.4489 C.3 1 UNK1 -0.0126 14 C11 -1.1626 -4.7950 4.2791 C.3 1 UNK1 -0.0560 15 C12 0.1057 -6.5766 3.0711 C.3 1 UNK1 -0.0560 16 C13 1.3356 -4.7611 4.2684 C.3 1 UNK1 -0.0560 17 C14 0.0229 -0.7045 1.1936 C.ar 1 UNK1 0.1454 18 O 0.0199 -0.0569 2.3857 O.3 1 UNK1 -0.4250 19 C15 1.2152 0.2463 2.9180 C.2 1 UNK1 0.3092 20 O1 2.2300 -0.0576 2.3367 O.2 1 UNK1 -0.2507 21 C16 1.2908 0.9655 4.2401 C.3 1 UNK1 0.0336 22 H -0.0185 1.8539 1.0210 H 1 UNK1 0.0279 23 H1 -0.8992 1.8503 -0.4881 H 1 UNK1 0.0279 24 H2 0.8479 1.8741 -0.4962 H 1 UNK1 0.0279 25 H3 -0.0252 1.1303 -2.2794 H 1 UNK1 0.0293 26 H4 -0.8838 -0.1780 -3.0566 H 1 UNK1 0.0293 27 H5 0.8633 -0.1531 -3.0647 H 1 UNK1 0.0293 28 H6 0.0505 -2.4461 3.2237 H 1 UNK1 0.0628 29 H7 0.0882 -5.9120 0.9010 H 1 UNK1 0.0650 30 H8 -2.0356 -5.0279 3.7060 H 1 UNK1 0.0238 31 H9 -1.1756 -3.7582 4.5434 H 1 UNK1 0.0238 32 H10 -1.1507 -5.3897 5.1685 H 1 UNK1 0.0238 33 H11 -0.7673 -6.8095 2.4980 H 1 UNK1 0.0238 34 H12 0.1175 -7.1712 3.9606 H 1 UNK1 0.0238 35 H13 0.9798 -6.7859 2.4905 H 1 UNK1 0.0238 36 H14 1.3227 -3.7243 4.5326 H 1 UNK1 0.0238 37 H15 2.2097 -4.9704 3.6878 H 1 UNK1 0.0238 38 H16 1.3474 -5.3557 5.1579 H 1 UNK1 0.0238 39 H17 0.3012 1.1507 4.6025 H 1 UNK1 0.0342 40 H18 1.8034 1.8958 4.1112 H 1 UNK1 0.0342 41 H19 1.8215 0.3606 4.9454 H 1 UNK1 0.0342 @BOND 1 1 2 1 2 2 17 ar 3 2 3 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 7 17 ar 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 11 ar 15 11 12 1 16 13 14 1 17 13 15 1 18 13 16 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 1 22 1 24 1 23 1 25 1 24 1 26 4 25 1 27 4 26 1 28 4 27 1 29 8 28 1 30 10 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @MOLECULE FDBD03217 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0180 1.4730 0.0101 C.2 1 UNK1 0.1110 2 C1 1.1361 2.1604 0.0028 C.2 1 UNK1 0.1110 3 C2 2.4252 1.4393 -0.0133 C.2 1 UNK1 0.2184 4 O 3.4687 2.0608 -0.0203 O.2 1 UNK1 -0.2847 5 C3 2.4452 -0.0378 -0.0204 C.2 1 UNK1 0.1110 6 C4 1.2912 -0.7252 -0.0126 C.2 1 UNK1 0.1110 7 C5 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.2184 8 O1 -1.0414 -0.6256 0.0094 O.2 1 UNK1 -0.2847 9 Cl 1.3148 -2.4610 -0.0221 Cl 1 UNK1 -0.0779 10 Cl1 3.9602 -0.8852 -0.0394 Cl 1 UNK1 -0.0779 11 Cl2 1.1125 3.8962 0.0117 Cl 1 UNK1 -0.0779 12 Cl3 -1.5329 2.3204 0.0364 Cl 1 UNK1 -0.0779 @BOND 1 1 7 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 1 8 5 6 2 9 5 10 1 10 6 7 1 11 6 9 1 12 7 8 2 @MOLECULE FDBD03218 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3822 0.0096 C.ar 1 UNK1 -0.0610 2 C1 1.1647 2.0984 0.0022 C.ar 1 UNK1 -0.0610 3 C2 2.3849 1.4405 -0.0129 C.ar 1 UNK1 -0.0502 4 C3 2.4199 0.0514 -0.0207 C.ar 1 UNK1 0.0340 5 C4 1.2174 -0.6777 -0.0131 C.ar 1 UNK1 0.0340 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0502 7 C6 1.2654 -2.1560 -0.0209 C.2 1 UNK1 0.2065 8 O 0.2348 -2.7995 -0.0149 O.2 1 UNK1 -0.2857 9 C7 2.5686 -2.8461 -0.0365 C.2 1 UNK1 0.1101 10 C8 3.7175 -2.1496 -0.0433 C.2 1 UNK1 0.1101 11 C9 3.7083 -0.6749 -0.0363 C.2 1 UNK1 0.2065 12 O1 4.7555 -0.0587 -0.0431 O.2 1 UNK1 -0.2857 13 Cl 5.2326 -2.9968 -0.0604 Cl 1 UNK1 -0.0779 14 Cl1 2.6189 -4.5814 -0.0455 Cl 1 UNK1 -0.0779 15 H -0.9193 1.8825 0.0209 H 1 UNK1 0.0618 16 H1 1.1387 3.1301 0.0080 H 1 UNK1 0.0618 17 H2 3.2643 1.9806 -0.0183 H 1 UNK1 0.0625 18 H3 -0.8835 -0.5339 0.0075 H 1 UNK1 0.0625 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 2 10 7 9 1 11 9 10 2 12 9 14 1 13 10 11 1 14 10 13 1 15 11 12 2 16 1 15 1 17 2 16 1 18 3 17 1 19 6 18 1 @MOLECULE FDBD03219 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3828 0.0096 C.3 1 UNK1 -0.0524 2 C1 1.1646 2.0981 0.0022 C.3 1 UNK1 -0.0524 3 C2 2.3847 1.4387 -0.0147 C.3 1 UNK1 -0.0425 4 C3 2.4188 0.0505 -0.0242 C.3 1 UNK1 0.0325 5 C4 1.2163 -0.6776 -0.0138 C.3 1 UNK1 0.0325 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0425 7 C6 1.2743 -2.1506 -0.0194 C.2 1 UNK1 0.1743 8 O 0.2402 -2.7897 -0.0065 O.2 1 UNK1 -0.2912 9 C7 2.5747 -2.8662 -0.0411 C.2 1 UNK1 0.0687 10 C8 3.7285 -2.1675 -0.0548 C.2 1 UNK1 0.0687 11 C9 3.6971 -0.6833 -0.0445 C.2 1 UNK1 0.1743 12 O1 4.7426 -0.0631 -0.0525 O.2 1 UNK1 -0.2912 13 S 5.3201 -2.9141 -0.0862 S.3 1 UNK1 -0.1000 14 C10 5.0987 -4.4579 -0.8715 C.3 1 UNK1 0.1212 15 C11 6.2124 -5.0177 -1.5765 C.1 1 UNK1 0.0791 16 N 7.0958 -5.4617 -2.1358 N.1 1 UNK1 -0.1953 17 C12 3.9531 -5.1520 -0.8556 C.3 1 UNK1 0.1212 18 C13 3.9189 -6.4065 -1.5453 C.1 1 UNK1 0.0791 19 N1 3.8918 -7.4017 -2.0925 N.1 1 UNK1 -0.1953 20 S1 2.4987 -4.6230 -0.0459 S.3 1 UNK1 -0.1000 21 H -0.5486 1.6777 0.8899 H 1 UNK1 0.0265 22 H1 -0.4508 1.6236 -0.9383 H 1 UNK1 0.0265 23 H2 1.1585 2.7099 0.8800 H 1 UNK1 0.0265 24 H3 1.1429 2.5903 -0.9476 H 1 UNK1 0.0265 25 H4 2.9203 1.7558 0.8556 H 1 UNK1 0.0272 26 H5 2.7967 1.7035 -0.9661 H 1 UNK1 0.0272 27 H6 3.0845 0.8878 -0.0486 H 1 UNK1 0.0388 28 H7 0.1640 -0.8714 -0.0232 H 1 UNK1 0.0388 29 H8 -0.5368 -0.3165 -0.8680 H 1 UNK1 0.0272 30 H9 -0.4129 -0.2631 0.9536 H 1 UNK1 0.0272 31 H10 4.2642 -4.0355 -0.3517 H 1 UNK1 0.0592 32 H11 3.9764 -4.2122 -0.3445 H 1 UNK1 0.0592 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 11 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 2 10 7 9 1 11 9 20 1 12 9 10 2 13 10 11 1 14 10 13 1 15 11 12 2 16 13 14 1 17 14 15 1 18 14 17 1 19 15 16 3 20 17 18 1 21 17 20 1 22 18 19 3 23 1 21 1 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 14 31 1 34 17 32 1 @MOLECULE FDBD03220 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0396 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0483 3 C2 0.0055 -0.6841 -1.2142 C.ar 1 UNK1 -0.0567 4 C3 0.0238 -2.0445 -1.2550 C.ar 1 UNK1 -0.0339 5 C4 0.0394 -2.7782 -0.0565 C.ar 1 UNK1 0.0905 6 C5 0.0359 -2.0865 1.1808 C.ar 1 UNK1 0.0908 7 C6 0.0225 -0.6812 1.1827 C.ar 1 UNK1 -0.0313 8 N 0.0504 -2.7863 2.3096 N.ar 1 UNK1 -0.2358 9 C7 0.0681 -4.1317 2.3054 C.ar 1 UNK1 0.1378 10 C8 0.0714 -4.8075 1.0963 C.ar 1 UNK1 0.1378 11 N1 0.0570 -4.1062 -0.0519 N.ar 1 UNK1 -0.2358 12 S 0.0953 -6.5536 1.1998 S.2 1 UNK1 -0.0178 13 C9 0.1050 -6.6592 2.9243 C.ar 1 UNK1 0.2586 14 O 0.1217 -7.7212 3.5179 O.2 1 UNK1 -0.2719 15 S1 0.0884 -5.1351 3.7383 S.2 1 UNK1 -0.0178 16 H -0.0183 1.8539 1.0210 H 1 UNK1 0.0278 17 H1 -0.8993 1.8503 -0.4879 H 1 UNK1 0.0278 18 H2 0.8478 1.8741 -0.4963 H 1 UNK1 0.0278 19 H3 -0.0060 -0.1488 -2.0964 H 1 UNK1 0.0621 20 H4 0.0262 -2.5354 -2.1628 H 1 UNK1 0.0639 21 H5 0.0281 -0.1645 2.0760 H 1 UNK1 0.0642 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 11 ar 7 5 6 ar 8 6 7 ar 9 6 8 ar 10 8 9 ar 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 10 12 ar 15 12 13 ar 16 13 14 2 17 13 15 ar 18 1 16 1 19 1 17 1 20 1 18 1 21 3 19 1 22 4 20 1 23 7 21 1 @MOLECULE FDBD03221 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3094 0.0092 C.ar 1 UNK1 0.0464 2 C1 1.1749 2.0387 0.0018 C.ar 1 UNK1 0.0464 3 N 2.3368 1.4262 -0.0129 N.ar 1 UNK1 -0.2504 4 C2 2.3815 0.0897 -0.0205 C.ar 1 UNK1 0.1103 5 C3 3.6097 -0.5958 -0.0357 C.ar 1 UNK1 0.0881 6 C4 3.6230 -1.9585 -0.0427 C.ar 1 UNK1 0.0811 7 C5 2.4328 -2.6875 -0.0349 C.ar 1 UNK1 0.0811 8 C6 1.2250 -2.0567 -0.0206 C.ar 1 UNK1 0.0881 9 C7 1.1724 -0.6510 -0.0125 C.ar 1 UNK1 0.1103 10 N1 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.2504 11 Cl -0.2426 -2.9839 -0.0123 Cl 1 UNK1 -0.0797 12 Cl1 2.4919 -4.4225 -0.0442 Cl 1 UNK1 -0.0804 13 Cl2 5.1415 -2.7994 -0.0620 Cl 1 UNK1 -0.0804 14 Cl3 5.1025 0.2904 -0.0461 Cl 1 UNK1 -0.0797 15 H -0.9194 1.8076 0.0204 H 1 UNK1 0.0845 16 H1 1.1417 3.0701 0.0079 H 1 UNK1 0.0845 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 6 7 ar 10 6 13 1 11 7 8 ar 12 7 12 1 13 8 9 ar 14 8 11 1 15 9 10 ar 16 1 15 1 17 2 16 1 @MOLECULE FDBD03222 18 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0164 1.3572 0.0095 C.ar 1 UNK1 -0.0596 2 C1 1.1687 2.0898 0.0021 C.ar 1 UNK1 -0.0596 3 C2 2.3778 1.4645 -0.0128 C.ar 1 UNK1 -0.0342 4 C3 2.4368 0.0606 -0.0210 C.ar 1 UNK1 0.0905 5 C4 1.2312 -0.6849 -0.0135 C.ar 1 UNK1 0.0905 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0342 7 N 1.2945 -2.0118 -0.0216 N.ar 1 UNK1 -0.2359 8 C6 2.4727 -2.6619 -0.0370 C.ar 1 UNK1 0.1354 9 C7 3.6508 -1.9332 -0.0444 C.ar 1 UNK1 0.1354 10 N1 3.5956 -0.5887 -0.0361 N.ar 1 UNK1 -0.2359 11 S 5.1268 -2.8720 -0.0639 S.2 1 UNK1 -0.0524 12 C8 4.3813 -4.4308 -0.0651 C.ar 1 UNK1 0.0972 13 S1 5.2818 -5.8867 -0.0823 S.2 1 UNK1 -0.0364 14 S2 2.6538 -4.4018 -0.0482 S.2 1 UNK1 -0.0524 15 H -0.9211 1.8535 0.0208 H 1 UNK1 0.0618 16 H1 1.1293 3.1210 0.0080 H 1 UNK1 0.0618 17 H2 3.2479 2.0195 -0.0181 H 1 UNK1 0.0639 18 H3 -0.8834 -0.5341 0.0077 H 1 UNK1 0.0639 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 8 14 ar 11 8 9 ar 12 9 10 ar 13 9 11 ar 14 11 12 ar 15 12 13 2 16 12 14 ar 17 1 15 1 18 2 16 1 19 3 17 1 20 6 18 1 @MOLECULE FDBD03223 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0890 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK1 -0.4707 4 C2 0.7764 -1.8055 -1.3356 C.ar 1 UNK1 0.2764 5 N 1.3498 -2.4489 -2.3281 N.ar 1 UNK1 -0.1853 6 C3 1.3313 -3.7605 -2.2736 C.ar 1 UNK1 0.1926 7 C4 1.9610 -4.5931 -3.3605 C.3 1 UNK1 0.2505 8 Cl 3.5194 -5.2780 -2.7662 Cl 1 UNK1 -0.0751 9 Cl1 0.8464 -5.9370 -3.8101 Cl 1 UNK1 -0.0751 10 Cl2 2.2707 -3.5602 -4.8055 Cl 1 UNK1 -0.0751 11 N1 0.7520 -4.3185 -1.2505 N.ar 1 UNK1 -0.1862 12 S 0.1947 -3.0382 -0.2817 S.2 1 UNK1 0.0721 13 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0262 14 H1 -0.5363 1.8802 -0.8564 H 1 UNK1 0.0262 15 H2 0.9851 1.8962 0.0027 H 1 UNK1 0.0262 16 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0694 17 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0694 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 12 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 11 ar 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 ar 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 @MOLECULE FDBD03224 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0218 1.7563 0.0117 C.2 1 UNK1 0.5634 2 N 1.0320 2.5366 0.0058 N.2 1 UNK1 -0.0481 3 N1 -1.3111 2.1688 0.0203 N.pl3 1 UNK1 0.0646 4 N2 -2.2315 1.1431 0.0193 N.3 1 UNK1 -0.0331 5 C1 -1.7562 -0.0489 0.0105 C.3 1 UNK1 0.2110 6 S -2.7261 -1.5199 0.0068 S.3 1 UNK1 -0.1392 7 S1 0.0021 -0.0041 0.0020 S.3 1 UNK1 0.2150 8 H 1.9349 2.1443 -0.0003 H 1 UNK1 0.2486 9 H1 -1.5688 3.1189 0.0267 H 1 UNK1 0.5307 10 H2 -2.8154 1.2507 -0.8101 H 1 UNK1 0.2032 11 H3 -2.3455 -0.9420 0.0111 H 1 UNK1 0.0795 12 H4 -2.8416 -1.9835 -1.2665 H 1 UNK1 0.1043 @BOND 1 1 7 1 2 1 2 2 3 1 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBD03225 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0599 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0140 3 C2 0.7074 -0.4901 -1.2379 C.ar 1 UNK1 0.0366 4 C3 0.0281 -0.7193 -2.3772 C.ar 1 UNK1 0.0963 5 C4 -1.4102 -0.5505 -2.6016 C.2 1 UNK1 0.2537 6 O -2.1259 -0.1627 -1.6967 O.2 1 UNK1 -0.2695 7 N -1.9405 -0.8248 -3.8099 N.am 1 UNK1 -0.2913 8 C5 -3.3783 -0.6560 -4.0342 C.3 1 UNK1 0.1422 9 C6 -3.6589 0.7455 -4.3860 C.1 1 UNK1 0.0904 10 N1 -3.8755 1.8271 -4.6574 N.1 1 UNK1 -0.1942 11 C7 -3.8199 -1.5547 -5.1605 C.ar 1 UNK1 0.0240 12 C8 -4.9621 -2.2428 -5.1924 C.ar 1 UNK1 -0.0487 13 C9 -5.1536 -3.0026 -6.3336 C.ar 1 UNK1 -0.0544 14 C10 -4.1668 -2.9315 -7.2283 C.ar 1 UNK1 -0.0240 15 S -2.9115 -1.8507 -6.6372 S.2 1 UNK1 -0.0987 16 S1 1.2403 -1.2674 -3.5498 S.2 1 UNK1 -0.0453 17 C11 2.5951 -1.1487 -2.4109 C.ar 1 UNK1 0.1669 18 N2 3.8541 -1.4226 -2.6389 N.2 1 UNK1 -0.2613 19 C12 4.8434 -1.2645 -1.5700 C.3 1 UNK1 0.0396 20 C13 5.5148 -2.6111 -1.2933 C.3 1 UNK1 -0.0455 21 N3 2.0364 -0.7026 -1.2410 N.ar 1 UNK1 -0.3369 22 H 2.5746 -0.5527 -0.4481 H 1 UNK1 0.1675 23 H1 1.0039 1.9031 0.0027 H 1 UNK1 0.0233 24 H2 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0233 25 H3 -0.5289 1.8773 0.9072 H 1 UNK1 0.0233 26 H4 0.5293 -0.3651 0.8851 H 1 UNK1 0.0325 27 H5 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0325 28 H6 -1.3701 -1.1339 -4.5310 H 1 UNK1 0.1506 29 H7 -3.9210 -0.9183 -3.1260 H 1 UNK1 0.0714 30 H8 -5.6828 -2.2100 -4.3888 H 1 UNK1 0.0626 31 H9 -6.0350 -3.6075 -6.4876 H 1 UNK1 0.0623 32 H10 -4.1439 -3.4547 -8.1728 H 1 UNK1 0.0693 33 H11 5.5969 -0.5390 -1.8768 H 1 UNK1 0.0506 34 H12 4.3476 -0.9129 -0.6652 H 1 UNK1 0.0506 35 H13 6.0106 -2.9627 -2.1981 H 1 UNK1 0.0247 36 H14 6.2509 -2.4935 -0.4980 H 1 UNK1 0.0247 37 H15 4.7613 -3.3366 -0.9866 H 1 UNK1 0.0247 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 21 ar 9 3 4 ar 10 4 5 1 11 4 16 ar 12 5 6 2 13 5 7 am 14 7 8 1 15 7 28 1 16 8 9 1 17 8 11 1 18 8 29 1 19 9 10 3 20 11 15 ar 21 11 12 ar 22 12 13 ar 23 12 30 1 24 13 14 ar 25 13 31 1 26 14 15 ar 27 14 32 1 28 16 17 ar 29 17 18 2 30 17 21 ar 31 18 19 1 32 19 20 1 33 19 33 1 34 19 34 1 35 20 35 1 36 20 36 1 37 20 37 1 38 21 22 1 @MOLECULE FDBD03226 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0533 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0531 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 -0.0529 6 C5 -2.8272 -4.1229 0.0069 C.3 1 UNK1 -0.0473 7 C6 -4.2626 -4.6525 0.0178 C.3 1 UNK1 0.0071 8 C7 -4.2418 -6.1823 0.0094 C.3 1 UNK1 0.1559 9 N -5.6162 -6.6894 0.0198 N.am 1 UNK1 -0.0939 10 C8 -6.3890 -6.8783 1.0985 C.2 1 UNK1 0.4167 11 O -5.9971 -6.6316 2.2290 O.2 1 UNK1 -0.2140 12 C9 -7.6586 -7.3698 0.8514 C.2 1 UNK1 0.0654 13 C10 -7.9420 -7.5913 -0.4503 C.2 1 UNK1 0.0498 14 S -6.5354 -7.1424 -1.3312 S.3 1 UNK1 0.1869 15 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 16 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 17 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 18 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 19 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 20 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0265 21 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0265 22 H7 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0265 23 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0265 24 H9 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0265 25 H10 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0265 26 H11 -2.3097 -4.4774 0.8737 H 1 UNK1 0.0267 27 H12 -2.3264 -4.4680 -0.8735 H 1 UNK1 0.0267 28 H13 -4.7801 -4.2981 -0.8491 H 1 UNK1 0.0326 29 H14 -4.7634 -4.3074 0.8981 H 1 UNK1 0.0326 30 H15 -3.7243 -6.5367 0.8763 H 1 UNK1 0.1032 31 H16 -3.7409 -6.5274 -0.8709 H 1 UNK1 0.1032 32 H17 -8.3385 -7.5535 1.6058 H 1 UNK1 0.0727 33 H18 -8.8257 -7.9567 -0.8384 H 1 UNK1 0.0753 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 14 1 10 9 10 am 11 10 11 2 12 10 12 1 13 12 13 2 14 13 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 12 32 1 33 13 33 1 @MOLECULE FDBD03227 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2649 1.5633 -0.0113 C.3 1 UNK1 0.0789 2 O 0.1954 0.1360 -0.0080 O.3 1 UNK1 -0.4932 3 C1 0.7518 -0.5116 -1.0664 C.ar 1 UNK1 0.1413 4 C2 1.3562 0.2102 -2.0825 C.ar 1 UNK1 -0.0181 5 C3 1.9215 -0.4496 -3.1581 C.ar 1 UNK1 -0.0582 6 C4 1.8858 -1.8304 -3.2236 C.ar 1 UNK1 -0.0598 7 C5 1.2848 -2.5582 -2.2142 C.ar 1 UNK1 -0.0368 8 C6 0.7204 -1.9033 -1.1288 C.ar 1 UNK1 0.0766 9 N 0.1116 -2.6380 -0.1048 N.pl3 1 UNK1 -0.2898 10 C7 -1.2932 -2.9722 -0.1627 C.3 1 UNK1 0.0272 11 C8 -1.7440 -3.7778 1.0607 C.3 1 UNK1 0.0157 12 S -0.2389 -3.9516 2.0685 S.3 1 UNK1 -0.1066 13 C9 0.8270 -3.0645 0.9737 C.2 1 UNK1 0.0926 14 C10 2.1676 -2.8339 1.1813 C.2 1 UNK1 0.1172 15 C11 2.9524 -2.2058 0.1614 C.1 1 UNK1 0.1088 16 N1 3.5750 -1.7075 -0.6477 N.1 1 UNK1 -0.1903 17 S1 2.9186 -3.3113 2.7021 S.3 1 UNK1 -0.0733 18 C12 4.0353 -4.5826 2.2107 C.ar 1 UNK1 0.0491 19 C13 4.0395 -5.0370 0.8976 C.ar 1 UNK1 -0.0336 20 C14 4.9161 -6.0336 0.5158 C.ar 1 UNK1 0.0560 21 C15 5.7894 -6.5806 1.4383 C.ar 1 UNK1 -0.0473 22 C16 5.7892 -6.1324 2.7469 C.ar 1 UNK1 -0.0248 23 C17 4.9196 -5.1305 3.1355 C.ar 1 UNK1 0.1371 24 F 4.9193 -4.6928 4.4136 F 1 UNK1 -0.2043 25 C18 4.9207 -6.5264 -0.9083 C.3 1 UNK1 0.4175 26 F1 5.9025 -5.8441 -1.6347 F 1 UNK1 -0.1659 27 F2 5.1960 -7.8979 -0.9264 F 1 UNK1 -0.1659 28 F3 3.6677 -6.2946 -1.4860 F 1 UNK1 -0.1659 29 H -0.2060 1.9454 0.8703 H 1 UNK1 0.0660 30 H1 -0.2370 1.9428 -0.8767 H 1 UNK1 0.0660 31 H2 1.2897 1.8704 -0.0299 H 1 UNK1 0.0660 32 H3 1.3846 1.2408 -2.0367 H 1 UNK1 0.0655 33 H4 2.3713 0.0899 -3.9141 H 1 UNK1 0.0619 34 H5 2.3090 -2.3186 -4.0283 H 1 UNK1 0.0618 35 H6 1.2558 -3.5884 -2.2676 H 1 UNK1 0.0637 36 H7 -1.4741 -3.5520 -1.0436 H 1 UNK1 0.0476 37 H8 -1.8494 -2.0582 -0.1791 H 1 UNK1 0.0476 38 H9 -2.1154 -4.7372 0.7664 H 1 UNK1 0.0396 39 H10 -2.5386 -3.2990 1.5939 H 1 UNK1 0.0396 40 H11 3.3881 -4.6301 0.2082 H 1 UNK1 0.0635 41 H12 6.4430 -7.3252 1.1495 H 1 UNK1 0.0624 42 H13 6.4388 -6.5463 3.4337 H 1 UNK1 0.0647 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 14 17 1 18 15 16 3 19 17 18 1 20 18 23 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 25 1 25 21 22 ar 26 22 23 ar 27 23 24 1 28 25 26 1 29 25 27 1 30 25 28 1 31 1 29 1 32 1 30 1 33 1 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 19 40 1 43 21 41 1 44 22 42 1 @MOLECULE FDBD03228 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0718 1.4210 0.2148 C.3 1 UNK1 0.0772 2 N 0.0622 -0.0422 0.1423 N.2 1 UNK1 -0.0607 3 C1 0.4214 -0.6421 -0.9565 C.2 1 UNK1 0.4823 4 N1 0.4557 -1.9952 -1.1678 N.pl3 1 UNK1 0.0380 5 C2 0.0846 -2.8920 -0.1575 C.ar 1 UNK1 0.1746 6 C3 1.0386 -3.7139 0.4277 C.ar 1 UNK1 -0.0109 7 C4 0.6703 -4.5972 1.4234 C.ar 1 UNK1 -0.0394 8 C5 -0.6483 -4.6635 1.8381 C.ar 1 UNK1 0.0412 9 C6 -1.6010 -3.8455 1.2565 C.ar 1 UNK1 -0.0394 10 C7 -1.2367 -2.9564 0.2644 C.ar 1 UNK1 -0.0109 11 Cl -1.1082 -5.7752 3.0896 Cl 1 UNK1 -0.0835 12 C8 0.8596 -2.4425 -2.3860 C.2 1 UNK1 0.4029 13 N2 0.9264 -3.7049 -2.6863 N.2 1 UNK1 0.0330 14 C9 1.2494 -4.1163 -4.0547 C.3 1 UNK1 0.6051 15 F 2.5450 -3.6965 -4.3744 F 1 UNK1 -0.1266 16 F1 1.1732 -5.5098 -4.1530 F 1 UNK1 -0.1266 17 F2 0.3384 -3.5356 -4.9435 F 1 UNK1 -0.1266 18 C10 1.2174 -1.3680 -3.3442 C.2 1 UNK1 0.2483 19 N3 1.6316 -1.5032 -4.5691 N.2 1 UNK1 -0.1654 20 C11 1.9399 -0.3180 -5.3731 C.3 1 UNK1 0.5061 21 F3 1.7130 0.8337 -4.6121 F 1 UNK1 -0.1489 22 F4 3.2812 -0.3588 -5.7687 F 1 UNK1 -0.1489 23 F5 1.1200 -0.2971 -6.5065 F 1 UNK1 -0.1489 24 S 0.9479 0.1412 -2.4541 S.3 1 UNK1 0.2150 25 H -0.2509 1.7321 1.1864 H 1 UNK1 0.0514 26 H1 -0.5904 1.8191 -0.5254 H 1 UNK1 0.0514 27 H2 1.0637 1.7804 0.0364 H 1 UNK1 0.0514 28 H3 2.0221 -3.6647 0.1188 H 1 UNK1 0.0660 29 H4 1.3790 -5.2083 1.8585 H 1 UNK1 0.0633 30 H5 -2.5845 -3.8999 1.5643 H 1 UNK1 0.0633 31 H6 -1.9459 -2.3404 -0.1630 H 1 UNK1 0.0660 @BOND 1 1 2 1 2 2 3 2 3 3 24 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 13 9 10 ar 14 12 13 2 15 12 18 1 16 13 14 1 17 14 15 1 18 14 16 1 19 14 17 1 20 18 19 2 21 18 24 1 22 19 20 1 23 20 21 1 24 20 22 1 25 20 23 1 26 1 25 1 27 1 26 1 28 1 27 1 29 6 28 1 30 7 29 1 31 9 30 1 32 10 31 1 @MOLECULE FDBD03229 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0557 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0004 3 S 0.8775 -0.6037 1.4684 S.3 1 UNK1 -0.0680 4 C2 0.7537 -2.3421 1.2091 C.2 1 UNK1 0.2719 5 O 0.1807 -2.7710 0.2259 O.2 1 UNK1 -0.2630 6 N 1.2941 -3.1965 2.1004 N.am 1 UNK1 -0.3063 7 C3 1.1911 -4.6419 1.8849 C.3 1 UNK1 0.0135 8 C4 1.8816 -5.3793 3.0339 C.3 1 UNK1 -0.0246 9 C5 1.7741 -6.8889 2.8088 C.3 1 UNK1 -0.0003 10 N1 2.4371 -7.5969 3.9120 N.3 1 UNK1 -0.3083 11 C6 1.7257 -7.3810 5.1790 C.3 1 UNK1 -0.0130 12 C7 2.5636 -9.0304 3.6170 C.3 1 UNK1 -0.0130 13 H 1.0039 1.9031 0.0027 H 1 UNK1 0.0238 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK1 0.0238 15 H2 -0.5289 1.8773 0.9072 H 1 UNK1 0.0238 16 H3 -1.0205 -0.3814 0.0098 H 1 UNK1 0.0378 17 H4 0.5123 -0.3556 -0.8948 H 1 UNK1 0.0378 18 H5 1.7511 -2.8544 2.8847 H 1 UNK1 0.1495 19 H6 0.1405 -4.9298 1.8476 H 1 UNK1 0.0463 20 H7 1.6733 -4.9040 0.9431 H 1 UNK1 0.0463 21 H8 2.9323 -5.0914 3.0712 H 1 UNK1 0.0293 22 H9 1.3995 -5.1172 3.9757 H 1 UNK1 0.0293 23 H10 0.7235 -7.1768 2.7716 H 1 UNK1 0.0427 24 H11 2.2563 -7.1510 1.8670 H 1 UNK1 0.0427 25 H12 0.7044 -7.7511 5.0899 H 1 UNK1 0.0391 26 H13 2.2376 -7.9162 5.9789 H 1 UNK1 0.0391 27 H14 1.7074 -6.3156 5.4085 H 1 UNK1 0.0391 28 H15 3.1544 -9.1641 2.7108 H 1 UNK1 0.0391 29 H16 3.0577 -9.5306 4.4499 H 1 UNK1 0.0391 30 H17 1.5726 -9.4602 3.4713 H 1 UNK1 0.0391 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 11 1 23 10 12 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 @MOLECULE FDBD03230 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0226 1.3689 0.0107 C.ar 1 UNK1 -0.0603 2 C1 1.1601 2.0875 0.0034 C.ar 1 UNK1 -0.0597 3 C2 2.3718 1.4285 -0.0121 C.ar 1 UNK1 -0.0346 4 C3 2.4036 0.0317 -0.0204 C.ar 1 UNK1 0.0903 5 C4 1.2050 -0.6880 -0.0130 C.ar 1 UNK1 0.0665 6 C5 0.0003 -0.0146 0.0025 C.ar 1 UNK1 -0.0413 7 Cl 1.2319 -2.4237 -0.0238 Cl 1 UNK1 -0.0813 8 N 3.6008 -0.6279 -0.0362 N.2 1 UNK1 -0.1668 9 C6 4.2387 -0.8676 1.0971 C.ar 1 UNK1 0.4124 10 N1 5.3952 -1.6194 1.1034 N.ar 1 UNK1 -0.1450 11 C7 6.0234 -1.8461 2.2798 C.ar 1 UNK1 0.3594 12 Cl1 7.4810 -2.7881 2.3198 Cl 1 UNK1 0.0097 13 N2 5.5288 -1.3520 3.3914 N.ar 1 UNK1 -0.2663 14 C8 4.4105 -0.6255 3.3815 C.ar 1 UNK1 0.2133 15 Cl2 3.7913 0.0095 4.8738 Cl 1 UNK1 -0.0425 16 N3 3.7725 -0.3774 2.2584 N.ar 1 UNK1 -0.1386 17 H -0.9262 1.8674 0.0223 H 1 UNK1 0.0618 18 H1 1.1354 3.1192 0.0096 H 1 UNK1 0.0618 19 H2 3.2528 1.9659 -0.0176 H 1 UNK1 0.0639 20 H3 -0.8854 -0.5442 0.0080 H 1 UNK1 0.0633 21 H4 5.7579 -1.9854 0.2645 H 1 UNK1 0.4593 22 H5 5.9903 -1.5204 4.2446 H 1 UNK1 0.1747 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 5 7 1 9 8 9 2 10 9 16 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 11 13 ar 15 13 14 ar 16 14 15 1 17 14 16 ar 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 10 21 1 23 13 22 1 @MOLECULE FDBD03231 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2825 1.4529 -0.0992 C.3 1 UNK1 -0.0574 2 C1 0.0000 -0.0494 -0.0337 C.3 1 UNK1 -0.0015 3 C2 0.9758 -0.3355 1.1095 C.3 1 UNK1 -0.0574 4 C3 -1.3081 -0.8041 0.2115 C.3 1 UNK1 -0.0574 5 C4 0.6148 -0.5109 -1.3565 C.3 1 UNK1 0.1635 6 C5 1.9934 0.1299 -1.5292 C.3 1 UNK1 0.3578 7 N 2.6372 -0.4124 -2.7282 N.ar 1 UNK1 -0.0296 8 C6 3.1306 0.2876 -3.7644 C.ar 1 UNK1 0.2765 9 N1 3.6214 -0.5610 -4.6307 N.ar 1 UNK1 -0.2927 10 C7 3.4606 -1.8062 -4.1847 C.ar 1 UNK1 0.1652 11 N2 2.8672 -1.7667 -3.0206 N.ar 1 UNK1 0.0170 12 O 1.8472 1.5449 -1.6657 O.3 1 UNK1 -0.4289 13 C8 2.9194 2.3106 -1.3338 C.ar 1 UNK1 0.1280 14 C9 4.1164 1.7072 -0.9726 C.ar 1 UNK1 -0.0191 15 C10 5.2063 2.4819 -0.6351 C.ar 1 UNK1 -0.0506 16 C11 5.1054 3.8718 -0.6574 C.ar 1 UNK1 -0.0177 17 C12 3.9025 4.4747 -1.0209 C.ar 1 UNK1 -0.0506 18 C13 2.8174 3.6949 -1.3620 C.ar 1 UNK1 -0.0191 19 C14 6.2760 4.7079 -0.2945 C.ar 1 UNK1 -0.0179 20 C15 7.4808 4.1064 0.0640 C.ar 1 UNK1 -0.0540 21 C16 8.5667 4.8891 0.4003 C.ar 1 UNK1 -0.0612 22 C17 8.4605 6.2682 0.3824 C.ar 1 UNK1 -0.0617 23 C18 7.2669 6.8706 0.0278 C.ar 1 UNK1 -0.0612 24 C19 6.1764 6.0977 -0.3163 C.ar 1 UNK1 -0.0540 25 O1 0.7484 -1.9336 -1.3491 O.3 1 UNK1 -0.3809 26 H -0.7125 1.7756 0.8259 H 1 UNK1 0.0236 27 H1 -0.9649 1.6530 -0.8987 H 1 UNK1 0.0236 28 H2 0.6323 1.9807 -0.2707 H 1 UNK1 0.0236 29 H3 0.5458 -0.0127 2.0346 H 1 UNK1 0.0236 30 H4 1.8907 0.1923 0.9380 H 1 UNK1 0.0236 31 H5 1.1733 -1.3861 1.1553 H 1 UNK1 0.0236 32 H6 -1.7381 -0.4813 1.1366 H 1 UNK1 0.0236 33 H7 -1.1105 -1.8547 0.2573 H 1 UNK1 0.0236 34 H8 -1.9905 -0.6041 -0.5880 H 1 UNK1 0.0236 35 H9 -0.0194 -0.2165 -2.1664 H 1 UNK1 0.0707 36 H10 2.5967 -0.0853 -0.6721 H 1 UNK1 0.1624 37 H11 3.1235 1.3152 -3.8598 H 1 UNK1 0.1625 38 H12 4.0461 -0.3162 -5.4845 H 1 UNK1 0.1720 39 H13 3.7565 -2.6629 -4.6782 H 1 UNK1 0.1090 40 H14 4.1907 0.6780 -0.9566 H 1 UNK1 0.0654 41 H15 6.0958 2.0329 -0.3663 H 1 UNK1 0.0625 42 H16 3.8239 5.5036 -1.0348 H 1 UNK1 0.0625 43 H17 1.9287 4.1408 -1.6385 H 1 UNK1 0.0654 44 H18 7.5609 3.0776 0.0780 H 1 UNK1 0.0624 45 H19 9.4595 4.4447 0.6656 H 1 UNK1 0.0618 46 H20 9.2749 6.8498 0.6346 H 1 UNK1 0.0618 47 H21 7.1916 7.8998 0.0205 H 1 UNK1 0.0618 48 H22 5.2889 6.5482 -0.5892 H 1 UNK1 0.0624 49 H23 1.3233 -2.2005 -0.6149 H 1 UNK1 0.2103 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 25 1 7 6 7 1 8 6 12 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 9 38 1 41 10 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE FDBD03232 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1701 1.6034 0.5702 C.ar 1 UNK1 -0.0617 2 C1 0.3542 0.9201 -0.6172 C.ar 1 UNK1 -0.0613 3 C2 1.5002 0.1725 -0.8140 C.ar 1 UNK1 -0.0512 4 C3 2.4623 0.1086 0.1765 C.ar 1 UNK1 0.0353 5 C4 2.2786 0.7927 1.3636 C.ar 1 UNK1 -0.0512 6 C5 1.1320 1.5391 1.5609 C.ar 1 UNK1 -0.0613 7 C6 3.7112 -0.7071 -0.0376 C.3 1 UNK1 0.2729 8 C7 4.6672 -0.4709 1.1031 C.ar 1 UNK1 0.0353 9 C8 4.9637 -1.4973 1.9803 C.ar 1 UNK1 -0.0512 10 C9 5.8407 -1.2806 3.0267 C.ar 1 UNK1 -0.0613 11 C10 6.4215 -0.0376 3.1956 C.ar 1 UNK1 -0.0617 12 C11 6.1256 0.9886 2.3179 C.ar 1 UNK1 -0.0613 13 C12 5.2520 0.7707 1.2690 C.ar 1 UNK1 -0.0512 14 C13 3.3519 -2.1695 -0.0972 C.ar 1 UNK1 0.0358 15 C14 2.0568 -2.5745 0.1677 C.ar 1 UNK1 -0.0512 16 C15 1.7273 -3.9156 0.1129 C.ar 1 UNK1 -0.0607 17 C16 2.6927 -4.8522 -0.2072 C.ar 1 UNK1 -0.0501 18 C17 3.9872 -4.4472 -0.4729 C.ar 1 UNK1 0.0553 19 C18 4.3158 -3.1052 -0.4223 C.ar 1 UNK1 -0.0396 20 C19 5.0396 -5.4680 -0.8214 C.3 1 UNK1 0.4174 21 F 4.4706 -6.7461 -0.8124 F 1 UNK1 -0.1659 22 F1 5.5514 -5.1943 -2.0943 F 1 UNK1 -0.1659 23 F2 6.0737 -5.4114 0.1192 F 1 UNK1 -0.1659 24 N 4.3451 -0.3082 -1.2966 N.ar 1 UNK1 -0.0533 25 C20 4.5409 0.9463 -1.7381 C.ar 1 UNK1 0.2741 26 N1 5.1375 0.8792 -2.9005 N.ar 1 UNK1 -0.2927 27 C21 5.3381 -0.3955 -3.2327 C.ar 1 UNK1 0.1651 28 N2 4.8746 -1.1604 -2.2794 N.ar 1 UNK1 0.0151 29 H -0.6854 2.1615 0.7171 H 1 UNK1 0.0618 30 H1 -0.3639 0.9681 -1.3568 H 1 UNK1 0.0618 31 H2 1.6375 -0.3379 -1.7004 H 1 UNK1 0.0623 32 H3 2.9975 0.7462 2.1025 H 1 UNK1 0.0623 33 H4 0.9941 2.0484 2.4478 H 1 UNK1 0.0618 34 H5 4.5303 -2.4254 1.8540 H 1 UNK1 0.0623 35 H6 6.0618 -2.0468 3.6818 H 1 UNK1 0.0618 36 H7 7.0760 0.1243 3.9769 H 1 UNK1 0.0618 37 H8 6.5569 1.9174 2.4457 H 1 UNK1 0.0618 38 H9 5.0364 1.5349 0.6098 H 1 UNK1 0.0623 39 H10 1.3361 -1.8754 0.4063 H 1 UNK1 0.0623 40 H11 0.7607 -4.2179 0.3109 H 1 UNK1 0.0618 41 H12 2.4467 -5.8536 -0.2477 H 1 UNK1 0.0623 42 H13 5.2808 -2.8021 -0.6273 H 1 UNK1 0.0628 43 H14 4.2682 1.8114 -1.2460 H 1 UNK1 0.1624 44 H15 5.3991 1.6545 -3.4479 H 1 UNK1 0.1720 45 H16 5.7866 -0.7254 -4.1016 H 1 UNK1 0.1090 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 7 14 1 10 7 24 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 18 20 1 24 20 21 1 25 20 22 1 26 20 23 1 27 24 28 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 25 43 1 47 26 44 1 48 27 45 1 @MOLECULE FDBD03233 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0651 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0502 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 0.0068 4 C3 0.7628 -2.0407 1.2331 C.3 1 UNK1 0.1535 5 N 1.4714 -2.5260 2.4200 N.ar 1 UNK1 -0.1703 6 C4 2.7986 -2.7748 2.5320 C.ar 1 UNK1 0.2628 7 N1 3.0142 -3.1906 3.7503 N.ar 1 UNK1 -0.2239 8 N2 1.9058 -3.2158 4.4017 N.ar 1 UNK1 -0.1111 9 C5 0.9335 -2.8117 3.6303 C.ar 1 UNK1 0.2850 10 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0230 11 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 12 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 13 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0265 14 H4 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0265 15 H5 0.2413 -0.1658 2.1218 H 1 UNK1 0.0326 16 H6 1.7459 -0.1406 1.2339 H 1 UNK1 0.0326 17 H7 1.2636 -2.3858 0.3528 H 1 UNK1 0.1031 18 H8 -0.2410 -2.4110 1.2407 H 1 UNK1 0.1031 19 H9 3.5076 -2.6573 1.7913 H 1 UNK1 0.1614 20 H10 3.8922 -3.4461 4.1151 H 1 UNK1 0.1943 21 H11 -0.0607 -2.7257 3.8935 H 1 UNK1 0.1635 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 9 21 1 @MOLECULE FDBD03234 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1478 1.7822 0.1306 C.3 1 UNK1 -0.0527 2 C1 1.6298 1.8625 -0.1174 C.3 1 UNK1 -0.0468 3 C2 2.4388 2.0044 1.1861 C.3 1 UNK1 0.0153 4 C3 1.9148 1.0978 2.3162 C.3 1 UNK1 0.2198 5 C4 1.5468 -0.2770 1.8275 C.3 1 UNK1 0.1547 6 C5 0.0390 -0.2944 1.5034 C.3 1 UNK1 -0.0134 7 C6 -0.2565 0.2956 0.2062 C.3 1 UNK1 -0.0499 8 C7 1.8458 -1.2924 2.9003 C.ar 1 UNK1 -0.0096 9 C8 1.0751 -1.3330 4.0472 C.ar 1 UNK1 -0.0543 10 C9 1.3488 -2.2640 5.0314 C.ar 1 UNK1 -0.0430 11 C10 2.3943 -3.1554 4.8685 C.ar 1 UNK1 0.0410 12 C11 3.1652 -3.1143 3.7204 C.ar 1 UNK1 -0.0430 13 C12 2.8870 -2.1865 2.7344 C.ar 1 UNK1 -0.0543 14 Cl 2.7391 -4.3247 6.1045 Cl 1 UNK1 -0.0835 15 O 2.2947 -0.5838 0.6491 O.3 1 UNK1 -0.3772 16 N 2.9526 0.9719 3.3425 N.ar 1 UNK1 -0.0656 17 C13 4.2803 0.9075 3.1421 C.ar 1 UNK1 0.2729 18 N1 4.8622 0.7999 4.3090 N.ar 1 UNK1 -0.2928 19 C14 3.9430 0.7922 5.2735 C.ar 1 UNK1 0.1651 20 N2 2.7584 0.9006 4.7316 N.ar 1 UNK1 0.0141 21 H -0.0905 2.2683 1.0535 H 1 UNK1 0.0265 22 H1 -0.3831 2.2664 -0.6622 H 1 UNK1 0.0265 23 H2 1.8284 2.7107 -0.7387 H 1 UNK1 0.0267 24 H3 1.9306 0.9505 -0.5893 H 1 UNK1 0.0267 25 H4 2.3859 3.0222 1.5121 H 1 UNK1 0.0331 26 H5 3.4446 1.7068 0.9748 H 1 UNK1 0.0331 27 H6 1.0291 1.5507 2.7103 H 1 UNK1 0.1126 28 H7 -0.4811 0.2573 2.2584 H 1 UNK1 0.0298 29 H8 -0.2772 -1.3163 1.4767 H 1 UNK1 0.0298 30 H9 0.2782 -0.2447 -0.5469 H 1 UNK1 0.0266 31 H10 -1.3141 0.2370 0.0544 H 1 UNK1 0.0266 32 H11 0.2953 -0.6681 4.1685 H 1 UNK1 0.0622 33 H12 0.7734 -2.2942 5.8876 H 1 UNK1 0.0632 34 H13 3.9478 -3.7762 3.6002 H 1 UNK1 0.0632 35 H14 3.4566 -2.1612 1.8742 H 1 UNK1 0.0622 36 H15 2.0989 0.0722 -0.0381 H 1 UNK1 0.2109 37 H16 4.7573 0.9377 2.2275 H 1 UNK1 0.1623 38 H17 5.8339 0.7344 4.4529 H 1 UNK1 0.1720 39 H18 4.1351 0.7134 6.2844 H 1 UNK1 0.1090 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 16 1 7 5 6 1 8 5 8 1 9 5 15 1 10 6 7 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 14 1 17 12 13 ar 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 1 21 1 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 12 34 1 37 13 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 19 39 1 @MOLECULE FDBD03235 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6854 1.8656 0.7734 C.3 1 UNK1 -0.0653 2 C1 -0.5753 0.3528 0.5726 C.3 1 UNK1 -0.0559 3 C2 -1.9714 -0.2711 0.6214 C.3 1 UNK1 -0.0533 4 C3 -1.8613 -1.7839 0.4206 C.3 1 UNK1 -0.0531 5 C4 -3.2575 -2.4078 0.4695 C.3 1 UNK1 -0.0530 6 C5 -3.1474 -3.9205 0.2687 C.3 1 UNK1 -0.0528 7 C6 -4.5435 -4.5445 0.3175 C.3 1 UNK1 -0.0487 8 C7 -4.4334 -6.0572 0.1167 C.3 1 UNK1 -0.0182 9 C8 -5.8091 -6.6710 0.1591 C.ar 1 UNK1 0.0642 10 C9 -6.5268 -6.8784 -1.0162 C.ar 1 UNK1 0.0601 11 C10 -5.9239 -6.4863 -2.3405 C.3 1 UNK1 -0.0124 12 C11 -5.1513 -7.6728 -2.9204 C.3 1 UNK1 -0.0598 13 N -7.7283 -7.4152 -0.9779 N.ar 1 UNK1 -0.1714 14 C12 -8.2908 -7.7743 0.1816 C.ar 1 UNK1 0.4204 15 N1 -9.4644 -8.3229 0.4763 N.ar 1 UNK1 -0.2683 16 C13 -9.5638 -8.4910 1.7891 C.ar 1 UNK1 0.1674 17 N2 -8.4713 -8.0613 2.3719 N.ar 1 UNK1 0.0230 18 N3 -7.6247 -7.5901 1.3604 N.ar 1 UNK1 0.0068 19 C14 -6.3746 -7.0416 1.3639 C.ar 1 UNK1 0.3087 20 N4 -5.6916 -6.8585 2.5457 N.pl3 1 UNK1 -0.3029 21 H 0.2910 2.3019 0.7393 H 1 UNK1 0.0230 22 H1 -1.1333 2.0676 1.7239 H 1 UNK1 0.0230 23 H2 -1.2909 2.2853 -0.0026 H 1 UNK1 0.0230 24 H3 0.0302 -0.0669 1.3486 H 1 UNK1 0.0263 25 H4 -0.1274 0.1508 -0.3779 H 1 UNK1 0.0263 26 H5 -2.5769 0.1486 -0.1546 H 1 UNK1 0.0265 27 H6 -2.4193 -0.0691 1.5719 H 1 UNK1 0.0265 28 H7 -1.2557 -2.2036 1.1965 H 1 UNK1 0.0265 29 H8 -1.4135 -1.9859 -0.5300 H 1 UNK1 0.0265 30 H9 -3.8631 -1.9881 -0.3064 H 1 UNK1 0.0265 31 H10 -3.7053 -2.2058 1.4201 H 1 UNK1 0.0265 32 H11 -2.5419 -4.3401 1.0447 H 1 UNK1 0.0265 33 H12 -2.6996 -4.1224 -0.6819 H 1 UNK1 0.0265 34 H13 -5.1490 -4.1249 -0.4585 H 1 UNK1 0.0268 35 H14 -4.9913 -4.3426 1.2681 H 1 UNK1 0.0268 36 H15 -3.8312 -6.4774 0.8950 H 1 UNK1 0.0316 37 H16 -3.9818 -6.2591 -0.8321 H 1 UNK1 0.0316 38 H17 -5.2572 -5.6615 -2.1986 H 1 UNK1 0.0326 39 H18 -6.7029 -6.2029 -3.0171 H 1 UNK1 0.0326 40 H19 -4.3723 -7.9562 -2.2438 H 1 UNK1 0.0233 41 H20 -4.7232 -7.3944 -3.8607 H 1 UNK1 0.0233 42 H21 -5.8180 -8.4976 -3.0623 H 1 UNK1 0.0233 43 H22 -10.1560 -8.5678 -0.1801 H 1 UNK1 0.1743 44 H23 -10.3773 -8.8980 2.2766 H 1 UNK1 0.1090 45 H24 -4.7905 -6.4620 2.5371 H 1 UNK1 0.1478 46 H25 -6.1045 -7.1241 3.3991 H 1 UNK1 0.1478 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 19 ar 10 9 10 ar 11 10 11 1 12 10 13 ar 13 11 12 1 14 13 14 ar 15 14 18 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 12 41 1 43 12 42 1 44 15 43 1 45 16 44 1 46 20 45 1 47 20 46 1 @MOLECULE FDBD03236 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8767 0.4720 -0.4235 C.ar 1 UNK1 -0.0616 2 C1 0.0702 1.2193 0.2526 C.ar 1 UNK1 -0.0600 3 C2 1.3676 0.7582 0.3607 C.ar 1 UNK1 -0.0404 4 C3 1.7208 -0.4573 -0.2105 C.ar 1 UNK1 0.0348 5 C4 0.7675 -1.2054 -0.8888 C.ar 1 UNK1 -0.0404 6 C5 -0.5282 -0.7388 -0.9934 C.ar 1 UNK1 -0.0600 7 N 3.0346 -0.9272 -0.1032 N.am 1 UNK1 -0.2693 8 C6 3.2724 -2.2515 -0.0248 C.2 1 UNK1 0.3070 9 O 2.3434 -3.0332 0.0397 O.2 1 UNK1 -0.2523 10 N1 4.5401 -2.7092 -0.0181 N.am 1 UNK1 -0.2780 11 C7 4.8022 -4.1369 0.1799 C.3 1 UNK1 0.0415 12 C8 4.6868 -4.8564 -1.1392 C.ar 1 UNK1 -0.0300 13 C9 3.4451 -5.2386 -1.6115 C.ar 1 UNK1 -0.0557 14 C10 3.3386 -5.8985 -2.8212 C.ar 1 UNK1 -0.0431 15 C11 4.4751 -6.1766 -3.5596 C.ar 1 UNK1 0.0410 16 C12 5.7176 -5.7939 -3.0864 C.ar 1 UNK1 -0.0431 17 C13 5.8222 -5.1290 -1.8792 C.ar 1 UNK1 -0.0557 18 Cl 4.3422 -7.0060 -5.0789 Cl 1 UNK1 -0.0835 19 C14 5.6558 -1.7791 -0.2086 C.3 1 UNK1 0.0278 20 C15 6.7018 -1.9726 0.9087 C.3 1 UNK1 -0.0342 21 C16 7.7483 -2.9306 0.2874 C.3 1 UNK1 -0.0513 22 C17 7.8271 -2.4448 -1.1812 C.3 1 UNK1 -0.0513 23 C18 6.3713 -2.0794 -1.5374 C.3 1 UNK1 -0.0342 24 H -1.8916 0.8326 -0.5028 H 1 UNK1 0.0618 25 H1 -0.2050 2.1647 0.6963 H 1 UNK1 0.0618 26 H2 2.1068 1.3424 0.8885 H 1 UNK1 0.0636 27 H3 1.0392 -2.1510 -1.3344 H 1 UNK1 0.0636 28 H4 -1.2700 -1.3201 -1.5208 H 1 UNK1 0.0618 29 H5 3.7741 -0.2997 -0.0852 H 1 UNK1 0.1564 30 H6 5.8076 -4.2697 0.5794 H 1 UNK1 0.0514 31 H7 4.0754 -4.5459 0.8816 H 1 UNK1 0.0514 32 H8 2.5580 -5.0217 -1.0349 H 1 UNK1 0.0621 33 H9 2.3684 -6.1973 -3.1899 H 1 UNK1 0.0632 34 H10 6.6051 -6.0110 -3.6622 H 1 UNK1 0.0632 35 H11 6.7921 -4.8299 -1.5099 H 1 UNK1 0.0621 36 H12 5.2902 -0.7522 -0.2051 H 1 UNK1 0.0501 37 H13 7.1634 -1.0199 1.1683 H 1 UNK1 0.0283 38 H14 6.2425 -2.4269 1.7867 H 1 UNK1 0.0283 39 H15 8.7133 -2.8220 0.7825 H 1 UNK1 0.0266 40 H16 7.4028 -3.9633 0.3347 H 1 UNK1 0.0266 41 H17 8.4704 -1.5684 -1.2591 H 1 UNK1 0.0266 42 H18 8.1891 -3.2437 -1.8284 H 1 UNK1 0.0266 43 H19 5.8884 -2.9171 -2.0405 H 1 UNK1 0.0283 44 H20 6.3537 -1.1980 -2.1784 H 1 UNK1 0.0283 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 am 14 7 29 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 19 1 19 11 12 1 20 11 30 1 21 11 31 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 32 1 26 14 15 ar 27 14 33 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 34 1 32 17 35 1 33 19 23 1 34 19 20 1 35 19 36 1 36 20 21 1 37 20 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 23 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 @MOLECULE FDBD03237 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0163 1.3537 0.0095 C.ar 1 UNK1 0.0312 2 C1 1.1795 2.0467 0.0018 C.ar 1 UNK1 0.1392 3 C2 2.4301 1.2702 -0.0143 C.ar 1 UNK1 0.2680 4 O 3.5101 1.8306 -0.0212 O.2 1 UNK1 -0.2668 5 N 2.3519 -0.0772 -0.0208 N.ar 1 UNK1 -0.2742 6 H 3.1645 -0.6069 -0.0314 H 1 UNK1 0.1735 7 C3 1.1558 -0.6900 -0.0122 C.ar 1 UNK1 0.3314 8 O1 1.1174 -1.9049 -0.0176 O.2 1 UNK1 -0.2464 9 N1 0.0021 -0.0041 0.0020 N.ar 1 UNK1 -0.2707 10 C4 -1.2663 -0.7371 0.0112 C.3 1 UNK1 0.1680 11 H1 -2.1020 -0.0465 0.1239 H 1 UNK1 0.0867 12 C5 -1.4207 -1.5610 -1.2864 C.3 1 UNK1 0.1286 13 H2 -0.4444 -1.7765 -1.7204 H 1 UNK1 0.0665 14 C6 -2.1072 -2.8655 -0.8234 C.3 1 UNK1 0.1137 15 H3 -1.4703 -3.7259 -1.0286 H 1 UNK1 0.0647 16 C7 -2.2864 -2.6754 0.6991 C.3 1 UNK1 0.1182 17 H4 -3.2796 -2.2834 0.9183 H 1 UNK1 0.0648 18 C8 -2.0643 -4.0005 1.4311 C.3 1 UNK1 0.1493 19 H5 -2.7263 -4.7604 1.0157 H 1 UNK1 0.0642 20 C9 -0.6314 -4.4348 1.2602 C.2 1 UNK1 0.3279 21 O2 0.0745 -4.5832 2.2294 O.2 1 UNK1 -0.2488 22 O3 -0.1394 -4.6568 0.0312 O.3 1 UNK1 -0.4793 23 N2 -2.3550 -3.8258 2.8563 N.am 1 UNK1 -0.2989 24 C10 -2.7224 -4.8853 3.6039 C.2 1 UNK1 0.2332 25 O4 -2.8123 -5.9834 3.0968 O.2 1 UNK1 -0.2740 26 C11 -3.0214 -4.7057 5.0700 C.3 1 UNK1 0.1110 27 H6 -2.3021 -4.0118 5.5051 H 1 UNK1 0.0581 28 C12 -4.4354 -4.1458 5.2372 C.3 1 UNK1 0.1077 29 H7 -4.5073 -3.1831 4.7311 H 1 UNK1 0.0641 30 C13 -4.7390 -3.9634 6.7256 C.3 1 UNK1 0.1169 31 H8 -4.0770 -3.2035 7.1410 H 1 UNK1 0.0654 32 C14 -6.1938 -3.5224 6.8991 C.3 1 UNK1 0.1223 33 O5 -6.4487 -3.2352 8.2994 O.3 1 UNK1 -0.4478 34 C15 -7.6914 -2.8315 8.6241 C.2 1 UNK1 0.3977 35 O6 -8.5397 -2.7222 7.7610 O.2 1 UNK1 -0.2267 36 N3 -7.9946 -2.5487 9.9066 N.am 1 UNK1 -0.2950 37 O7 -4.5316 -5.2010 7.4093 O.3 1 UNK1 -0.3858 38 O8 -5.3784 -5.0554 4.6667 O.3 1 UNK1 -0.3871 39 N4 -2.9246 -6.0031 5.7521 N.3 1 UNK1 -0.3178 40 O9 -1.2746 -1.7142 1.0747 O.3 1 UNK1 -0.3455 41 O10 -3.3752 -3.0187 -1.4643 O.3 1 UNK1 -0.3864 42 O11 -2.2426 -0.8657 -2.2261 O.3 1 UNK1 -0.3847 43 C16 1.2019 3.5156 0.0090 C.2 1 UNK1 0.3435 44 O12 0.1585 4.1394 0.0219 O.2 1 UNK1 -0.2449 45 O13 2.3795 4.1718 0.0013 O.3 1 UNK1 -0.4770 46 H9 -0.9556 1.8865 0.0258 H 1 UNK1 0.0821 47 H10 0.7851 -4.9339 -0.0281 H 1 UNK1 0.2951 48 H11 -2.2831 -2.9476 3.2618 H 1 UNK1 0.1496 49 H12 -6.3751 -2.6264 6.3056 H 1 UNK1 0.0725 50 H13 -6.8575 -4.3200 6.5651 H 1 UNK1 0.0725 51 H14 -7.3174 -2.6359 10.5956 H 1 UNK1 0.1482 52 H15 -8.8899 -2.2578 10.1405 H 1 UNK1 0.1482 53 H16 -5.0889 -5.9243 7.0909 H 1 UNK1 0.2100 54 H17 -5.3701 -5.9345 5.0695 H 1 UNK1 0.2100 55 H18 -3.5820 -6.6643 5.3665 H 1 UNK1 0.1190 56 H19 -1.9831 -6.3637 5.7113 H 1 UNK1 0.1190 57 H20 -3.3238 -3.0826 -2.4278 H 1 UNK1 0.2100 58 H21 -2.3730 -1.3381 -3.0597 H 1 UNK1 0.2101 59 H22 2.3436 5.1381 0.0065 H 1 UNK1 0.2954 @BOND 1 1 9 ar 2 1 2 ar 3 1 46 1 4 2 3 ar 5 2 43 1 6 3 4 2 7 3 5 ar 8 5 6 1 9 5 7 ar 10 7 8 2 11 7 9 ar 12 9 10 1 13 10 11 1 14 10 40 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 42 1 19 14 15 1 20 14 16 1 21 14 41 1 22 16 17 1 23 16 18 1 24 16 40 1 25 18 19 1 26 18 20 1 27 18 23 1 28 20 21 2 29 20 22 1 30 22 47 1 31 23 24 am 32 23 48 1 33 24 25 2 34 24 26 1 35 26 27 1 36 26 28 1 37 26 39 1 38 28 29 1 39 28 30 1 40 28 38 1 41 30 31 1 42 30 32 1 43 30 37 1 44 32 33 1 45 32 49 1 46 32 50 1 47 33 34 1 48 34 35 2 49 34 36 am 50 36 51 1 51 36 52 1 52 37 53 1 53 38 54 1 54 39 55 1 55 39 56 1 56 41 57 1 57 42 58 1 58 43 44 2 59 43 45 1 60 45 59 1 @MOLECULE FDBD03238 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0166 1.3697 0.0096 C.ar 1 UNK1 -0.0589 2 C1 1.1569 2.1053 0.0023 C.ar 1 UNK1 -0.0492 3 C2 2.3870 1.4489 -0.0129 C.ar 1 UNK1 0.0454 4 C3 2.4152 0.0527 -0.0206 C.ar 1 UNK1 0.0708 5 C4 1.2251 -0.7002 -0.0133 C.ar 1 UNK1 0.1026 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0333 7 N 1.5092 -2.0086 -0.0230 N.ar 1 UNK1 -0.1411 8 N1 2.7200 -2.3966 -0.0366 N.ar 1 UNK1 -0.1094 9 S 3.6905 -1.1670 -0.0393 S.2 1 UNK1 0.0373 10 C6 3.6442 2.2204 -0.0213 C.2 1 UNK1 0.2178 11 O 4.7135 1.6407 -0.0345 O.2 1 UNK1 -0.2800 12 S1 3.5971 3.9818 -0.0120 S.3 1 UNK1 -0.1005 13 H -0.9229 1.8632 0.0210 H 1 UNK1 0.0618 14 H1 1.1210 3.1367 0.0081 H 1 UNK1 0.0625 15 H2 -0.8865 -0.5289 0.0075 H 1 UNK1 0.0640 16 H3 2.3033 4.4006 0.0026 H 1 UNK1 0.1102 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 2 13 10 12 1 14 1 13 1 15 2 14 1 16 6 15 1 17 12 16 1 @MOLECULE FDBD03239 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK1 -0.1005 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 -0.0661 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK1 0.0621 4 O -1.2235 -1.8324 -0.9488 O.3 1 UNK1 -0.3910 5 H 0.8709 1.8339 0.0036 H 1 UNK1 0.0532 6 H1 -0.9163 1.8096 0.0205 H 1 UNK1 0.0532 7 H2 0.9027 -0.5079 -0.0093 H 1 UNK1 0.0589 8 H3 -2.1001 -0.1193 -0.2397 H 1 UNK1 0.0601 9 H4 -1.4561 -1.1874 0.9840 H 1 UNK1 0.0601 10 H5 -1.0753 -1.4589 -1.8316 H 1 UNK1 0.2098 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBD03240 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0164 1.3556 0.0095 C.ar 1 UNK1 -0.0611 2 C1 1.1686 2.0805 0.0021 C.ar 1 UNK1 -0.0607 3 C2 2.3780 1.4270 -0.0130 C.ar 1 UNK1 -0.0474 4 C3 2.4221 0.0298 -0.0214 C.ar 1 UNK1 0.0200 5 C4 1.2309 -0.7055 -0.0140 C.ar 1 UNK1 -0.0102 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0535 7 C6 1.4538 -2.0933 -0.0249 C.ar 1 UNK1 -0.0370 8 C7 2.7359 -2.4711 -0.0401 C.ar 1 UNK1 0.0507 9 C8 3.1955 -3.8663 -0.0538 C.2 1 UNK1 0.1795 10 N 2.3301 -4.8116 -0.0567 N.2 1 UNK1 -0.0745 11 O 2.5813 -6.1872 -0.0510 O.2 1 UNK1 -0.3919 12 C9 3.8472 -6.6471 -0.5079 C.3 1 UNK1 0.1295 13 C10 4.9549 -5.9825 0.3263 C.3 1 UNK1 0.0662 14 S 4.9275 -4.2046 -0.0733 S.O 1 UNK1 0.0799 15 O1 5.2819 -4.0202 -1.4370 O.2 1 UNK1 -0.2504 16 S1 3.7946 -1.0716 -0.0421 S.2 1 UNK1 -0.0860 17 H -0.9200 1.8540 0.0208 H 1 UNK1 0.0618 18 H1 1.1410 3.1121 0.0080 H 1 UNK1 0.0618 19 H2 3.2559 1.9695 -0.0181 H 1 UNK1 0.0629 20 H3 -0.8868 -0.5284 0.0080 H 1 UNK1 0.0624 21 H4 0.6791 -2.7752 -0.0214 H 1 UNK1 0.0636 22 H5 3.9714 -6.3891 -1.5389 H 1 UNK1 0.0733 23 H6 3.9044 -7.7103 -0.4015 H 1 UNK1 0.0733 24 H7 5.9066 -6.4014 0.0739 H 1 UNK1 0.0439 25 H8 4.7934 -6.1417 1.3720 H 1 UNK1 0.0439 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 16 ar 6 4 5 ar 7 5 6 ar 8 5 7 ar 9 7 8 ar 10 8 9 1 11 8 16 ar 12 9 14 1 13 9 10 2 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 2 19 1 17 1 20 2 18 1 21 3 19 1 22 6 20 1 23 7 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 @MOLECULE FDBD03241 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0370 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0111 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 0.1223 4 C3 -1.4133 -2.0590 0.1302 C.3 1 UNK1 0.0316 5 Br -3.2473 -2.7517 -0.0167 Br 1 UNK1 -0.0893 6 C4 -2.1583 0.0372 1.1598 C.1 1 UNK1 0.0815 7 N -2.7177 0.4778 2.0449 N.1 1 UNK1 -0.1951 8 Br1 -2.3352 -0.0165 -1.6557 Br 1 UNK1 -0.0674 9 C5 1.3623 2.0353 -0.0000 C.1 1 UNK1 0.0626 10 N1 2.4280 2.4285 -0.0081 N.1 1 UNK1 -0.1966 11 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0418 12 H1 -0.5362 1.8803 -0.8565 H 1 UNK1 0.0418 13 H2 0.5196 -0.3586 0.8689 H 1 UNK1 0.0298 14 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0298 15 H4 -1.0013 -2.3385 1.0773 H 1 UNK1 0.0406 16 H5 -0.8132 -2.4692 -0.6549 H 1 UNK1 0.0406 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 8 1 7 4 5 1 8 6 7 3 9 9 10 3 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 @MOLECULE FDBD03242 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK1 0.3420 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK1 -0.0541 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK1 -0.0541 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK1 -0.0541 5 N -0.7081 2.2712 1.2173 N.pl3 1 UNK1 0.0750 6 O -1.1525 1.4692 2.0190 O.2 1 UNK1 -0.1274 7 O1 -0.8338 3.4660 1.4176 O.2 1 UNK1 -0.1274 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 2 @MOLECULE FDBD03243 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0203 1.5027 0.0001 C.3 1 UNK1 0.0540 2 C1 0.0009 -0.0041 -0.0012 C.2 1 UNK1 0.3542 3 C2 -1.1612 -0.6684 0.1085 C.2 1 UNK1 0.0640 4 C3 -1.1551 -2.0901 0.1086 C.1 1 UNK1 -0.2025 5 O -2.1909 -2.7273 0.2059 O.3 1 UNK1 -0.7908 6 C4 0.1481 -2.7651 -0.0137 C.1 1 UNK1 0.0100 7 C5 0.2423 -4.1785 -0.0223 C.2 1 UNK1 -0.1059 8 O1 0.1864 -4.7842 -1.0729 O.3 1 UNK1 -0.8257 9 C6 0.4118 -4.9303 1.2727 C.3 1 UNK1 -0.0509 10 C7 1.2875 -1.9658 -0.1212 C.1 1 UNK1 0.4945 11 O2 2.5004 -2.5379 -0.2351 O.2 1 UNK1 -0.1403 12 O3 1.1765 -0.6331 -0.1169 O.2 1 UNK1 -0.1286 13 H 0.9789 1.8735 -0.0941 H 1 UNK1 0.0364 14 H1 -0.4456 1.8526 0.9175 H 1 UNK1 0.0364 15 H2 -0.6093 1.8518 -0.8221 H 1 UNK1 0.0364 16 H3 -2.0505 -0.1515 0.1920 H 1 UNK1 0.0783 17 H4 0.4401 -4.2365 2.0868 H 1 UNK1 0.0268 18 H5 1.3259 -5.4858 1.2456 H 1 UNK1 0.0268 19 H6 -0.4102 -5.6024 1.4052 H 1 UNK1 0.0268 @BOND 1 1 2 1 2 2 12 2 3 2 3 0 4 3 4 2 5 4 5 0 6 4 6 2 7 6 7 2 8 6 10 0 9 7 8 0 10 7 9 1 11 10 11 2 12 10 12 2 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBD03244 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0369 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0138 3 C2 0.0057 -0.6872 -1.2018 C.ar 1 UNK1 0.0459 4 C3 0.0244 -2.0684 -1.2148 C.ar 1 UNK1 -0.0338 5 C4 0.0396 -2.7740 -0.0132 C.ar 1 UNK1 0.0049 6 C5 0.0359 -2.0815 1.1960 C.ar 1 UNK1 -0.0338 7 C6 0.0229 -0.7002 1.1982 C.ar 1 UNK1 0.0459 8 Cl 0.0183 0.1639 2.7039 Cl 1 UNK1 -0.0832 9 C7 0.0593 -4.2572 -0.0214 C.ar 1 UNK1 0.0936 10 C8 0.0688 -4.9656 1.1845 C.ar 1 UNK1 -0.0289 11 C9 0.0871 -6.3481 1.1245 C.ar 1 UNK1 0.0034 12 C10 0.0950 -6.9488 -0.1332 C.ar 1 UNK1 0.2320 13 N 0.0849 -6.1986 -1.2237 N.ar 1 UNK1 -0.1112 14 N1 0.0624 -4.9163 -1.1721 N.ar 1 UNK1 -0.1458 15 O 0.1133 -8.3013 -0.2396 O.3 1 UNK1 -0.4914 16 Cl1 -0.0139 0.1932 -2.6979 Cl 1 UNK1 -0.0832 17 H -0.0184 1.8539 1.0210 H 1 UNK1 0.0278 18 H1 -0.8992 1.8503 -0.4880 H 1 UNK1 0.0278 19 H2 0.8479 1.8741 -0.4963 H 1 UNK1 0.0278 20 H3 0.0271 -2.5769 -2.1128 H 1 UNK1 0.0639 21 H4 0.0429 -2.5997 2.0884 H 1 UNK1 0.0639 22 H5 0.0624 -4.4726 2.0911 H 1 UNK1 0.0641 23 H6 0.0947 -6.9173 1.9853 H 1 UNK1 0.0672 24 H7 0.1204 -8.8319 0.5326 H 1 UNK1 0.2938 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 15 24 1 @MOLECULE FDBD03245 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0305 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0931 3 O 0.7043 -0.4851 1.1784 O.3 1 UNK1 -0.4337 4 C2 0.8120 -1.8180 1.3228 C.2 1 UNK1 0.5200 5 O1 0.3327 -2.5596 0.4895 O.2 1 UNK1 -0.2023 6 O2 1.4519 -2.3305 2.3926 O.3 1 UNK1 -0.3288 7 C3 1.5242 -3.6737 2.4769 C.2 1 UNK1 0.5200 8 O3 1.0253 -4.3639 1.6117 O.2 1 UNK1 -0.2023 9 O4 2.1492 -4.2495 3.5196 O.3 1 UNK1 -0.4337 10 C4 2.1886 -5.7007 3.5449 C.3 1 UNK1 0.0931 11 C5 2.9347 -6.1689 4.7960 C.3 1 UNK1 -0.0305 12 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0262 13 H1 0.9851 1.8962 0.0029 H 1 UNK1 0.0262 14 H2 -0.5196 1.8709 0.8907 H 1 UNK1 0.0262 15 H3 0.5030 -0.3492 -0.8783 H 1 UNK1 0.0696 16 H4 -1.0017 -0.3745 0.0095 H 1 UNK1 0.0696 17 H5 2.6946 -6.0590 2.6728 H 1 UNK1 0.0696 18 H6 1.1899 -6.0844 3.5607 H 1 UNK1 0.0696 19 H7 3.9334 -5.7852 4.7802 H 1 UNK1 0.0262 20 H8 2.9638 -7.2383 4.8147 H 1 UNK1 0.0262 21 H9 2.4287 -5.8106 5.6681 H 1 UNK1 0.0262 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 10 17 1 17 10 18 1 18 11 19 1 19 11 20 1 20 11 21 1 @MOLECULE FDBD03246 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.1404 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK1 -0.1059 3 C1 0.0079 -0.7710 -1.1048 C.2 1 UNK1 0.4000 4 O -0.0024 -0.3667 -2.2502 O.2 1 UNK1 -0.2179 5 C2 0.0294 -2.1839 -0.6893 C.3 1 UNK1 0.1558 6 C3 0.0354 -2.1913 0.6693 C.3 1 UNK1 0.1558 7 C4 0.0231 -0.7830 1.1003 C.2 1 UNK1 0.4000 8 O1 0.0242 -0.3911 2.2501 O.2 1 UNK1 -0.2179 9 S 0.0613 -3.7190 1.5437 S.3 1 UNK1 -0.1221 10 C5 0.0794 -5.2369 0.6524 C.3 1 UNK1 0.1558 11 C6 0.0733 -5.2295 -0.7061 C.3 1 UNK1 0.1558 12 C7 0.0923 -6.6378 -1.1372 C.2 1 UNK1 0.4000 13 O2 0.0937 -7.0296 -2.2871 O.2 1 UNK1 -0.2179 14 N1 0.1086 -7.4168 -0.0389 N.am 1 UNK1 -0.1059 15 C8 0.1303 -8.8816 -0.0470 C.3 1 UNK1 0.1404 16 C9 0.1021 -6.6498 1.0679 C.2 1 UNK1 0.4000 17 O3 0.1135 -7.0542 2.2133 O.2 1 UNK1 -0.2179 18 S1 0.0471 -3.7019 -1.5806 S.3 1 UNK1 -0.1221 19 H -0.0183 1.8119 1.0209 H 1 UNK1 0.0988 20 H1 -0.8984 1.8083 -0.4887 H 1 UNK1 0.0988 21 H2 0.8488 1.8321 -0.4960 H 1 UNK1 0.0988 22 H3 0.0300 -2.6087 -1.6713 H 1 UNK1 0.0576 23 H4 0.0264 -2.6267 1.6467 H 1 UNK1 0.0576 24 H5 0.0764 -4.8120 1.6344 H 1 UNK1 0.0576 25 H6 0.0617 -4.7940 -1.6834 H 1 UNK1 0.0576 26 H7 0.1311 -9.2327 -1.0578 H 1 UNK1 0.0988 27 H8 -0.7357 -9.2539 0.4593 H 1 UNK1 0.0988 28 H9 1.0114 -9.2280 0.4516 H 1 UNK1 0.0988 @BOND 1 1 2 1 2 2 7 am 3 2 3 am 4 3 4 2 5 3 5 1 6 5 18 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 2 11 9 10 1 12 10 16 1 13 10 11 1 14 11 12 1 15 11 18 1 16 12 13 2 17 12 14 am 18 14 15 1 19 14 16 am 20 16 17 2 21 1 19 1 22 1 20 1 23 1 21 1 24 5 22 1 25 6 23 1 26 10 24 1 27 11 25 1 28 15 26 1 29 15 27 1 30 15 28 1 @MOLECULE FDBD03247 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0547 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0119 3 S 0.8511 -0.5891 -1.4904 S.3 1 UNK1 -0.0042 4 S1 2.8045 -0.0741 -1.1416 S.O2 1 UNK1 0.0197 5 O 3.4491 -0.2773 -2.3915 O.2 1 UNK1 -0.1632 6 O1 2.7271 1.2197 -0.5590 O.2 1 UNK1 -0.1632 7 C2 3.3818 -1.2874 0.0771 C.3 1 UNK1 0.0741 8 C3 4.8451 -1.0057 0.4236 C.3 1 UNK1 -0.0448 9 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0238 10 H1 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0238 11 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0238 12 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0389 13 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0389 14 H5 3.2953 -2.2724 -0.3317 H 1 UNK1 0.0507 15 H6 2.7854 -1.2151 0.9625 H 1 UNK1 0.0507 16 H7 5.4416 -1.0780 -0.4618 H 1 UNK1 0.0246 17 H8 5.1856 -1.7214 1.1425 H 1 UNK1 0.0246 18 H9 4.9316 -0.0207 0.8324 H 1 UNK1 0.0246 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 2 6 4 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBD03248 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0004 2 N 0.0021 -0.0041 0.0020 N.pl3 1 UNK1 -0.3360 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK1 0.0004 4 C2 0.0000 -0.6936 -1.2074 C.ar 1 UNK1 0.0293 5 C3 0.0132 -2.0853 -1.2132 C.ar 1 UNK1 -0.0386 6 C4 0.0116 -2.7702 -2.4073 C.ar 1 UNK1 -0.0328 7 C5 -0.0037 -2.0663 -3.6150 C.ar 1 UNK1 0.0877 8 C6 -0.0173 -0.6684 -3.6055 C.ar 1 UNK1 -0.0328 9 C7 -0.0210 0.0103 -2.4079 C.ar 1 UNK1 -0.0386 10 N1 -0.0048 -2.7436 -4.8030 N.2 1 UNK1 -0.1324 11 N2 -0.0183 -2.1178 -5.8734 N.2 1 UNK1 -0.0464 12 S -0.0197 -2.9381 -7.3120 S.3 1 UNK1 0.0047 13 O 1.2362 -3.5971 -7.3994 O.2 1 UNK1 -0.3481 14 O1 -1.2631 -3.6224 -7.3826 O.2 1 UNK1 -0.3481 15 O2 -0.0377 -1.8983 -8.4234 O.3 1 UNK1 -0.2707 16 H -0.0130 1.8120 1.0208 H 1 UNK1 0.0428 17 H1 -0.9010 1.8082 -0.4840 H 1 UNK1 0.0428 18 H2 0.8461 1.8321 -0.5006 H 1 UNK1 0.0428 19 H3 0.0225 -0.0524 2.0836 H 1 UNK1 0.0428 20 H4 0.9065 -1.3468 1.3116 H 1 UNK1 0.0428 21 H5 -0.8406 -1.3705 1.3282 H 1 UNK1 0.0428 22 H6 0.0242 -2.6044 -0.3213 H 1 UNK1 0.0637 23 H7 0.0217 -3.8021 -2.4109 H 1 UNK1 0.0640 24 H8 -0.0246 -0.1458 -4.4954 H 1 UNK1 0.0640 25 H9 -0.0394 1.0421 -2.4002 H 1 UNK1 0.0637 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 11 2 12 11 12 1 13 12 13 2 14 12 14 2 15 12 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 8 24 1 25 9 25 1 @MOLECULE FDBD03249 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 0.0332 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.3040 3 O 1.0565 -0.5939 -0.0112 O.2 1 UNK1 -0.2512 4 O1 -1.1511 -0.6910 0.0093 O.3 1 UNK1 -0.4624 5 C2 -1.0555 -2.1398 0.0006 C.3 1 UNK1 0.1233 6 C3 -2.4612 -2.7438 0.0108 C.3 1 UNK1 0.1846 7 C4 -2.3614 -4.2660 0.1274 C.3 1 UNK1 0.1581 8 C5 -3.7375 -4.8698 0.0141 C.ar 1 UNK1 -0.0049 9 C6 -4.2740 -5.1385 -1.2312 C.ar 1 UNK1 -0.0550 10 C7 -5.5362 -5.6923 -1.3352 C.ar 1 UNK1 -0.0614 11 C8 -6.2618 -5.9780 -0.1938 C.ar 1 UNK1 -0.0617 12 C9 -5.7250 -5.7101 1.0516 C.ar 1 UNK1 -0.0614 13 C10 -4.4610 -5.1603 1.1556 C.ar 1 UNK1 -0.0550 14 O2 -1.5186 -4.7788 -0.9380 O.3 1 UNK1 -0.4543 15 C11 -0.8256 -5.8994 -0.6810 C.2 1 UNK1 0.3046 16 O3 -0.9202 -6.4340 0.3984 O.2 1 UNK1 -0.2511 17 C12 0.0702 -6.4906 -1.7388 C.3 1 UNK1 0.0333 18 N -3.1522 -2.3935 -1.2326 N.pl3 1 UNK1 0.0328 19 O4 -2.6903 -2.7411 -2.3047 O.2 1 UNK1 -0.1312 20 O5 -4.1885 -1.7547 -1.1942 O.2 1 UNK1 -0.1312 21 H 0.9854 1.8732 0.0027 H 1 UNK1 0.0342 22 H1 -0.5193 1.8478 0.8906 H 1 UNK1 0.0342 23 H2 -0.5359 1.8572 -0.8566 H 1 UNK1 0.0342 24 H3 -0.5204 -2.4671 0.8674 H 1 UNK1 0.0722 25 H4 -0.5371 -2.4577 -0.8798 H 1 UNK1 0.0722 26 H5 -3.0094 -2.3574 0.8445 H 1 UNK1 0.0670 27 H6 -1.9356 -4.5240 1.0745 H 1 UNK1 0.0810 28 H7 -3.7321 -4.9256 -2.0833 H 1 UNK1 0.0621 29 H8 -5.9369 -5.8925 -2.2649 H 1 UNK1 0.0618 30 H9 -7.2042 -6.3913 -0.2714 H 1 UNK1 0.0618 31 H10 -6.2679 -5.9206 1.9037 H 1 UNK1 0.0618 32 H11 -4.0574 -4.9667 2.0855 H 1 UNK1 0.0621 33 H12 0.0272 -5.8866 -2.6210 H 1 UNK1 0.0342 34 H13 -0.2572 -7.4828 -1.9696 H 1 UNK1 0.0342 35 H14 1.0767 -6.5222 -1.3769 H 1 UNK1 0.0342 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 2 18 15 17 1 19 18 19 2 20 18 20 2 21 1 21 1 22 1 22 1 23 1 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 7 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 12 31 1 32 13 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE FDBD03250 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0573 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0004 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK1 -0.0203 4 C3 -0.0771 -0.1029 -2.4745 C.ar 1 UNK1 -0.0469 5 C4 -1.0502 -0.9510 -2.9691 C.ar 1 UNK1 -0.0583 6 C5 -1.7797 -0.5890 -4.0861 C.ar 1 UNK1 -0.0578 7 C6 -1.5365 0.6213 -4.7082 C.ar 1 UNK1 -0.0420 8 C7 -0.5640 1.4698 -4.2130 C.ar 1 UNK1 -0.0578 9 C8 0.1626 1.1097 -3.0934 C.ar 1 UNK1 -0.0583 10 C9 -2.3311 1.0155 -5.9265 C.3 1 UNK1 -0.0127 11 C10 -3.8174 1.0761 -5.5683 C.3 1 UNK1 -0.0560 12 C11 -1.8678 2.3894 -6.4150 C.3 1 UNK1 -0.0560 13 C12 -2.1150 -0.0188 -7.0330 C.3 1 UNK1 -0.0560 14 C13 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0290 15 N -0.0103 -0.1391 2.4472 N.4 1 UNK1 0.2354 16 C14 -1.3026 -0.8348 2.4965 C.3 1 UNK1 -0.0319 17 C15 -2.1177 -0.3163 3.6834 C.3 1 UNK1 -0.0123 18 C16 -1.3364 -0.5591 4.9778 C.3 1 UNK1 -0.0434 19 C17 0.0247 0.1356 4.8811 C.3 1 UNK1 -0.0123 20 C18 0.7776 -0.3961 3.6594 C.3 1 UNK1 -0.0319 21 H -0.5362 1.8802 -0.8565 H 1 UNK1 0.0234 22 H1 0.9851 1.8962 0.0028 H 1 UNK1 0.0234 23 H2 -0.5195 1.8709 0.8907 H 1 UNK1 0.0234 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0353 25 H4 0.8099 -1.5630 -1.2205 H 1 UNK1 0.0318 26 H5 1.6921 -0.0573 -1.3088 H 1 UNK1 0.0318 27 H6 -1.2321 -1.8544 -2.5045 H 1 UNK1 0.0620 28 H7 -2.5059 -1.2223 -4.4556 H 1 UNK1 0.0621 29 H8 -0.3804 2.3721 -4.6791 H 1 UNK1 0.0621 30 H9 0.8839 1.7461 -2.7197 H 1 UNK1 0.0620 31 H10 -3.9686 1.7994 -4.7945 H 1 UNK1 0.0238 32 H11 -4.1414 0.1153 -5.2266 H 1 UNK1 0.0238 33 H12 -4.3816 1.3560 -6.4333 H 1 UNK1 0.0238 34 H13 -2.0190 3.1127 -5.6411 H 1 UNK1 0.0238 35 H14 -2.4320 2.6693 -7.2800 H 1 UNK1 0.0238 36 H15 -0.8284 2.3470 -6.6655 H 1 UNK1 0.0238 37 H16 -2.4390 -0.9796 -6.6913 H 1 UNK1 0.0238 38 H17 -1.0756 -0.0612 -7.2835 H 1 UNK1 0.0238 39 H18 -2.6792 0.2611 -7.8980 H 1 UNK1 0.0238 40 H19 1.7168 -0.0712 1.2796 H 1 UNK1 0.0817 41 H20 0.8329 -1.5759 1.1921 H 1 UNK1 0.0817 42 H21 -0.1977 0.8626 2.4046 H 1 UNK1 0.2033 43 H22 -1.1374 -1.8859 2.6095 H 1 UNK1 0.0814 44 H23 -1.8397 -0.6530 1.5891 H 1 UNK1 0.0814 45 H24 -3.0532 -0.8338 3.7280 H 1 UNK1 0.0317 46 H25 -2.2978 0.7317 3.5644 H 1 UNK1 0.0317 47 H26 -1.1928 -1.6102 5.1175 H 1 UNK1 0.0269 48 H27 -1.8838 -0.1642 5.8080 H 1 UNK1 0.0269 49 H28 0.5921 -0.0648 5.7659 H 1 UNK1 0.0317 50 H29 -0.1177 1.1915 4.7831 H 1 UNK1 0.0317 51 H30 1.7236 0.0977 3.5810 H 1 UNK1 0.0814 52 H31 0.9322 -1.4494 3.7670 H 1 UNK1 0.0814 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 1 13 10 12 1 14 10 13 1 15 14 15 1 16 15 20 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 20 51 1 53 20 52 1 @MOLECULE FDBD03251 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0143 1.2034 0.0087 C.2 1 UNK1 0.1071 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK1 -0.3047 3 H -0.9113 1.7077 -0.0698 H 1 UNK1 0.0988 4 H1 0.8686 1.7310 0.0929 H 1 UNK1 0.0988 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @MOLECULE FDBD03252 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0163 1.3487 0.0095 C.ar 1 UNK1 -0.0232 2 C1 1.3162 1.7818 -0.0009 C.ar 1 UNK1 -0.0133 3 C2 2.0987 0.6444 -0.0145 C.ar 1 UNK1 0.1666 4 C3 3.5113 0.6051 -0.0278 C.2 1 UNK1 0.1851 5 O 4.0890 -0.4630 -0.0391 O.2 1 UNK1 -0.2924 6 O1 1.2728 -0.4238 -0.0124 O.2 1 UNK1 -0.4603 7 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0927 8 H -0.8553 1.9495 0.0208 H 1 UNK1 0.0649 9 H1 1.6477 2.7591 0.0012 H 1 UNK1 0.0656 10 H2 4.0519 1.4841 -0.0279 H 1 UNK1 0.1114 11 H3 -0.8301 -0.6144 0.0066 H 1 UNK1 0.1029 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 4 1 5 3 6 ar 6 4 5 2 7 6 7 ar 8 1 8 1 9 2 9 1 10 4 10 1 11 7 11 1 @MOLECULE FDBD03253 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2849 1.3566 0.0775 C.2 1 UNK1 0.0911 2 C1 -0.1841 -0.0160 -0.0094 C.2 1 UNK1 0.1263 3 Cl 1.3557 -0.7554 -0.3196 Cl 1 UNK1 -0.0689 4 Cl1 -1.5970 -1.0046 0.1913 Cl 1 UNK1 -0.0689 5 C2 0.8549 2.1328 0.0808 C.2 1 UNK1 0.0911 6 C3 0.7537 3.5067 0.0165 C.2 1 UNK1 0.1263 7 Cl2 -0.7870 4.2507 -0.2775 Cl 1 UNK1 -0.0689 8 Cl3 2.1669 4.4921 0.2297 Cl 1 UNK1 -0.0689 9 Cl4 2.4171 1.3806 0.1657 Cl 1 UNK1 -0.0795 10 Cl5 -1.8469 2.1077 0.1755 Cl 1 UNK1 -0.0795 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 2 3 1 5 2 4 1 6 5 6 2 7 5 9 1 8 6 7 1 9 6 8 1 @MOLECULE FDBD03254 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK1 0.0382 2 N 0.0021 -0.0041 0.0020 N.2 1 UNK1 -0.2379 3 C1 0.5428 -0.6166 -0.9440 C.1 1 UNK1 0.0355 4 S 1.2148 -1.3779 -2.1197 S.2 1 UNK1 0.0203 5 H -0.5186 1.8058 0.8905 H 1 UNK1 0.0480 6 H1 -0.5353 1.8153 -0.8567 H 1 UNK1 0.0480 7 H2 0.9860 1.8312 0.0025 H 1 UNK1 0.0480 @BOND 1 1 2 1 2 2 3 2 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBD03255 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2863 -2.4586 2.2615 C.3 1 UNK1 -0.0175 2 C1 0.5919 -1.8697 1.0606 C.2 1 UNK1 0.1011 3 C2 -0.0627 -0.7214 1.1701 C.2 1 UNK1 -0.0288 4 C3 -0.2488 -0.1009 2.4979 C.ar 1 UNK1 -0.0231 5 C4 -0.2640 1.2896 2.6242 C.ar 1 UNK1 -0.0535 6 C5 -0.4381 1.8654 3.8638 C.ar 1 UNK1 -0.0468 7 C6 -0.5983 1.0632 4.9884 C.ar 1 UNK1 0.0225 8 C7 -0.5836 -0.3219 4.8657 C.ar 1 UNK1 -0.0468 9 C8 -0.4155 -0.9036 3.6280 C.ar 1 UNK1 -0.0535 10 S -0.8196 1.8034 6.5720 S.3 1 UNK1 -0.0104 11 C9 -0.9670 0.3178 7.5954 C.1 1 UNK1 0.1380 12 N -1.0595 -0.6146 8.2377 N.1 1 UNK1 -0.1834 13 N1 0.6405 -2.5729 -0.2413 N.pl3 1 UNK1 0.0521 14 O 0.0793 -2.0969 -1.2119 O.2 1 UNK1 -0.1265 15 O1 1.2416 -3.6274 -0.3418 O.2 1 UNK1 -0.1265 16 H 1.1440 -1.8171 3.1059 H 1 UNK1 0.0294 17 H1 2.3324 -2.5533 2.0577 H 1 UNK1 0.0294 18 H2 0.8755 -3.4236 2.4734 H 1 UNK1 0.0294 19 H3 -0.4420 -0.2613 0.3278 H 1 UNK1 0.0643 20 H4 -0.1450 1.8854 1.7900 H 1 UNK1 0.0624 21 H5 -0.4496 2.8930 3.9578 H 1 UNK1 0.0629 22 H6 -0.6987 -0.9148 5.7025 H 1 UNK1 0.0629 23 H7 -0.4128 -1.9315 3.5364 H 1 UNK1 0.0624 @BOND 1 1 2 1 2 2 3 2 3 2 13 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 1 13 11 12 3 14 13 14 2 15 13 15 2 16 1 16 1 17 1 17 1 18 1 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 9 23 1 @MOLECULE FDBD03256 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0978 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK1 -0.0280 4 O -1.3601 -0.5067 0.0123 O.3 1 UNK1 -0.4584 5 C3 -1.5799 -1.6903 -0.5921 C.2 1 UNK1 0.3395 6 O1 -0.6588 -2.2863 -1.1135 O.2 1 UNK1 -0.2450 7 C4 -2.9412 -2.2636 -0.6208 C.ar 1 UNK1 0.0619 8 C5 -3.1693 -3.4907 -1.2407 C.ar 1 UNK1 -0.0336 9 C6 -4.4564 -4.0244 -1.2627 C.ar 1 UNK1 0.0619 10 C7 -5.5089 -3.3267 -0.6641 C.ar 1 UNK1 -0.0175 11 C8 -5.2759 -2.1112 -0.0521 C.ar 1 UNK1 0.1277 12 C9 -4.0021 -1.5793 -0.0215 C.ar 1 UNK1 -0.0175 13 N -6.3959 -1.3775 0.5791 N.pl3 1 UNK1 0.0565 14 O2 -7.5198 -1.8463 0.5578 O.2 1 UNK1 -0.1261 15 O3 -6.1935 -0.3050 1.1197 O.2 1 UNK1 -0.1261 16 C10 -4.7078 -5.3245 -1.9179 C.2 1 UNK1 0.3395 17 O4 -3.7920 -5.9295 -2.4382 O.2 1 UNK1 -0.2450 18 O5 -5.9526 -5.8389 -1.9383 O.3 1 UNK1 -0.4584 19 C11 -6.1257 -7.1200 -2.5995 C.3 1 UNK1 0.0978 20 C12 -5.9266 -8.2483 -1.5855 C.3 1 UNK1 -0.0280 21 C13 -7.5361 -7.2047 -3.1863 C.3 1 UNK1 -0.0280 22 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0265 23 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0265 24 H2 -0.5362 1.8802 -0.8565 H 1 UNK1 0.0265 25 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0728 26 H4 0.2413 -0.1658 2.1218 H 1 UNK1 0.0265 27 H5 1.7459 -0.1405 1.2339 H 1 UNK1 0.0265 28 H6 0.7566 -1.5808 1.2356 H 1 UNK1 0.0265 29 H7 -2.3886 -4.0018 -1.6815 H 1 UNK1 0.0634 30 H8 -6.4625 -3.7209 -0.6795 H 1 UNK1 0.0648 31 H9 -3.8331 -0.6744 0.4450 H 1 UNK1 0.0648 32 H10 -5.4061 -7.2157 -3.3855 H 1 UNK1 0.0728 33 H11 -6.6462 -8.1525 -0.7995 H 1 UNK1 0.0265 34 H12 -4.9402 -8.1891 -1.1751 H 1 UNK1 0.0265 35 H13 -6.0541 -9.1923 -2.0728 H 1 UNK1 0.0265 36 H14 -8.2558 -7.1090 -2.4003 H 1 UNK1 0.0265 37 H15 -7.6636 -8.1487 -3.6736 H 1 UNK1 0.0265 38 H16 -7.6753 -6.4156 -3.8954 H 1 UNK1 0.0265 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 16 1 12 10 11 ar 13 11 12 ar 14 11 13 1 15 13 14 2 16 13 15 2 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 3 28 1 29 8 29 1 30 10 30 1 31 12 31 1 32 19 32 1 33 20 33 1 34 20 34 1 35 20 35 1 36 21 36 1 37 21 37 1 38 21 38 1 @MOLECULE FDBD03257 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0171 1.4101 0.0098 C.2 1 UNK1 0.1036 2 C1 1.1080 2.1261 0.0029 C.2 1 UNK1 0.0786 3 C2 2.4587 1.4627 -0.0183 C.3 1 UNK1 0.1904 4 C3 2.3759 0.1079 0.6903 C.3 1 UNK1 0.1952 5 C4 1.3124 -0.7493 -0.0038 C.3 1 UNK1 0.2162 6 C5 0.0021 -0.0041 0.0020 C.2 1 UNK1 0.2139 7 O -1.0429 -0.6214 0.0008 O.2 1 UNK1 -0.2878 8 Cl 1.8142 -1.0733 -1.7050 Cl 1 UNK1 -0.0889 9 Cl1 1.1236 -2.3095 0.8800 Cl 1 UNK1 -0.0889 10 Cl2 3.9745 -0.7208 0.5979 Cl 1 UNK1 -0.0937 11 Cl3 1.9195 0.3560 2.4168 Cl 1 UNK1 -0.0937 12 Cl4 2.9798 1.2161 -1.7266 Cl 1 UNK1 -0.0915 13 Cl5 3.6561 2.5112 0.8289 Cl 1 UNK1 -0.0915 14 Cl6 1.0126 3.8594 0.0181 Cl 1 UNK1 -0.0834 15 Cl7 -1.5444 2.2350 0.0362 Cl 1 UNK1 -0.0785 @BOND 1 1 6 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 8 1 14 5 9 1 15 6 7 2 @MOLECULE FDBD03258 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0559 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 -0.0533 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK1 -0.0531 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK1 -0.0531 6 C5 -2.8272 -4.1229 0.0069 C.3 1 UNK1 -0.0531 7 C6 -4.2626 -4.6525 0.0178 C.3 1 UNK1 -0.0531 8 C7 -4.2418 -6.1823 0.0094 C.3 1 UNK1 -0.0530 9 C8 -5.6772 -6.7119 0.0202 C.3 1 UNK1 -0.0526 10 C9 -5.6565 -8.2417 0.0118 C.3 1 UNK1 -0.0430 11 C10 -7.0918 -8.7713 0.0227 C.3 1 UNK1 0.0454 12 C11 -7.0714 -10.2782 0.0144 C.2 1 UNK1 0.3124 13 O -6.0170 -10.8680 0.0011 O.2 1 UNK1 -0.2504 14 O1 -8.2247 -10.9651 0.0217 O.3 1 UNK1 -0.4228 15 C12 -8.1352 -12.3219 0.0136 C.ar 1 UNK1 0.1710 16 C13 -8.0951 -13.0083 -1.1920 C.ar 1 UNK1 0.1044 17 C14 -8.0035 -14.3889 -1.1983 C.ar 1 UNK1 0.0826 18 C15 -7.9522 -15.0856 -0.0030 C.ar 1 UNK1 0.0806 19 C16 -7.9926 -14.4026 1.2006 C.ar 1 UNK1 0.0826 20 C17 -8.0779 -13.0216 1.2107 C.ar 1 UNK1 0.1044 21 Cl -8.1279 -12.1656 2.7202 Cl 1 UNK1 -0.0781 22 Cl1 -7.9287 -15.2788 2.6978 Cl 1 UNK1 -0.0804 23 Cl2 -7.8378 -16.8178 -0.0134 Cl 1 UNK1 -0.0804 24 Cl3 -7.9533 -15.2480 -2.7060 Cl 1 UNK1 -0.0804 25 Cl4 -8.1605 -12.1353 -2.6910 Cl 1 UNK1 -0.0781 26 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0230 27 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0230 28 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0230 29 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0263 30 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0263 31 H5 -1.9508 -0.1791 -0.8540 H 1 UNK1 0.0265 32 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.0265 33 H7 -0.8951 -2.4179 0.8714 H 1 UNK1 0.0265 34 H8 -0.9118 -2.4086 -0.8758 H 1 UNK1 0.0265 35 H9 -3.3654 -2.2387 -0.8516 H 1 UNK1 0.0265 36 H10 -3.3487 -2.2480 0.8956 H 1 UNK1 0.0265 37 H11 -2.3097 -4.4774 0.8737 H 1 UNK1 0.0265 38 H12 -2.3264 -4.4680 -0.8735 H 1 UNK1 0.0265 39 H13 -4.7801 -4.2981 -0.8491 H 1 UNK1 0.0265 40 H14 -4.7634 -4.3074 0.8981 H 1 UNK1 0.0265 41 H15 -3.7243 -6.5367 0.8763 H 1 UNK1 0.0265 42 H16 -3.7409 -6.5274 -0.8709 H 1 UNK1 0.0265 43 H17 -6.1947 -6.3574 -0.8467 H 1 UNK1 0.0265 44 H18 -6.1780 -6.3668 0.9005 H 1 UNK1 0.0265 45 H19 -5.1390 -8.5961 0.8786 H 1 UNK1 0.0270 46 H20 -5.1557 -8.5868 -0.8686 H 1 UNK1 0.0270 47 H21 -7.6093 -8.4168 -0.8441 H 1 UNK1 0.0378 48 H22 -7.5926 -8.4263 0.9031 H 1 UNK1 0.0378 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 14 15 1 15 15 20 ar 16 15 16 ar 17 16 17 ar 18 16 25 1 19 17 18 ar 20 17 24 1 21 18 19 ar 22 18 23 1 23 19 20 ar 24 19 22 1 25 20 21 1 26 1 26 1 27 1 27 1 28 1 28 1 29 2 29 1 30 2 30 1 31 3 31 1 32 3 32 1 33 4 33 1 34 4 34 1 35 5 35 1 36 5 36 1 37 6 37 1 38 6 38 1 39 7 39 1 40 7 40 1 41 8 41 1 42 8 42 1 43 9 43 1 44 9 44 1 45 10 45 1 46 10 46 1 47 11 47 1 48 11 48 1 @MOLECULE FDBD03259 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3790 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1686 2.0921 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3774 1.4262 -0.0134 C.ar 1 UNK1 -0.0539 4 C3 2.4023 0.0328 -0.0211 C.ar 1 UNK1 -0.0144 5 C4 1.2050 -0.6804 -0.0130 C.ar 1 UNK1 -0.0539 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0612 7 C6 3.6983 -0.6884 -0.0382 C.ar 1 UNK1 0.0236 8 C7 4.6788 -0.3433 -0.9656 C.ar 1 UNK1 -0.0505 9 C8 5.8830 -1.0174 -0.9776 C.ar 1 UNK1 -0.0610 10 C9 6.1207 -2.0358 -0.0713 C.ar 1 UNK1 -0.0583 11 C10 5.1548 -2.3865 0.8526 C.ar 1 UNK1 -0.0196 12 C11 3.9435 -1.7138 0.8799 C.ar 1 UNK1 0.1245 13 O 2.9931 -2.0576 1.7876 O.3 1 UNK1 -0.5062 14 H -0.9184 1.8808 0.0209 H 1 UNK1 0.0618 15 H1 1.1490 3.1239 0.0081 H 1 UNK1 0.0618 16 H2 3.2612 1.9591 -0.0193 H 1 UNK1 0.0624 17 H3 1.2179 -1.7123 -0.0182 H 1 UNK1 0.0624 18 H4 -0.8851 -0.5313 0.0076 H 1 UNK1 0.0618 19 H5 4.5049 0.4156 -1.6430 H 1 UNK1 0.0625 20 H6 6.6089 -0.7611 -1.6650 H 1 UNK1 0.0618 21 H7 7.0235 -2.5357 -0.0855 H 1 UNK1 0.0619 22 H8 5.3357 -3.1501 1.5229 H 1 UNK1 0.0654 23 H9 2.1747 -1.6016 1.8046 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 1 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 13 23 1 @MOLECULE FDBD03260 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0176 1.4497 0.0100 C.3 1 UNK1 0.1200 2 C1 1.4232 1.8950 -0.0014 C.ar 1 UNK1 0.0249 3 C2 2.1946 0.7284 -0.0150 C.ar 1 UNK1 0.0865 4 C3 3.5884 0.8269 -0.0282 C.ar 1 UNK1 0.0751 5 C4 4.1888 2.0719 -0.0276 C.ar 1 UNK1 0.0797 6 C5 3.4150 3.2206 -0.0141 C.ar 1 UNK1 0.0793 7 C6 2.0300 3.1290 -0.0009 C.ar 1 UNK1 0.0679 8 Cl 1.0644 4.5716 0.0155 Cl 1 UNK1 -0.0816 9 Cl1 4.1794 4.7792 -0.0129 Cl 1 UNK1 -0.0805 10 Cl2 5.9203 2.1964 -0.0434 Cl 1 UNK1 -0.0805 11 Cl3 4.5628 -0.6097 -0.0446 Cl 1 UNK1 -0.0811 12 C7 1.2781 -0.4246 -0.0124 C.2 1 UNK1 0.3414 13 O 1.6259 -1.5886 -0.0224 O.2 1 UNK1 -0.2449 14 O1 0.0021 -0.0041 0.0020 O.3 1 UNK1 -0.4563 15 H -0.5088 1.8083 0.8903 H 1 UNK1 0.0749 16 H1 -0.5495 1.8351 -0.8347 H 1 UNK1 0.0749 @BOND 1 1 14 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 11 1 9 5 6 ar 10 5 10 1 11 6 7 ar 12 6 9 1 13 7 8 1 14 12 13 2 15 12 14 1 16 1 15 1 17 1 16 1 @MOLECULE FDBD03261 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0216 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 -0.0238 3 C2 0.7173 -0.4974 -1.2578 C.3 1 UNK1 -0.0097 4 C3 0.7533 -2.0282 -1.2520 C.3 1 UNK1 -0.0432 5 C4 1.4554 -2.5095 0.0208 C.3 1 UNK1 -0.0123 6 C5 0.7188 -1.9579 1.2435 C.3 1 UNK1 -0.0317 7 N 0.7123 -0.4903 1.1918 N.4 1 UNK1 0.2373 8 C6 0.1355 0.0772 2.4178 C.3 1 UNK1 -0.0285 9 C7 -1.3472 -0.2906 2.5015 C.3 1 UNK1 0.0218 10 C8 -1.9480 0.3005 3.7785 C.3 1 UNK1 0.0976 11 O -3.3552 -0.0486 3.8579 O.3 1 UNK1 -0.4610 12 C9 -4.0366 0.3983 4.9308 C.2 1 UNK1 0.3392 13 O1 -3.4706 1.0614 5.7768 O.2 1 UNK1 -0.2450 14 C10 -5.4714 0.0821 5.0784 C.ar 1 UNK1 0.0605 15 C11 -6.1235 -0.6850 4.1101 C.ar 1 UNK1 -0.0463 16 C12 -7.4632 -0.9777 4.2532 C.ar 1 UNK1 -0.0412 17 C13 -8.1631 -0.5129 5.3544 C.ar 1 UNK1 0.0593 18 C14 -7.5224 0.2492 6.3187 C.ar 1 UNK1 0.0600 19 C15 -6.1802 0.5438 6.1893 C.ar 1 UNK1 -0.0280 20 Cl -8.4079 0.8285 7.6949 Cl 1 UNK1 -0.0820 21 Cl1 -9.8498 -0.8858 5.5272 Cl 1 UNK1 -0.0820 22 H -0.5187 1.8709 0.8912 H 1 UNK1 0.0284 23 H1 -0.5370 1.8802 -0.8560 H 1 UNK1 0.0284 24 H2 0.9851 1.8962 0.0019 H 1 UNK1 0.0284 25 H3 -1.0015 -0.3750 0.0100 H 1 UNK1 0.0848 26 H4 1.7170 -0.1163 -1.2738 H 1 UNK1 0.0320 27 H5 0.1933 -0.1542 -2.1253 H 1 UNK1 0.0320 28 H6 1.2889 -2.3770 -2.1101 H 1 UNK1 0.0269 29 H7 -0.2452 -2.4118 -1.2792 H 1 UNK1 0.0269 30 H8 2.4668 -2.1602 0.0251 H 1 UNK1 0.0317 31 H9 1.4497 -3.5791 0.0510 H 1 UNK1 0.0317 32 H10 1.2154 -2.2810 2.1345 H 1 UNK1 0.0814 33 H11 -0.2886 -2.3186 1.2451 H 1 UNK1 0.0814 34 H12 1.6808 -0.1771 1.1256 H 1 UNK1 0.2036 35 H13 0.2384 1.1421 2.4006 H 1 UNK1 0.0815 36 H14 0.6494 -0.3171 3.2695 H 1 UNK1 0.0815 37 H15 -1.4501 -1.3555 2.5187 H 1 UNK1 0.0350 38 H16 -1.8611 0.1037 1.6498 H 1 UNK1 0.0350 39 H17 -1.8451 1.3654 3.7613 H 1 UNK1 0.0699 40 H18 -1.4341 -0.0938 4.6302 H 1 UNK1 0.0699 41 H19 -5.6034 -1.0320 3.2891 H 1 UNK1 0.0626 42 H20 -7.9456 -1.5444 3.5382 H 1 UNK1 0.0633 43 H21 -5.7016 1.1040 6.9119 H 1 UNK1 0.0641 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 21 1 21 18 19 ar 22 18 20 1 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 15 41 1 43 16 42 1 44 19 43 1 @MOLECULE FDBD03262 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 0.0157 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0927 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK1 -0.4918 4 C2 -1.4982 -1.8470 0.0064 C.ar 1 UNK1 0.1205 5 C3 -0.3839 -2.6767 -0.0029 C.ar 1 UNK1 -0.0191 6 C4 -0.5422 -4.0454 -0.0082 C.ar 1 UNK1 -0.0434 7 C5 -1.8238 -4.5981 -0.0043 C.ar 1 UNK1 0.0649 8 C6 -2.9410 -3.7615 0.0050 C.ar 1 UNK1 -0.0434 9 C7 -2.7753 -2.3937 0.0157 C.ar 1 UNK1 -0.0191 10 C8 -1.9977 -6.0671 -0.0105 C.2 1 UNK1 0.3081 11 N -0.9535 -6.8468 -0.0197 N.2 1 UNK1 -0.0994 12 N1 -3.2640 -6.6111 -0.0066 N.pl3 1 UNK1 -0.2466 13 C9 1.4167 2.0553 -0.0004 C.3 1 UNK1 0.0927 14 O1 1.3973 3.4842 0.0074 O.3 1 UNK1 -0.4918 15 C10 2.5985 4.1170 -0.0006 C.ar 1 UNK1 0.1205 16 C11 3.7727 3.3747 -0.0216 C.ar 1 UNK1 -0.0191 17 C12 4.9935 4.0136 -0.0303 C.ar 1 UNK1 -0.0434 18 C13 5.0496 5.4082 -0.0180 C.ar 1 UNK1 0.0649 19 C14 3.8679 6.1507 0.0031 C.ar 1 UNK1 -0.0434 20 C15 2.6506 5.5053 0.0063 C.ar 1 UNK1 -0.0191 21 C16 6.3583 6.0976 -0.0268 C.2 1 UNK1 0.3081 22 N2 7.4607 5.4028 -0.0461 N.2 1 UNK1 -0.0994 23 N3 6.4118 7.4746 -0.0147 N.pl3 1 UNK1 -0.2466 24 H -0.5196 1.8709 0.8907 H 1 UNK1 0.0331 25 H1 -0.5362 1.8803 -0.8564 H 1 UNK1 0.0331 26 H2 0.5196 -0.3585 0.8688 H 1 UNK1 0.0697 27 H3 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0697 28 H4 0.5635 -2.2674 -0.0058 H 1 UNK1 0.0654 29 H5 0.2859 -4.6612 -0.0150 H 1 UNK1 0.0627 30 H6 -3.8900 -4.1669 0.0039 H 1 UNK1 0.0627 31 H7 -3.6009 -1.7746 0.0306 H 1 UNK1 0.0654 32 H8 -0.0490 -6.4581 -0.0225 H 1 UNK1 0.3633 33 H9 -4.0528 -6.0220 0.0004 H 1 UNK1 0.2884 34 H10 -3.3798 -7.5888 -0.0108 H 1 UNK1 0.2884 35 H11 1.9176 1.7102 -0.8807 H 1 UNK1 0.0697 36 H12 1.9342 1.7008 0.8665 H 1 UNK1 0.0697 37 H13 3.7305 2.3436 -0.0307 H 1 UNK1 0.0654 38 H14 5.8653 3.4616 -0.0459 H 1 UNK1 0.0627 39 H15 3.9059 7.1819 0.0163 H 1 UNK1 0.0627 40 H16 1.7765 6.0538 0.0138 H 1 UNK1 0.0654 41 H17 7.4225 4.4191 -0.0547 H 1 UNK1 0.3633 42 H18 5.5790 7.9995 -0.0001 H 1 UNK1 0.2884 43 H19 7.2828 7.9335 -0.0206 H 1 UNK1 0.2884 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 2 13 10 12 1 14 13 14 1 15 14 15 1 16 15 20 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 21 22 2 24 21 23 1 25 1 24 1 26 1 25 1 27 2 26 1 28 2 27 1 29 5 28 1 30 6 29 1 31 8 30 1 32 9 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 16 37 1 39 17 38 1 40 19 39 1 41 20 40 1 42 22 41 1 43 23 42 1 44 23 43 1 @MOLECULE FDBD03263 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0594 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0076 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK1 0.1949 4 N -1.4134 -1.9985 0.0048 N.am 1 UNK1 0.0938 5 C3 -1.4099 -2.6630 -1.1741 C.2 1 UNK1 0.4612 6 O -1.4230 -2.0664 -2.2351 O.2 1 UNK1 -0.2097 7 C4 -1.3893 -4.1314 -1.1255 C.ar 1 UNK1 0.1237 8 C5 -1.3836 -4.9071 -2.2839 C.ar 1 UNK1 -0.0293 9 C6 -1.3636 -6.2809 -2.1777 C.ar 1 UNK1 0.0144 10 C7 -1.3491 -6.8930 -0.9304 C.ar 1 UNK1 -0.0464 11 C8 -1.3543 -6.1511 0.2169 C.ar 1 UNK1 -0.0301 12 C9 -1.3744 -4.7561 0.1418 C.ar 1 UNK1 0.1380 13 N1 -1.3797 -3.9850 1.2560 N.2 1 UNK1 0.0387 14 C10 -1.3930 -2.6804 1.1845 C.2 1 UNK1 0.7080 15 O1 -1.3975 -1.9740 2.3350 O.2 1 UNK1 -0.2522 16 C11 -1.3873 -2.7195 3.5540 C.3 1 UNK1 0.1514 17 C12 -1.3944 -1.7550 4.7417 C.3 1 UNK1 -0.0162 18 C13 -1.3835 -2.5532 6.0470 C.3 1 UNK1 -0.0620 19 I -1.3556 -7.4566 -3.9117 I 1 UNK1 -0.0438 20 H 0.9851 1.8962 0.0028 H 1 UNK1 0.0232 21 H1 -0.5195 1.8709 0.8907 H 1 UNK1 0.0232 22 H2 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0232 23 H3 0.5196 -0.3586 0.8689 H 1 UNK1 0.0325 24 H4 0.5029 -0.3492 -0.8783 H 1 UNK1 0.0325 25 H5 -1.9508 -0.1791 -0.8539 H 1 UNK1 0.1067 26 H6 -1.9341 -0.1885 0.8932 H 1 UNK1 0.1067 27 H7 -1.3943 -4.4566 -3.2123 H 1 UNK1 0.0638 28 H8 -1.3342 -7.9231 -0.8697 H 1 UNK1 0.0629 29 H9 -1.3434 -6.6198 1.1363 H 1 UNK1 0.0641 30 H10 -0.5074 -3.3271 3.5932 H 1 UNK1 0.0752 31 H11 -2.2546 -3.3447 3.5970 H 1 UNK1 0.0752 32 H12 -2.2743 -1.1474 4.7025 H 1 UNK1 0.0297 33 H13 -0.5271 -1.1299 4.6987 H 1 UNK1 0.0297 34 H14 -2.2508 -3.1783 6.0900 H 1 UNK1 0.0231 35 H15 -1.3885 -1.8787 6.8776 H 1 UNK1 0.0231 36 H16 -0.5036 -3.1608 6.0862 H 1 UNK1 0.0231 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 14 1 5 4 5 am 6 5 6 2 7 5 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 19 1 13 10 11 ar 14 11 12 ar 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @MOLECULE FDBD03264 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3808 0.0096 C.ar 1 UNK1 -0.0611 2 C1 1.1617 2.1132 0.0023 C.ar 1 UNK1 -0.0568 3 C2 2.3651 1.4535 -0.0060 C.ar 1 UNK1 -0.0252 4 C3 3.7042 2.1345 -0.0769 C.3 1 UNK1 -0.0176 5 C4 4.7834 1.3004 0.6071 C.3 1 UNK1 0.0285 6 C5 4.7331 -0.1578 0.2205 C.2 1 UNK1 0.2201 7 O 5.7538 -0.7887 0.0438 O.2 1 UNK1 -0.2752 8 N 3.5252 -0.7432 0.0766 N.am 1 UNK1 -0.2706 9 C6 3.1355 -2.1429 0.0004 C.3 1 UNK1 0.0238 10 C7 1.5913 -2.1369 -0.0210 C.3 1 UNK1 -0.0097 11 C8 1.2107 -0.6747 -0.0035 C.ar 1 UNK1 -0.0242 12 C9 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0567 13 C10 2.3728 0.0572 0.0166 C.ar 1 UNK1 0.0427 14 H -0.9220 1.8760 0.0209 H 1 UNK1 0.0618 15 H1 1.1335 3.1448 0.0031 H 1 UNK1 0.0621 16 H2 3.6382 3.0858 0.4084 H 1 UNK1 0.0318 17 H3 3.9697 2.2542 -1.1065 H 1 UNK1 0.0318 18 H4 4.6539 1.3773 1.6664 H 1 UNK1 0.0362 19 H5 5.7319 1.6830 0.2927 H 1 UNK1 0.0362 20 H6 3.4962 -2.6791 0.8532 H 1 UNK1 0.0472 21 H7 3.5440 -2.6237 -0.8638 H 1 UNK1 0.0472 22 H8 1.2005 -2.6384 0.8396 H 1 UNK1 0.0329 23 H9 1.1972 -2.6466 -0.8753 H 1 UNK1 0.0329 24 H10 -0.8836 -0.5337 0.0004 H 1 UNK1 0.0621 @BOND 1 1 12 ar 2 1 2 ar 3 2 3 ar 4 3 13 ar 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 8 am 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 ar 15 11 13 ar 16 1 14 1 17 2 15 1 18 4 16 1 19 4 17 1 20 5 18 1 21 5 19 1 22 9 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 12 24 1 @MOLECULE FDBD03265 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3790 0.0096 C.ar 1 UNK1 -0.0617 2 C1 1.1686 2.0921 0.0021 C.ar 1 UNK1 -0.0612 3 C2 2.3774 1.4262 -0.0134 C.ar 1 UNK1 -0.0539 4 C3 2.4023 0.0328 -0.0211 C.ar 1 UNK1 -0.0144 5 C4 1.2050 -0.6804 -0.0130 C.ar 1 UNK1 -0.0539 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK1 -0.0612 7 C6 3.6983 -0.6884 -0.0382 C.ar 1 UNK1 0.0236 8 C7 4.6788 -0.3433 -0.9656 C.ar 1 UNK1 -0.0505 9 C8 5.8830 -1.0174 -0.9776 C.ar 1 UNK1 -0.0610 10 C9 6.1207 -2.0358 -0.0713 C.ar 1 UNK1 -0.0583 11 C10 5.1548 -2.3865 0.8526 C.ar 1 UNK1 -0.0196 12 C11 3.9435 -1.7138 0.8799 C.ar 1 UNK1 0.1245 13 O 2.9931 -2.0576 1.7876 O.3 1 UNK1 -0.5062 14 H -0.9184 1.8808 0.0209 H 1 UNK1 0.0618 15 H1 1.1490 3.1239 0.0081 H 1 UNK1 0.0618 16 H2 3.2612 1.9591 -0.0193 H 1 UNK1 0.0624 17 H3 1.2179 -1.7123 -0.0182 H 1 UNK1 0.0624 18 H4 -0.8851 -0.5313 0.0076 H 1 UNK1 0.0618 19 H5 4.5049 0.4156 -1.6430 H 1 UNK1 0.0625 20 H6 6.6089 -0.7611 -1.6650 H 1 UNK1 0.0618 21 H7 7.0235 -2.5357 -0.0855 H 1 UNK1 0.0619 22 H8 5.3357 -3.1501 1.5229 H 1 UNK1 0.0654 23 H9 2.1747 -1.6016 1.8046 H 1 UNK1 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 1 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 13 23 1 @MOLECULE FDBD03266 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3637 1.5515 -0.0236 C.3 1 UNK1 -0.0605 2 C1 0.3413 0.0232 -0.0909 C.3 1 UNK1 -0.0153 3 C2 0.8803 -0.5530 1.2199 C.3 1 UNK1 -0.0321 4 N 0.8588 -2.0205 1.1552 N.4 1 UNK1 0.2369 5 C3 1.8000 -2.5166 0.1423 C.3 1 UNK1 -0.0347 6 C4 3.1973 -1.9639 0.4303 C.3 1 UNK1 -0.0245 7 C5 1.1423 -2.6096 2.4707 C.3 1 UNK1 -0.0027 8 C6 0.7349 -4.0844 2.4676 C.3 1 UNK1 0.1247 9 C7 0.9159 -4.7053 3.8752 C.3 1 UNK1 0.0822 10 O -0.0525 -5.7816 3.8488 O.3 1 UNK1 -0.3458 11 C8 -1.1583 -5.2618 3.0922 C.3 1 UNK1 0.1708 12 C9 -1.7730 -6.3837 2.2540 C.3 1 UNK1 0.0017 13 C10 -2.9562 -5.8341 1.4546 C.3 1 UNK1 -0.0449 14 C11 -4.0066 -5.2758 2.4167 C.3 1 UNK1 -0.0358 15 C12 -3.3895 -4.1484 3.2469 C.3 1 UNK1 -0.0449 16 C13 -2.2074 -4.6949 4.0501 C.3 1 UNK1 0.0017 17 C14 -5.1918 -4.7307 1.6175 C.3 1 UNK1 -0.0349 18 C15 -5.8088 -5.8580 0.7872 C.3 1 UNK1 -0.0598 19 C16 -6.2422 -4.1723 2.5797 C.3 1 UNK1 -0.0598 20 C17 -4.7098 -3.6165 0.6862 C.3 1 UNK1 -0.0598 21 O1 -0.6809 -4.2214 2.2299 O.3 1 UNK1 -0.3379 22 H -0.0133 1.9544 -0.9404 H 1 UNK1 0.0232 23 H1 1.3684 1.8872 0.1271 H 1 UNK1 0.0232 24 H2 -0.2484 1.8817 0.7895 H 1 UNK1 0.0232 25 H3 0.9534 -0.3070 -0.9040 H 1 UNK1 0.0314 26 H4 -0.6635 -0.3125 -0.2416 H 1 UNK1 0.0314 27 H5 0.2682 -0.2228 2.0330 H 1 UNK1 0.0814 28 H6 1.8850 -0.2173 1.3706 H 1 UNK1 0.0814 29 H7 -0.0798 -2.3084 0.8786 H 1 UNK1 0.2034 30 H8 1.4823 -2.1953 -0.8276 H 1 UNK1 0.0812 31 H9 1.8261 -3.5858 0.1730 H 1 UNK1 0.0812 32 H10 3.1712 -0.8947 0.3996 H 1 UNK1 0.0281 33 H11 3.8828 -2.3253 -0.3075 H 1 UNK1 0.0281 34 H12 3.5150 -2.2852 1.4002 H 1 UNK1 0.0281 35 H13 0.5874 -2.0879 3.2222 H 1 UNK1 0.0841 36 H14 2.1886 -2.5291 2.6796 H 1 UNK1 0.0841 37 H15 1.3365 -4.5548 1.7181 H 1 UNK1 0.0674 38 H16 0.6912 -3.9974 4.6455 H 1 UNK1 0.0589 39 H17 1.9154 -5.0257 4.0831 H 1 UNK1 0.0589 40 H18 -2.1119 -7.1666 2.8998 H 1 UNK1 0.0317 41 H19 -1.0366 -6.7701 1.5807 H 1 UNK1 0.0317 42 H20 -3.3886 -6.6202 0.8716 H 1 UNK1 0.0270 43 H21 -2.6166 -5.0541 0.8057 H 1 UNK1 0.0270 44 H22 -4.3438 -6.0550 3.0679 H 1 UNK1 0.0306 45 H23 -4.1250 -3.7554 3.9173 H 1 UNK1 0.0270 46 H24 -3.0491 -3.3709 2.5954 H 1 UNK1 0.0270 47 H25 -1.7734 -3.9057 4.6277 H 1 UNK1 0.0317 48 H26 -2.5486 -5.4698 4.7043 H 1 UNK1 0.0317 49 H27 -6.1459 -6.6372 1.4384 H 1 UNK1 0.0235 50 H28 -5.0743 -6.2484 0.1142 H 1 UNK1 0.0235 51 H29 -6.6377 -5.4767 0.2283 H 1 UNK1 0.0235 52 H30 -6.5793 -4.9514 3.2310 H 1 UNK1 0.0235 53 H31 -7.0711 -3.7911 2.0207 H 1 UNK1 0.0235 54 H32 -5.8107 -3.3838 3.1603 H 1 UNK1 0.0235 55 H33 -3.9752 -4.0070 0.0133 H 1 UNK1 0.0235 56 H34 -4.2784 -2.8280 1.2668 H 1 UNK1 0.0235 57 H35 -5.5388 -3.2353 0.1272 H 1 UNK1 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 7 1 6 5 6 1 7 7 8 1 8 8 21 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 16 1 13 11 12 1 14 11 21 1 15 12 13 1 16 13 14 1 17 14 15 1 18 14 17 1 19 15 16 1 20 17 18 1 21 17 19 1 22 17 20 1 23 1 22 1 24 1 23 1 25 1 24 1 26 2 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 9 39 1 41 12 40 1 42 12 41 1 43 13 42 1 44 13 43 1 45 14 44 1 46 15 45 1 47 15 46 1 48 16 47 1 49 16 48 1 50 18 49 1 51 18 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 19 54 1 56 20 55 1 57 20 56 1 58 20 57 1 @MOLECULE FDBD03267 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1662 1.2942 0.2070 C.3 1 UNK1 -0.0653 2 C1 0.0830 -0.2151 0.2323 C.3 1 UNK1 -0.0559 3 C2 0.5354 -0.6807 -1.1532 C.3 1 UNK1 -0.0518 4 C3 0.7845 -2.1900 -1.1279 C.3 1 UNK1 -0.0332 5 C4 1.2370 -2.6556 -2.5133 C.3 1 UNK1 0.0709 6 S 1.5324 -4.4451 -2.4833 S.O2 1 UNK1 -0.0009 7 O 2.5752 -4.7631 -1.5718 O.2 1 UNK1 -0.1693 8 O1 0.3007 -5.1536 -2.4636 O.2 1 UNK1 -0.1693 9 C5 2.2152 -4.8046 -4.0673 C.ar 1 UNK1 0.1184 10 C6 1.4967 -5.5617 -4.9741 C.ar 1 UNK1 -0.0325 11 C7 2.0323 -5.8437 -6.2166 C.ar 1 UNK1 -0.0295 12 C8 3.2863 -5.3684 -6.5530 C.ar 1 UNK1 0.1285 13 C9 4.0041 -4.6108 -5.6469 C.ar 1 UNK1 0.0006 14 C10 3.4665 -4.3251 -4.4055 C.ar 1 UNK1 0.1530 15 N 4.2353 -3.5138 -3.4351 N.pl3 1 UNK1 0.0584 16 O2 5.3930 -3.2177 -3.6708 O.2 1 UNK1 -0.1261 17 O3 3.7101 -3.1423 -2.4008 O.2 1 UNK1 -0.1261 18 N1 3.8602 -5.6712 -7.8833 N.pl3 1 UNK1 0.0565 19 O4 3.2278 -6.3392 -8.6817 O.2 1 UNK1 -0.1261 20 O5 4.9649 -5.2525 -8.1796 O.2 1 UNK1 -0.1261 21 H -0.4826 1.6197 1.1759 H 1 UNK1 0.0230 22 H1 -0.9276 1.5180 -0.5107 H 1 UNK1 0.0230 23 H2 0.7373 1.8004 -0.0619 H 1 UNK1 0.0230 24 H3 -0.8205 -0.7213 0.5013 H 1 UNK1 0.0263 25 H4 0.8444 -0.4389 0.9500 H 1 UNK1 0.0263 26 H5 1.4389 -0.1746 -1.4221 H 1 UNK1 0.0266 27 H6 -0.2260 -0.4569 -1.8709 H 1 UNK1 0.0266 28 H7 -0.1191 -2.6961 -0.8590 H 1 UNK1 0.0281 29 H8 1.5458 -2.4138 -0.4102 H 1 UNK1 0.0281 30 H9 2.1405 -2.1494 -2.7822 H 1 UNK1 0.0504 31 H10 0.4756 -2.4318 -3.2310 H 1 UNK1 0.0504 32 H11 0.5605 -5.9162 -4.7232 H 1 UNK1 0.0638 33 H12 1.4962 -6.4091 -6.8933 H 1 UNK1 0.0641 34 H13 4.9413 -4.2584 -5.8969 H 1 UNK1 0.0664 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 2 8 6 9 1 9 9 14 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 12 18 1 15 13 14 ar 16 14 15 1 17 15 16 2 18 15 17 2 19 18 19 2 20 18 20 2 21 1 21 1 22 1 22 1 23 1 23 1 24 2 24 1 25 2 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 10 32 1 33 11 33 1 34 13 34 1 @MOLECULE FDBD03268 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK1 -0.0535 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK1 0.0257 3 S 0.8511 -0.5891 -1.4904 S.O 1 UNK1 0.0615 4 O 2.2415 -0.3163 -1.3821 O.2 1 UNK1 -0.2516 5 C2 0.7772 -2.3419 -1.3272 C.ar 1 UNK1 0.0958 6 C3 -0.2300 -3.1258 -1.8118 C.ar 1 UNK1 0.0942 7 C4 -1.3570 -2.5971 -2.5195 C.1 1 UNK1 0.1024 8 N -2.2510 -2.1776 -3.0809 N.1 1 UNK1 -0.1908 9 C5 -0.0647 -4.4840 -1.5579 C.ar 1 UNK1 0.0840 10 C6 1.0656 -4.7725 -0.8770 C.ar 1 UNK1 0.1095 11 C7 1.4781 -6.0870 -0.4867 C.1 1 UNK1 0.1079 12 N1 1.8054 -7.1299 -0.1770 N.1 1 UNK1 -0.1903 13 S1 1.9579 -3.2953 -0.5480 S.2 1 UNK1 -0.0664 14 Cl -1.2028 -5.6920 -2.0671 Cl 1 UNK1 -0.0803 15 H -0.5195 1.8709 0.8908 H 1 UNK1 0.0238 16 H1 -0.5362 1.8802 -0.8564 H 1 UNK1 0.0238 17 H2 0.9851 1.8962 0.0028 H 1 UNK1 0.0238 18 H3 -1.0017 -0.3745 0.0096 H 1 UNK1 0.0402 19 H4 0.5197 -0.3585 0.8688 H 1 UNK1 0.0402 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 13 ar 6 5 6 ar 7 6 7 1 8 6 9 ar 9 7 8 3 10 9 10 ar 11 9 14 1 12 10 11 1 13 10 13 ar 14 11 12 3 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 2 19 1 @MOLECULE FDBD03269 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK1 -0.0334 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK1 0.0225 3 C2 0.0057 -0.6801 -1.1967 C.ar 1 UNK1 -0.0525 4 C3 0.0248 -2.0642 -1.2180 C.ar 1 UNK1 -0.0600 5 C4 0.0404 -2.7677 -0.0335 C.ar 1 UNK1 -0.0414 6 C5 0.0369 -2.0899 1.1870 C.ar 1 UNK1 0.0918 7 C6 0.0231 -0.7056 1.2150 C.ar 1 UNK1 0.2337 8 N 0.0217 -0.1754 2.5021 N.ar 1 UNK1 -0.1176 9 C7 0.0112 1.0563 3.1257 C.ar 1 UNK1 0.2696 10 N1 0.0172 0.8383 4.4091 N.ar 1 UNK1 -0.2225 11 N2 0.0306 -0.4242 4.6414 N.ar 1 UNK1 -0.0970 12 C8 0.0338 -1.0851 3.4959 C.ar 1 UNK1 0.3701 13 S 0.0541 -2.7131 2.8327 S.2 1 UNK1 0.0096 14 H -0.0185 1.8539 1.0210 H 1 UNK1 0.0280 15 H1 -0.8992 1.8503 -0.4880 H 1 UNK1 0.0280 16 H2 0.8479 1.8741 -0.4962 H 1 UNK1 0.0280 17 H3 -0.0059 -0.1529 -2.0838 H 1 UNK1 0.0622 18 H4 0.0273 -2.5677 -2.1188 H 1 UNK1 0.0618 19 H5 0.0547 -3.7995 -0.0485 H 1 UNK1 0.0631 20 H6 0.0006 1.9778 2.6612 H 1 UNK1 0.1619 21 H7 0.0122 1.5392 5.1005 H 1 UNK1 0.1943 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 13 ar 8 6 7 ar 9 7 8 ar 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 4 18 1 21 5 19 1 22 9 20 1 23 10 21 1