@MOLECULE FDBD01939 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0143 1.2038 0.0087 C.1 1 UNK 0.1783 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK -0.2232 3 S -0.0354 2.7572 0.0172 S.2 1 UNK 0.0449 @BOND 1 1 2 2 2 1 3 2 @MOLECULE FDBD02194 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3615 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4222 10 C4 2.4670 -3.4469 -2.8042 C.ar 1 UNK 0.1780 11 C5 3.5773 -3.8492 -2.0740 C.ar 1 UNK 0.0866 12 C6 4.0656 -5.1346 -2.2133 C.ar 1 UNK -0.0213 13 C7 3.4486 -6.0198 -3.0798 C.ar 1 UNK 0.0447 14 C8 2.3423 -5.6203 -3.8079 C.ar 1 UNK -0.0094 15 C9 1.8476 -4.3376 -3.6676 C.ar 1 UNK 0.1709 16 N 0.6635 -3.9113 -4.4469 N.pl3 1 UNK 0.0601 17 O3 0.1249 -4.6912 -5.2119 O.2 1 UNK -0.1260 18 O4 0.2277 -2.7807 -4.3230 O.2 1 UNK -0.1260 19 Cl 4.0640 -7.6337 -3.2536 Cl 1 UNK -0.0834 20 Cl1 4.3516 -2.7385 -0.9875 Cl 1 UNK -0.0796 21 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 26 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 27 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 28 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 29 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 30 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 31 H10 4.8908 -5.4344 -1.6709 H 1 UNK 0.0648 32 H11 1.8860 -6.2808 -4.4564 H 1 UNK 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 FDBD02252 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2104 1.8798 -1.6380 C.3 1 UNK -0.0585 2 C1 0.3805 0.4544 -1.1086 C.3 1 UNK -0.0144 3 C2 -0.7325 -0.5261 -1.4839 C.3 1 UNK -0.0585 4 C3 1.8042 -0.0970 -1.0087 C.3 1 UNK -0.0019 5 C4 2.0033 -1.5644 -1.2881 C.2 1 UNK -0.0567 6 C5 2.7914 -1.9449 -2.2651 C.2 1 UNK 0.1170 7 C6 2.9905 -3.4123 -2.5445 C.3 1 UNK 0.4275 8 F 2.2377 -4.1661 -1.6377 F 1 UNK -0.1651 9 F1 2.5737 -3.6994 -3.8488 F 1 UNK -0.1651 10 F2 4.3451 -3.7337 -2.4065 F 1 UNK -0.1651 11 Cl 3.6050 -0.7581 -3.2363 Cl 1 UNK -0.0794 12 C7 1.0402 0.2835 0.2612 C.3 1 UNK 0.0689 13 C8 0.5449 -0.8379 1.1376 C.2 1 UNK 0.3129 14 O -0.6418 -1.0269 1.2638 O.2 1 UNK -0.2504 15 O1 1.4220 -1.6269 1.7779 O.3 1 UNK -0.4412 16 C9 0.8736 -2.6870 2.6048 C.3 1 UNK 0.2129 17 C10 0.7094 -3.9055 1.7954 C.1 1 UNK 0.1123 18 N 0.5827 -4.8458 1.1707 N.1 1 UNK -0.1923 19 C11 1.8123 -2.9673 3.7499 C.ar 1 UNK 0.0103 20 C12 3.1787 -2.8625 3.5647 C.ar 1 UNK -0.0538 21 C13 4.0425 -3.1186 4.6133 C.ar 1 UNK -0.0579 22 C14 3.5424 -3.4804 5.8493 C.ar 1 UNK -0.0193 23 C15 2.1720 -3.5862 6.0378 C.ar 1 UNK 0.1288 24 C16 1.3069 -3.3231 4.9851 C.ar 1 UNK -0.0116 25 O2 1.6775 -3.9420 7.2525 O.3 1 UNK -0.4560 26 C17 0.3282 -4.0145 7.3956 C.ar 1 UNK 0.1284 27 C18 -0.3650 -5.1109 6.9029 C.ar 1 UNK -0.0193 28 C19 -1.7367 -5.1821 7.0497 C.ar 1 UNK -0.0583 29 C20 -2.4190 -4.1619 7.6866 C.ar 1 UNK -0.0615 30 C21 -1.7307 -3.0681 8.1781 C.ar 1 UNK -0.0583 31 C22 -0.3582 -2.9950 8.0398 C.ar 1 UNK -0.0193 32 H -0.8292 2.1327 -1.6539 H 1 UNK 0.0235 33 H1 0.6078 1.9418 -2.6295 H 1 UNK 0.0235 34 H2 0.7336 2.5618 -1.0008 H 1 UNK 0.0235 35 H3 -1.6681 -0.0080 -1.5168 H 1 UNK 0.0235 36 H4 -0.7822 -1.3060 -0.7531 H 1 UNK 0.0235 37 H5 -0.5256 -0.9499 -2.4443 H 1 UNK 0.0235 38 H6 2.7506 0.1690 -1.4312 H 1 UNK 0.0357 39 H7 1.5196 -2.2699 -0.7108 H 1 UNK 0.0589 40 H8 1.2302 0.9261 1.0954 H 1 UNK 0.0425 41 H9 -0.0776 -2.3835 2.9894 H 1 UNK 0.0948 42 H10 3.5543 -2.5926 2.6421 H 1 UNK 0.0622 43 H11 5.0618 -3.0394 4.4727 H 1 UNK 0.0619 44 H12 4.1876 -3.6718 6.6316 H 1 UNK 0.0654 45 H13 0.2868 -3.3932 5.1250 H 1 UNK 0.0658 46 H14 0.1437 -5.8724 6.4272 H 1 UNK 0.0654 47 H15 -2.2527 -5.9974 6.6837 H 1 UNK 0.0619 48 H16 -3.4438 -4.2170 7.7953 H 1 UNK 0.0618 49 H17 -2.2428 -2.3056 8.6487 H 1 UNK 0.0619 50 H18 0.1562 -2.1829 8.4152 H 1 UNK 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 FDBD01927 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.0000 0.0000 0.0000 F 1 UNK -0.2669 2 H 0.0000 0.0000 0.0000 H 1 UNK 0.2669 @BOND 1 1 2 1 @MOLECULE FDBD02250 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2104 1.8798 -1.6380 C.3 1 UNK -0.0585 2 C1 0.3805 0.4544 -1.1086 C.3 1 UNK -0.0144 3 C2 -0.7325 -0.5261 -1.4839 C.3 1 UNK -0.0585 4 C3 1.8042 -0.0970 -1.0087 C.3 1 UNK -0.0019 5 C4 2.0033 -1.5644 -1.2881 C.2 1 UNK -0.0567 6 C5 2.7914 -1.9449 -2.2651 C.2 1 UNK 0.1170 7 C6 2.9905 -3.4123 -2.5445 C.3 1 UNK 0.4275 8 F 2.2377 -4.1661 -1.6377 F 1 UNK -0.1651 9 F1 2.5737 -3.6994 -3.8488 F 1 UNK -0.1651 10 F2 4.3451 -3.7337 -2.4065 F 1 UNK -0.1651 11 Cl 3.6050 -0.7581 -3.2363 Cl 1 UNK -0.0794 12 C7 1.0402 0.2835 0.2612 C.3 1 UNK 0.0689 13 C8 0.5449 -0.8379 1.1376 C.2 1 UNK 0.3129 14 O -0.6418 -1.0269 1.2638 O.2 1 UNK -0.2504 15 O1 1.4220 -1.6269 1.7779 O.3 1 UNK -0.4412 16 C9 0.8736 -2.6870 2.6048 C.3 1 UNK 0.2129 17 C10 0.7094 -3.9055 1.7954 C.1 1 UNK 0.1123 18 N 0.5827 -4.8458 1.1707 N.1 1 UNK -0.1923 19 C11 1.8123 -2.9673 3.7499 C.ar 1 UNK 0.0103 20 C12 3.1787 -2.8625 3.5647 C.ar 1 UNK -0.0538 21 C13 4.0425 -3.1186 4.6133 C.ar 1 UNK -0.0579 22 C14 3.5424 -3.4804 5.8493 C.ar 1 UNK -0.0193 23 C15 2.1720 -3.5862 6.0378 C.ar 1 UNK 0.1288 24 C16 1.3069 -3.3231 4.9851 C.ar 1 UNK -0.0116 25 O2 1.6775 -3.9420 7.2525 O.3 1 UNK -0.4560 26 C17 0.3282 -4.0145 7.3956 C.ar 1 UNK 0.1284 27 C18 -0.3650 -5.1109 6.9029 C.ar 1 UNK -0.0193 28 C19 -1.7367 -5.1821 7.0497 C.ar 1 UNK -0.0583 29 C20 -2.4190 -4.1619 7.6866 C.ar 1 UNK -0.0615 30 C21 -1.7307 -3.0681 8.1781 C.ar 1 UNK -0.0583 31 C22 -0.3582 -2.9950 8.0398 C.ar 1 UNK -0.0193 32 H -0.8292 2.1327 -1.6539 H 1 UNK 0.0235 33 H1 0.6078 1.9418 -2.6295 H 1 UNK 0.0235 34 H2 0.7336 2.5618 -1.0008 H 1 UNK 0.0235 35 H3 -1.6681 -0.0080 -1.5168 H 1 UNK 0.0235 36 H4 -0.7822 -1.3060 -0.7531 H 1 UNK 0.0235 37 H5 -0.5256 -0.9499 -2.4443 H 1 UNK 0.0235 38 H6 2.7506 0.1690 -1.4312 H 1 UNK 0.0357 39 H7 1.5196 -2.2699 -0.7108 H 1 UNK 0.0589 40 H8 1.2302 0.9261 1.0954 H 1 UNK 0.0425 41 H9 -0.0776 -2.3835 2.9894 H 1 UNK 0.0948 42 H10 3.5543 -2.5926 2.6421 H 1 UNK 0.0622 43 H11 5.0618 -3.0394 4.4727 H 1 UNK 0.0619 44 H12 4.1876 -3.6718 6.6316 H 1 UNK 0.0654 45 H13 0.2868 -3.3932 5.1250 H 1 UNK 0.0658 46 H14 0.1437 -5.8724 6.4272 H 1 UNK 0.0654 47 H15 -2.2527 -5.9974 6.6837 H 1 UNK 0.0619 48 H16 -3.4438 -4.2170 7.7953 H 1 UNK 0.0618 49 H17 -2.2428 -2.3056 8.6487 H 1 UNK 0.0619 50 H18 0.1562 -2.1829 8.4152 H 1 UNK 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 FDBD02061 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1111 1.5016 0.0233 C.3 1 UNK -0.0063 2 C1 -0.0231 -0.0027 0.0057 C.2 1 UNK 0.1081 3 C2 0.1238 -0.6815 1.1580 C.2 1 UNK -0.0023 4 C3 0.3389 0.0186 2.3694 C.2 1 UNK 0.0208 5 O 0.5044 1.2238 2.3543 O.co2 1 UNK -0.8007 6 O1 0.3602 -0.6508 3.5407 O.2 1 UNK -0.5047 7 C4 0.5822 0.1192 4.7239 C.3 1 UNK 0.1201 8 C5 -0.7608 0.5911 5.2848 C.3 1 UNK -0.0236 9 C6 1.2852 -0.7301 5.7514 C.ar 1 UNK -0.0077 10 C7 1.0045 -2.0807 5.8408 C.ar 1 UNK -0.0551 11 C8 1.6493 -2.8597 6.7833 C.ar 1 UNK -0.0614 12 C9 2.5751 -2.2882 7.6360 C.ar 1 UNK -0.0617 13 C10 2.8565 -0.9378 7.5460 C.ar 1 UNK -0.0614 14 C11 2.2148 -0.1597 6.6007 C.ar 1 UNK -0.0551 15 O2 -0.0915 -0.6682 -1.1645 O.2 1 UNK -0.4085 16 P -1.0387 -1.9692 -1.2112 P.3 1 UNK 0.5323 17 O3 -0.6417 -2.9073 -0.1375 O.2 1 UNK -0.2153 18 O4 -2.5713 -1.5252 -0.9963 O.3 1 UNK -0.2803 19 C12 -3.2498 -0.6218 -1.8711 C.3 1 UNK 0.0489 20 O5 -0.8853 -2.6938 -2.6407 O.3 1 UNK -0.2803 21 C13 -1.5183 -3.9355 -2.9558 C.3 1 UNK 0.0489 22 H -0.0388 1.8513 1.0319 H 1 UNK 0.0308 23 H1 -1.0469 1.8090 -0.3946 H 1 UNK 0.0308 24 H2 0.6899 1.9125 -0.5550 H 1 UNK 0.0308 25 H3 0.0797 -1.7126 1.1587 H 1 UNK 0.0671 26 H4 1.1885 0.9687 4.4881 H 1 UNK 0.0781 27 H5 -1.3671 -0.2584 5.5206 H 1 UNK 0.0269 28 H6 -1.2599 1.1941 4.5553 H 1 UNK 0.0269 29 H7 -0.5945 1.1676 6.1707 H 1 UNK 0.0269 30 H8 0.3136 -2.5074 5.2039 H 1 UNK 0.0621 31 H9 1.4395 -3.8679 6.8503 H 1 UNK 0.0618 32 H10 3.0562 -2.8697 8.3398 H 1 UNK 0.0618 33 H11 3.5456 -0.5106 8.1845 H 1 UNK 0.0618 34 H12 2.4298 0.8471 6.5290 H 1 UNK 0.0621 35 H13 -4.2531 -0.4788 -1.5278 H 1 UNK 0.0530 36 H14 -3.2660 -1.0282 -2.8608 H 1 UNK 0.0530 37 H15 -2.7384 0.3180 -1.8798 H 1 UNK 0.0530 38 H16 -1.2714 -4.2175 -3.9580 H 1 UNK 0.0530 39 H17 -2.5791 -3.8278 -2.8666 H 1 UNK 0.0530 40 H18 -1.1783 -4.6911 -2.2787 H 1 UNK 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 FDBD02031 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2382 1.2990 0.0572 C.3 1 UNK -0.0127 2 N 0.0480 -0.1576 0.0540 N.3 1 UNK -0.3038 3 C1 0.7169 -0.7784 1.2052 C.3 1 UNK -0.0127 4 C2 -1.3797 -0.5021 0.0259 C.3 1 UNK 0.0287 5 C3 -1.5399 -1.9852 -0.3141 C.3 1 UNK 0.0188 6 S -0.8078 -2.3148 -1.9363 S.3 1 UNK -0.0663 7 C4 -1.1250 -4.0428 -2.0698 C.2 1 UNK 0.2694 8 O -1.7004 -4.6266 -1.1714 O.2 1 UNK -0.2632 9 N1 -0.7298 -4.7177 -3.1675 N.am 1 UNK -0.3203 10 C5 -1.9986 -0.2235 1.3972 C.3 1 UNK 0.0188 11 S1 -1.9943 1.5592 1.7101 S.3 1 UNK -0.0663 12 C6 -2.7395 1.5914 3.3065 C.2 1 UNK 0.2694 13 O1 -3.0777 0.5525 3.8408 O.2 1 UNK -0.2632 14 N2 -2.9346 2.7673 3.9355 N.am 1 UNK -0.3203 15 H 1.2609 1.5326 -0.2387 H 1 UNK 0.0391 16 H1 -0.4572 1.7578 -0.6457 H 1 UNK 0.0391 17 H2 0.0519 1.6875 1.0585 H 1 UNK 0.0391 18 H3 0.3017 -0.3738 2.1282 H 1 UNK 0.0391 19 H4 0.5602 -1.8568 1.1783 H 1 UNK 0.0391 20 H5 1.7850 -0.5653 1.1631 H 1 UNK 0.0391 21 H6 -1.8841 0.1004 -0.7295 H 1 UNK 0.0479 22 H7 -1.0356 -2.5877 0.4413 H 1 UNK 0.0397 23 H8 -2.5993 -2.2408 -0.3349 H 1 UNK 0.0397 24 H9 -0.2708 -4.2521 -3.8840 H 1 UNK 0.1457 25 H10 -0.9044 -5.6690 -3.2409 H 1 UNK 0.1457 26 H11 -3.0239 -0.5931 1.4149 H 1 UNK 0.0397 27 H12 -1.4167 -0.7291 2.1679 H 1 UNK 0.0397 28 H13 -2.6648 3.5959 3.5094 H 1 UNK 0.1457 29 H14 -3.3448 2.7850 4.8143 H 1 UNK 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 FDBD02074 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0563 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.2865 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK 0.4859 5 O1 -3.1637 -2.2422 0.0202 O.2 1 UNK -0.2267 6 O2 -1.0847 -2.7528 -1.3170 O.3 1 UNK -0.2865 7 C2 -1.5265 -2.4250 -2.6359 C.3 1 UNK 0.0563 8 C3 -0.7437 -3.2535 -3.6566 C.3 1 UNK -0.0410 9 O3 -1.0596 -2.7669 1.3120 O.3 1 UNK -0.1858 10 P1 -1.5018 -2.8597 2.8573 P.3 1 UNK 0.4859 11 O4 -2.9460 -3.1723 2.9392 O.2 1 UNK -0.2267 12 O5 -0.6590 -4.0208 3.5879 O.3 1 UNK -0.2865 13 C4 -0.8942 -4.4200 4.9397 C.3 1 UNK 0.0563 14 C5 0.0764 -5.5412 5.3165 C.3 1 UNK -0.0410 15 O6 -1.2155 -1.4512 3.5828 O.3 1 UNK -0.2865 16 C6 0.0880 -0.8725 3.6722 C.3 1 UNK 0.0563 17 C7 0.0045 0.4593 4.4206 C.3 1 UNK -0.0410 18 H 0.9851 1.8962 0.0028 H 1 UNK 0.0252 19 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0563 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0563 23 H5 -1.3607 -1.3839 -2.8191 H 1 UNK 0.0563 24 H6 -2.5705 -2.6412 -2.7264 H 1 UNK 0.0563 25 H7 0.3003 -3.0373 -3.5661 H 1 UNK 0.0252 26 H8 -1.0745 -3.0081 -4.6441 H 1 UNK 0.0252 27 H9 -0.9095 -4.2946 -3.4734 H 1 UNK 0.0252 28 H10 -1.9002 -4.7710 5.0381 H 1 UNK 0.0563 29 H11 -0.7431 -3.5838 5.5900 H 1 UNK 0.0563 30 H12 -0.0748 -6.3773 4.6662 H 1 UNK 0.0252 31 H13 -0.0997 -5.8402 6.3287 H 1 UNK 0.0252 32 H14 1.0824 -5.1901 5.2182 H 1 UNK 0.0252 33 H15 0.4721 -0.7049 2.6877 H 1 UNK 0.0563 34 H16 0.7383 -1.5382 4.2003 H 1 UNK 0.0563 35 H17 -0.6458 1.1250 3.8926 H 1 UNK 0.0252 36 H18 0.9805 0.8926 4.4875 H 1 UNK 0.0252 37 H19 -0.3796 0.2917 5.4051 H 1 UNK 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 FDBD02182 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK -0.3050 6 C1 -2.7341 0.2674 -1.9458 C.3 1 UNK 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK -0.4246 8 C2 -0.6871 -2.6059 1.7089 C.ar 1 UNK 0.1493 9 C3 -1.7168 -2.6295 2.6377 C.ar 1 UNK 0.0013 10 C4 -1.4338 -2.8209 3.9773 C.ar 1 UNK 0.0576 11 C5 -0.1236 -2.9889 4.3918 C.ar 1 UNK 0.0333 12 C6 0.9046 -2.9653 3.4674 C.ar 1 UNK -0.0253 13 C7 0.6254 -2.7799 2.1261 C.ar 1 UNK 0.0841 14 Cl 1.9166 -2.7508 0.9660 Cl 1 UNK -0.0797 15 I 0.3021 -3.2787 6.4225 I 1 UNK -0.0423 16 Cl1 -2.7221 -2.8499 5.1406 Cl 1 UNK -0.0824 17 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 20 H3 -3.0907 0.0581 -2.9327 H 1 UNK 0.0529 21 H4 -2.0860 1.1184 -1.9737 H 1 UNK 0.0529 22 H5 -3.5642 0.4722 -1.3025 H 1 UNK 0.0529 23 H6 -2.6936 -2.5043 2.3290 H 1 UNK 0.0670 24 H7 1.8810 -3.0862 3.7790 H 1 UNK 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 FDBD02264 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK 0.0659 15 C10 2.4358 -0.7103 6.4666 C.ar 1 UNK 0.1706 16 C11 3.0384 -1.4533 7.4694 C.ar 1 UNK 0.1968 17 C12 4.3750 -1.8033 7.3639 C.ar 1 UNK 0.1991 18 C13 5.1080 -1.4099 6.2556 C.ar 1 UNK 0.1968 19 C14 4.5023 -0.6718 5.2511 C.ar 1 UNK 0.1706 20 F 5.2166 -0.2885 4.1703 F 1 UNK -0.2019 21 F1 6.4112 -1.7506 6.1517 F 1 UNK -0.1993 22 F2 4.9634 -2.5272 8.3412 F 1 UNK -0.1993 23 F3 2.3230 -1.8359 8.5497 F 1 UNK -0.1993 24 F4 1.1327 -0.3686 6.5695 F 1 UNK -0.2019 25 H -1.0194 1.8680 0.1730 H 1 UNK 0.0235 26 H1 0.3352 1.8925 -0.9305 H 1 UNK 0.0235 27 H2 0.6136 1.8868 0.7945 H 1 UNK 0.0235 28 H3 -2.1048 -0.0924 -0.3591 H 1 UNK 0.0235 29 H4 -1.3477 -1.6554 -0.1672 H 1 UNK 0.0235 30 H5 -1.1313 -0.7559 -1.6495 H 1 UNK 0.0235 31 H6 2.3016 -0.3873 -0.6047 H 1 UNK 0.0357 32 H7 0.8194 -2.7919 -0.6595 H 1 UNK 0.0598 33 H8 0.4269 -1.4700 1.8656 H 1 UNK 0.0425 34 H9 1.7371 1.0948 4.6920 H 1 UNK 0.0750 35 H10 3.2419 1.1193 3.8043 H 1 UNK 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 FDBD02146 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3621 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4065 8 C2 -1.0892 -2.5935 -1.4994 C.ar 1 UNK 0.2421 9 C3 -2.1389 -2.4841 -0.5952 C.ar 1 UNK 0.1042 10 C4 -3.4349 -2.6891 -1.0387 C.ar 1 UNK -0.0169 11 C5 -3.6356 -2.9978 -2.3775 C.ar 1 UNK 0.0793 12 C6 -2.5434 -3.0904 -3.2211 C.ar 1 UNK 0.1513 13 Cl -2.7843 -3.4759 -4.8965 Cl 1 UNK -0.0603 14 N -1.3199 -2.8839 -2.7687 N.ar 1 UNK -0.1983 15 Cl1 -5.2394 -3.2651 -2.9858 Cl 1 UNK -0.0804 16 Cl2 -1.8298 -2.0961 1.0684 Cl 1 UNK -0.0780 17 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 18 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 19 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 20 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 21 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 22 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 23 H6 -4.2332 -2.6141 -0.3889 H 1 UNK 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 FDBD01853 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5291 0.0104 C.3 1 UNK -0.0431 2 C1 1.4288 2.0195 -0.0007 C.3 1 UNK -0.0334 3 C2 2.1392 1.6137 1.2836 C.3 1 UNK 0.0339 4 C3 3.6539 1.7081 1.0816 C.3 1 UNK 0.0223 5 C4 4.0170 3.1178 0.6333 C.3 1 UNK -0.0386 6 C5 5.5240 3.3189 0.5853 C.3 1 UNK -0.0109 7 C6 6.2315 2.7813 1.8171 C.3 1 UNK 0.0013 8 N 5.3209 2.2784 2.8418 N.4 1 UNK 0.4029 9 O 6.1530 1.6185 3.8724 O.3 1 UNK -0.3396 10 C7 4.6051 3.3685 3.5035 C.3 1 UNK 0.0013 11 C8 3.8346 2.8161 4.7063 C.3 1 UNK -0.0109 12 C9 2.8340 1.7629 4.2275 C.3 1 UNK -0.0388 13 C10 3.5404 0.6895 3.4098 C.3 1 UNK 0.0194 14 C11 2.5336 -0.3152 2.8564 C.3 1 UNK 0.0229 15 N1 1.7912 0.2715 1.7264 N.am 1 UNK -0.2975 16 C12 0.8305 -0.4773 1.1627 C.2 1 UNK 0.2158 17 O1 0.6281 -1.5879 1.6097 O.2 1 UNK -0.2756 18 C13 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0242 19 C14 4.4164 1.2654 2.3090 C.3 1 UNK 0.0208 20 H -0.5149 1.8810 0.8907 H 1 UNK 0.0270 21 H1 -0.5438 1.8991 -0.8454 H 1 UNK 0.0270 22 H2 1.4386 3.0860 -0.0866 H 1 UNK 0.0283 23 H3 1.9375 1.5778 -0.8320 H 1 UNK 0.0283 24 H4 1.8163 2.2898 2.0475 H 1 UNK 0.0505 25 H5 3.9471 1.0289 0.3085 H 1 UNK 0.0374 26 H6 3.5946 3.8205 1.3208 H 1 UNK 0.0272 27 H7 3.6278 3.2665 -0.3522 H 1 UNK 0.0272 28 H8 5.7263 4.3666 0.5054 H 1 UNK 0.0317 29 H9 5.8936 2.7764 -0.2597 H 1 UNK 0.0317 30 H10 6.8167 3.5698 2.2422 H 1 UNK 0.0825 31 H11 6.8320 1.9551 1.4983 H 1 UNK 0.0825 32 H12 6.6456 0.8862 3.4700 H 1 UNK 0.2696 33 H13 3.9188 3.8148 2.8145 H 1 UNK 0.0825 34 H14 5.3058 4.1056 3.8362 H 1 UNK 0.0825 35 H15 3.3100 3.6129 5.1909 H 1 UNK 0.0317 36 H16 4.5203 2.3705 5.3964 H 1 UNK 0.0317 37 H17 2.0893 2.2346 3.6210 H 1 UNK 0.0272 38 H18 2.3787 1.3047 5.0806 H 1 UNK 0.0272 39 H19 4.2022 0.1751 4.0749 H 1 UNK 0.0371 40 H20 1.8443 -0.5856 3.6288 H 1 UNK 0.0469 41 H21 3.0599 -1.1815 2.5138 H 1 UNK 0.0469 42 H22 0.4310 -0.3540 -0.9137 H 1 UNK 0.0358 43 H23 -0.9947 -0.3842 0.0846 H 1 UNK 0.0358 44 H24 5.0236 0.4636 1.9437 H 1 UNK 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 FDBD02066 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2803 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.5324 4 O1 -0.9704 -2.3333 -0.0012 O.2 1 UNK -0.2153 5 O2 -2.1916 -0.5738 1.3345 O.3 1 UNK -0.2803 6 C1 -1.7256 -0.8664 2.6534 C.3 1 UNK 0.0489 7 O3 -2.2167 -0.5597 -1.2944 O.2 1 UNK -0.4067 8 C2 -1.6221 -0.9012 -2.4662 C.2 1 UNK 0.1283 9 C3 -0.6052 -1.6668 -2.8084 C.2 1 UNK 0.0641 10 C4 -0.6590 -1.4590 -4.2998 C.3 1 UNK 0.0260 11 C5 -1.2309 -2.6169 -5.0730 C.2 1 UNK -0.0789 12 C6 -2.5204 -2.5238 -5.2006 C.2 1 UNK -0.0866 13 C7 -3.0614 -1.2859 -4.5357 C.3 1 UNK -0.0241 14 C8 -1.8545 -0.5677 -3.9182 C.3 1 UNK 0.0328 15 Cl 0.4693 -2.6231 -1.8366 Cl 1 UNK -0.0842 16 H 0.9865 1.7952 0.0023 H 1 UNK 0.0530 17 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0530 18 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0530 19 H3 -2.4620 -0.5622 3.3675 H 1 UNK 0.0530 20 H4 -0.8132 -0.3378 2.8348 H 1 UNK 0.0530 21 H5 -1.5527 -1.9183 2.7454 H 1 UNK 0.0530 22 H6 0.2138 -1.2035 -4.8636 H 1 UNK 0.0408 23 H7 -0.6666 -3.3915 -5.4557 H 1 UNK 0.0575 24 H8 -3.1036 -3.2150 -5.6977 H 1 UNK 0.0569 25 H9 -3.7643 -1.5514 -3.7739 H 1 UNK 0.0314 26 H10 -3.5710 -0.6585 -5.2368 H 1 UNK 0.0314 27 H11 -1.9719 0.4650 -4.1727 H 1 UNK 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 FDBD01970 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0481 1.3243 0.0061 C.ar 1 UNK -0.0563 2 C1 1.1243 2.0577 -0.0215 C.ar 1 UNK -0.0255 3 C2 2.3470 1.4135 -0.0361 C.ar 1 UNK 0.1383 4 C3 2.3965 0.0150 -0.0229 C.ar 1 UNK 0.1073 5 C4 1.2053 -0.7190 0.0050 C.ar 1 UNK 0.1383 6 C5 -0.0085 -0.0582 0.0193 C.ar 1 UNK -0.0255 7 F 1.2418 -2.0695 0.0175 F 1 UNK -0.2046 8 C6 3.6963 -0.6812 -0.0388 C.2 1 UNK 0.2570 9 O 4.2506 -0.9575 1.0070 O.2 1 UNK -0.2695 10 N 4.2698 -1.0111 -1.2131 N.am 1 UNK -0.2357 11 C7 5.4578 -1.6474 -1.2276 C.2 1 UNK 0.3104 12 O1 6.0121 -1.9237 -0.1817 O.2 1 UNK -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK -0.2678 14 C8 7.3030 -2.5621 -2.4199 C.ar 1 UNK 0.0542 15 C9 7.7556 -3.2773 -1.3192 C.ar 1 UNK -0.0274 16 C10 9.0108 -3.8532 -1.3398 C.ar 1 UNK 0.0572 17 C11 9.8172 -3.7184 -2.4552 C.ar 1 UNK -0.0369 18 C12 9.3703 -3.0071 -3.5534 C.ar 1 UNK 0.0754 19 C13 8.1129 -2.4331 -3.5415 C.ar 1 UNK 0.0738 20 Cl 7.5518 -1.5405 -4.9207 Cl 1 UNK -0.0810 21 C14 10.2526 -2.8623 -4.7665 C.3 1 UNK 0.4188 22 F1 11.4631 -3.5277 -4.5449 F 1 UNK -0.1658 23 F2 9.6114 -3.4186 -5.8785 F 1 UNK -0.1658 24 F3 10.5024 -1.5061 -5.0023 F 1 UNK -0.1658 25 C15 9.5026 -4.6290 -0.1451 C.3 1 UNK 0.4175 26 F4 8.5192 -4.6257 0.8500 F 1 UNK -0.1659 27 F5 9.7766 -5.9471 -0.5256 F 1 UNK -0.1659 28 F6 10.6684 -4.0344 0.3494 F 1 UNK -0.1659 29 F7 3.4909 2.1317 -0.0636 F 1 UNK -0.2046 30 H -1.0000 1.8342 0.0219 H 1 UNK 0.0619 31 H1 1.0841 3.1369 -0.0321 H 1 UNK 0.0646 32 H2 -0.9288 -0.6230 0.0412 H 1 UNK 0.0646 33 H3 3.8274 -0.7906 -2.0477 H 1 UNK 0.1594 34 H4 5.5627 -1.8095 -3.2344 H 1 UNK 0.1564 35 H5 7.1268 -3.3829 -0.4474 H 1 UNK 0.0642 36 H6 10.7984 -4.1695 -2.4684 H 1 UNK 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 FDBD01952 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0272 2.1577 0.0139 C.3 1 UNK -0.0120 2 I 0.0021 -0.0041 0.0020 I 1 UNK -0.0891 3 H 0.8067 2.5288 -0.5445 H 1 UNK 0.0337 4 H1 0.0340 2.5097 1.0225 H 1 UNK 0.0337 5 H2 -0.9367 2.5045 -0.4304 H 1 UNK 0.0337 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD02001 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1074 -0.0009 -0.2588 C.3 1 UNK -0.0598 2 C1 0.2849 -1.5159 -0.1397 C.3 1 UNK -0.0144 3 C2 1.2044 -1.8303 1.0420 C.3 1 UNK -0.0277 4 C3 1.5875 -3.3376 1.0568 C.3 1 UNK -0.0464 5 C4 3.0676 -3.4059 1.5151 C.3 1 UNK -0.0193 6 C5 3.4487 -1.9692 1.8434 C.3 1 UNK 0.0933 7 C6 4.8632 -1.5487 1.5734 C.2 1 UNK -0.0310 8 C7 5.7791 -2.4594 1.2633 C.2 1 UNK -0.0167 9 C8 7.1655 -2.0514 1.0094 C.2 1 UNK 0.1598 10 O 7.9313 -2.7527 0.3820 O.2 1 UNK -0.2924 11 C9 7.5922 -0.7109 1.5692 C.3 1 UNK 0.0299 12 C10 7.7107 -0.8133 3.0909 C.3 1 UNK -0.0141 13 C11 8.0981 0.5524 3.6622 C.3 1 UNK 0.0817 14 C12 7.0268 1.5819 3.2973 C.3 1 UNK 0.0816 15 C13 6.9083 1.6792 1.7747 C.3 1 UNK -0.0178 16 C14 6.5295 0.3170 1.1858 C.3 1 UNK -0.0132 17 C15 6.4475 0.4444 -0.3366 C.3 1 UNK -0.0583 18 C16 5.1525 -0.0760 1.6906 C.3 1 UNK -0.0107 19 C17 4.0928 0.7834 1.0030 C.3 1 UNK -0.0453 20 C18 2.6645 0.3161 1.3222 C.3 1 UNK -0.0439 21 C19 2.5574 -1.1374 0.8757 C.3 1 UNK 0.0038 22 C20 3.0417 -1.2779 -0.5688 C.3 1 UNK -0.0564 23 O1 7.3915 2.8573 3.8288 O.3 1 UNK -0.3892 24 O2 9.3542 0.9584 3.1152 O.3 1 UNK -0.3892 25 O3 3.0984 -1.6715 3.1964 O.3 1 UNK -0.3837 26 C21 -1.0783 -2.1729 0.0859 C.3 1 UNK 0.0582 27 C22 -1.9979 -1.8584 -1.0958 C.3 1 UNK -0.0240 28 C23 -3.3972 -2.4090 -0.8137 C.3 1 UNK -0.0222 29 C24 -4.3168 -2.0945 -1.9955 C.3 1 UNK 0.0606 30 C25 -3.7588 -2.7448 -3.2630 C.3 1 UNK -0.0363 31 C26 -5.7161 -2.6450 -1.7134 C.3 1 UNK -0.0363 32 O4 -4.3897 -0.6792 -2.1788 O.3 1 UNK -0.3891 33 O5 -0.9126 -3.5879 0.1971 O.3 1 UNK -0.3915 34 H 1.0608 0.4586 -0.4166 H 1 UNK 0.0233 35 H1 -0.3270 0.3792 0.6421 H 1 UNK 0.0233 36 H2 -0.5357 0.2190 -1.0852 H 1 UNK 0.0233 37 H3 0.7193 -1.8960 -1.0406 H 1 UNK 0.0326 38 H4 0.6725 -1.5187 1.9166 H 1 UNK 0.0310 39 H5 1.4832 -3.7560 0.0776 H 1 UNK 0.0269 40 H6 0.9512 -3.8942 1.7126 H 1 UNK 0.0269 41 H7 3.6864 -3.7886 0.7305 H 1 UNK 0.0296 42 H8 3.1974 -4.0566 2.3546 H 1 UNK 0.0296 43 H9 5.5153 -3.4552 1.2009 H 1 UNK 0.0653 44 H10 8.5421 -0.4161 1.1745 H 1 UNK 0.0387 45 H11 8.4620 -1.5322 3.3431 H 1 UNK 0.0298 46 H12 6.7724 -1.1207 3.5031 H 1 UNK 0.0298 47 H13 8.1777 0.4833 4.7270 H 1 UNK 0.0619 48 H14 6.0868 1.2787 3.7090 H 1 UNK 0.0619 49 H15 7.8465 1.9923 1.3664 H 1 UNK 0.0297 50 H16 6.1474 2.3900 1.5283 H 1 UNK 0.0297 51 H17 7.4059 0.7214 -0.7235 H 1 UNK 0.0235 52 H18 5.7288 1.1943 -0.5936 H 1 UNK 0.0235 53 H19 6.1504 -0.4934 -0.7575 H 1 UNK 0.0235 54 H20 5.1266 0.1160 2.7429 H 1 UNK 0.0352 55 H21 4.2427 0.7329 -0.0552 H 1 UNK 0.0271 56 H22 4.1980 1.7845 1.3658 H 1 UNK 0.0271 57 H23 1.9550 0.9161 0.7917 H 1 UNK 0.0272 58 H24 2.4585 0.4091 2.3680 H 1 UNK 0.0272 59 H25 2.9630 -2.3006 -0.8735 H 1 UNK 0.0236 60 H26 4.0623 -0.9636 -0.6350 H 1 UNK 0.0236 61 H27 2.4385 -0.6678 -1.2082 H 1 UNK 0.0236 62 H28 8.2436 3.1316 3.4553 H 1 UNK 0.2099 63 H29 9.2815 1.0209 2.1499 H 1 UNK 0.2099 64 H30 2.1830 -1.9467 3.3614 H 1 UNK 0.2106 65 H31 -1.5127 -1.7928 0.9869 H 1 UNK 0.0596 66 H32 -1.6077 -2.3132 -1.9823 H 1 UNK 0.0291 67 H33 -2.0526 -0.7986 -1.2330 H 1 UNK 0.0291 68 H34 -3.7874 -1.9542 0.0728 H 1 UNK 0.0293 69 H35 -3.3425 -3.4688 -0.6764 H 1 UNK 0.0293 70 H36 -3.7042 -3.8046 -3.1258 H 1 UNK 0.0257 71 H37 -2.7801 -2.3598 -3.4602 H 1 UNK 0.0257 72 H38 -4.4018 -2.5248 -4.0895 H 1 UNK 0.0257 73 H39 -5.6615 -3.7048 -1.5762 H 1 UNK 0.0257 74 H40 -6.3592 -2.4251 -2.5398 H 1 UNK 0.0257 75 H41 -6.1063 -2.1902 -0.8269 H 1 UNK 0.0257 76 H42 -3.5025 -0.3302 -2.3577 H 1 UNK 0.2101 77 H43 -0.5188 -3.9325 -0.6197 H 1 UNK 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 FDBD02331 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0682 -1.6832 -0.0953 C.3 1 UNK -0.0598 2 C1 0.5407 -3.0279 -0.5999 C.3 1 UNK -0.0129 3 C2 -0.9622 -3.0511 -0.4902 C.ar 1 UNK 0.0481 4 C3 -1.5472 -3.5123 0.6838 C.ar 1 UNK 0.0139 5 C4 -0.6834 -3.9806 1.8264 C.3 1 UNK -0.0345 6 C5 -2.9243 -3.5392 0.7984 C.ar 1 UNK 0.1489 7 C6 -3.6896 -3.0889 -0.3015 C.ar 1 UNK 0.0466 8 C7 -5.0910 -3.0851 -0.2612 C.ar 1 UNK -0.0064 9 C8 -5.7962 -2.6417 -1.3450 C.ar 1 UNK 0.1321 10 C9 -5.1348 -2.1925 -2.4917 C.ar 1 UNK -0.0061 11 C10 -5.9391 -1.7090 -3.6709 C.3 1 UNK -0.0362 12 C11 -3.7765 -2.1849 -2.5589 C.ar 1 UNK -0.0292 13 C12 -3.0191 -2.6341 -1.4625 C.ar 1 UNK 0.0753 14 N -1.6820 -2.6305 -1.5029 N.ar 1 UNK -0.2511 15 O -7.1546 -2.6379 -1.3074 O.3 1 UNK -0.4557 16 C13 -7.7618 -2.9784 -0.1396 C.ar 1 UNK 0.1287 17 C14 -8.0371 -2.0041 0.8088 C.ar 1 UNK -0.0159 18 C15 -8.6539 -2.3500 1.9952 C.ar 1 UNK -0.0162 19 C16 -8.9977 -3.6716 2.2386 C.ar 1 UNK 0.1302 20 C17 -8.7220 -4.6459 1.2906 C.ar 1 UNK -0.0162 21 C18 -8.1112 -4.2991 0.1014 C.ar 1 UNK -0.0159 22 O1 -9.6045 -4.0122 3.4069 O.3 1 UNK -0.4057 23 C19 -9.9303 -5.3913 3.5907 C.3 1 UNK 0.5752 24 F -8.7612 -6.1578 3.5370 F 1 UNK -0.1328 25 F1 -10.5440 -5.5635 4.8361 F 1 UNK -0.1328 26 F2 -10.8046 -5.8028 2.5791 F 1 UNK -0.1328 27 O2 -3.5232 -3.9845 1.9317 O.3 1 UNK -0.3939 28 C20 -3.7776 -3.0716 2.8877 C.2 1 UNK 0.5154 29 O3 -3.4726 -1.9092 2.7138 O.2 1 UNK -0.2025 30 O4 -4.3697 -3.4472 4.0360 O.3 1 UNK -0.4368 31 C21 -4.6134 -2.4096 5.0220 C.3 1 UNK 0.0851 32 H 2.1352 -1.6667 -0.1732 H 1 UNK 0.0233 33 H1 0.7831 -1.5493 0.9273 H 1 UNK 0.0233 34 H2 0.6551 -0.8932 -0.6871 H 1 UNK 0.0233 35 H3 0.9538 -3.8179 -0.0081 H 1 UNK 0.0326 36 H4 0.8258 -3.1618 -1.6225 H 1 UNK 0.0326 37 H5 0.3476 -3.8867 1.5559 H 1 UNK 0.0279 38 H6 -0.9033 -5.0051 2.0432 H 1 UNK 0.0279 39 H7 -0.8811 -3.3826 2.6914 H 1 UNK 0.0279 40 H8 -5.5871 -3.4150 0.5815 H 1 UNK 0.0662 41 H9 -6.9825 -1.7842 -3.4459 H 1 UNK 0.0279 42 H10 -5.7145 -2.3107 -4.5267 H 1 UNK 0.0279 43 H11 -5.6914 -0.6887 -3.8773 H 1 UNK 0.0279 44 H12 -3.3027 -1.8503 -3.4125 H 1 UNK 0.0643 45 H13 -7.7810 -1.0209 0.6279 H 1 UNK 0.0655 46 H14 -8.8590 -1.6252 2.7006 H 1 UNK 0.0655 47 H15 -8.9733 -5.6299 1.4739 H 1 UNK 0.0655 48 H16 -7.9147 -5.0225 -0.6079 H 1 UNK 0.0655 49 H17 -5.0852 -2.8381 5.8815 H 1 UNK 0.0662 50 H18 -5.2512 -1.6605 4.6013 H 1 UNK 0.0662 51 H19 -3.6834 -1.9656 5.3099 H 1 UNK 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 FDBD02313 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0414 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0502 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3405 4 C2 0.7457 -1.8880 -1.2798 C.3 1 UNK 0.0756 5 N 1.4468 -2.2495 -2.5143 N.4 1 UNK 0.2676 6 C3 0.8580 -2.4496 -3.7292 C.3 1 UNK 0.0021 7 C4 -0.5832 -2.3409 -4.0288 C.3 1 UNK 0.0035 8 C5 -1.5236 -2.9107 -3.1673 C.3 1 UNK -0.0437 9 C6 -2.8686 -2.8057 -3.4529 C.3 1 UNK -0.0362 10 C7 -3.2878 -2.1370 -4.5911 C.3 1 UNK 0.0340 11 C8 -2.3604 -1.5702 -5.4496 C.3 1 UNK -0.0362 12 C9 -1.0128 -1.6628 -5.1721 C.3 1 UNK -0.0437 13 Cl -4.9828 -2.0092 -4.9435 Cl 1 UNK -0.1218 14 C10 1.8638 -2.7739 -4.6339 C.3 1 UNK 0.1068 15 C11 1.7004 -3.0653 -6.0264 C.1 1 UNK 0.0728 16 N1 1.5707 -3.2964 -7.1310 N.1 1 UNK -0.1960 17 C12 3.0841 -2.7597 -3.9078 C.3 1 UNK 0.0868 18 C13 2.7950 -2.4344 -2.6346 C.3 1 UNK 0.0929 19 C14 3.7977 -2.3038 -1.5172 C.3 1 UNK 0.4340 20 F 3.9501 -3.5402 -0.8805 F 1 UNK -0.1652 21 F1 5.0286 -1.8940 -2.0407 F 1 UNK -0.1652 22 F2 3.3452 -1.3560 -0.5930 F 1 UNK -0.1652 23 Br 4.8036 -3.1242 -4.6052 Br 1 UNK -0.0804 24 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 25 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 26 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 27 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0559 28 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0559 29 H5 -0.2430 -2.2967 -1.2984 H 1 UNK 0.1148 30 H6 1.2783 -2.2808 -0.4390 H 1 UNK 0.1148 31 H7 0.9559 -2.0248 -1.6489 H 1 UNK 0.2069 32 H8 -0.1872 -2.3741 -3.9456 H 1 UNK 0.0868 33 H9 0.1978 -3.0336 -4.2634 H 1 UNK 0.0356 34 H10 -1.3752 -2.4627 -2.2070 H 1 UNK 0.0270 35 H11 -1.3336 -3.9602 -3.2529 H 1 UNK 0.0270 36 H12 -3.3229 -2.3110 -2.6199 H 1 UNK 0.0279 37 H13 -3.1577 -3.8181 -3.6438 H 1 UNK 0.0279 38 H14 -2.2512 -2.1499 -4.3263 H 1 UNK 0.0465 39 H15 -2.5920 -0.5272 -5.5085 H 1 UNK 0.0279 40 H16 -2.4667 -2.1508 -6.3421 H 1 UNK 0.0279 41 H17 -0.5569 -2.1483 -6.0096 H 1 UNK 0.0270 42 H18 -0.7295 -0.6491 -4.9797 H 1 UNK 0.0270 43 H19 1.7416 -2.9918 -5.6743 H 1 UNK 0.0523 44 H20 4.0541 -2.9892 -4.2968 H 1 UNK 0.0491 45 H21 3.5112 -2.3017 -1.8508 H 1 UNK 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 FDBD01949 7 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0711 2 C1 1.2859 0.6234 -0.0069 C.3 1 UNK 0.0711 3 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3752 4 H -0.3140 1.9572 0.8893 H 1 UNK 0.0583 5 H1 -0.4571 2.1921 -0.5924 H 1 UNK 0.0583 6 H2 1.9113 0.5888 0.8606 H 1 UNK 0.0583 7 H3 2.1577 0.5842 -0.6261 H 1 UNK 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 FDBD02059 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2803 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.5321 4 O1 0.5271 -2.3081 -0.8849 O.2 1 UNK -0.2153 5 O2 -0.0469 -0.5233 -2.5749 O.3 1 UNK -0.2803 6 C1 -1.4173 -0.8321 -2.8366 C.3 1 UNK 0.0489 7 O3 2.2423 -0.4993 -1.2820 O.2 1 UNK -0.4092 8 C2 2.9657 -0.8517 -0.1875 C.2 1 UNK 0.1256 9 C3 4.2605 -0.6067 -0.1463 C.2 1 UNK 0.1411 10 Cl 5.0409 0.1663 -1.4906 Cl 1 UNK -0.0673 11 Cl1 5.1851 -1.0570 1.2523 Cl 1 UNK -0.0673 12 H -0.5181 1.7698 0.8903 H 1 UNK 0.0530 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0530 14 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0530 15 H3 -1.6725 -0.5120 -3.8252 H 1 UNK 0.0530 16 H4 -2.0386 -0.3272 -2.1267 H 1 UNK 0.0530 17 H5 -1.5670 -1.8883 -2.7539 H 1 UNK 0.0530 18 H6 2.5018 -1.3112 0.6117 H 1 UNK 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 FDBD02174 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3743 -1.7242 -5.0889 C.3 1 UNK -0.0645 2 C1 1.5682 -1.4199 -3.8246 C.3 1 UNK -0.0463 3 C2 1.7593 -2.5518 -2.8131 C.3 1 UNK 0.0054 4 S 0.8035 -2.1910 -1.3141 S.3 1 UNK -0.0283 5 P -1.1831 -2.6528 -1.8925 P.3 1 UNK 0.4426 6 O -2.1146 -2.2679 -0.8088 O.2 1 UNK -0.2333 7 O1 -1.5542 -1.8415 -3.2327 O.3 1 UNK -0.2914 8 C3 -1.6524 -0.4166 -3.2778 C.3 1 UNK 0.0558 9 C4 -2.0623 0.0221 -4.6851 C.3 1 UNK -0.0410 10 O2 -1.3073 -4.2338 -2.1706 O.3 1 UNK -0.4151 11 C5 -1.1175 -5.0058 -1.0678 C.ar 1 UNK 0.1490 12 C6 -2.1129 -5.1003 -0.1066 C.ar 1 UNK -0.0166 13 C7 -1.9184 -5.8852 1.0135 C.ar 1 UNK -0.0398 14 C8 -0.7313 -6.5772 1.1774 C.ar 1 UNK 0.0426 15 C9 0.2634 -6.4848 0.2203 C.ar 1 UNK -0.0215 16 C10 0.0705 -5.7049 -0.9049 C.ar 1 UNK 0.0844 17 Cl 1.3186 -5.5889 -2.1060 Cl 1 UNK -0.0797 18 Cl1 -0.4897 -7.5622 2.5863 Cl 1 UNK -0.0835 19 H 2.2406 -0.9326 -5.7963 H 1 UNK 0.0230 20 H1 2.0347 -2.6448 -5.5155 H 1 UNK 0.0230 21 H2 3.4114 -1.8080 -4.8391 H 1 UNK 0.0230 22 H3 0.5311 -1.3361 -4.0744 H 1 UNK 0.0271 23 H4 1.9079 -0.4993 -3.3980 H 1 UNK 0.0271 24 H5 2.7964 -2.6356 -2.5633 H 1 UNK 0.0382 25 H6 1.4197 -3.4724 -3.2397 H 1 UNK 0.0382 26 H7 -0.7043 0.0142 -3.0319 H 1 UNK 0.0563 27 H8 -2.3873 -0.0873 -2.5733 H 1 UNK 0.0563 28 H9 -1.3274 -0.3072 -5.3896 H 1 UNK 0.0252 29 H10 -2.1358 1.0890 -4.7189 H 1 UNK 0.0252 30 H11 -3.0104 -0.4087 -4.9310 H 1 UNK 0.0252 31 H12 -2.9985 -4.5845 -0.2281 H 1 UNK 0.0655 32 H13 -2.6591 -5.9555 1.7287 H 1 UNK 0.0633 33 H14 1.1497 -6.9982 0.3463 H 1 UNK 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 FDBD02026 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5282 0.0104 C.3 1 UNK -0.0281 2 C1 1.4059 2.0762 -0.0002 C.3 1 UNK 0.0104 3 N 2.0678 1.7684 -1.2720 N.pl3 1 UNK -0.3374 4 C2 2.1953 0.4210 -1.6450 C.2 1 UNK 0.0844 5 C3 3.3618 -0.0924 -2.0307 C.2 1 UNK 0.1173 6 N1 3.4516 -1.5197 -2.4160 N.pl3 1 UNK 0.0515 7 O 2.4584 -2.2239 -2.3799 O.2 1 UNK -0.1266 8 O1 4.5186 -1.9893 -2.7688 O.2 1 UNK -0.1266 9 S 0.7207 -0.5604 -1.5758 S.3 1 UNK -0.1088 10 C4 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0009 11 H -0.5220 1.8698 0.8907 H 1 UNK 0.0288 12 H1 -0.5319 1.8746 -0.8623 H 1 UNK 0.0288 13 H2 1.9594 1.6323 0.8007 H 1 UNK 0.0461 14 H3 1.3677 3.1387 0.1205 H 1 UNK 0.0461 15 H4 2.4135 2.4874 -1.8488 H 1 UNK 0.1466 16 H5 4.2033 0.5042 -2.0612 H 1 UNK 0.0904 17 H6 -0.9953 -0.3796 0.0971 H 1 UNK 0.0381 18 H7 0.5866 -0.3684 0.8209 H 1 UNK 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 FDBD01896 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6577 -0.7968 2.2800 C.3 1 UNK 0.0032 2 N 0.8228 -1.1221 1.1210 N.am 1 UNK -0.2839 3 C1 1.3708 -1.7121 0.0401 C.2 1 UNK 0.4054 4 O 2.5573 -1.9742 0.0271 O.2 1 UNK -0.2260 5 O1 0.6033 -2.0111 -1.0254 O.3 1 UNK -0.4101 6 C2 1.2343 -2.5181 -2.1177 C.ar 1 UNK 0.1514 7 C3 1.6394 -1.6733 -3.1405 C.ar 1 UNK -0.0177 8 C4 2.2804 -2.1907 -4.2496 C.ar 1 UNK -0.0582 9 C5 2.5186 -3.5498 -4.3411 C.ar 1 UNK -0.0602 10 C6 2.1162 -4.3946 -3.3235 C.ar 1 UNK -0.0398 11 C7 1.4794 -3.8813 -2.2088 C.ar 1 UNK 0.0833 12 Cl 0.9747 -4.9422 -0.9307 Cl 1 UNK -0.0797 13 H 2.1021 -1.7102 2.6755 H 1 UNK 0.0427 14 H1 2.4479 -0.1098 1.9773 H 1 UNK 0.0427 15 H2 1.0442 -0.3285 3.0497 H 1 UNK 0.0427 16 H3 -0.1243 -0.9129 1.1314 H 1 UNK 0.1517 17 H4 1.4535 -0.6118 -3.0702 H 1 UNK 0.0655 18 H5 2.5955 -1.5331 -5.0462 H 1 UNK 0.0619 19 H6 3.0195 -3.9520 -5.2092 H 1 UNK 0.0618 20 H7 2.3034 -5.4557 -3.3973 H 1 UNK 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 FDBD02242 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6249 2.4569 2.7393 C.3 1 UNK -0.0616 2 C1 -3.2805 1.0551 2.2320 C.3 1 UNK -0.0297 3 C2 -2.0603 0.5248 2.9875 C.3 1 UNK -0.0616 4 C3 -4.4701 0.1217 2.4654 C.3 1 UNK 0.0838 5 C4 -5.6720 0.6440 1.7213 C.ar 1 UNK -0.0334 6 C5 -5.6269 0.7829 0.3466 C.ar 1 UNK -0.0564 7 C6 -6.7289 1.2619 -0.3364 C.ar 1 UNK -0.0431 8 C7 -7.8773 1.6024 0.3559 C.ar 1 UNK 0.0410 9 C8 -7.9218 1.4633 1.7317 C.ar 1 UNK -0.0431 10 C9 -6.8211 0.9788 2.4130 C.ar 1 UNK -0.0564 11 Cl -9.2616 2.2047 -0.5012 Cl 1 UNK -0.0835 12 C10 -4.1310 -1.2590 1.9657 C.2 1 UNK 0.3164 13 O -4.7968 -1.7667 1.0947 O.2 1 UNK -0.2501 14 O1 -3.0891 -1.9247 2.4883 O.3 1 UNK -0.4410 15 C11 -2.8209 -3.2498 1.9587 C.3 1 UNK 0.2129 16 C12 -1.8952 -3.1448 0.8191 C.1 1 UNK 0.1123 17 N -1.1808 -3.0637 -0.0604 N.1 1 UNK -0.1923 18 C13 -2.1995 -4.1040 3.0336 C.ar 1 UNK 0.0103 19 C14 -1.3432 -3.5356 3.9588 C.ar 1 UNK -0.0538 20 C15 -0.7717 -4.3162 4.9464 C.ar 1 UNK -0.0579 21 C16 -1.0547 -5.6670 5.0111 C.ar 1 UNK -0.0193 22 C17 -1.9134 -6.2397 4.0841 C.ar 1 UNK 0.1288 23 C18 -2.4902 -5.4527 3.0972 C.ar 1 UNK -0.0116 24 O2 -2.1933 -7.5680 4.1455 O.3 1 UNK -0.4560 25 C19 -2.9521 -8.1066 3.1550 C.ar 1 UNK 0.1285 26 C20 -2.3484 -8.5968 2.0059 C.ar 1 UNK -0.0183 27 C21 -3.1215 -9.1438 1.0003 C.ar 1 UNK -0.0443 28 C22 -4.4968 -9.2026 1.1381 C.ar 1 UNK 0.0181 29 C23 -5.1009 -8.7145 2.2831 C.ar 1 UNK -0.0443 30 C24 -4.3311 -8.1723 3.2938 C.ar 1 UNK -0.0183 31 Br -5.5527 -9.9509 -0.2407 Br 1 UNK -0.0503 32 H -2.7929 3.1097 2.5761 H 1 UNK 0.0233 33 H1 -3.8444 2.4136 3.7857 H 1 UNK 0.0233 34 H2 -4.4783 2.8277 2.2109 H 1 UNK 0.0233 35 H3 -3.0610 1.0984 1.1856 H 1 UNK 0.0306 36 H4 -2.2798 0.4815 4.0339 H 1 UNK 0.0233 37 H5 -1.2283 1.1776 2.8243 H 1 UNK 0.0233 38 H6 -1.8194 -0.4555 2.6327 H 1 UNK 0.0233 39 H7 -4.6895 0.0784 3.5118 H 1 UNK 0.0465 40 H8 -4.7702 0.5289 -0.1698 H 1 UNK 0.0621 41 H9 -6.6951 1.3655 -1.3626 H 1 UNK 0.0632 42 H10 -8.7766 1.7212 2.2491 H 1 UNK 0.0632 43 H11 -6.8571 0.8670 3.4383 H 1 UNK 0.0621 44 H12 -3.7374 -3.6962 1.6336 H 1 UNK 0.0948 45 H13 -1.1304 -2.5269 3.9119 H 1 UNK 0.0622 46 H14 -0.1332 -3.8896 5.6358 H 1 UNK 0.0619 47 H15 -0.6277 -6.2494 5.7483 H 1 UNK 0.0654 48 H16 -3.1357 -5.8748 2.4115 H 1 UNK 0.0658 49 H17 -1.3225 -8.5528 1.9026 H 1 UNK 0.0655 50 H18 -2.6728 -9.5089 0.1456 H 1 UNK 0.0630 51 H19 -6.1273 -8.7555 2.3821 H 1 UNK 0.0630 52 H20 -4.7813 -7.8164 4.1515 H 1 UNK 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 FDBD01875 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1412 1.4425 0.8147 C.3 1 UNK 0.0033 2 N -1.0125 -0.0151 0.7439 N.am 1 UNK -0.2824 3 C1 -0.1983 -0.6621 1.6012 C.2 1 UNK 0.4258 4 O 0.4292 -0.0364 2.4328 O.2 1 UNK -0.2241 5 O1 -0.0800 -2.0016 1.5362 O.3 1 UNK -0.2979 6 N1 0.6706 -2.5300 2.3368 N.2 1 UNK -0.0611 7 C2 0.8286 -3.8201 2.3259 C.2 1 UNK 0.1980 8 C3 1.8539 -4.4486 3.1928 C.2 1 UNK 0.2742 9 O2 1.9130 -5.6587 3.2844 O.2 1 UNK -0.2676 10 N2 2.7204 -3.6777 3.8793 N.am 1 UNK -0.3019 11 C4 3.7643 -4.2994 4.6979 C.3 1 UNK 0.0032 12 C5 2.6185 -2.2181 3.8069 C.3 1 UNK 0.0032 13 S -0.1759 -4.8220 1.2810 S.3 1 UNK -0.1010 14 C6 -1.2780 -3.5585 0.5990 C.3 1 UNK -0.0118 15 H -0.1665 1.9018 0.6495 H 1 UNK 0.0427 16 H1 -1.8379 1.7834 0.0488 H 1 UNK 0.0427 17 H2 -1.5149 1.7270 1.7983 H 1 UNK 0.0427 18 H3 -1.5133 -0.5145 0.0801 H 1 UNK 0.1517 19 H4 4.6589 -4.4492 4.0935 H 1 UNK 0.0428 20 H5 3.9999 -3.6499 5.5409 H 1 UNK 0.0428 21 H6 3.4107 -5.2616 5.0683 H 1 UNK 0.0428 22 H7 1.8755 -1.8697 4.5244 H 1 UNK 0.0428 23 H8 3.5860 -1.7742 4.0413 H 1 UNK 0.0428 24 H9 2.3180 -1.9243 2.8012 H 1 UNK 0.0428 25 H10 -1.9838 -4.0247 -0.0884 H 1 UNK 0.0344 26 H11 -1.8247 -3.0772 1.4100 H 1 UNK 0.0344 27 H12 -0.6893 -2.8127 0.0650 H 1 UNK 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 FDBD02209 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0120 3 N 0.7106 -0.4894 1.1889 N.pl3 1 UNK -0.3001 4 C2 -0.0276 -0.7504 2.4271 C.3 1 UNK 0.0120 5 C3 -0.5106 -2.2021 2.4365 C.3 1 UNK -0.0493 6 C4 2.0774 -0.7013 1.1404 C.ar 1 UNK 0.2211 7 N1 2.7011 -1.1455 2.2217 N.ar 1 UNK -0.2194 8 C5 4.0080 -1.3599 2.2128 C.ar 1 UNK 0.0469 9 C6 4.7054 -1.8658 3.4492 C.3 1 UNK -0.0221 10 C7 4.7252 -1.1149 1.0566 C.ar 1 UNK 0.0215 11 C8 4.0409 -0.6480 -0.0645 C.ar 1 UNK 0.2283 12 N2 2.7289 -0.4600 0.0126 N.ar 1 UNK -0.1790 13 O 4.7047 -0.3944 -1.2183 O.3 1 UNK -0.3946 14 P 4.7957 -1.6574 -2.2127 P.3 1 UNK 0.4623 15 O1 5.1656 -2.8659 -1.4426 O.2 1 UNK -0.2281 16 N3 3.3029 -1.8982 -2.9517 N.3 1 UNK -0.2150 17 C9 2.9025 -0.7164 -3.7269 C.3 1 UNK -0.0044 18 O2 5.9122 -1.3753 -3.3377 O.3 1 UNK -0.2903 19 C10 6.3782 -2.3799 -4.2409 C.3 1 UNK 0.0479 20 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0245 21 H1 0.9851 1.8962 0.0029 H 1 UNK 0.0245 22 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0245 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0462 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0462 25 H5 -0.8704 -0.0937 2.4851 H 1 UNK 0.0462 26 H6 0.6138 -0.5825 3.2669 H 1 UNK 0.0462 27 H7 -1.1520 -2.3700 1.5967 H 1 UNK 0.0245 28 H8 -1.0498 -2.3927 3.3408 H 1 UNK 0.0245 29 H9 0.3322 -2.8588 2.3785 H 1 UNK 0.0245 30 H10 3.9903 -1.9943 4.2347 H 1 UNK 0.0293 31 H11 5.4476 -1.1582 3.7548 H 1 UNK 0.0293 32 H12 5.1735 -2.8041 3.2360 H 1 UNK 0.0293 33 H13 5.7443 -1.2741 1.0242 H 1 UNK 0.0689 34 H14 2.6010 -2.0800 -2.2343 H 1 UNK 0.1343 35 H15 3.6350 -0.5200 -4.4817 H 1 UNK 0.0394 36 H16 2.8266 0.1288 -3.0751 H 1 UNK 0.0394 37 H17 1.9543 -0.8971 -4.1885 H 1 UNK 0.0394 38 H18 7.1151 -1.9593 -4.8928 H 1 UNK 0.0529 39 H19 5.5571 -2.7471 -4.8205 H 1 UNK 0.0529 40 H20 6.8113 -3.1855 -3.6857 H 1 UNK 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 FDBD02274 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7406 1.3581 -7.5479 C.1 1 UNK -0.1176 2 C1 1.2226 1.9563 -6.6807 C.1 1 UNK -0.0863 3 C2 0.5733 2.7064 -5.5933 C.3 1 UNK 0.0781 4 N 0.9639 2.1327 -4.3031 N.am 1 UNK -0.2652 5 C3 0.2771 1.0504 -3.5771 C.3 1 UNK 0.0941 6 C4 1.1133 0.8749 -2.3250 C.2 1 UNK 0.2430 7 O 0.9252 0.0865 -1.4234 O.2 1 UNK -0.2733 8 N1 2.1095 1.7772 -2.4227 N.am 1 UNK -0.1897 9 C5 3.1612 1.9541 -1.4182 C.3 1 UNK 0.1693 10 O1 4.1121 0.8611 -1.5154 O.3 1 UNK -0.4444 11 C6 5.0358 0.9416 -2.4859 C.2 1 UNK 0.3128 12 O2 5.0494 1.8937 -3.2297 O.2 1 UNK -0.2504 13 C7 6.0560 -0.1557 -2.6480 C.3 1 UNK 0.0689 14 C8 6.6265 -0.3888 -4.0484 C.3 1 UNK -0.0033 15 C9 8.0709 -0.8063 -4.1508 C.2 1 UNK -0.0809 16 C10 8.6571 -0.8555 -5.3213 C.2 1 UNK -0.0793 17 C11 7.8870 -0.4947 -6.5654 C.3 1 UNK -0.0440 18 C12 10.1014 -1.2730 -5.4236 C.3 1 UNK -0.0440 19 C13 5.6414 -1.3936 -3.4458 C.3 1 UNK -0.0144 20 C14 6.1987 -2.7449 -2.9937 C.3 1 UNK -0.0585 21 C15 4.2230 -1.4227 -4.0185 C.3 1 UNK -0.0585 22 C16 2.0229 2.4874 -3.5533 C.2 1 UNK 0.3149 23 O3 2.8087 3.3609 -3.8642 O.2 1 UNK -0.2519 24 H 2.1792 0.8516 -8.2822 H 1 UNK 0.1228 25 H1 -0.4893 2.6461 -5.7034 H 1 UNK 0.0602 26 H2 0.8787 3.7311 -5.6351 H 1 UNK 0.0602 27 H3 0.2629 0.1508 -4.1563 H 1 UNK 0.0561 28 H4 -0.7470 1.2765 -3.3650 H 1 UNK 0.0561 29 H5 2.7241 1.9608 -0.4416 H 1 UNK 0.0920 30 H6 3.6657 2.8820 -1.5896 H 1 UNK 0.0920 31 H7 6.4755 0.0145 -1.6785 H 1 UNK 0.0425 32 H8 6.6688 0.1807 -4.9533 H 1 UNK 0.0356 33 H9 8.5982 -1.0534 -3.2988 H 1 UNK 0.0575 34 H10 6.8859 -0.2260 -6.2998 H 1 UNK 0.0274 35 H11 7.8670 -1.3342 -7.2285 H 1 UNK 0.0274 36 H12 8.3613 0.3323 -7.0512 H 1 UNK 0.0274 37 H13 10.4802 -1.4893 -4.4466 H 1 UNK 0.0274 38 H14 10.6719 -0.4798 -5.8598 H 1 UNK 0.0274 39 H15 10.1776 -2.1463 -6.0371 H 1 UNK 0.0274 40 H16 7.1896 -2.6125 -2.6123 H 1 UNK 0.0235 41 H17 6.2237 -3.4169 -3.8260 H 1 UNK 0.0235 42 H18 5.5725 -3.1504 -2.2266 H 1 UNK 0.0235 43 H19 3.9324 -0.4327 -4.3018 H 1 UNK 0.0235 44 H20 3.5467 -1.7946 -3.2774 H 1 UNK 0.0235 45 H21 4.1979 -2.0611 -4.8768 H 1 UNK 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 FDBD02125 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4258 10 C4 2.4662 -3.4450 -2.8040 C.ar 1 UNK 0.1383 11 C5 3.5812 -3.8416 -2.0678 C.ar 1 UNK -0.0183 12 C6 4.0782 -5.1065 -2.1928 C.ar 1 UNK -0.0422 13 C7 3.4628 -6.0109 -3.0663 C.ar 1 UNK 0.0746 14 C8 3.9809 -7.3770 -3.2177 C.2 1 UNK -0.0161 15 C9 5.1949 -7.7760 -2.4255 C.3 1 UNK -0.0261 16 C10 5.3283 -9.2971 -2.3742 C.3 1 UNK -0.0487 17 C11 5.2201 -9.8374 -3.8055 C.3 1 UNK -0.0483 18 C12 3.7854 -9.6351 -4.2888 C.3 1 UNK -0.0151 19 C13 3.3460 -8.2118 -4.0684 C.2 1 UNK 0.0981 20 C14 2.2189 -7.7443 -4.7891 C.2 1 UNK 0.4847 21 O3 1.6564 -8.5018 -5.5593 O.2 1 UNK -0.1907 22 O4 1.7518 -6.4964 -4.6505 O.3 1 UNK -0.5178 23 C15 2.3379 -5.6166 -3.8110 C.ar 1 UNK 0.2776 24 C16 1.8421 -4.3295 -3.6686 C.ar 1 UNK 0.0767 25 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 26 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 27 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 28 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 29 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 30 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 31 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 32 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 33 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 34 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 35 H10 4.0340 -3.1743 -1.4238 H 1 UNK 0.0654 36 H11 4.9043 -5.3951 -1.6456 H 1 UNK 0.0628 37 H12 5.1044 -7.3972 -1.4289 H 1 UNK 0.0314 38 H13 6.0642 -7.3695 -2.8988 H 1 UNK 0.0314 39 H14 4.5459 -9.7090 -1.7717 H 1 UNK 0.0268 40 H15 6.2702 -9.5708 -1.9466 H 1 UNK 0.0268 41 H16 5.4622 -10.8796 -3.8178 H 1 UNK 0.0269 42 H17 5.9013 -9.3187 -4.4472 H 1 UNK 0.0269 43 H18 3.1364 -10.2911 -3.7472 H 1 UNK 0.0317 44 H19 3.7411 -9.8509 -5.3359 H 1 UNK 0.0317 45 H20 1.0031 -6.2288 -5.1463 H 1 UNK 0.5656 46 H21 1.0118 -4.0317 -4.2043 H 1 UNK 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 FDBD02122 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5485 2.9719 3.0136 C.3 1 UNK 0.0465 2 O -2.1430 2.6019 1.7679 O.3 1 UNK -0.3034 3 P -3.1586 1.3621 1.6150 P.3 1 UNK 0.3963 4 O1 -4.2821 1.5247 2.5647 O.2 1 UNK -0.2456 5 O2 -3.7298 1.3187 0.1103 O.3 1 UNK -0.3034 6 C1 -4.7355 0.3965 -0.3141 C.3 1 UNK 0.0465 7 S -2.1347 -0.4462 2.0346 S.3 1 UNK 0.0291 8 C2 -3.4610 -1.6832 2.0017 C.3 1 UNK 0.2095 9 N -2.9244 -2.9853 2.4052 N.am 1 UNK -0.0663 10 C3 -2.2891 -3.9044 1.5760 C.ar 1 UNK 0.3478 11 C4 -1.9477 -4.9930 2.3815 C.ar 1 UNK 0.2303 12 C5 -1.2939 -6.0761 1.8144 C.ar 1 UNK 0.0091 13 C6 -1.0035 -6.0324 0.4574 C.ar 1 UNK 0.0630 14 C7 -1.3717 -4.9213 -0.2789 C.ar 1 UNK 0.0526 15 N1 -1.9932 -3.9046 0.2874 N.ar 1 UNK -0.1907 16 Cl -0.1858 -7.3592 -0.3072 Cl 1 UNK -0.0818 17 O3 -2.3703 -4.7164 3.6380 O.3 1 UNK -0.3643 18 C8 -2.9518 -3.5063 3.6475 C.2 1 UNK 0.6010 19 O4 -3.4354 -2.9674 4.6243 O.2 1 UNK -0.1772 20 H -0.9139 3.8209 2.8677 H 1 UNK 0.0529 21 H1 -0.9696 2.1542 3.3893 H 1 UNK 0.0529 22 H2 -2.3169 3.2176 3.7165 H 1 UNK 0.0529 23 H3 -4.9522 0.5567 -1.3496 H 1 UNK 0.0529 24 H4 -5.6236 0.5466 0.2635 H 1 UNK 0.0529 25 H5 -4.3837 -0.6043 -0.1740 H 1 UNK 0.0529 26 H6 -3.8591 -1.7530 1.0110 H 1 UNK 0.1159 27 H7 -4.2371 -1.3921 2.6783 H 1 UNK 0.1159 28 H8 -1.0299 -6.8937 2.3862 H 1 UNK 0.0672 29 H9 -1.1569 -4.8868 -1.2877 H 1 UNK 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 FDBD02261 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.6051 0.6401 -5.2519 C.3 1 UNK -0.0618 2 C1 -6.4676 -0.8703 -5.0495 C.3 1 UNK -0.0372 3 C2 -5.7237 -1.1396 -3.7669 C.2 1 UNK -0.0809 4 C3 -6.3046 -1.8060 -2.8003 C.2 1 UNK -0.0245 5 C4 -7.7565 -2.1925 -2.9181 C.3 1 UNK -0.0394 6 C5 -5.5211 -2.1863 -1.5704 C.3 1 UNK 0.1838 7 C6 -6.0750 -1.4864 -0.3999 C.1 1 UNK -0.0569 8 C7 -6.5167 -0.9281 0.5336 C.1 1 UNK -0.1152 9 O -5.6108 -3.6207 -1.3638 O.3 1 UNK -0.4436 10 C8 -4.5660 -4.2171 -0.7683 C.2 1 UNK 0.3128 11 O1 -3.6083 -3.5622 -0.4308 O.2 1 UNK -0.2504 12 C9 -4.5875 -5.7034 -0.5205 C.3 1 UNK 0.0689 13 C10 -4.2168 -6.1914 0.8814 C.3 1 UNK -0.0033 14 C11 -3.8580 -5.1489 1.9088 C.2 1 UNK -0.0809 15 C12 -3.3716 -5.5132 3.0693 C.2 1 UNK -0.0793 16 C13 -3.1709 -6.9747 3.3770 C.3 1 UNK -0.0440 17 C14 -3.0128 -4.4707 4.0967 C.3 1 UNK -0.0440 18 C15 -5.6716 -6.2487 0.4113 C.3 1 UNK -0.0144 19 C16 -6.6509 -5.2431 1.0203 C.3 1 UNK -0.0585 20 C17 -6.2555 -7.6251 0.0866 C.3 1 UNK -0.0585 21 H -7.1333 0.8313 -6.1626 H 1 UNK 0.0233 22 H1 -5.6325 1.0830 -5.3040 H 1 UNK 0.0233 23 H2 -7.1457 1.0623 -4.4307 H 1 UNK 0.0233 24 H3 -5.9270 -1.2924 -5.8707 H 1 UNK 0.0305 25 H4 -7.4403 -1.3132 -4.9974 H 1 UNK 0.0305 26 H5 -4.7566 -0.7990 -3.6501 H 1 UNK 0.0573 27 H6 -8.1447 -1.8407 -3.8511 H 1 UNK 0.0276 28 H7 -8.3089 -1.7535 -2.1137 H 1 UNK 0.0276 29 H8 -7.8468 -3.2577 -2.8732 H 1 UNK 0.0276 30 H9 -4.4961 -1.9080 -1.7003 H 1 UNK 0.0924 31 H10 -6.8907 -0.4554 1.3240 H 1 UNK 0.1229 32 H11 -4.2579 -5.9301 -1.5129 H 1 UNK 0.0425 33 H12 -3.5203 -6.9011 1.2765 H 1 UNK 0.0356 34 H13 -3.9955 -4.1480 1.6981 H 1 UNK 0.0575 35 H14 -3.4783 -7.5616 2.5368 H 1 UNK 0.0274 36 H15 -3.7554 -7.2427 4.2322 H 1 UNK 0.0274 37 H16 -2.1365 -7.1576 3.5805 H 1 UNK 0.0274 38 H17 -3.2217 -3.4971 3.7050 H 1 UNK 0.0274 39 H18 -1.9715 -4.5448 4.3314 H 1 UNK 0.0274 40 H19 -3.5905 -4.6299 4.9832 H 1 UNK 0.0274 41 H20 -6.1436 -4.3198 1.2075 H 1 UNK 0.0235 42 H21 -7.0353 -5.6318 1.9401 H 1 UNK 0.0235 43 H22 -7.4586 -5.0745 0.3391 H 1 UNK 0.0235 44 H23 -5.4918 -8.2469 -0.3318 H 1 UNK 0.0235 45 H24 -7.0532 -7.5169 -0.6183 H 1 UNK 0.0235 46 H25 -6.6299 -8.0742 0.9828 H 1 UNK 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 FDBD02233 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3447 3.5681 -0.2128 C.3 1 UNK 0.0790 2 O 0.0701 2.1912 0.0531 O.3 1 UNK -0.4914 3 C1 0.5054 1.2865 -0.8643 C.ar 1 UNK 0.1619 4 C2 1.1846 1.7151 -1.9883 C.ar 1 UNK -0.0077 5 C3 1.6313 0.7812 -2.9297 C.ar 1 UNK -0.0031 6 C4 1.3875 -0.5816 -2.7273 C.ar 1 UNK -0.0495 7 C5 0.7092 -1.0001 -1.6031 C.ar 1 UNK -0.0159 8 C6 0.2711 -0.0733 -0.6672 C.ar 1 UNK 0.1585 9 O1 -0.3969 -0.4922 0.4395 O.3 1 UNK -0.5033 10 C7 2.3544 1.2308 -4.1284 C.2 1 UNK 0.0414 11 N 2.7705 0.3576 -5.0058 N.2 1 UNK -0.1911 12 C8 3.3455 0.7782 -6.1630 C.ar 1 UNK 0.3508 13 C9 2.7098 0.9487 -7.3823 C.ar 1 UNK 0.1496 14 C10 3.6806 1.3967 -8.3055 C.ar 1 UNK 0.1947 15 C11 3.4481 1.6972 -9.6862 C.1 1 UNK 0.1238 16 N1 3.2637 1.9356 -10.7815 N.1 1 UNK -0.1891 17 N2 4.8397 1.4918 -7.6782 N.ar 1 UNK -0.1441 18 N3 4.6629 1.1191 -6.3406 N.ar 1 UNK -0.0468 19 C12 5.6591 1.0898 -5.3571 C.ar 1 UNK 0.2763 20 C13 5.9129 -0.0838 -4.6573 C.ar 1 UNK 0.1168 21 C14 6.8971 -0.1089 -3.6871 C.ar 1 UNK -0.0252 22 C15 7.6288 1.0319 -3.4124 C.ar 1 UNK 0.0580 23 C16 7.3788 2.2016 -4.1062 C.ar 1 UNK -0.0252 24 C17 6.4004 2.2327 -5.0822 C.ar 1 UNK 0.1168 25 Cl 6.0879 3.7016 -5.9530 Cl 1 UNK -0.0766 26 C18 8.7009 1.0003 -2.3539 C.3 1 UNK 0.4175 27 F 9.9208 0.6400 -2.9363 F 1 UNK -0.1659 28 F1 8.8184 2.2668 -1.7712 F 1 UNK -0.1659 29 F2 8.3589 0.0649 -1.3714 F 1 UNK -0.1659 30 Cl1 4.9945 -1.5164 -5.0010 Cl 1 UNK -0.0766 31 S 1.0047 0.6593 -7.7195 S.3 1 UNK -0.0042 32 C19 0.2412 2.2675 -7.3712 C.3 1 UNK 0.4480 33 F3 0.7977 3.2393 -8.2097 F 1 UNK -0.1600 34 F4 -1.1368 2.1887 -7.5992 F 1 UNK -0.1600 35 F5 0.4739 2.6149 -6.0362 F 1 UNK -0.1600 36 H -0.0479 4.1697 0.5802 H 1 UNK 0.0660 37 H1 -0.1149 3.8515 -1.1366 H 1 UNK 0.0660 38 H2 1.4025 3.7141 -0.2811 H 1 UNK 0.0660 39 H3 1.3621 2.7213 -2.1333 H 1 UNK 0.0662 40 H4 1.7155 -1.2731 -3.4196 H 1 UNK 0.0625 41 H5 0.5265 -2.0052 -1.4566 H 1 UNK 0.0655 42 H6 -0.6933 0.1322 1.0722 H 1 UNK 0.2923 43 H7 2.5331 2.2364 -4.2764 H 1 UNK 0.0838 44 H8 5.6892 1.7781 -8.0852 H 1 UNK 0.2380 45 H9 7.0861 -0.9801 -3.1671 H 1 UNK 0.0640 46 H10 7.9233 3.0524 -3.8951 H 1 UNK 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 ar 14 12 13 ar 15 13 14 ar 16 13 31 1 17 14 15 1 18 14 17 ar 19 15 16 3 20 17 18 ar 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 20 30 1 26 21 22 ar 27 22 23 ar 28 22 26 1 29 23 24 ar 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 FDBD02321 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0211 1.5235 0.0171 C.3 1 UNK -0.0270 2 C1 0.0018 0.0166 -0.0044 C.ar 1 UNK 0.0920 3 C2 -0.0743 -0.5807 -1.2581 C.ar 1 UNK -0.0406 4 C3 -0.0854 -1.9650 -1.3534 C.ar 1 UNK 0.0034 5 C4 -0.0812 -2.7012 -0.2077 C.ar 1 UNK 0.1870 6 N -0.0815 -2.1106 0.9878 N.ar 1 UNK -0.0681 7 C5 0.1250 -0.7852 1.1222 C.ar 1 UNK 0.4526 8 N1 0.4691 -0.3131 2.3665 N.pl3 1 UNK -0.1209 9 C6 1.3347 0.8393 2.6109 C.3 1 UNK 0.1819 10 C7 2.7487 0.3674 2.8323 C.ar 1 UNK 0.0747 11 C8 3.6490 0.1099 1.8798 C.ar 1 UNK 0.0457 12 N2 4.8217 -0.2918 2.3297 N.ar 1 UNK -0.2356 13 C9 4.9588 -0.3870 3.6102 C.ar 1 UNK 0.1675 14 Cl 6.4088 -0.8932 4.4195 Cl 1 UNK -0.0543 15 S 3.5079 0.0656 4.3933 S.2 1 UNK -0.0545 16 C10 0.0236 -0.9658 3.4725 C.2 1 UNK 0.1294 17 O -0.0237 -0.4008 4.5462 O.co2 1 UNK -0.7759 18 C11 -0.3327 -2.3310 3.3438 C.2 1 UNK 0.1479 19 C12 -0.7042 -3.1382 4.5289 C.ar 1 UNK -0.0006 20 C13 -1.9976 -3.6448 4.6531 C.ar 1 UNK -0.0351 21 C14 -2.3384 -4.3972 5.7599 C.ar 1 UNK 0.0429 22 C15 -1.3990 -4.6484 6.7453 C.ar 1 UNK -0.0250 23 C16 -0.1137 -4.1479 6.6272 C.ar 1 UNK 0.0429 24 C17 0.2397 -3.3992 5.5218 C.ar 1 UNK -0.0351 25 Cl1 1.0580 -4.4678 7.8676 Cl 1 UNK -0.0835 26 Cl2 -3.9480 -5.0286 5.9162 Cl 1 UNK -0.0835 27 C18 -0.3392 -2.8862 2.0767 C.2 1 UNK 0.4373 28 O1 -0.6052 -4.2034 1.9270 O.2 1 UNK -0.2124 29 H 0.0425 1.8668 1.0285 H 1 UNK 0.0282 30 H1 -0.9325 1.8727 -0.4214 H 1 UNK 0.0282 31 H2 0.8105 1.9008 -0.5406 H 1 UNK 0.0282 32 H3 -0.1221 0.0003 -2.1097 H 1 UNK 0.0626 33 H4 -0.0966 -2.4281 -2.2756 H 1 UNK 0.0677 34 H5 -0.0777 -3.7316 -0.2656 H 1 UNK 0.1384 35 H6 0.9937 1.3638 3.4789 H 1 UNK 0.1086 36 H7 1.3053 1.4933 1.7646 H 1 UNK 0.1086 37 H8 3.4437 0.2166 0.8741 H 1 UNK 0.0840 38 H9 -2.6987 -3.4578 3.9193 H 1 UNK 0.0638 39 H10 -1.6578 -5.2108 7.5709 H 1 UNK 0.0647 40 H11 1.2004 -3.0336 5.4307 H 1 UNK 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 1 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 0 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 FDBD01991 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1472 1.5121 -0.0392 C.3 1 UNK -0.0558 2 C1 -0.1230 -0.0176 -0.0536 C.3 1 UNK -0.0016 3 S 0.7978 -0.5928 -1.5019 S.3 1 UNK -0.0839 4 C2 0.6704 -2.3353 -1.2732 C.2 1 UNK 0.2128 5 O 0.0682 -2.7809 -0.3132 O.2 1 UNK -0.2804 6 C3 1.2880 -3.2464 -2.2365 C.2 1 UNK -0.0053 7 C4 1.2970 -4.5768 -1.9985 C.2 1 UNK -0.0466 8 C5 0.8147 -5.1085 -0.6735 C.3 1 UNK -0.0396 9 C6 1.7750 -5.5011 -3.0276 C.2 1 UNK -0.0626 10 C7 1.7838 -6.8142 -2.7928 C.2 1 UNK -0.0835 11 C8 2.2761 -7.7659 -3.8524 C.3 1 UNK -0.0319 12 C9 3.3891 -8.6419 -3.2739 C.3 1 UNK -0.0404 13 C10 2.8163 -9.5296 -2.1672 C.3 1 UNK -0.0621 14 C11 3.9739 -9.5209 -4.3813 C.3 1 UNK -0.0501 15 C12 5.1676 -10.3053 -3.8329 C.3 1 UNK -0.0502 16 C13 5.7525 -11.1843 -4.9403 C.3 1 UNK -0.0243 17 C14 6.9462 -11.9686 -4.3919 C.3 1 UNK 0.0636 18 C15 7.6072 -12.7517 -5.5280 C.3 1 UNK -0.0361 19 C16 7.9600 -10.9964 -3.7854 C.3 1 UNK -0.0361 20 O1 6.4969 -12.8778 -3.3852 O.3 1 UNK -0.3771 21 C17 7.5396 -13.6637 -2.8046 C.3 1 UNK 0.0371 22 H -0.6915 1.8522 0.8169 H 1 UNK 0.0238 23 H1 -0.6220 1.8697 -0.9289 H 1 UNK 0.0238 24 H2 0.8550 1.8843 0.0044 H 1 UNK 0.0238 25 H3 -1.1252 -0.3898 -0.0972 H 1 UNK 0.0378 26 H4 0.3518 -0.3752 0.8361 H 1 UNK 0.0378 27 H5 1.7169 -2.8734 -3.0979 H 1 UNK 0.0664 28 H6 0.5065 -4.2932 -0.0529 H 1 UNK 0.0278 29 H7 1.6080 -5.6422 -0.1933 H 1 UNK 0.0278 30 H8 -0.0129 -5.7676 -0.8336 H 1 UNK 0.0278 31 H9 2.1053 -5.1370 -3.9350 H 1 UNK 0.0617 32 H10 1.4534 -7.1783 -1.8854 H 1 UNK 0.0572 33 H11 2.6560 -7.2090 -4.6833 H 1 UNK 0.0310 34 H12 1.4673 -8.3859 -4.1785 H 1 UNK 0.0310 35 H13 4.1591 -8.0190 -2.8689 H 1 UNK 0.0301 36 H14 2.0463 -10.1525 -2.5723 H 1 UNK 0.0233 37 H15 2.4073 -8.9149 -1.3928 H 1 UNK 0.0233 38 H16 3.5947 -10.1422 -1.7626 H 1 UNK 0.0233 39 H17 4.2956 -8.9038 -5.1940 H 1 UNK 0.0268 40 H18 3.2263 -10.2042 -4.7265 H 1 UNK 0.0268 41 H19 4.8458 -10.9225 -3.0202 H 1 UNK 0.0266 42 H20 5.9151 -9.6220 -3.4877 H 1 UNK 0.0266 43 H21 6.0742 -10.5672 -5.7530 H 1 UNK 0.0293 44 H22 5.0050 -11.8676 -5.2855 H 1 UNK 0.0293 45 H23 7.9436 -12.0709 -6.2818 H 1 UNK 0.0257 46 H24 6.8982 -13.4316 -5.9522 H 1 UNK 0.0257 47 H25 8.4420 -13.3002 -5.1445 H 1 UNK 0.0257 48 H26 8.2964 -10.3156 -4.5392 H 1 UNK 0.0257 49 H27 8.7949 -11.5449 -3.4019 H 1 UNK 0.0257 50 H28 7.4978 -10.4487 -2.9909 H 1 UNK 0.0257 51 H29 7.1249 -14.3154 -2.0642 H 1 UNK 0.0524 52 H30 8.2606 -13.0183 -2.3480 H 1 UNK 0.0524 53 H31 8.0140 -14.2458 -3.5668 H 1 UNK 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 FDBD01908 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0145 0.6917 0.2433 C.3 1 UNK -0.0586 2 C1 0.4378 -0.7583 0.0000 C.3 1 UNK -0.0214 3 C2 -0.7979 -1.6602 0.0180 C.3 1 UNK -0.0586 4 C3 1.1180 -0.8648 -1.3405 C.ar 1 UNK -0.0411 5 C4 2.4234 -1.3142 -1.4191 C.ar 1 UNK -0.0552 6 C5 3.0501 -1.4131 -2.6473 C.ar 1 UNK -0.0467 7 C6 4.4728 -1.9032 -2.7294 C.3 1 UNK -0.0396 8 C7 2.3730 -1.0632 -3.7998 C.ar 1 UNK -0.0162 9 C8 1.0636 -0.6121 -3.7236 C.ar 1 UNK 0.1337 10 C9 0.4351 -0.5188 -2.4902 C.ar 1 UNK -0.0157 11 O 0.3955 -0.2669 -4.8560 O.3 1 UNK -0.4115 12 C10 -0.0607 -1.2723 -5.6273 C.2 1 UNK 0.4053 13 O1 0.0484 -2.4231 -5.2527 O.2 1 UNK -0.2260 14 N -0.6383 -1.0021 -6.8147 N.am 1 UNK -0.2839 15 C11 -1.1345 -2.0957 -7.6537 C.3 1 UNK 0.0032 16 H 0.8948 1.3343 0.2305 H 1 UNK 0.0235 17 H1 -0.6755 1.0051 -0.5401 H 1 UNK 0.0235 18 H2 -0.4775 0.7688 1.2129 H 1 UNK 0.0235 19 H3 1.1278 -1.0717 0.7835 H 1 UNK 0.0343 20 H4 -1.4879 -1.3468 -0.7654 H 1 UNK 0.0235 21 H5 -0.4963 -2.6932 -0.1553 H 1 UNK 0.0235 22 H6 -1.2899 -1.5832 0.9876 H 1 UNK 0.0235 23 H7 2.9543 -1.5882 -0.5194 H 1 UNK 0.0623 24 H8 4.4776 -2.9872 -2.8440 H 1 UNK 0.0278 25 H9 4.9661 -1.4450 -3.5866 H 1 UNK 0.0278 26 H10 5.0037 -1.6320 -1.8169 H 1 UNK 0.0278 27 H11 2.8630 -1.1406 -4.7591 H 1 UNK 0.0657 28 H12 -0.5844 -0.1678 -2.4283 H 1 UNK 0.0657 29 H13 -0.7254 -0.0834 -7.1138 H 1 UNK 0.1517 30 H14 -0.3099 -2.7618 -7.9075 H 1 UNK 0.0427 31 H15 -1.8977 -2.6529 -7.1104 H 1 UNK 0.0427 32 H16 -1.5651 -1.6861 -8.5674 H 1 UNK 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 FDBD02156 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1001 1.4489 -0.2544 C.3 1 UNK -0.0410 2 C1 0.3135 -0.0659 -0.2249 C.3 1 UNK 0.0548 3 O 0.8175 -0.4510 1.0556 O.3 1 UNK -0.3020 4 P 1.1581 -1.9766 1.4411 P.3 1 UNK 0.3617 5 S -0.2244 -3.0862 0.8663 S.2 1 UNK 0.0363 6 O1 2.5320 -2.4169 0.7265 O.3 1 UNK -0.2989 7 C2 2.6237 -2.7119 -0.6688 C.3 1 UNK 0.0630 8 C3 3.6019 -1.7403 -1.3322 C.3 1 UNK -0.0384 9 C4 3.1238 -4.1458 -0.8550 C.3 1 UNK -0.0384 10 O2 1.3193 -2.1034 3.0380 O.3 1 UNK -0.4230 11 C5 1.3345 -3.3844 3.4922 C.ar 1 UNK 0.1656 12 C6 0.1744 -3.9864 3.9681 C.ar 1 UNK 0.0732 13 N 0.2303 -5.2350 4.4015 N.ar 1 UNK -0.2361 14 C7 1.3644 -5.9060 4.3863 C.ar 1 UNK 0.1345 15 C8 1.3812 -7.3263 4.8899 C.3 1 UNK 0.0220 16 C9 0.4226 -8.1756 4.0529 C.3 1 UNK -0.0531 17 C10 2.7980 -7.8919 4.7735 C.3 1 UNK -0.0531 18 C11 0.9401 -7.3533 6.3547 C.3 1 UNK -0.0531 19 N1 2.4841 -5.3709 3.9429 N.ar 1 UNK -0.2361 20 C12 2.5093 -4.1290 3.4877 C.ar 1 UNK 0.0732 21 H -0.2773 1.7373 -1.2132 H 1 UNK 0.0252 22 H1 1.0314 1.9439 -0.0741 H 1 UNK 0.0252 23 H2 -0.6031 1.7249 0.5034 H 1 UNK 0.0252 24 H3 1.0167 -0.3419 -0.9827 H 1 UNK 0.0562 25 H4 -0.6178 -0.5609 -0.4053 H 1 UNK 0.0562 26 H5 1.6586 -2.6094 -1.1193 H 1 UNK 0.0596 27 H6 4.5670 -1.8427 -0.8817 H 1 UNK 0.0255 28 H7 3.2521 -0.7375 -1.2019 H 1 UNK 0.0255 29 H8 3.6707 -1.9612 -2.3769 H 1 UNK 0.0255 30 H9 4.0889 -4.2483 -0.4045 H 1 UNK 0.0255 31 H10 3.1926 -4.3667 -1.8997 H 1 UNK 0.0255 32 H11 2.4397 -4.8252 -0.3910 H 1 UNK 0.0255 33 H12 -0.7170 -3.4665 3.9829 H 1 UNK 0.0868 34 H13 0.7311 -8.1567 3.0285 H 1 UNK 0.0239 35 H14 -0.5683 -7.7800 4.1344 H 1 UNK 0.0239 36 H15 0.4346 -9.1840 4.4105 H 1 UNK 0.0239 37 H16 3.1065 -7.8730 3.7491 H 1 UNK 0.0239 38 H17 2.8100 -8.9003 5.1311 H 1 UNK 0.0239 39 H18 3.4684 -7.2979 5.3589 H 1 UNK 0.0239 40 H19 -0.0508 -6.9577 6.4362 H 1 UNK 0.0239 41 H20 1.6105 -6.7593 6.9401 H 1 UNK 0.0239 42 H21 0.9521 -8.3617 6.7123 H 1 UNK 0.0239 43 H22 3.3878 -3.7187 3.1344 H 1 UNK 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 FDBD02221 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0410 -0.7520 -0.1099 C.3 1 UNK -0.0035 2 N -0.8209 0.3176 0.4107 N.3 1 UNK -0.2246 3 C1 -0.4203 1.6248 -0.1265 C.3 1 UNK -0.0035 4 P -2.4407 0.0009 0.0814 P.3 1 UNK 0.3544 5 O -2.6974 -1.4502 0.2184 O.2 1 UNK -0.2537 6 N1 -3.4097 0.8469 1.1667 N.3 1 UNK -0.2246 7 C2 -4.8337 0.5975 0.9062 C.3 1 UNK -0.0035 8 C3 -3.0618 0.5125 2.5542 C.3 1 UNK -0.0035 9 O1 -2.7841 0.4672 -1.4209 O.3 1 UNK -0.2243 10 P1 -2.1941 0.0915 -2.8710 P.3 1 UNK 0.3544 11 O2 -0.7239 0.2607 -2.8643 O.2 1 UNK -0.2537 12 N2 -2.5731 -1.5077 -3.2337 N.3 1 UNK -0.2246 13 C4 -1.6474 -2.4325 -2.5661 C.3 1 UNK -0.0035 14 C5 -3.9664 -1.8115 -2.8810 C.3 1 UNK -0.0035 15 N3 -2.8703 1.1054 -4.0317 N.3 1 UNK -0.2246 16 C6 -2.6312 2.5167 -3.7015 C.3 1 UNK -0.0035 17 C7 -2.3612 0.7847 -5.3718 C.3 1 UNK -0.0035 18 H 1.0631 -0.5264 0.1124 H 1 UNK 0.0396 19 H1 -0.0852 -0.8277 -1.1697 H 1 UNK 0.0396 20 H2 -0.2270 -1.6809 0.3485 H 1 UNK 0.0396 21 H3 0.6114 1.8009 0.0961 H 1 UNK 0.0396 22 H4 -1.0176 2.3921 0.3200 H 1 UNK 0.0396 23 H5 -0.5629 1.6335 -1.1869 H 1 UNK 0.0396 24 H6 -5.0599 0.8487 -0.1090 H 1 UNK 0.0396 25 H7 -5.4271 1.1986 1.5631 H 1 UNK 0.0396 26 H8 -5.0514 -0.4365 1.0748 H 1 UNK 0.0396 27 H9 -2.0215 0.7029 2.7169 H 1 UNK 0.0396 28 H10 -3.2674 -0.5220 2.7340 H 1 UNK 0.0396 29 H11 -3.6431 1.1130 3.2223 H 1 UNK 0.0396 30 H12 -0.6418 -2.1898 -2.8394 H 1 UNK 0.0396 31 H13 -1.8666 -3.4356 -2.8670 H 1 UNK 0.0396 32 H14 -1.7596 -2.3457 -1.5055 H 1 UNK 0.0396 33 H15 -4.6183 -1.1249 -3.3794 H 1 UNK 0.0396 34 H16 -4.0944 -1.7205 -1.8226 H 1 UNK 0.0396 35 H17 -4.2014 -2.8104 -3.1841 H 1 UNK 0.0396 36 H18 -3.0107 2.7232 -2.7226 H 1 UNK 0.0396 37 H19 -3.1286 3.1393 -4.4155 H 1 UNK 0.0396 38 H20 -1.5801 2.7156 -3.7259 H 1 UNK 0.0396 39 H21 -2.5477 -0.2468 -5.5868 H 1 UNK 0.0396 40 H22 -1.3083 0.9718 -5.4075 H 1 UNK 0.0396 41 H23 -2.8568 1.3955 -6.0972 H 1 UNK 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 FDBD02334 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3825 0.0096 C.ar 1 UNK -0.0528 2 C1 1.1930 2.0590 0.0017 C.ar 1 UNK -0.0245 3 C2 2.3709 1.3334 -0.0134 C.ar 1 UNK 0.1292 4 Cl 3.8931 2.1680 -0.0229 Cl 1 UNK -0.0620 5 N 2.3501 0.0138 -0.0203 N.ar 1 UNK -0.2432 6 C3 1.2174 -0.6616 -0.0131 C.ar 1 UNK 0.0339 7 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0120 8 C5 -1.2871 -0.7844 0.0111 C.3 1 UNK 0.0387 9 N1 -1.6912 -1.0437 1.3952 N.pl3 1 UNK -0.3206 10 C6 -2.5501 -0.0880 2.0989 C.3 1 UNK 0.0729 11 C7 -4.0173 -0.4572 1.8712 C.3 1 UNK 0.2546 12 F -4.3009 -0.4186 0.5018 F 1 UNK -0.2076 13 F1 -4.2552 -1.7461 2.3606 F 1 UNK -0.2076 14 C8 -1.2672 -2.1765 2.0296 C.2 1 UNK 0.0516 15 C9 -0.4728 -3.1435 1.5202 C.2 1 UNK 0.0427 16 C10 -0.2651 -4.1432 2.4872 C.2 1 UNK 0.3339 17 O 0.4103 -5.1407 2.3137 O.2 1 UNK -0.2456 18 O1 -0.9125 -3.8497 3.6306 O.3 1 UNK -0.4555 19 C11 -1.5867 -2.5987 3.4466 C.3 1 UNK 0.1306 20 H -0.9103 1.8985 0.0209 H 1 UNK 0.0622 21 H1 1.2148 3.0908 0.0070 H 1 UNK 0.0648 22 H2 1.2389 -1.6934 -0.0188 H 1 UNK 0.0833 23 H3 -1.1449 -1.7141 -0.4991 H 1 UNK 0.0513 24 H4 -2.0495 -0.2193 -0.4832 H 1 UNK 0.0513 25 H5 -2.3682 0.8978 1.7247 H 1 UNK 0.0519 26 H6 -2.3333 -0.1176 3.1463 H 1 UNK 0.0519 27 H7 -4.6446 0.2409 2.3851 H 1 UNK 0.1034 28 H8 -0.0784 -3.1478 0.5665 H 1 UNK 0.0705 29 H9 -2.6423 -2.7200 3.5723 H 1 UNK 0.0761 30 H10 -1.2714 -1.8672 4.1610 H 1 UNK 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 FDBD02141 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.3020 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK 0.3626 5 S -0.6312 -2.9423 -1.2501 S.2 1 UNK 0.0363 6 O1 -1.4152 -2.6870 1.4674 O.3 1 UNK -0.3020 7 C2 -1.3309 -4.0919 1.7149 C.3 1 UNK 0.0548 8 C3 -1.0583 -4.3325 3.2010 C.3 1 UNK -0.0410 9 O2 -3.2461 -2.2667 -0.3720 O.3 1 UNK -0.4049 10 C4 -3.5724 -3.5382 -0.7171 C.ar 1 UNK 0.2616 11 C5 -3.5357 -4.1000 -2.0161 C.ar 1 UNK 0.0487 12 C6 -3.9508 -5.3882 -1.8273 C.ar 1 UNK 0.1710 13 C7 -4.0993 -6.4331 -2.8630 C.ar 1 UNK 0.0201 14 C8 -3.7970 -6.1473 -4.1951 C.ar 1 UNK -0.0510 15 C9 -3.9378 -7.1266 -5.1566 C.ar 1 UNK -0.0611 16 C10 -4.3776 -8.3897 -4.8026 C.ar 1 UNK -0.0617 17 C11 -4.6789 -8.6795 -3.4837 C.ar 1 UNK -0.0611 18 C12 -4.5369 -7.7108 -2.5117 C.ar 1 UNK -0.0510 19 O3 -4.1965 -5.5161 -0.5109 O.2 1 UNK -0.3511 20 N -3.9771 -4.4874 0.0850 N.ar 1 UNK -0.0392 21 H 0.9851 1.8962 0.0028 H 1 UNK 0.0252 22 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0252 23 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 24 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0562 25 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0562 26 H5 -0.5350 -4.5092 1.1342 H 1 UNK 0.0562 27 H6 -2.2543 -4.5582 1.4416 H 1 UNK 0.0562 28 H7 -0.1349 -3.8662 3.4743 H 1 UNK 0.0252 29 H8 -0.9952 -5.3844 3.3863 H 1 UNK 0.0252 30 H9 -1.8542 -3.9152 3.7818 H 1 UNK 0.0252 31 H10 -3.2598 -3.6433 -2.8994 H 1 UNK 0.0710 32 H11 -3.4689 -5.2055 -4.4604 H 1 UNK 0.0625 33 H12 -3.7146 -6.9165 -6.1420 H 1 UNK 0.0618 34 H13 -4.4814 -9.1189 -5.5255 H 1 UNK 0.0618 35 H14 -5.0106 -9.6223 -3.2265 H 1 UNK 0.0618 36 H15 -4.7538 -7.9306 -1.5270 H 1 UNK 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 FDBD02314 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3797 1.3422 -0.3291 C.3 1 UNK -0.0460 2 C1 0.0977 -0.1312 -0.0283 C.3 1 UNK 0.0673 3 C2 0.7812 -0.9938 -1.0578 C.ar 1 UNK -0.0133 4 C3 2.1415 -0.8624 -1.2925 C.ar 1 UNK -0.0540 5 C4 2.7278 -1.6770 -2.2489 C.ar 1 UNK -0.0314 6 C5 1.9424 -2.5866 -2.9319 C.ar 1 UNK 0.1435 7 C6 2.5690 -3.4771 -3.9737 C.3 1 UNK 0.4342 8 F 3.0100 -4.6604 -3.3716 F 1 UNK -0.1644 9 F1 1.6227 -3.7797 -4.9587 F 1 UNK -0.1644 10 F2 3.6559 -2.8180 -4.5581 F 1 UNK -0.1644 11 N 0.6514 -2.6843 -2.6822 N.ar 1 UNK -0.2507 12 C7 0.0613 -1.9296 -1.7758 C.ar 1 UNK 0.0325 13 S 0.7295 -0.5432 1.6214 S.3 1 UNK 0.0674 14 N1 -0.0852 0.2152 2.6173 N.2 1 UNK -0.1209 15 C8 0.1759 0.0916 3.9411 C.1 1 UNK 0.2138 16 N2 0.3948 -0.0120 5.0510 N.1 1 UNK -0.1689 17 O 0.6139 -1.9220 1.9454 O.2 1 UNK -0.2461 18 C9 2.4292 0.0832 1.7157 C.3 1 UNK 0.0217 19 H 0.0070 1.5852 -1.3022 H 1 UNK 0.0245 20 H1 1.4348 1.5171 -0.2973 H 1 UNK 0.0245 21 H2 -0.1055 1.9547 0.4019 H 1 UNK 0.0245 22 H3 -0.9574 -0.3061 -0.0601 H 1 UNK 0.0492 23 H4 2.7041 -0.1746 -0.7677 H 1 UNK 0.0622 24 H5 3.7378 -1.6052 -2.4484 H 1 UNK 0.0638 25 H6 -0.9498 -2.0392 -1.6007 H 1 UNK 0.0833 26 H7 2.4411 1.1223 1.4605 H 1 UNK 0.0374 27 H8 3.0477 -0.4592 1.0315 H 1 UNK 0.0374 28 H9 2.8015 -0.0439 2.7108 H 1 UNK 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 FDBD02189 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.4726 -2.5626 0.2615 C.3 1 UNK -0.0645 2 C1 -4.0629 -1.9933 0.4334 C.3 1 UNK -0.0464 3 C2 -3.0479 -2.9429 -0.2061 C.3 1 UNK 0.0029 4 S -1.3765 -2.2679 -0.0022 S.3 1 UNK -0.0617 5 P -0.9410 -2.6789 2.0315 P.3 1 UNK 0.2792 6 S1 0.7986 -2.1331 2.4168 S.2 1 UNK 0.0163 7 O -1.9748 -1.8813 2.9735 O.3 1 UNK -0.3150 8 C3 -2.2942 -0.5013 2.7847 C.3 1 UNK 0.0534 9 C4 -3.2196 -0.0335 3.9097 C.3 1 UNK -0.0411 10 O1 -1.0796 -4.2601 2.3010 O.3 1 UNK -0.4364 11 C5 -0.0495 -4.9975 1.8077 C.ar 1 UNK 0.1466 12 C6 1.1768 -4.9982 2.4555 C.ar 1 UNK -0.0167 13 C7 2.2225 -5.7480 1.9528 C.ar 1 UNK -0.0398 14 C8 2.0476 -6.4984 0.8034 C.ar 1 UNK 0.0426 15 C9 0.8255 -6.4997 0.1550 C.ar 1 UNK -0.0215 16 C10 -0.2253 -5.7551 0.6580 C.ar 1 UNK 0.0843 17 Cl -1.7589 -5.7567 -0.1555 Cl 1 UNK -0.0797 18 Cl1 3.3638 -7.4392 0.1738 Cl 1 UNK -0.0835 19 H -6.1824 -1.8985 0.7087 H 1 UNK 0.0230 20 H1 -5.5311 -3.5196 0.7364 H 1 UNK 0.0230 21 H2 -5.6901 -2.6678 -0.7809 H 1 UNK 0.0230 22 H3 -3.8454 -1.8881 1.4758 H 1 UNK 0.0271 23 H4 -4.0044 -1.0363 -0.0415 H 1 UNK 0.0271 24 H5 -3.2654 -3.0481 -1.2485 H 1 UNK 0.0381 25 H6 -3.1064 -3.9000 0.2688 H 1 UNK 0.0381 26 H7 -2.7856 -0.3746 1.8427 H 1 UNK 0.0562 27 H8 -1.3948 0.0781 2.7985 H 1 UNK 0.0562 28 H9 -4.1190 -0.6129 3.8958 H 1 UNK 0.0252 29 H10 -3.4588 0.9998 3.7683 H 1 UNK 0.0252 30 H11 -2.7282 -0.1602 4.8517 H 1 UNK 0.0252 31 H12 1.3081 -4.4388 3.3127 H 1 UNK 0.0655 32 H13 3.1350 -5.7485 2.4349 H 1 UNK 0.0633 33 H14 0.6982 -7.0566 -0.7044 H 1 UNK 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 FDBD01977 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1416 1.7322 -0.1196 C.ar 1 UNK -0.0563 2 C1 1.3106 2.4377 -0.3404 C.ar 1 UNK -0.0255 3 C2 2.5280 1.7834 -0.3400 C.ar 1 UNK 0.1383 4 C3 2.5756 0.4030 -0.1150 C.ar 1 UNK 0.1073 5 C4 1.3878 -0.3027 0.1079 C.ar 1 UNK 0.1383 6 C5 0.1793 0.3678 0.1037 C.ar 1 UNK -0.0255 7 F 1.4224 -1.6356 0.3258 F 1 UNK -0.2046 8 C6 3.8697 -0.3039 -0.1132 C.2 1 UNK 0.2570 9 O 4.4955 -0.4235 0.9219 O.2 1 UNK -0.2695 10 N 4.3585 -0.8175 -1.2594 N.am 1 UNK -0.2357 11 C7 5.5413 -1.4636 -1.2578 C.2 1 UNK 0.3104 12 O1 6.1672 -1.5832 -0.2227 O.2 1 UNK -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK -0.2691 14 C8 7.3032 -2.5626 -2.4226 C.ar 1 UNK 0.0378 15 C9 8.1153 -2.4231 -3.5399 C.ar 1 UNK -0.0184 16 C10 9.3708 -3.0006 -3.5580 C.ar 1 UNK 0.0860 17 C11 9.8198 -3.7200 -2.4594 C.ar 1 UNK 0.1639 18 C12 9.0081 -3.8600 -1.3425 C.ar 1 UNK 0.0860 19 C13 7.7549 -3.2774 -1.3215 C.ar 1 UNK -0.0184 20 Cl 9.5696 -4.7608 0.0311 Cl 1 UNK -0.0796 21 O2 11.0555 -4.2882 -2.4775 O.3 1 UNK -0.4250 22 C14 12.1412 -3.4957 -1.9925 C.3 1 UNK 0.4626 23 C15 13.4410 -4.2969 -2.0904 C.3 1 UNK 0.3402 24 F1 13.6761 -4.6429 -3.4254 F 1 UNK -0.1984 25 F2 14.5039 -3.5210 -1.6157 F 1 UNK -0.1984 26 F3 12.2507 -2.3333 -2.7633 F 1 UNK -0.1583 27 F4 11.9061 -3.1496 -0.6576 F 1 UNK -0.1583 28 Cl1 10.3862 -2.8267 -4.9554 Cl 1 UNK -0.0796 29 F5 3.6686 2.4742 -0.5567 F 1 UNK -0.2046 30 H -0.8058 2.2506 -0.1172 H 1 UNK 0.0619 31 H1 1.2720 3.5030 -0.5139 H 1 UNK 0.0646 32 H2 -0.7383 -0.1751 0.2759 H 1 UNK 0.0646 33 H3 3.8591 -0.7221 -2.0855 H 1 UNK 0.1594 34 H4 5.5009 -1.9416 -3.2160 H 1 UNK 0.1564 35 H5 7.7659 -1.8636 -4.3951 H 1 UNK 0.0652 36 H6 7.1232 -3.3864 -0.4523 H 1 UNK 0.0652 37 H7 13.3557 -5.2025 -1.4899 H 1 UNK 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 FDBD02005 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0215 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1235 3 C2 -1.4351 -0.5283 0.0260 C.3 1 UNK -0.0215 4 C3 0.6844 -0.4847 -1.2515 C.2 1 UNK -0.0409 5 C4 2.0034 -0.6671 -1.2640 C.2 1 UNK -0.0512 6 C5 2.7551 -0.3975 -0.0196 C.ar 1 UNK 0.0202 7 C6 4.1370 -0.2328 -0.0283 C.ar 1 UNK -0.0057 8 C7 4.8021 0.0188 1.1586 C.ar 1 UNK 0.1623 9 C8 4.0918 0.1060 2.3541 C.ar 1 UNK 0.1650 10 C9 2.7144 -0.0577 2.3652 C.ar 1 UNK 0.0260 11 C10 2.0421 -0.3087 1.1843 C.ar 1 UNK 0.1325 12 O 0.6937 -0.4722 1.1606 O.3 1 UNK -0.4815 13 O1 4.7525 0.3524 3.5163 O.3 1 UNK -0.4913 14 C11 3.9652 0.4295 4.7064 C.3 1 UNK 0.0790 15 O2 6.1531 0.1811 1.1584 O.3 1 UNK -0.4914 16 C12 6.8186 0.0787 -0.1021 C.3 1 UNK 0.0790 17 H -0.5029 1.8710 0.8999 H 1 UNK 0.0271 18 H1 -0.5525 1.8800 -0.8467 H 1 UNK 0.0271 19 H2 0.9848 1.8963 -0.0162 H 1 UNK 0.0271 20 H3 -1.9237 -0.1890 0.9154 H 1 UNK 0.0271 21 H4 -1.4248 -1.5981 0.0107 H 1 UNK 0.0271 22 H5 -1.9619 -0.1644 -0.8313 H 1 UNK 0.0271 23 H6 0.1296 -0.6728 -2.1011 H 1 UNK 0.0611 24 H7 2.4870 -0.9874 -2.1176 H 1 UNK 0.0623 25 H8 4.6622 -0.2979 -0.9143 H 1 UNK 0.0662 26 H9 2.1929 0.0078 3.2533 H 1 UNK 0.0692 27 H10 4.6022 0.6262 5.5433 H 1 UNK 0.0660 28 H11 3.4547 -0.4987 4.8571 H 1 UNK 0.0660 29 H12 3.2492 1.2187 4.6099 H 1 UNK 0.0660 30 H13 7.8695 0.2250 0.0365 H 1 UNK 0.0660 31 H14 6.4392 0.8258 -0.7675 H 1 UNK 0.0660 32 H15 6.6455 -0.8914 -0.5191 H 1 UNK 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 FDBD02269 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6252 2.4568 2.7395 C.3 1 UNK -0.0616 2 C1 -3.2808 1.0551 2.2321 C.3 1 UNK -0.0297 3 C2 -2.0606 0.5248 2.9876 C.3 1 UNK -0.0616 4 C3 -4.4704 0.1216 2.4656 C.3 1 UNK 0.0838 5 C4 -5.6723 0.6439 1.7215 C.ar 1 UNK -0.0332 6 C5 -5.6263 0.7825 0.3465 C.ar 1 UNK -0.0543 7 C6 -6.7265 1.2614 -0.3378 C.ar 1 UNK -0.0195 8 C7 -7.8785 1.6032 0.3556 C.ar 1 UNK 0.1269 9 C8 -7.9223 1.4628 1.7351 C.ar 1 UNK -0.0195 10 C9 -6.8212 0.9785 2.4143 C.ar 1 UNK -0.0543 11 O -8.9621 2.0750 -0.3153 O.3 1 UNK -0.4342 12 C10 -10.1134 2.4068 0.4634 C.3 1 UNK 0.3893 13 F -10.5592 1.2692 1.1447 F 1 UNK -0.1663 14 F1 -9.7802 3.4031 1.3873 F 1 UNK -0.1663 15 C11 -4.1312 -1.2590 1.9658 C.2 1 UNK 0.3164 16 O1 -4.7971 -1.7668 1.0949 O.2 1 UNK -0.2501 17 O2 -3.0893 -1.9247 2.4884 O.3 1 UNK -0.4410 18 C12 -2.8211 -3.2498 1.9588 C.3 1 UNK 0.2129 19 C13 -1.8954 -3.1447 0.8192 C.1 1 UNK 0.1123 20 N -1.1810 -3.0636 -0.0604 N.1 1 UNK -0.1923 21 C14 -2.1996 -4.1040 3.0337 C.ar 1 UNK 0.0103 22 C15 -1.3433 -3.5356 3.9589 C.ar 1 UNK -0.0538 23 C16 -0.7718 -4.3162 4.9465 C.ar 1 UNK -0.0579 24 C17 -1.0547 -5.6670 5.0111 C.ar 1 UNK -0.0193 25 C18 -1.9135 -6.2398 4.0841 C.ar 1 UNK 0.1288 26 C19 -2.4902 -5.4527 3.0973 C.ar 1 UNK -0.0116 27 O3 -2.1933 -7.5681 4.1455 O.3 1 UNK -0.4560 28 C20 -2.9519 -8.1066 3.1551 C.ar 1 UNK 0.1284 29 C21 -2.3484 -8.5968 2.0058 C.ar 1 UNK -0.0193 30 C22 -3.1220 -9.1437 1.0005 C.ar 1 UNK -0.0583 31 C23 -4.4965 -9.2025 1.1384 C.ar 1 UNK -0.0615 32 C24 -5.1005 -8.7143 2.2825 C.ar 1 UNK -0.0583 33 C25 -4.3310 -8.1724 3.2937 C.ar 1 UNK -0.0193 34 H -2.7933 3.1096 2.5762 H 1 UNK 0.0233 35 H1 -3.8445 2.4134 3.7859 H 1 UNK 0.0233 36 H2 -4.4786 2.8276 2.2113 H 1 UNK 0.0233 37 H3 -3.0614 1.0985 1.1857 H 1 UNK 0.0306 38 H4 -2.2801 0.4815 4.0339 H 1 UNK 0.0233 39 H5 -1.2286 1.1776 2.8244 H 1 UNK 0.0233 40 H6 -1.8197 -0.4555 2.6328 H 1 UNK 0.0233 41 H7 -4.6898 0.0782 3.5120 H 1 UNK 0.0465 42 H8 -4.7692 0.5279 -0.1689 H 1 UNK 0.0622 43 H9 -6.6916 1.3649 -1.3640 H 1 UNK 0.0654 44 H10 -8.7768 1.7200 2.2535 H 1 UNK 0.0654 45 H11 -6.8561 0.8663 3.4396 H 1 UNK 0.0622 46 H12 -10.8894 2.7634 -0.1813 H 1 UNK 0.1520 47 H13 -3.7376 -3.6962 1.6338 H 1 UNK 0.0948 48 H14 -1.1305 -2.5269 3.9120 H 1 UNK 0.0622 49 H15 -0.1334 -3.8896 5.6360 H 1 UNK 0.0619 50 H16 -0.6276 -6.2494 5.7482 H 1 UNK 0.0654 51 H17 -3.1357 -5.8748 2.4116 H 1 UNK 0.0658 52 H18 -1.3226 -8.5528 1.9022 H 1 UNK 0.0654 53 H19 -2.6736 -9.5087 0.1457 H 1 UNK 0.0619 54 H20 -5.0726 -9.6114 0.3862 H 1 UNK 0.0618 55 H21 -6.1270 -8.7548 2.3810 H 1 UNK 0.0619 56 H22 -4.7814 -7.8168 4.1514 H 1 UNK 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 FDBD02225 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.8725 1.3899 -0.1268 C.3 1 UNK -0.0597 2 C1 1.3997 1.0645 -0.3835 C.3 1 UNK -0.0085 3 C2 1.2999 -0.0439 -1.3998 C.ar 1 UNK 0.0985 4 C3 1.2270 0.1155 -2.7868 C.ar 1 UNK 0.1437 5 C4 1.1492 -1.1693 -3.2994 C.ar 1 UNK 0.3127 6 C5 1.0542 -1.5503 -4.7163 C.2 1 UNK 0.3125 7 O -0.0335 -1.6143 -5.2573 O.2 1 UNK -0.2635 8 N 2.1721 -1.8286 -5.4157 N.am 1 UNK -0.3022 9 C6 2.0717 -2.3199 -6.7923 C.3 1 UNK 0.0373 10 C7 3.4543 -2.5520 -7.3449 C.ar 1 UNK -0.0303 11 C8 4.1184 -1.5303 -7.9975 C.ar 1 UNK -0.0568 12 C9 5.3867 -1.7432 -8.5044 C.ar 1 UNK -0.0578 13 C10 5.9911 -2.9778 -8.3584 C.ar 1 UNK -0.0420 14 C11 5.3274 -3.9994 -7.7050 C.ar 1 UNK -0.0578 15 C12 4.0608 -3.7851 -7.1943 C.ar 1 UNK -0.0568 16 C13 7.3733 -3.2103 -8.9119 C.3 1 UNK -0.0127 17 C14 8.3556 -2.2380 -8.2557 C.3 1 UNK -0.0560 18 C15 7.8055 -4.6482 -8.6174 C.3 1 UNK -0.0560 19 C16 7.3622 -2.9808 -10.4245 C.3 1 UNK -0.0560 20 N1 1.1786 -2.0118 -2.2227 N.ar 1 UNK -0.1044 21 C17 1.1200 -3.4739 -2.2930 C.3 1 UNK 0.1648 22 N2 1.2719 -1.3260 -1.1408 N.ar 1 UNK -0.1654 23 Cl 1.2328 1.6057 -3.6772 Cl 1 UNK -0.0745 24 H 2.9434 2.1768 0.5947 H 1 UNK 0.0233 25 H1 3.3335 1.7014 -1.0408 H 1 UNK 0.0233 26 H2 3.3706 0.5190 0.2452 H 1 UNK 0.0233 27 H3 0.9016 1.9354 -0.7555 H 1 UNK 0.0327 28 H4 0.9387 0.7530 0.5305 H 1 UNK 0.0327 29 H5 3.0562 -1.7018 -5.0016 H 1 UNK 0.1495 30 H6 1.5643 -1.5948 -7.3937 H 1 UNK 0.0512 31 H7 1.5240 -3.2390 -6.8039 H 1 UNK 0.0512 32 H8 3.6673 -0.6085 -8.1063 H 1 UNK 0.0621 33 H9 5.8823 -0.9804 -8.9918 H 1 UNK 0.0621 34 H10 5.7775 -4.9220 -7.5985 H 1 UNK 0.0621 35 H11 3.5680 -4.5457 -6.7006 H 1 UNK 0.0621 36 H12 8.3633 -2.3985 -7.1978 H 1 UNK 0.0238 37 H13 8.0534 -1.2324 -8.4617 H 1 UNK 0.0238 38 H14 9.3370 -2.4031 -8.6487 H 1 UNK 0.0238 39 H15 7.8133 -4.8087 -7.5595 H 1 UNK 0.0238 40 H16 8.7869 -4.8132 -9.0104 H 1 UNK 0.0238 41 H17 7.1185 -5.3282 -9.0763 H 1 UNK 0.0238 42 H18 7.0600 -1.9753 -10.6305 H 1 UNK 0.0238 43 H19 6.6752 -3.6608 -10.8834 H 1 UNK 0.0238 44 H20 8.3436 -3.1458 -10.8175 H 1 UNK 0.0238 45 H21 1.0445 -3.7791 -3.3158 H 1 UNK 0.1016 46 H22 0.2650 -3.8230 -1.7526 H 1 UNK 0.1016 47 H23 2.0077 -3.8876 -1.8620 H 1 UNK 0.1016 48 H24 1.3164 -1.7135 -0.2369 H 1 UNK 0.2362 @BOND 1 1 2 1 2 2 3 1 3 3 22 ar 4 3 4 ar 5 4 5 ar 6 4 23 1 7 5 6 1 8 5 20 ar 9 6 7 2 10 6 8 am 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 16 18 1 22 16 19 1 23 20 21 1 24 20 22 ar 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 FDBD01918 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5870 1.6232 -0.4237 C.3 1 UNK -0.0379 2 C1 -1.1288 0.2249 -0.0985 C.ar 1 UNK -0.0289 3 C2 -0.8770 -0.6744 -1.1162 C.ar 1 UNK -0.0503 4 C3 -0.4566 -1.9576 -0.8186 C.ar 1 UNK 0.0072 5 C4 -0.2867 -2.3451 0.4981 C.ar 1 UNK -0.0532 6 C5 -0.5362 -1.4508 1.5203 C.ar 1 UNK -0.0399 7 C6 -0.9537 -0.1592 1.2246 C.ar 1 UNK 0.0366 8 N -1.2072 0.7488 2.2572 N.am 1 UNK -0.2813 9 C7 -1.6996 0.3117 3.4332 C.2 1 UNK 0.2490 10 O -2.0029 -0.8575 3.5681 O.2 1 UNK -0.2698 11 C8 -1.8709 1.2549 4.5596 C.ar 1 UNK 0.0501 12 C9 -1.5302 2.5962 4.4078 C.ar 1 UNK -0.0488 13 C10 -1.6919 3.4743 5.4629 C.ar 1 UNK -0.0600 14 C11 -2.1919 3.0297 6.6737 C.ar 1 UNK -0.0478 15 C12 -2.5363 1.7011 6.8432 C.ar 1 UNK 0.0262 16 C13 -2.3847 0.8029 5.7892 C.ar 1 UNK 0.0619 17 C14 -2.7513 -0.6190 5.9649 C.2 1 UNK 0.2463 18 O1 -3.8812 -0.9907 5.7150 O.2 1 UNK -0.2701 19 N1 -1.8324 -1.5028 6.4021 N.am 1 UNK -0.3047 20 C15 -2.1955 -2.9114 6.5761 C.3 1 UNK 0.0485 21 C16 -3.3305 -3.0232 7.5960 C.3 1 UNK -0.0424 22 C17 -2.6554 -3.4888 5.2359 C.3 1 UNK -0.0424 23 C18 -0.9799 -3.6932 7.0781 C.3 1 UNK 0.0861 24 S -0.5253 -3.1068 8.7334 S.O2 1 UNK -0.0318 25 O2 -0.0887 -1.7584 8.6319 O.2 1 UNK -0.1745 26 O3 -1.5770 -3.4298 9.6328 O.2 1 UNK -0.1745 27 C19 0.9071 -4.1505 9.1203 C.3 1 UNK 0.0545 28 I -3.2919 1.0407 8.6822 I 1 UNK -0.0430 29 C20 -0.1833 -2.9362 -1.9316 C.3 1 UNK 0.3230 30 C21 1.0444 -2.4796 -2.7222 C.3 1 UNK 0.4362 31 F 2.1725 -2.5191 -1.8957 F 1 UNK -0.1666 32 F1 1.2376 -3.3304 -3.8159 F 1 UNK -0.1666 33 F2 0.8457 -1.1720 -3.1780 F 1 UNK -0.1666 34 C22 0.0782 -4.3224 -1.3390 C.3 1 UNK 0.4362 35 F3 -1.0120 -4.7057 -0.5505 F 1 UNK -0.1666 36 F4 0.2527 -5.2468 -2.3745 F 1 UNK -0.1666 37 F5 1.2329 -4.2821 -0.5503 F 1 UNK -0.1666 38 F6 -1.2914 -2.9948 -2.7836 F 1 UNK -0.2177 39 H -0.7190 2.2719 -0.5411 H 1 UNK 0.0278 40 H1 -2.1599 1.6114 -1.3509 H 1 UNK 0.0278 41 H2 -2.2136 1.9977 0.3858 H 1 UNK 0.0278 42 H3 -1.0091 -0.3751 -2.1454 H 1 UNK 0.0625 43 H4 0.0411 -3.3483 0.7272 H 1 UNK 0.0622 44 H5 -0.4033 -1.7540 2.5483 H 1 UNK 0.0636 45 H6 -1.0287 1.6934 2.1272 H 1 UNK 0.1551 46 H7 -1.1393 2.9506 3.4655 H 1 UNK 0.0625 47 H8 -1.4258 4.5139 5.3415 H 1 UNK 0.0618 48 H9 -2.3139 3.7243 7.4917 H 1 UNK 0.0628 49 H10 -0.9307 -1.2062 6.6015 H 1 UNK 0.1496 50 H11 -4.1965 -2.4662 7.2384 H 1 UNK 0.0251 51 H12 -3.6007 -4.0712 7.7255 H 1 UNK 0.0251 52 H13 -3.0029 -2.6119 8.5507 H 1 UNK 0.0251 53 H14 -1.8468 -3.4091 4.5093 H 1 UNK 0.0251 54 H15 -2.9256 -4.5368 5.3654 H 1 UNK 0.0251 55 H16 -3.5214 -2.9318 4.8783 H 1 UNK 0.0251 56 H17 -1.2238 -4.7546 7.1229 H 1 UNK 0.0521 57 H18 -0.1433 -3.5411 6.3962 H 1 UNK 0.0521 58 H19 1.6883 -3.9849 8.3784 H 1 UNK 0.0464 59 H20 1.2859 -3.8952 10.1100 H 1 UNK 0.0464 60 H21 0.6077 -5.1985 9.1051 H 1 UNK 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 FDBD01978 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5133 2.3427 -0.2695 C.ar 1 UNK -0.0563 2 C1 1.5974 2.9317 -0.8948 C.ar 1 UNK -0.0255 3 C2 2.8183 2.2847 -0.9250 C.ar 1 UNK 0.1383 4 C3 2.9559 1.0303 -0.3200 C.ar 1 UNK 0.1073 5 C4 1.8538 0.4421 0.3108 C.ar 1 UNK 0.1383 6 C5 0.6403 1.1032 0.3310 C.ar 1 UNK -0.0255 7 F 1.9755 -0.7688 0.8975 F 1 UNK -0.2046 8 C6 4.2544 0.3321 -0.3475 C.2 1 UNK 0.2570 9 O 5.0593 0.5102 0.5458 O.2 1 UNK -0.2695 10 N 4.5489 -0.5035 -1.3632 N.am 1 UNK -0.2357 11 C7 5.7358 -1.1416 -1.3883 C.2 1 UNK 0.3104 12 O1 6.5406 -0.9635 -0.4950 O.2 1 UNK -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK -0.2678 14 C8 7.2959 -2.5758 -2.4747 C.ar 1 UNK 0.0548 15 C9 8.0411 -2.7632 -1.3185 C.ar 1 UNK -0.0171 16 C10 9.2884 -3.3536 -1.3889 C.ar 1 UNK 0.0846 17 C11 9.7966 -3.7591 -2.6156 C.ar 1 UNK 0.1470 18 C12 9.0529 -3.5722 -3.7708 C.ar 1 UNK 0.0019 19 C13 7.8026 -2.9868 -3.7011 C.ar 1 UNK 0.0657 20 Cl 6.8714 -2.7535 -5.1475 Cl 1 UNK -0.0815 21 O2 11.0247 -4.3393 -2.6843 O.3 1 UNK -0.4282 22 C14 11.4852 -4.7319 -3.9788 C.3 1 UNK 0.4404 23 C15 12.8746 -5.3609 -3.8568 C.3 1 UNK 0.2962 24 C16 13.3677 -5.7812 -5.2428 C.3 1 UNK 0.4300 25 F1 13.4357 -4.6580 -6.0740 F 1 UNK -0.1672 26 F2 14.6382 -6.3563 -5.1312 F 1 UNK -0.1672 27 F3 12.4802 -6.7137 -5.7905 F 1 UNK -0.1672 28 F4 13.7622 -4.4284 -3.3091 F 1 UNK -0.2254 29 F5 10.5977 -5.6644 -4.5266 F 1 UNK -0.1602 30 F6 11.5532 -3.6087 -4.8101 F 1 UNK -0.1602 31 Cl1 10.2204 -3.5881 0.0568 Cl 1 UNK -0.0797 32 F7 3.8757 2.8613 -1.5371 F 1 UNK -0.2046 33 H -0.4368 2.8557 -0.2461 H 1 UNK 0.0619 34 H1 1.4894 3.8998 -1.3611 H 1 UNK 0.0646 35 H2 -0.2112 0.6510 0.8176 H 1 UNK 0.0646 36 H3 3.9066 -0.6456 -2.0761 H 1 UNK 0.1594 37 H4 5.3664 -2.1644 -3.0860 H 1 UNK 0.1564 38 H5 7.6461 -2.4472 -0.3643 H 1 UNK 0.0652 39 H6 9.4489 -3.8878 -4.7248 H 1 UNK 0.0670 40 H7 12.8217 -6.2360 -3.2091 H 1 UNK 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 FDBD02232 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.2866 1.5098 -3.0414 C.ar 1 UNK -0.0586 2 C1 1.2977 2.1531 -2.3126 C.ar 1 UNK -0.0436 3 C2 0.2951 1.4022 -1.7290 C.ar 1 UNK 0.0279 4 N 0.2725 0.0900 -1.8588 N.ar 1 UNK -0.2583 5 C3 1.1960 -0.5550 -2.5443 C.ar 1 UNK 0.0584 6 C4 2.2293 0.1294 -3.1562 C.ar 1 UNK -0.0388 7 C5 1.1242 -2.0557 -2.6616 C.3 1 UNK 0.0567 8 N1 1.7523 -2.6695 -1.4840 N.pl3 1 UNK -0.2829 9 C6 1.5372 -4.0498 -1.4642 C.ar 1 UNK 0.3176 10 C7 1.3155 -4.8442 -2.5490 C.ar 1 UNK 0.1421 11 C8 1.1494 -6.1689 -2.0846 C.ar 1 UNK 0.1943 12 C9 0.8968 -7.3198 -2.8983 C.1 1 UNK 0.1238 13 N2 0.6964 -8.2329 -3.5438 N.1 1 UNK -0.1891 14 N3 1.2687 -6.1598 -0.7679 N.ar 1 UNK -0.1443 15 N4 1.5173 -4.8445 -0.3565 N.ar 1 UNK -0.0509 16 C10 1.7047 -4.4179 0.9650 C.ar 1 UNK 0.2760 17 C11 0.8893 -3.4279 1.4994 C.ar 1 UNK 0.1168 18 C12 1.0771 -3.0095 2.8034 C.ar 1 UNK -0.0252 19 C13 2.0753 -3.5745 3.5756 C.ar 1 UNK 0.0580 20 C14 2.8890 -4.5596 3.0470 C.ar 1 UNK -0.0252 21 C15 2.7027 -4.9877 1.7459 C.ar 1 UNK 0.1168 22 Cl 3.7249 -6.2245 1.0832 Cl 1 UNK -0.0766 23 C16 2.2772 -3.1153 4.9967 C.3 1 UNK 0.4175 24 F 1.4943 -3.8953 5.8545 F 1 UNK -0.1659 25 F1 3.6257 -3.2510 5.3435 F 1 UNK -0.1659 26 F2 1.8990 -1.7733 5.1112 F 1 UNK -0.1659 27 Cl1 -0.3635 -2.7170 0.5305 Cl 1 UNK -0.0766 28 S 1.2476 -4.3151 -4.2283 S.3 1 UNK -0.0447 29 C17 2.9712 -4.4648 -4.7733 C.3 1 UNK 0.2898 30 F3 3.7831 -3.6438 -3.9834 F 1 UNK -0.1966 31 F4 3.3872 -5.7943 -4.6449 F 1 UNK -0.1966 32 H 3.0471 2.0459 -3.4877 H 1 UNK 0.0619 33 H1 1.3103 3.1796 -2.2074 H 1 UNK 0.0633 34 H2 -0.4445 1.8737 -1.1853 H 1 UNK 0.0829 35 H3 2.9490 -0.3807 -3.6917 H 1 UNK 0.0636 36 H4 1.6398 -2.3695 -3.5451 H 1 UNK 0.0528 37 H5 0.1001 -2.3604 -2.7191 H 1 UNK 0.0528 38 H6 2.2577 -2.1740 -0.7997 H 1 UNK 0.1520 39 H7 1.1953 -6.9441 -0.1773 H 1 UNK 0.2380 40 H8 0.4716 -2.2745 3.2011 H 1 UNK 0.0640 41 H9 3.6362 -4.9757 3.6245 H 1 UNK 0.0640 42 H10 3.0488 -4.1641 -5.7973 H 1 UNK 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 ar 11 9 10 ar 12 10 11 ar 13 10 28 1 14 11 12 1 15 11 14 ar 16 12 13 3 17 14 15 ar 18 15 16 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 17 27 1 23 18 19 ar 24 19 20 ar 25 19 23 1 26 20 21 ar 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 FDBD02247 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8433 0.3119 4.0585 C.3 1 UNK -0.0440 2 C1 -1.6170 -0.8046 3.0719 C.2 1 UNK -0.0793 3 C2 -0.4309 -0.9827 2.5451 C.2 1 UNK -0.0809 4 C3 0.7072 -0.0711 2.9256 C.3 1 UNK -0.0033 5 C4 2.1076 -0.4481 2.4380 C.3 1 UNK 0.0688 6 C5 2.2433 -1.7025 1.6140 C.2 1 UNK 0.3119 7 O 2.5256 -1.6276 0.4416 O.2 1 UNK -0.2505 8 O1 2.0504 -2.9031 2.1825 O.3 1 UNK -0.4562 9 C6 2.1975 -4.0681 1.3285 C.3 1 UNK 0.1315 10 C7 3.6307 -4.6204 1.4239 C.3 1 UNK 0.0512 11 C8 3.4506 -6.0257 1.9567 C.2 1 UNK 0.1637 12 O2 4.3343 -6.8251 2.1851 O.2 1 UNK -0.2922 13 C9 2.0207 -6.2437 2.1456 C.2 1 UNK 0.0044 14 C10 1.3018 -5.1827 1.8081 C.2 1 UNK -0.0252 15 C11 -0.2007 -5.1013 1.8919 C.3 1 UNK -0.0396 16 C12 1.4285 -7.5285 2.6651 C.3 1 UNK 0.0058 17 C13 1.8789 -8.6959 1.8181 C.2 1 UNK -0.0804 18 C14 2.2413 -9.7047 2.5628 C.2 1 UNK -0.0873 19 C15 2.0932 -9.3783 4.0307 C.3 1 UNK -0.0339 20 C16 1.9699 -7.8377 4.0802 C.3 1 UNK -0.0392 21 C17 1.3707 0.7352 1.8073 C.3 1 UNK -0.0144 22 C18 0.8280 0.5543 0.3883 C.3 1 UNK -0.0585 23 C19 1.8683 2.1410 2.1496 C.3 1 UNK -0.0585 24 C20 -2.7551 -1.7161 2.6914 C.3 1 UNK -0.0440 25 H -0.9296 0.8492 4.2048 H 1 UNK 0.0274 26 H1 -2.1697 -0.0974 4.9917 H 1 UNK 0.0274 27 H2 -2.5912 0.9766 3.6795 H 1 UNK 0.0274 28 H3 -0.2759 -1.7473 1.8695 H 1 UNK 0.0575 29 H4 0.2743 0.1654 3.8751 H 1 UNK 0.0356 30 H5 3.0606 -0.5847 2.9049 H 1 UNK 0.0425 31 H6 1.9544 -3.7638 0.3319 H 1 UNK 0.0786 32 H7 4.2204 -4.0323 2.0956 H 1 UNK 0.0385 33 H8 4.1418 -4.6001 0.4841 H 1 UNK 0.0385 34 H9 -0.5247 -4.1370 1.5602 H 1 UNK 0.0276 35 H10 -0.5101 -5.2526 2.9050 H 1 UNK 0.0276 36 H11 -0.6340 -5.8566 1.2701 H 1 UNK 0.0276 37 H12 0.3656 -7.4059 2.6550 H 1 UNK 0.0392 38 H13 1.8975 -8.6956 0.7863 H 1 UNK 0.0575 39 H14 2.5840 -10.6068 2.1971 H 1 UNK 0.0569 40 H15 2.9520 -9.7058 4.5785 H 1 UNK 0.0308 41 H16 1.2486 -9.8662 4.4705 H 1 UNK 0.0308 42 H17 1.2835 -7.5243 4.8388 H 1 UNK 0.0277 43 H18 2.8831 -7.3335 4.3187 H 1 UNK 0.0277 44 H19 0.5090 -0.4583 0.2548 H 1 UNK 0.0235 45 H20 1.5974 0.7821 -0.3196 H 1 UNK 0.0235 46 H21 -0.0019 1.2126 0.2372 H 1 UNK 0.0235 47 H22 2.2240 2.1576 3.1586 H 1 UNK 0.0235 48 H23 1.0648 2.8395 2.0432 H 1 UNK 0.0235 49 H24 2.6641 2.4090 1.4864 H 1 UNK 0.0235 50 H25 -3.6393 -1.4211 3.2169 H 1 UNK 0.0274 51 H26 -2.5063 -2.7242 2.9497 H 1 UNK 0.0274 52 H27 -2.9278 -1.6502 1.6375 H 1 UNK 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 FDBD02325 85 88 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1530 0.8281 -2.2893 C.3 1 UNK 0.0122 2 C1 -0.0702 -0.1753 -1.1680 C.2 1 UNK 0.2104 3 O -0.3671 0.1517 -0.0385 O.2 1 UNK -0.2761 4 N 0.3340 -1.4360 -1.4204 N.am 1 UNK -0.3053 5 C2 0.4145 -2.4115 -0.3303 C.3 1 UNK 0.1023 6 H 0.7283 -1.9097 0.5850 H 1 UNK 0.0575 7 C3 1.4301 -3.4999 -0.6914 C.3 1 UNK 0.1065 8 H1 2.4208 -3.0561 -0.7895 H 1 UNK 0.0640 9 C4 1.4486 -4.5543 0.4195 C.3 1 UNK 0.1112 10 H2 1.7827 -4.0966 1.3506 H 1 UNK 0.0646 11 C5 0.0362 -5.1155 0.6033 C.3 1 UNK 0.1130 12 H3 -0.2815 -5.6086 -0.3154 H 1 UNK 0.0647 13 C6 0.0342 -6.1264 1.7518 C.3 1 UNK 0.0730 14 O1 -1.2549 -6.7355 1.8480 O.3 1 UNK -0.3924 15 O2 -0.8636 -4.0475 0.9066 O.3 1 UNK -0.3412 16 C7 -0.9583 -3.0543 -0.1165 C.3 1 UNK 0.1808 17 H4 -1.2889 -3.5195 -1.0452 H 1 UNK 0.0930 18 O3 -1.8996 -2.0535 0.2766 O.3 1 UNK -0.3408 19 C8 -3.2526 -2.5115 0.3158 C.3 1 UNK 0.1177 20 H5 -3.3682 -3.3638 -0.3538 H 1 UNK 0.0650 21 C9 -4.1878 -1.3829 -0.1263 C.3 1 UNK 0.1133 22 H6 -4.0416 -0.5162 0.5183 H 1 UNK 0.0647 23 C10 -3.8763 -1.0000 -1.5745 C.3 1 UNK 0.0730 24 O4 -4.6633 0.1329 -1.9474 O.3 1 UNK -0.3924 25 O5 -5.5435 -1.8246 -0.0309 O.3 1 UNK -0.3412 26 C11 -5.9484 -2.1840 1.2916 C.3 1 UNK 0.1807 27 H7 -5.8253 -1.3277 1.9548 H 1 UNK 0.0930 28 C12 -5.0839 -3.3447 1.7907 C.3 1 UNK 0.1023 29 H8 -5.2374 -4.2142 1.1516 H 1 UNK 0.0575 30 C13 -3.6096 -2.9313 1.7451 C.3 1 UNK 0.1069 31 H9 -2.9855 -3.7727 2.0462 H 1 UNK 0.0640 32 O6 -3.3933 -1.8334 2.6338 O.3 1 UNK -0.3871 33 N1 -5.4581 -3.6771 3.1676 N.am 1 UNK -0.3053 34 C14 -6.4883 -4.5137 3.4027 C.2 1 UNK 0.2104 35 O7 -7.1055 -4.9915 2.4744 O.2 1 UNK -0.2761 36 C15 -6.8732 -4.8556 4.8190 C.3 1 UNK 0.0122 37 O8 -7.3205 -2.5828 1.2781 O.3 1 UNK -0.3430 38 C16 -8.2274 -1.5338 0.9330 C.3 1 UNK 0.0980 39 H10 -7.8165 -0.5723 1.2409 H 1 UNK 0.0628 40 C17 -9.5811 -1.7670 1.6185 C.3 1 UNK 0.0502 41 H11 -9.6651 -2.8057 1.9380 H 1 UNK 0.0386 42 C18 -9.7285 -0.8338 2.8220 C.3 1 UNK 0.0529 43 O9 -10.9383 -1.1411 3.5177 O.3 1 UNK -0.3945 44 C19 -10.6589 -1.4486 0.5654 C.3 1 UNK 0.1351 45 H12 -11.0578 -0.4371 0.6419 H 1 UNK 0.0761 46 C20 -9.9794 -1.7567 -0.7989 C.3 1 UNK 0.1212 47 H13 -10.3818 -1.1556 -1.6143 H 1 UNK 0.0610 48 C21 -8.4750 -1.5348 -0.5816 C.3 1 UNK 0.1076 49 H14 -7.9107 -2.3425 -1.0479 H 1 UNK 0.0642 50 O10 -8.0831 -0.2814 -1.1451 O.3 1 UNK -0.3870 51 N2 -10.2640 -3.1929 -0.9625 N.2 1 UNK -0.2270 52 C22 -11.2098 -3.5194 -0.1355 C.2 1 UNK 0.2807 53 N3 -11.7082 -4.7950 -0.0318 N.pl3 1 UNK -0.2918 54 C23 -11.1710 -5.8625 -0.8792 C.3 1 UNK 0.0044 55 C24 -12.7769 -5.0882 0.9264 C.3 1 UNK 0.0044 56 O11 -11.6700 -2.4783 0.6279 O.2 1 UNK -0.4596 57 O12 2.3407 -5.6112 0.0599 O.3 1 UNK -0.3865 58 O13 1.0559 -4.1117 -1.9274 O.3 1 UNK -0.3871 59 H15 0.8009 1.3470 -2.3838 H 1 UNK 0.0322 60 H16 -0.3801 0.3124 -3.2223 H 1 UNK 0.0322 61 H17 -0.9399 1.5507 -2.0728 H 1 UNK 0.0322 62 H18 0.5715 -1.6975 -2.3238 H 1 UNK 0.1492 63 H19 0.7852 -6.8933 1.5621 H 1 UNK 0.0584 64 H20 0.2651 -5.6150 2.6863 H 1 UNK 0.0584 65 H21 -1.3291 -7.3891 2.5568 H 1 UNK 0.2095 66 H22 -2.8185 -0.7535 -1.6657 H 1 UNK 0.0584 67 H23 -4.1120 -1.8380 -2.2306 H 1 UNK 0.0584 68 H24 -4.5172 0.4316 -2.8555 H 1 UNK 0.2095 69 H25 -3.6062 -2.0269 3.5571 H 1 UNK 0.2100 70 H26 -4.9645 -3.2950 3.9100 H 1 UNK 0.1492 71 H27 -6.2105 -4.3360 5.5111 H 1 UNK 0.0322 72 H28 -7.9026 -4.5466 5.0004 H 1 UNK 0.0322 73 H29 -6.7848 -5.9315 4.9699 H 1 UNK 0.0322 74 H30 -8.8796 -0.9685 3.4923 H 1 UNK 0.0562 75 H31 -9.7596 0.2002 2.4784 H 1 UNK 0.0562 76 H32 -11.0971 -0.5870 4.2942 H 1 UNK 0.2094 77 H33 -8.2237 -0.2182 -2.0997 H 1 UNK 0.2100 78 H34 -10.3349 -6.3435 -0.3715 H 1 UNK 0.0429 79 H35 -11.9506 -6.5992 -1.0734 H 1 UNK 0.0429 80 H36 -10.8279 -5.4391 -1.8232 H 1 UNK 0.0429 81 H37 -13.7448 -4.9446 0.4462 H 1 UNK 0.0429 82 H38 -12.6886 -6.1206 1.2645 H 1 UNK 0.0429 83 H39 -12.6925 -4.4173 1.7814 H 1 UNK 0.0429 84 H40 2.4020 -6.3156 0.7196 H 1 UNK 0.2100 85 H41 1.6565 -4.8119 -2.2173 H 1 UNK 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 50 1 75 50 77 1 76 51 52 2 77 52 53 1 78 52 56 1 79 53 54 1 80 53 55 1 81 54 78 1 82 54 79 1 83 54 80 1 84 55 81 1 85 55 82 1 86 55 83 1 87 57 84 1 88 58 85 1 @MOLECULE FDBD01923 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0361 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0046 3 C2 0.0057 -0.6889 -1.1980 C.ar 1 UNK -0.0250 4 C3 0.0240 -2.0712 -1.2062 C.ar 1 UNK 0.1288 5 C4 0.0391 -2.7720 -0.0142 C.ar 1 UNK 0.0024 6 C5 0.0359 -2.0920 1.1881 C.ar 1 UNK 0.1697 7 C6 0.0230 -0.7046 1.1991 C.ar 1 UNK 0.1500 8 O 0.0203 -0.0333 2.3807 O.3 1 UNK -0.5042 9 N 0.0521 -2.8428 2.4637 N.pl3 1 UNK 0.0601 10 O1 0.0682 -4.0606 2.4534 O.2 1 UNK -0.1260 11 O2 0.0493 -2.2426 3.5236 O.2 1 UNK -0.1260 12 N1 0.0269 -2.8024 -2.4932 N.pl3 1 UNK 0.0565 13 O3 0.0132 -2.1862 -3.5438 O.2 1 UNK -0.1261 14 O4 0.0429 -4.0203 -2.5017 O.2 1 UNK -0.1261 15 H -0.0184 1.8539 1.0210 H 1 UNK 0.0279 16 H1 -0.8993 1.8503 -0.4880 H 1 UNK 0.0279 17 H2 0.8479 1.8741 -0.4963 H 1 UNK 0.0279 18 H3 -0.0053 -0.1681 -2.0889 H 1 UNK 0.0644 19 H4 0.0528 -3.8039 -0.0229 H 1 UNK 0.0664 20 H5 0.0116 0.9036 2.3872 H 1 UNK 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 FDBD01961 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 B -0.0172 1.4158 0.0098 B 1 UNK 0.0000 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK 0.0000 3 O1 1.2028 2.1424 0.0021 O.3 1 UNK 0.0000 4 O2 -1.2564 2.1090 0.0195 O.3 1 UNK 0.0000 5 H 0.9209 -0.3149 -0.0041 H 1 UNK 0.0000 6 H1 1.9485 1.5221 -0.0040 H 1 UNK 0.0000 7 H2 -1.9850 1.4687 0.0238 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 4 7 1 @MOLECULE FDBD02054 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5392 0.0105 C.3 1 UNK 0.0345 2 C1 -0.5117 1.8960 1.4468 C.3 1 UNK 0.0345 3 C2 -0.7211 0.5206 2.1152 C.3 1 UNK 0.1390 4 Cl -2.4423 0.0056 1.9633 Cl 1 UNK -0.0906 5 O 0.1389 -0.3827 1.3883 O.3 1 UNK -0.3417 6 C3 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1390 7 Cl1 -1.5402 -0.6481 -0.6743 Cl 1 UNK -0.0906 8 C4 0.7365 2.5632 2.1046 C.3 1 UNK 0.1226 9 C5 1.7565 1.4234 2.2144 C.2 1 UNK 0.0586 10 C6 2.1740 1.1202 0.9985 C.2 1 UNK 0.0586 11 C7 1.4599 2.0382 -0.0009 C.3 1 UNK 0.1226 12 C8 1.3306 3.3386 0.8730 C.3 1 UNK 0.1665 13 Cl2 0.1654 4.5253 0.1767 Cl 1 UNK -0.0964 14 Cl3 2.9296 4.0888 1.2353 Cl 1 UNK -0.0964 15 Cl4 2.2314 2.2062 -1.6219 Cl 1 UNK -0.1085 16 Cl5 3.3338 -0.1085 0.5997 Cl 1 UNK -0.0851 17 Cl6 2.2746 0.6619 3.6859 Cl 1 UNK -0.0851 18 Cl7 0.4300 3.5305 3.5950 Cl 1 UNK -0.1085 19 H -0.5933 1.9411 -0.7979 H 1 UNK 0.0364 20 H1 -1.3843 2.5125 1.5058 H 1 UNK 0.0364 21 H2 -0.4926 0.5413 3.1603 H 1 UNK 0.0771 22 H3 0.7945 -0.3934 -0.6026 H 1 UNK 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 FDBD01935 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0322 1.5033 -0.0252 C.3 1 UNK -0.0397 2 C1 0.0392 -0.0037 -0.0241 C.ar 1 UNK -0.0501 3 C2 0.0216 -0.6947 -1.2220 C.ar 1 UNK -0.0571 4 C3 0.0284 -2.0755 -1.2245 C.ar 1 UNK -0.0400 5 C4 0.0530 -2.7706 -0.0220 C.ar 1 UNK 0.0349 6 C5 0.0706 -2.0737 1.1791 C.ar 1 UNK -0.0290 7 C6 0.0973 -2.8236 2.4860 C.3 1 UNK -0.0379 8 C7 0.0690 -0.6924 1.1744 C.ar 1 UNK -0.0542 9 N 0.0595 -4.1690 -0.0209 N.pl3 1 UNK -0.3056 10 C8 -0.6174 -4.8587 -0.9942 C.2 1 UNK 0.0796 11 N1 -1.3516 -4.2209 -1.8468 N.2 1 UNK -0.2797 12 C9 -2.0747 -4.9576 -2.8864 C.3 1 UNK 0.0297 13 H 0.0481 1.8608 0.9832 H 1 UNK 0.0278 14 H1 -0.8517 1.8555 -0.5146 H 1 UNK 0.0278 15 H2 0.8953 1.8636 -0.5450 H 1 UNK 0.0278 16 H3 0.0034 -0.1777 -2.1150 H 1 UNK 0.0621 17 H4 0.0152 -2.5905 -2.1187 H 1 UNK 0.0636 18 H5 0.0946 -3.8761 2.2934 H 1 UNK 0.0278 19 H6 -0.7654 -2.5645 3.0636 H 1 UNK 0.0278 20 H7 0.9816 -2.5626 3.0290 H 1 UNK 0.0278 21 H8 0.0901 -0.1739 2.0664 H 1 UNK 0.0623 22 H9 0.5499 -4.6584 0.6785 H 1 UNK 0.1530 23 H10 -0.5409 -5.8865 -1.0462 H 1 UNK 0.0996 24 H11 -2.6245 -4.2696 -3.4941 H 1 UNK 0.0472 25 H12 -2.7513 -5.6487 -2.4287 H 1 UNK 0.0472 26 H13 -1.3764 -5.4925 -3.4957 H 1 UNK 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 FDBD01860 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0328 1.3424 0.0368 C.2 1 UNK -0.0987 2 C1 0.0461 0.0137 0.0371 C.2 1 UNK -0.0692 3 C2 -1.2204 -0.7346 0.0144 C.2 1 UNK -0.0659 4 C3 -1.2078 -2.0586 -0.0962 C.2 1 UNK -0.0796 5 C4 0.0926 -2.7827 -0.3325 C.3 1 UNK -0.0058 6 C5 0.3433 -3.7469 0.7982 C.2 1 UNK 0.0013 7 C6 0.0171 -5.0309 0.7598 C.2 1 UNK -0.0255 8 C7 -0.6464 -5.7137 -0.4083 C.3 1 UNK -0.0397 9 C8 0.4033 -5.7132 2.0481 C.3 1 UNK 0.1315 10 C9 1.0406 -4.6174 2.9206 C.3 1 UNK 0.0512 11 C10 0.9784 -3.3752 2.0577 C.2 1 UNK 0.1634 12 O 1.3769 -2.2702 2.3613 O.2 1 UNK -0.2922 13 O1 1.3628 -6.7714 1.7878 O.3 1 UNK -0.4562 14 C11 1.3474 -7.8258 2.6184 C.2 1 UNK 0.3119 15 O2 0.5583 -7.8632 3.5326 O.2 1 UNK -0.2505 16 C12 2.3143 -8.9629 2.4106 C.3 1 UNK 0.0688 17 C13 2.5292 -9.9295 3.5769 C.3 1 UNK -0.0028 18 C14 2.7664 -11.3800 3.2439 C.2 1 UNK -0.0699 19 C15 2.7884 -12.2905 4.2143 C.2 1 UNK 0.0299 20 C16 2.5762 -11.8711 5.6461 C.3 1 UNK -0.0332 21 C17 3.0197 -13.7049 3.8895 C.2 1 UNK 0.3343 22 O3 3.1908 -14.0432 2.7348 O.2 1 UNK -0.2453 23 O4 3.0420 -14.6272 4.8724 O.3 1 UNK -0.4647 24 C18 3.2756 -16.0050 4.4783 C.3 1 UNK 0.0820 25 C19 3.6247 -8.9291 3.1996 C.3 1 UNK -0.0144 26 C20 4.8770 -9.4783 2.5134 C.3 1 UNK -0.0585 27 C21 3.8530 -7.7437 4.1396 C.3 1 UNK -0.0585 28 H 0.9212 1.8673 0.0527 H 1 UNK 0.0535 29 H1 -0.8659 1.8494 0.0206 H 1 UNK 0.0535 30 H2 0.9448 -0.4933 0.0533 H 1 UNK 0.0612 31 H3 -2.1185 -0.2312 0.0844 H 1 UNK 0.0614 32 H4 -2.0885 -2.5911 -0.0203 H 1 UNK 0.0575 33 H5 0.8923 -2.0734 -0.3803 H 1 UNK 0.0357 34 H6 0.0382 -3.3215 -1.2553 H 1 UNK 0.0357 35 H7 -0.8098 -5.0028 -1.1912 H 1 UNK 0.0276 36 H8 -1.5847 -6.1227 -0.0964 H 1 UNK 0.0276 37 H9 -0.0159 -6.5004 -0.7667 H 1 UNK 0.0276 38 H10 -0.4406 -6.1622 2.5289 H 1 UNK 0.0786 39 H11 2.0541 -4.8636 3.1594 H 1 UNK 0.0385 40 H12 0.5368 -4.4929 3.8563 H 1 UNK 0.0385 41 H13 2.0551 -9.0686 1.3779 H 1 UNK 0.0425 42 H14 1.9950 -10.1649 4.4736 H 1 UNK 0.0357 43 H15 2.9118 -11.6672 2.2634 H 1 UNK 0.0580 44 H16 2.4246 -10.8128 5.6890 H 1 UNK 0.0280 45 H17 3.4371 -12.1319 6.2255 H 1 UNK 0.0280 46 H18 1.7162 -12.3708 6.0404 H 1 UNK 0.0280 47 H19 3.2690 -16.6303 5.3465 H 1 UNK 0.0661 48 H20 4.2255 -16.0806 3.9915 H 1 UNK 0.0661 49 H21 2.5045 -16.3194 3.8064 H 1 UNK 0.0661 50 H22 4.6071 -10.2995 1.8828 H 1 UNK 0.0235 51 H23 5.5728 -9.8116 3.2548 H 1 UNK 0.0235 52 H24 5.3269 -8.7079 1.9227 H 1 UNK 0.0235 53 H25 2.9189 -7.4398 4.5638 H 1 UNK 0.0235 54 H26 4.2769 -6.9293 3.5901 H 1 UNK 0.0235 55 H27 4.5228 -8.0330 4.9222 H 1 UNK 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 FDBD02012 136 142 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9648 2.3907 0.0609 C.3 1 UNK -0.0650 2 C1 -1.2455 0.8894 -0.0299 C.3 1 UNK -0.0510 3 C2 -0.8726 0.3843 -1.4251 C.3 1 UNK -0.0174 4 C3 -1.7909 1.0312 -2.4639 C.3 1 UNK -0.0601 5 C4 -1.0350 -1.1362 -1.4773 C.3 1 UNK 0.0671 6 C5 -0.5422 -1.6547 -2.8299 C.3 1 UNK -0.0170 7 C6 0.9551 -1.3726 -2.9685 C.3 1 UNK -0.0601 8 C7 -0.7860 -3.1607 -2.9234 C.3 1 UNK -0.0432 9 C8 -2.2678 -3.4555 -2.6801 C.3 1 UNK 0.0019 10 C9 -2.6871 -2.8740 -1.3244 C.3 1 UNK 0.1741 11 C10 -4.1831 -3.1145 -1.1302 C.3 1 UNK 0.0387 12 C11 -4.6140 -2.6713 0.2677 C.3 1 UNK 0.1103 13 C12 -3.7592 -3.3771 1.3193 C.3 1 UNK 0.0113 14 C13 -2.2790 -3.1153 1.0403 C.3 1 UNK 0.0687 15 C14 -1.4398 -3.9220 2.0346 C.3 1 UNK -0.0078 16 C15 -1.3468 -3.2092 3.3574 C.2 1 UNK -0.0801 17 C16 -1.7435 -3.8118 4.4528 C.2 1 UNK -0.0475 18 C17 -2.3115 -5.2067 4.3595 C.3 1 UNK -0.0413 19 C18 -1.6193 -3.1406 5.7952 C.3 1 UNK 0.0884 20 C19 -2.9983 -3.0686 6.4625 C.3 1 UNK 0.0048 21 C20 -2.9671 -2.0465 7.6006 C.3 1 UNK -0.0563 22 C21 -4.0054 -2.6453 5.4279 C.2 1 UNK -0.0784 23 C22 -5.2936 -2.9511 5.5333 C.2 1 UNK -0.0652 24 C23 -6.1868 -2.5095 4.4526 C.2 1 UNK -0.0578 25 C24 -7.4650 -2.8489 4.4005 C.2 1 UNK -0.0094 26 C25 -8.2865 -3.6708 5.3558 C.3 1 UNK 0.0724 27 O -9.6410 -3.6925 4.9103 O.3 1 UNK -0.3661 28 C26 -9.7907 -2.9463 3.7014 C.3 1 UNK 0.1222 29 C27 -10.4295 -3.8190 2.6251 C.3 1 UNK 0.1052 30 C28 -10.2240 -3.2207 1.2548 C.2 1 UNK -0.0450 31 C29 -8.9868 -2.8798 0.9238 C.2 1 UNK -0.0658 32 C30 -7.9471 -3.1339 1.9937 C.3 1 UNK 0.1099 33 C31 -6.6053 -2.5970 1.5803 C.2 1 UNK 0.3175 34 O1 -6.0631 -1.7543 2.2554 O.2 1 UNK -0.2501 35 O2 -6.0066 -3.0450 0.4698 O.3 1 UNK -0.4606 36 C32 -8.4114 -2.4524 3.2808 C.3 1 UNK 0.1344 37 O3 -8.4140 -1.0368 3.1207 O.3 1 UNK -0.3804 38 C33 -11.3758 -3.0202 0.3039 C.3 1 UNK -0.0413 39 O4 -9.8382 -5.1193 2.6627 O.3 1 UNK -0.3848 40 O5 -1.1057 -1.8186 5.6206 O.3 1 UNK -0.3432 41 C34 0.3203 -1.7384 5.6658 C.3 1 UNK 0.1628 42 C35 0.7617 -0.3079 5.3457 C.3 1 UNK 0.0273 43 C36 0.2087 0.6399 6.4145 C.3 1 UNK 0.0915 44 C37 0.6929 0.1767 7.7919 C.3 1 UNK 0.1137 45 C38 0.2542 -1.2726 8.0175 C.3 1 UNK 0.0875 46 C39 0.7852 -1.7624 9.3662 C.3 1 UNK -0.0361 47 O6 0.7765 -2.0955 6.9722 O.3 1 UNK -0.3456 48 O7 0.1253 1.0116 8.8032 O.3 1 UNK -0.3429 49 C40 0.8971 2.1785 9.0943 C.3 1 UNK 0.1626 50 C41 0.0661 3.1407 9.9471 C.3 1 UNK 0.0272 51 C42 -0.2755 2.4653 11.2788 C.3 1 UNK 0.0911 52 C43 1.0235 2.0460 11.9740 C.3 1 UNK 0.1073 53 C44 1.8175 1.1261 11.0429 C.3 1 UNK 0.0871 54 C45 3.1442 0.7508 11.7061 C.3 1 UNK -0.0361 55 O8 2.0751 1.8041 9.8114 O.3 1 UNK -0.3456 56 O9 0.7147 1.3514 13.1841 O.3 1 UNK -0.3867 57 O10 -0.9903 3.3818 12.1101 O.3 1 UNK -0.3770 58 C46 -2.4088 3.3319 11.9446 C.3 1 UNK 0.0369 59 O11 0.6748 1.9673 6.1636 O.3 1 UNK -0.3770 60 C47 -0.1839 2.7346 5.3175 C.3 1 UNK 0.0369 61 O12 -1.9601 -3.5311 -0.2868 O.3 1 UNK -0.3448 62 O13 -2.4129 -1.4733 -1.3067 O.3 1 UNK -0.3447 63 H -1.2256 2.7439 1.0367 H 1 UNK 0.0230 64 H1 -1.5473 2.9075 -0.6730 H 1 UNK 0.0230 65 H2 0.0748 2.5706 -0.1175 H 1 UNK 0.0230 66 H3 -2.2851 0.7095 0.1485 H 1 UNK 0.0266 67 H4 -0.6630 0.3726 0.7040 H 1 UNK 0.0266 68 H5 0.1439 0.6419 -1.6378 H 1 UNK 0.0323 69 H6 -2.8074 0.7735 -2.2511 H 1 UNK 0.0233 70 H7 -1.5302 0.6780 -3.4397 H 1 UNK 0.0233 71 H8 -1.6774 2.0945 -2.4274 H 1 UNK 0.0233 72 H9 -0.4603 -1.5852 -0.6944 H 1 UNK 0.0602 73 H10 -1.0750 -1.1595 -3.6147 H 1 UNK 0.0323 74 H11 1.4857 -1.8687 -2.1829 H 1 UNK 0.0233 75 H12 1.1268 -0.3184 -2.9046 H 1 UNK 0.0233 76 H13 1.2999 -1.7334 -3.9150 H 1 UNK 0.0233 77 H14 -0.1968 -3.6636 -2.1853 H 1 UNK 0.0270 78 H15 -0.5097 -3.5062 -3.8977 H 1 UNK 0.0270 79 H16 -2.4257 -4.5138 -2.6788 H 1 UNK 0.0317 80 H17 -2.8531 -3.0093 -3.4568 H 1 UNK 0.0317 81 H18 -4.3916 -4.1571 -1.2499 H 1 UNK 0.0353 82 H19 -4.7245 -2.5468 -1.8579 H 1 UNK 0.0353 83 H20 -4.4931 -1.6121 0.3596 H 1 UNK 0.0736 84 H21 -3.9473 -4.4298 1.2825 H 1 UNK 0.0326 85 H22 -4.0089 -3.0012 2.2895 H 1 UNK 0.0326 86 H23 -2.0716 -2.0707 1.1439 H 1 UNK 0.0601 87 H24 -0.4552 -4.0535 1.6370 H 1 UNK 0.0332 88 H25 -1.9091 -4.8712 2.1887 H 1 UNK 0.0332 89 H26 -0.9718 -2.2488 3.4022 H 1 UNK 0.0573 90 H27 -2.3235 -5.5192 3.3362 H 1 UNK 0.0275 91 H28 -3.3093 -5.2121 4.7458 H 1 UNK 0.0275 92 H29 -1.7044 -5.8779 4.9303 H 1 UNK 0.0275 93 H30 -0.9532 -3.7042 6.4145 H 1 UNK 0.0650 94 H31 -3.2633 -4.0244 6.8638 H 1 UNK 0.0369 95 H32 -2.7029 -1.0860 7.2102 H 1 UNK 0.0236 96 H33 -2.2437 -2.3465 8.3297 H 1 UNK 0.0236 97 H34 -3.9330 -1.9923 8.0579 H 1 UNK 0.0236 98 H35 -3.6855 -2.1009 4.6116 H 1 UNK 0.0576 99 H36 -5.6539 -3.4790 6.3436 H 1 UNK 0.0615 100 H37 -5.8020 -1.9112 3.7050 H 1 UNK 0.0619 101 H38 -8.2381 -3.2382 6.3333 H 1 UNK 0.0608 102 H39 -7.9038 -4.6694 5.3920 H 1 UNK 0.0608 103 H40 -10.4358 -2.1055 3.8488 H 1 UNK 0.0658 104 H41 -11.4804 -3.8823 2.8163 H 1 UNK 0.0667 105 H42 -8.7503 -2.4719 0.0058 H 1 UNK 0.0581 106 H43 -7.8406 -4.1877 2.1456 H 1 UNK 0.0489 107 H44 -8.7104 -0.6188 3.9443 H 1 UNK 0.2108 108 H45 -12.2808 -3.3590 0.7634 H 1 UNK 0.0275 109 H46 -11.2000 -3.5783 -0.5919 H 1 UNK 0.0275 110 H47 -11.4644 -1.9810 0.0651 H 1 UNK 0.0275 111 H48 -8.8868 -5.0470 2.4880 H 1 UNK 0.2103 112 H49 0.7378 -2.4105 4.9455 H 1 UNK 0.0911 113 H50 0.3851 -0.0234 4.3854 H 1 UNK 0.0340 114 H51 1.8303 -0.2547 5.3357 H 1 UNK 0.0340 115 H52 -0.8609 0.6317 6.3869 H 1 UNK 0.0624 116 H53 1.7599 0.2407 7.8390 H 1 UNK 0.0649 117 H54 -0.8144 -1.3269 8.0145 H 1 UNK 0.0621 118 H55 1.8538 -1.7083 9.3697 H 1 UNK 0.0255 119 H56 0.4788 -2.7755 9.5235 H 1 UNK 0.0255 120 H57 0.3943 -1.1460 10.1486 H 1 UNK 0.0255 121 H58 1.1737 2.6599 8.1796 H 1 UNK 0.0910 122 H59 -0.8369 3.3891 9.4296 H 1 UNK 0.0340 123 H60 0.6255 4.0343 10.1299 H 1 UNK 0.0340 124 H61 -0.8841 1.6032 11.1016 H 1 UNK 0.0624 125 H62 1.6056 2.9139 12.2037 H 1 UNK 0.0645 126 H63 1.2520 0.2384 10.8504 H 1 UNK 0.0621 127 H64 3.7102 1.6382 11.8989 H 1 UNK 0.0255 128 H65 3.6992 0.1082 11.0550 H 1 UNK 0.0255 129 H66 2.9511 0.2436 12.6282 H 1 UNK 0.0255 130 H67 0.1869 0.5638 12.9792 H 1 UNK 0.2100 131 H68 -2.8693 4.0434 12.5977 H 1 UNK 0.0524 132 H69 -2.7612 2.3498 12.1816 H 1 UNK 0.0524 133 H70 -2.6580 3.5651 10.9305 H 1 UNK 0.0524 134 H71 0.2318 3.7107 5.1784 H 1 UNK 0.0524 135 H72 -1.1491 2.8194 5.7716 H 1 UNK 0.0524 136 H73 -0.2775 2.2483 4.3690 H 1 UNK 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 FDBD02051 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0720 2 C1 1.4183 1.9526 -0.0010 C.3 1 UNK 0.0177 3 C2 1.9951 1.8578 -1.4251 C.3 1 UNK 0.0177 4 C3 0.9537 1.2452 -2.3631 C.3 1 UNK 0.0720 5 O 0.9308 -0.1726 -2.1865 O.3 1 UNK -0.2675 6 S -0.2079 -0.6769 -1.3155 S.O 1 UNK 0.3055 7 O1 0.1454 -2.0333 -1.0813 O.2 1 UNK -0.1962 8 O2 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2675 9 C4 2.2304 3.3475 -1.8336 C.3 1 UNK 0.1212 10 C5 0.8177 3.9379 -1.9212 C.2 1 UNK 0.0586 11 C6 0.3235 4.0193 -0.6989 C.2 1 UNK 0.0586 12 C7 1.3761 3.4839 0.3070 C.3 1 UNK 0.1212 13 C8 2.6855 3.9488 -0.4531 C.3 1 UNK 0.1664 14 Cl 4.1735 3.1573 0.1872 Cl 1 UNK -0.0964 15 Cl1 2.8451 5.7435 -0.5193 Cl 1 UNK -0.0964 16 Cl2 1.1636 3.9786 2.0278 Cl 1 UNK -0.1086 17 Cl3 -1.2477 4.6251 -0.2767 Cl 1 UNK -0.0851 18 Cl4 0.0063 4.4182 -3.3788 Cl 1 UNK -0.0851 19 Cl5 3.3242 3.6282 -3.2392 Cl 1 UNK -0.1086 20 H -0.5179 1.7701 0.8903 H 1 UNK 0.0577 21 H1 -0.5352 1.7799 -0.8565 H 1 UNK 0.0577 22 H2 1.9960 1.3920 0.7038 H 1 UNK 0.0349 23 H3 2.8794 1.2574 -1.4744 H 1 UNK 0.0349 24 H4 1.2077 1.4745 -3.3769 H 1 UNK 0.0577 25 H5 -0.0113 1.6488 -2.1378 H 1 UNK 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 FDBD01926 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0652 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0547 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK -0.0391 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK 0.0173 5 N 1.4247 -2.4998 -2.4705 N.3 1 UNK -0.1888 6 S 1.9261 -4.0746 -2.5743 S.O2 1 UNK 0.1009 7 O 2.5583 -4.1581 -3.8442 O.2 1 UNK -0.1522 8 O1 2.6587 -4.2889 -1.3757 O.2 1 UNK -0.1522 9 C4 0.3905 -5.0403 -2.5631 C.3 1 UNK 0.4443 10 C5 0.7245 -6.5305 -2.6556 C.3 1 UNK 0.3999 11 C6 -0.5707 -7.3449 -2.6461 C.3 1 UNK 0.3857 12 C7 -0.2367 -8.8352 -2.7387 C.3 1 UNK 0.3841 13 C8 -1.5319 -9.6496 -2.7292 C.3 1 UNK 0.3841 14 C9 -1.1979 -11.1399 -2.8217 C.3 1 UNK 0.3868 15 C10 -2.4931 -11.9543 -2.8122 C.3 1 UNK 0.4087 16 C11 -2.1592 -13.4445 -2.9048 C.3 1 UNK 0.4603 17 F -1.3680 -13.8139 -1.8117 F 1 UNK -0.1648 18 F1 -3.3434 -14.1893 -2.8961 F 1 UNK -0.1648 19 F2 -1.4607 -13.6931 -4.0911 F 1 UNK -0.1648 20 F3 -3.1916 -11.7057 -1.6258 F 1 UNK -0.1889 21 F4 -3.2843 -11.5850 -3.9053 F 1 UNK -0.1889 22 F5 -0.4994 -11.3884 -4.0081 F 1 UNK -0.1919 23 F6 -0.4068 -11.5092 -1.7286 F 1 UNK -0.1919 24 F7 -2.2304 -9.4011 -1.5428 F 1 UNK -0.1920 25 F8 -2.3231 -9.2803 -3.8223 F 1 UNK -0.1920 26 F9 0.4618 -9.0837 -3.9251 F 1 UNK -0.1920 27 F10 0.5544 -9.2045 -1.6456 F 1 UNK -0.1920 28 F11 -1.2692 -7.0964 -1.4598 F 1 UNK -0.1919 29 F12 -1.3619 -6.9756 -3.7392 F 1 UNK -0.1919 30 F13 1.4230 -6.7791 -3.8420 F 1 UNK -0.1901 31 F14 1.5156 -6.8998 -1.5625 F 1 UNK -0.1901 32 F15 -0.3080 -4.7917 -1.3767 F 1 UNK -0.1726 33 F16 -0.4006 -4.6709 -3.6562 F 1 UNK -0.1726 34 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 35 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 36 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 37 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0263 38 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0263 39 H5 1.7220 -0.1271 -1.2644 H 1 UNK 0.0278 40 H6 0.2006 -0.1431 -2.1236 H 1 UNK 0.0278 41 H7 -0.2648 -2.3977 -1.2576 H 1 UNK 0.0441 42 H8 1.2566 -2.3817 -0.3983 H 1 UNK 0.0441 43 H9 2.2550 -1.9183 -2.5840 H 1 UNK 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 FDBD01873 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.1104 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK -0.1107 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK -0.0123 11 H 1.0042 1.8801 0.0026 H 1 UNK 0.0299 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0299 13 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0299 14 H3 0.0346 0.7812 4.5615 H 1 UNK 0.1517 15 H4 -0.8113 -1.6325 5.7595 H 1 UNK 0.0427 16 H5 0.9684 -1.6083 5.7426 H 1 UNK 0.0427 17 H6 0.0690 -0.3322 6.5976 H 1 UNK 0.0427 18 H7 0.9263 -2.7376 -0.3213 H 1 UNK 0.0344 19 H8 -0.8534 -2.7618 -0.3044 H 1 UNK 0.0344 20 H9 0.0298 -3.2691 -1.7642 H 1 UNK 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 FDBD01928 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.0021 -0.0041 0.0020 F 1 UNK 0.0000 2 Si -0.0210 1.6958 0.0114 Si 1 UNK 0.0000 3 F1 -0.0440 3.3956 0.0207 F 1 UNK 0.0000 4 F2 1.6788 1.7189 -0.0047 F 1 UNK 0.0000 5 F3 -1.7207 1.6726 0.0275 F 1 UNK 0.0000 6 F4 -0.0372 1.7049 -1.6885 F 1 UNK 0.0000 7 F5 -0.0047 1.6866 1.7113 F 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 1 @MOLECULE FDBD02143 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3627 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4035 10 C4 3.2605 -1.9834 -2.2446 C.ar 1 UNK 0.2782 11 C5 3.9252 -0.7608 -2.2260 C.ar 1 UNK 0.2000 12 C6 5.2006 -0.9837 -1.7253 C.ar 1 UNK 0.3577 13 N 6.2394 -0.1683 -1.4975 N.ar 1 UNK -0.1911 14 C7 7.3642 -0.6336 -1.0070 C.ar 1 UNK 0.0402 15 C8 7.4965 -1.9982 -0.7127 C.ar 1 UNK 0.0260 16 C9 6.4530 -2.8334 -0.9386 C.ar 1 UNK 0.2151 17 C10 6.5713 -4.3037 -0.6298 C.3 1 UNK 0.0236 18 N1 5.2936 -2.3254 -1.4489 N.ar 1 UNK -0.0515 19 N2 4.0679 -2.9145 -1.7790 N.ar 1 UNK -0.1189 20 Cl 3.2769 0.7664 -2.7369 Cl 1 UNK -0.0692 21 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 26 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 27 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 28 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 29 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 30 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 31 H10 8.1548 0.0076 -0.8371 H 1 UNK 0.0834 32 H11 8.3813 -2.3637 -0.3272 H 1 UNK 0.0696 33 H12 7.5467 -4.5091 -0.2407 H 1 UNK 0.0337 34 H13 6.4179 -4.8696 -1.5249 H 1 UNK 0.0337 35 H14 5.8333 -4.5763 0.0954 H 1 UNK 0.0337 36 H15 3.8454 -3.8684 -1.6796 H 1 UNK 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 FDBD02301 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9239 1.1315 -1.6582 C.3 1 UNK -0.0587 2 C1 0.8155 0.0834 -0.5488 C.3 1 UNK -0.0170 3 C2 -0.4853 0.1070 0.2564 C.3 1 UNK -0.0587 4 C3 1.4690 -1.2776 -0.7964 C.3 1 UNK -0.0064 5 C4 2.0988 -0.2953 0.1932 C.3 1 UNK 0.0663 6 C5 3.3732 0.3922 -0.2245 C.2 1 UNK 0.3126 7 O 3.3753 1.5808 -0.4416 O.2 1 UNK -0.2505 8 O1 4.5060 -0.3160 -0.3552 O.3 1 UNK -0.4412 9 C6 5.7184 0.4278 -0.6472 C.3 1 UNK 0.2129 10 C7 5.8906 0.5324 -2.1054 C.1 1 UNK 0.1123 11 N 6.0236 0.6131 -3.2307 N.1 1 UNK -0.1923 12 C8 6.9029 -0.2885 -0.0516 C.ar 1 UNK 0.0103 13 C9 6.9971 -1.6650 -0.1463 C.ar 1 UNK -0.0538 14 C10 8.0826 -2.3251 0.3987 C.ar 1 UNK -0.0579 15 C11 9.0763 -1.6109 1.0400 C.ar 1 UNK -0.0193 16 C12 8.9843 -0.2300 1.1364 C.ar 1 UNK 0.1288 17 C13 7.8963 0.4308 0.5834 C.ar 1 UNK -0.0116 18 O2 9.9602 0.4749 1.7666 O.3 1 UNK -0.4560 19 C14 9.7653 1.8064 1.9548 C.ar 1 UNK 0.1284 20 C15 8.9187 2.2495 2.9610 C.ar 1 UNK -0.0193 21 C16 8.7222 3.6037 3.1502 C.ar 1 UNK -0.0583 22 C17 9.3679 4.5173 2.3377 C.ar 1 UNK -0.0615 23 C18 10.2117 4.0785 1.3340 C.ar 1 UNK -0.0583 24 C19 10.4168 2.7255 1.1449 C.ar 1 UNK -0.0193 25 C20 2.1805 -1.4866 -2.1347 C.3 1 UNK 0.0537 26 C21 2.8596 -2.8576 -2.1426 C.3 1 UNK 0.1474 27 Br 1.4904 -4.2667 -2.2107 Br 1 UNK -0.0585 28 Br1 4.0270 -3.0016 -3.7179 Br 1 UNK -0.0585 29 Br2 3.9340 -3.0662 -0.5095 Br 1 UNK -0.0585 30 Br3 0.8680 -1.3969 -3.5957 Br 1 UNK -0.0846 31 H 0.4262 2.0278 -1.3519 H 1 UNK 0.0235 32 H1 0.4662 0.7561 -2.5495 H 1 UNK 0.0235 33 H2 1.9552 1.3436 -1.8490 H 1 UNK 0.0235 34 H3 -0.8276 1.1163 0.3516 H 1 UNK 0.0235 35 H4 -0.3103 -0.3035 1.2289 H 1 UNK 0.0235 36 H5 -1.2277 -0.4753 -0.2482 H 1 UNK 0.0235 37 H6 1.1412 -2.2950 -0.7482 H 1 UNK 0.0326 38 H7 2.3940 -0.3403 1.2207 H 1 UNK 0.0422 39 H8 5.6456 1.4084 -0.2254 H 1 UNK 0.0948 40 H9 6.2557 -2.2003 -0.6247 H 1 UNK 0.0622 41 H10 8.1508 -3.3523 0.3265 H 1 UNK 0.0619 42 H11 9.8863 -2.1042 1.4470 H 1 UNK 0.0654 43 H12 7.8296 1.4587 0.6466 H 1 UNK 0.0658 44 H13 8.4363 1.5680 3.5675 H 1 UNK 0.0654 45 H14 8.0929 3.9338 3.8986 H 1 UNK 0.0619 46 H15 9.2198 5.5286 2.4806 H 1 UNK 0.0618 47 H16 10.6886 4.7623 0.7257 H 1 UNK 0.0619 48 H17 11.0541 2.3987 0.4019 H 1 UNK 0.0654 49 H18 2.9175 -0.7228 -2.2700 H 1 UNK 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 FDBD01943 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3793 0.0096 C.ar 1 UNK -0.0420 2 C1 1.1706 2.0865 0.0021 C.ar 1 UNK -0.0420 3 C2 2.3780 1.4112 -0.0130 C.ar 1 UNK 0.0411 4 C3 2.3968 0.0278 -0.0201 C.ar 1 UNK -0.0420 5 C4 1.2095 -0.6795 -0.0117 C.ar 1 UNK -0.0420 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK 0.0411 7 Cl -1.4894 -0.8924 0.0132 Cl 1 UNK -0.0835 8 Cl1 3.8694 2.2995 -0.0236 Cl 1 UNK -0.0835 9 H -0.9173 1.8831 0.0209 H 1 UNK 0.0633 10 H1 1.1566 3.1184 0.0078 H 1 UNK 0.0633 11 H2 3.2974 -0.4759 -0.0317 H 1 UNK 0.0633 12 H3 1.2235 -1.7114 -0.0156 H 1 UNK 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 FDBD02320 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0255 1.5130 0.0873 C.ar 1 UNK -0.0398 2 C1 1.2579 2.1359 0.0153 C.ar 1 UNK -0.0161 3 C2 2.4155 1.3774 -0.0438 C.ar 1 UNK 0.1497 4 C3 2.3349 -0.0137 -0.0306 C.ar 1 UNK 0.0788 5 C4 1.0959 -0.6322 0.0417 C.ar 1 UNK -0.0185 6 C5 -0.0558 0.1320 0.1004 C.ar 1 UNK 0.0430 7 Cl -1.6062 -0.6436 0.1914 Cl 1 UNK -0.0835 8 N 3.5029 -0.7856 -0.0906 N.am 1 UNK -0.2661 9 C6 3.4577 -2.0390 -0.5839 C.2 1 UNK 0.3082 10 O 2.3922 -2.5262 -0.9095 O.2 1 UNK -0.2521 11 N1 4.5934 -2.7526 -0.7161 N.am 1 UNK -0.2692 12 C7 4.5629 -4.0088 -1.3330 C.ar 1 UNK 0.0362 13 C8 5.4031 -5.0219 -0.8896 C.ar 1 UNK -0.0390 14 C9 5.3716 -6.2606 -1.4994 C.ar 1 UNK -0.0402 15 C10 4.5042 -6.4933 -2.5521 C.ar 1 UNK 0.0594 16 C11 3.6652 -5.4853 -2.9966 C.ar 1 UNK 0.0610 17 C12 3.6888 -4.2456 -2.3851 C.ar 1 UNK -0.0207 18 Cl1 2.5782 -5.7806 -4.3175 Cl 1 UNK -0.0820 19 Cl2 4.4680 -8.0512 -3.3171 Cl 1 UNK -0.0820 20 O1 3.6279 1.9890 -0.1150 O.3 1 UNK -0.4522 21 C13 4.2214 2.0891 -1.3334 C.ar 1 UNK 0.1558 22 C14 3.6406 1.4872 -2.4408 C.ar 1 UNK -0.0160 23 C15 4.2451 1.5906 -3.6782 C.ar 1 UNK -0.0398 24 C16 5.4292 2.2938 -3.8144 C.ar 1 UNK 0.0431 25 C17 6.0099 2.8946 -2.7117 C.ar 1 UNK -0.0124 26 C18 5.4057 2.7980 -1.4730 C.ar 1 UNK 0.1602 27 S 6.1455 3.5639 -0.0692 S.O2 1 UNK 0.1132 28 O2 5.7318 4.9233 -0.0892 O.2 1 UNK -0.1420 29 O3 5.9109 2.6963 1.0314 O.2 1 UNK -0.1420 30 O4 7.6499 3.5691 -0.2993 O.3 1 UNK -0.2497 31 Cl3 6.1873 2.4217 -5.3709 Cl 1 UNK -0.0835 32 H -0.8757 2.1060 0.1378 H 1 UNK 0.0633 33 H1 1.3179 3.2142 0.0048 H 1 UNK 0.0655 34 H2 1.0301 -1.7102 0.0518 H 1 UNK 0.0652 35 H3 4.3440 -0.4178 0.2228 H 1 UNK 0.1565 36 H4 5.4319 -2.3956 -0.3839 H 1 UNK 0.1564 37 H5 6.0810 -4.8410 -0.0685 H 1 UNK 0.0636 38 H6 6.0250 -7.0484 -1.1546 H 1 UNK 0.0633 39 H7 3.0343 -3.4595 -2.7315 H 1 UNK 0.0651 40 H8 2.7167 0.9380 -2.3349 H 1 UNK 0.0655 41 H9 3.7936 1.1220 -4.5402 H 1 UNK 0.0633 42 H10 6.9340 3.4430 -2.8201 H 1 UNK 0.0653 43 H11 8.1564 3.9715 0.4195 H 1 UNK 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 FDBD01996 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6101 1.1194 -0.0728 C.3 1 UNK -0.0397 2 C1 -0.3958 -0.3702 0.0065 C.ar 1 UNK -0.0495 3 C2 -0.4576 -1.1386 -1.1425 C.ar 1 UNK -0.0559 4 C3 -0.2620 -2.5068 -1.0785 C.ar 1 UNK -0.0495 5 C4 -0.3306 -3.3356 -2.3353 C.3 1 UNK -0.0397 6 C5 -0.0039 -3.1139 0.1330 C.ar 1 UNK -0.0466 7 C6 0.0598 -2.3446 1.2961 C.ar 1 UNK 0.0391 8 C7 -0.1329 -0.9638 1.2237 C.ar 1 UNK -0.0466 9 C8 0.3360 -2.9882 2.5977 C.2 1 UNK 0.2664 10 O 0.3510 -4.2012 2.6852 O.2 1 UNK -0.2682 11 N 0.5712 -2.2310 3.6875 N.am 1 UNK -0.1805 12 C9 0.7048 -2.8619 5.0029 C.3 1 UNK 0.0521 13 C10 1.9440 -3.7593 5.0146 C.3 1 UNK -0.0421 14 C11 0.8484 -1.7801 6.0752 C.3 1 UNK -0.0421 15 C12 -0.5384 -3.7054 5.2926 C.3 1 UNK -0.0421 16 N1 0.6879 -0.8405 3.5624 N.2 1 UNK -0.1384 17 C13 1.8396 -0.2642 3.7527 C.2 1 UNK 0.2357 18 C14 1.9379 1.2103 3.7474 C.ar 1 UNK 0.0440 19 C15 1.1457 1.9657 4.6144 C.ar 1 UNK -0.0487 20 C16 1.2464 3.3424 4.6060 C.ar 1 UNK -0.0543 21 C17 2.1242 3.9680 3.7456 C.ar 1 UNK -0.0019 22 C18 2.4615 5.4307 3.5266 C.3 1 UNK 0.0127 23 C19 3.7869 5.3384 2.7343 C.3 1 UNK 0.1015 24 C20 4.9885 5.3946 3.6797 C.3 1 UNK -0.0275 25 O1 3.6932 4.0488 2.1059 O.3 1 UNK -0.4882 26 C21 2.9148 3.2331 2.8694 C.ar 1 UNK 0.1278 27 C22 2.8249 1.8458 2.8814 C.ar 1 UNK 0.0037 28 C23 3.6850 1.0283 1.9525 C.3 1 UNK -0.0355 29 O2 2.9498 -1.0175 3.9560 O.2 1 UNK -0.4911 30 H -0.5263 1.5444 0.9056 H 1 UNK 0.0278 31 H1 -1.5850 1.3191 -0.4660 H 1 UNK 0.0278 32 H2 0.1288 1.5524 -0.7143 H 1 UNK 0.0278 33 H3 -0.6504 -0.6892 -2.0513 H 1 UNK 0.0623 34 H4 -0.5382 -2.7001 -3.1707 H 1 UNK 0.0278 35 H5 -1.1080 -4.0646 -2.2398 H 1 UNK 0.0278 36 H6 0.6057 -3.8306 -2.4877 H 1 UNK 0.0278 37 H7 0.1418 -4.1345 0.1794 H 1 UNK 0.0628 38 H8 -0.0788 -0.3885 2.0788 H 1 UNK 0.0628 39 H9 2.8134 -3.1695 4.8120 H 1 UNK 0.0251 40 H10 1.8436 -4.5159 4.2646 H 1 UNK 0.0251 41 H11 2.0416 -4.2202 5.9753 H 1 UNK 0.0251 42 H12 1.7178 -1.1902 5.8726 H 1 UNK 0.0251 43 H13 0.9460 -2.2409 7.0359 H 1 UNK 0.0251 44 H14 -0.0182 -1.1526 6.0670 H 1 UNK 0.0251 45 H15 -0.6388 -4.4620 4.5426 H 1 UNK 0.0251 46 H16 -1.4050 -3.0779 5.2844 H 1 UNK 0.0251 47 H17 -0.4408 -4.1663 6.2533 H 1 UNK 0.0251 48 H18 0.4886 1.4974 5.2578 H 1 UNK 0.0625 49 H19 0.6633 3.9050 5.2452 H 1 UNK 0.0622 50 H20 2.5990 5.9417 4.4566 H 1 UNK 0.0350 51 H21 1.6942 5.9802 3.0224 H 1 UNK 0.0350 52 H22 3.9238 6.1408 2.0398 H 1 UNK 0.0733 53 H23 4.9096 4.6108 4.4038 H 1 UNK 0.0265 54 H24 5.0057 6.3409 4.1788 H 1 UNK 0.0265 55 H25 5.8906 5.2714 3.1176 H 1 UNK 0.0265 56 H26 3.4817 -0.0117 2.1009 H 1 UNK 0.0279 57 H27 4.7169 1.2228 2.1581 H 1 UNK 0.0279 58 H28 3.4672 1.2933 0.9390 H 1 UNK 0.0279 59 H29 2.8875 -1.9524 3.9594 H 1 UNK 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 FDBD02107 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1024 1.6075 -0.9686 C.3 1 UNK -0.0411 2 C1 -0.1574 0.1223 -0.6055 C.3 1 UNK 0.0525 3 O 0.7539 -0.6043 -1.4324 O.3 1 UNK -0.3236 4 P 0.8454 -2.2117 -1.4345 P.3 1 UNK 0.2299 5 S -0.8731 -2.9316 -1.4725 S.2 1 UNK 0.0032 6 O1 1.6611 -2.7011 -2.7335 O.3 1 UNK -0.3236 7 C2 1.6529 -4.0539 -3.1936 C.3 1 UNK 0.0525 8 C3 2.5268 -4.1727 -4.4439 C.3 1 UNK -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK -0.0631 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK 0.0488 11 S2 -0.7113 -3.5787 1.6286 S.3 1 UNK -0.1436 12 C5 -0.0012 -5.0840 2.3498 C.3 1 UNK 0.0090 13 C6 0.5032 -4.7837 3.7627 C.3 1 UNK -0.0509 14 C7 -1.0728 -6.1744 2.4118 C.3 1 UNK -0.0509 15 C8 1.1649 -5.5637 1.4832 C.3 1 UNK -0.0509 16 H -0.7847 2.1515 -0.3495 H 1 UNK 0.0252 17 H1 -0.3743 1.7339 -1.9957 H 1 UNK 0.0252 18 H2 0.8903 1.9758 -0.8146 H 1 UNK 0.0252 19 H3 -1.1501 -0.2460 -0.7595 H 1 UNK 0.0561 20 H4 0.1145 -0.0041 0.4216 H 1 UNK 0.0561 21 H5 0.6505 -4.3441 -3.4302 H 1 UNK 0.0561 22 H6 2.0380 -4.6936 -2.4272 H 1 UNK 0.0561 23 H7 2.1417 -3.5330 -5.2103 H 1 UNK 0.0252 24 H8 2.5207 -5.1857 -4.7884 H 1 UNK 0.0252 25 H9 3.5292 -3.8825 -4.2073 H 1 UNK 0.0252 26 H10 0.3274 -1.4272 1.4801 H 1 UNK 0.0494 27 H11 1.1860 -2.4751 2.5836 H 1 UNK 0.0494 28 H12 -0.3123 -4.4482 4.3688 H 1 UNK 0.0243 29 H13 1.2526 -4.0212 3.7193 H 1 UNK 0.0243 30 H14 0.9221 -5.6717 4.1881 H 1 UNK 0.0243 31 H15 -1.8883 -5.8390 3.0178 H 1 UNK 0.0243 32 H16 -0.6539 -7.0624 2.8372 H 1 UNK 0.0243 33 H17 -1.4255 -6.3844 1.4237 H 1 UNK 0.0243 34 H18 1.9143 -4.8012 1.4398 H 1 UNK 0.0243 35 H19 0.8121 -5.7737 0.4951 H 1 UNK 0.0243 36 H20 1.5838 -6.4517 1.9086 H 1 UNK 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 FDBD01981 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1414 1.7317 -0.1194 C.ar 1 UNK -0.0563 2 C1 1.3104 2.4372 -0.3398 C.ar 1 UNK -0.0255 3 C2 2.5278 1.7828 -0.3394 C.ar 1 UNK 0.1383 4 C3 2.5753 0.4024 -0.1147 C.ar 1 UNK 0.1073 5 C4 1.3875 -0.3034 0.1079 C.ar 1 UNK 0.1383 6 C5 0.1790 0.3672 0.1035 C.ar 1 UNK -0.0255 7 F 1.4220 -1.6363 0.3254 F 1 UNK -0.2046 8 C6 3.8694 -0.3046 -0.1129 C.2 1 UNK 0.2570 9 O 4.4950 -0.4243 0.9223 O.2 1 UNK -0.2695 10 N 4.3585 -0.8179 -1.2591 N.am 1 UNK -0.2357 11 C7 5.5412 -1.4640 -1.2574 C.2 1 UNK 0.3104 12 O1 6.1669 -1.5838 -0.2222 O.2 1 UNK -0.2521 13 N1 6.0303 -1.9773 -2.4036 N.am 1 UNK -0.2691 14 C8 7.3015 -2.5619 -2.4222 C.ar 1 UNK 0.0348 15 C9 8.1150 -2.4232 -3.5391 C.ar 1 UNK -0.0399 16 C10 9.3694 -3.0010 -3.5540 C.ar 1 UNK -0.0484 17 C11 9.8153 -3.7174 -2.4586 C.ar 1 UNK 0.0549 18 C12 9.0077 -3.8574 -1.3448 C.ar 1 UNK -0.0484 19 C13 7.7546 -3.2772 -1.3214 C.ar 1 UNK -0.0399 20 C14 11.1842 -4.3473 -2.4787 C.3 1 UNK 0.4174 21 F1 12.1223 -3.4405 -1.9739 F 1 UNK -0.1659 22 F2 11.1782 -5.5011 -1.6875 F 1 UNK -0.1659 23 F3 11.5228 -4.6852 -3.7934 F 1 UNK -0.1659 24 F4 3.6685 2.4737 -0.5557 F 1 UNK -0.2046 25 H -0.8061 2.2501 -0.1169 H 1 UNK 0.0619 26 H1 1.2719 3.5025 -0.5130 H 1 UNK 0.0646 27 H2 -0.7387 -0.1758 0.2751 H 1 UNK 0.0646 28 H3 3.8592 -0.7223 -2.0852 H 1 UNK 0.1594 29 H4 5.5011 -1.9415 -3.2158 H 1 UNK 0.1564 30 H5 7.7670 -1.8644 -4.3952 H 1 UNK 0.0636 31 H6 10.0025 -2.8934 -4.4224 H 1 UNK 0.0624 32 H7 9.3587 -4.4178 -0.4910 H 1 UNK 0.0624 33 H8 7.1243 -3.3868 -0.4513 H 1 UNK 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 FDBD01956 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 P -0.0172 1.4158 0.0098 P.3 1 UNK -0.1530 2 H 1.3628 1.4158 0.0098 H 1 UNK 0.0510 3 H1 -0.4772 0.6205 1.0395 H 1 UNK 0.0510 4 H2 -0.4772 0.9218 -1.1938 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 @MOLECULE FDBD02044 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5577 0.0106 C.3 1 UNK -0.0204 2 C1 1.4800 1.9447 -0.0016 C.3 1 UNK -0.0025 3 C2 1.8416 2.7353 1.2574 C.3 1 UNK 0.0083 4 Br 0.7942 4.3982 1.3105 Br 1 UNK -0.0914 5 C3 2.2173 0.5678 -0.0161 C.3 1 UNK 0.1195 6 C4 1.8877 -0.0463 1.3500 C.2 1 UNK 0.0585 7 C5 0.6087 -0.3765 1.3604 C.2 1 UNK 0.0582 8 C6 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1163 9 C7 1.2437 -0.2661 -0.9268 C.3 1 UNK 0.1660 10 Cl 1.0438 0.4560 -2.5667 Cl 1 UNK -0.0964 11 Cl1 1.6934 -2.0105 -1.0025 Cl 1 UNK -0.0964 12 Cl2 -1.5449 -0.8212 -0.4339 Cl 1 UNK -0.1089 13 Cl3 -0.2407 -1.1084 2.6858 Cl 1 UNK -0.0851 14 Cl4 3.0051 -0.2696 2.6596 Cl 1 UNK -0.0851 15 Cl5 3.9532 0.5968 -0.5025 Cl 1 UNK -0.1086 16 H -0.5017 1.9280 0.8909 H 1 UNK 0.0290 17 H1 -0.5606 1.9698 -0.8151 H 1 UNK 0.0290 18 H2 1.7427 2.5662 -0.8321 H 1 UNK 0.0331 19 H3 2.8851 2.9714 1.2429 H 1 UNK 0.0385 20 H4 1.6210 2.1471 2.1235 H 1 UNK 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 FDBD01966 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.0021 -0.0041 0.0020 O.2 1 UNK 0.0000 2 Si -0.0182 1.4893 0.0102 Si 1 UNK 0.0000 3 O1 -0.0384 2.9827 0.0184 O.2 1 UNK 0.0000 @BOND 1 1 2 2 2 2 3 2 @MOLECULE FDBD02069 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1150 1.5010 0.0230 C.3 1 UNK -0.0062 2 C1 -0.0195 -0.0029 0.0052 C.2 1 UNK 0.1111 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK 0.0378 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK 0.2398 5 O 0.5048 1.2263 2.3553 O.2 1 UNK -0.2707 6 N 0.3605 -0.6482 3.5404 N.am 1 UNK -0.3148 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK 0.0003 8 O1 -0.0776 -0.6683 -1.1661 O.2 1 UNK -0.4084 9 P -1.0181 -1.9740 -1.2191 P.3 1 UNK 0.5323 10 O2 -2.3887 -1.6123 -0.7935 O.2 1 UNK -0.2153 11 O3 -1.0569 -2.5468 -2.7233 O.3 1 UNK -0.2803 12 C5 -1.8878 -3.6400 -3.1186 C.3 1 UNK 0.0489 13 O4 -0.4289 -3.1003 -0.2310 O.3 1 UNK -0.2803 14 C6 0.8780 -3.6589 -0.3789 C.3 1 UNK 0.0489 15 H 0.8874 1.9285 0.0407 H 1 UNK 0.0308 16 H1 -0.6399 1.8423 -0.8693 H 1 UNK 0.0308 17 H2 -0.6618 1.8198 0.9104 H 1 UNK 0.0308 18 H3 0.0747 -1.7598 1.1581 H 1 UNK 0.0703 19 H4 0.2285 -1.6091 3.5524 H 1 UNK 0.1487 20 H5 0.5669 -0.6261 5.6274 H 1 UNK 0.0426 21 H6 1.5514 0.5754 4.7583 H 1 UNK 0.0426 22 H7 -0.2036 0.8186 4.9293 H 1 UNK 0.0426 23 H8 -1.7405 -3.8434 -4.1793 H 1 UNK 0.0530 24 H9 -1.6243 -4.5248 -2.5390 H 1 UNK 0.0530 25 H10 -2.9325 -3.3859 -2.9390 H 1 UNK 0.0530 26 H11 0.9598 -4.1387 -1.3542 H 1 UNK 0.0530 27 H12 1.6228 -2.8670 -0.3000 H 1 UNK 0.0530 28 H13 1.0484 -4.3973 0.4046 H 1 UNK 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 FDBD02083 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0539 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3109 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3097 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0226 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3109 7 C2 2.2538 -4.0355 0.3144 C.3 1 UNK 0.0539 8 C3 3.4104 -4.2506 -0.6639 C.3 1 UNK -0.0411 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.2871 10 C4 1.3266 -3.4807 3.6874 C.3 1 UNK 0.1870 11 C5 2.4274 -3.5158 4.7495 C.3 1 UNK 0.2303 12 Cl 2.1589 -2.1864 5.9375 Cl 1 UNK -0.0792 13 Cl1 2.3876 -5.1028 5.6042 Cl 1 UNK -0.0792 14 Cl2 4.0330 -3.2994 3.9582 Cl 1 UNK -0.0792 15 Cl3 -0.2790 -3.6971 4.4786 Cl 1 UNK -0.0860 16 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 17 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 18 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 19 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 20 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 21 H5 1.3637 -4.4767 -0.0831 H 1 UNK 0.0562 22 H6 2.4903 -4.4928 1.2524 H 1 UNK 0.0562 23 H7 3.1739 -3.7933 -1.6019 H 1 UNK 0.0252 24 H8 3.5656 -5.2995 -0.8076 H 1 UNK 0.0252 25 H9 4.3005 -3.8095 -0.2664 H 1 UNK 0.0252 26 H10 1.4860 -4.2696 2.9823 H 1 UNK 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 FDBD02333 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.1072 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK -0.3971 3 N 0.6459 -0.5651 -1.1275 N.2 1 UNK -0.0943 4 C1 0.7289 -1.8360 -1.2509 C.2 1 UNK 0.0576 5 C2 0.1405 -2.7570 -0.2051 C.3 1 UNK -0.0108 6 C3 1.2154 -3.7641 0.2173 C.3 1 UNK -0.0423 7 C4 1.7554 -4.4806 -1.0215 C.3 1 UNK -0.0049 8 C5 2.4460 -3.4738 -1.9430 C.3 1 UNK -0.0423 9 C6 1.4124 -2.4559 -2.4496 C.3 1 UNK -0.0108 10 C7 2.7614 -5.5504 -0.5921 C.3 1 UNK 0.1652 11 C8 2.0959 -6.5247 0.2880 C.1 1 UNK 0.0890 12 N1 1.5823 -7.2766 0.9672 N.1 1 UNK -0.1946 13 S 3.4029 -6.4011 -2.0602 S.O2 1 UNK -0.0147 14 O1 2.3161 -7.0169 -2.7376 O.2 1 UNK -0.1731 15 O2 4.2452 -5.5044 -2.7713 O.2 1 UNK -0.1731 16 C9 4.4330 -7.6986 -1.3212 C.3 1 UNK 0.0753 17 C10 5.0710 -8.5370 -2.4307 C.3 1 UNK 0.0621 18 C11 5.9399 -9.6313 -1.8074 C.3 1 UNK 0.3916 19 F 5.1466 -10.4530 -0.9996 F 1 UNK -0.1707 20 F1 6.5233 -10.3979 -2.8219 F 1 UNK -0.1707 21 F2 6.9442 -9.0436 -1.0309 F 1 UNK -0.1707 22 H -0.5181 1.7698 0.8903 H 1 UNK 0.0687 23 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0687 24 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0687 25 H3 -0.7003 -3.2771 -0.6143 H 1 UNK 0.0326 26 H4 -0.1830 -2.1895 0.6424 H 1 UNK 0.0326 27 H5 0.7890 -4.4814 0.8871 H 1 UNK 0.0272 28 H6 2.0142 -3.2491 0.7088 H 1 UNK 0.0272 29 H7 0.9434 -4.9397 -1.5458 H 1 UNK 0.0329 30 H8 2.8778 -3.9890 -2.7755 H 1 UNK 0.0272 31 H9 3.2161 -2.9637 -1.4030 H 1 UNK 0.0272 32 H10 1.9033 -1.6950 -3.0197 H 1 UNK 0.0326 33 H11 0.6921 -2.9417 -3.0742 H 1 UNK 0.0326 34 H12 3.5703 -5.0885 -0.0656 H 1 UNK 0.0697 35 H13 3.8262 -8.3271 -0.7033 H 1 UNK 0.0503 36 H14 5.2012 -7.2491 -0.7273 H 1 UNK 0.0503 37 H15 5.6777 -7.9085 -3.0486 H 1 UNK 0.0368 38 H16 4.3028 -8.9865 -3.0246 H 1 UNK 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 FDBD02226 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.2132 1.6334 -0.6111 C.3 1 UNK -0.0597 2 C1 0.7688 1.2311 -0.9158 C.3 1 UNK -0.0085 3 C2 0.7631 0.0584 -1.8623 C.ar 1 UNK 0.0985 4 C3 0.7533 0.1278 -3.2587 C.ar 1 UNK 0.1437 5 C4 0.7512 -1.1885 -3.6907 C.ar 1 UNK 0.3127 6 C5 0.7418 -1.6607 -5.0831 C.2 1 UNK 0.3125 7 O -0.3149 -1.8185 -5.6648 O.2 1 UNK -0.2635 8 N 1.9039 -1.9187 -5.7151 N.am 1 UNK -0.3022 9 C6 1.8932 -2.4968 -7.0611 C.3 1 UNK 0.0373 10 C7 3.3102 -2.6854 -7.5382 C.ar 1 UNK -0.0301 11 C8 3.9484 -1.6687 -8.2244 C.ar 1 UNK -0.0536 12 C9 5.2474 -1.8388 -8.6624 C.ar 1 UNK -0.0190 13 C10 5.9118 -3.0312 -8.4132 C.ar 1 UNK 0.1285 14 C11 5.2690 -4.0499 -7.7243 C.ar 1 UNK -0.0190 15 C12 3.9718 -3.8726 -7.2839 C.ar 1 UNK -0.0536 16 O1 7.1895 -3.2012 -8.8433 O.3 1 UNK -0.4560 17 C13 7.7536 -2.2058 -9.5764 C.ar 1 UNK 0.1285 18 C14 8.2559 -1.0769 -8.9452 C.ar 1 UNK -0.0191 19 C15 8.8288 -0.0664 -9.6928 C.ar 1 UNK -0.0554 20 C16 8.9015 -0.1790 -11.0690 C.ar 1 UNK -0.0502 21 C17 9.5266 0.9251 -11.8821 C.3 1 UNK -0.0397 22 C18 8.4021 -1.3032 -11.7005 C.ar 1 UNK -0.0554 23 C19 7.8334 -2.3191 -10.9571 C.ar 1 UNK -0.0191 24 N1 0.7595 -1.9603 -2.5620 N.ar 1 UNK -0.1044 25 C20 0.7614 -3.4252 -2.5409 C.3 1 UNK 0.1648 26 N2 0.7720 -1.2052 -1.5231 N.ar 1 UNK -0.1654 27 Cl 0.7455 1.5587 -4.2417 Cl 1 UNK -0.0745 28 H 2.2173 2.4660 0.0609 H 1 UNK 0.0233 29 H1 2.7068 1.9065 -1.5203 H 1 UNK 0.0233 30 H2 2.7256 0.8091 -0.1608 H 1 UNK 0.0233 31 H3 0.2564 2.0554 -1.3661 H 1 UNK 0.0327 32 H4 0.2752 0.9581 -0.0066 H 1 UNK 0.0327 33 H5 2.7601 -1.7186 -5.2721 H 1 UNK 0.1495 34 H6 1.3770 -1.8383 -7.7280 H 1 UNK 0.0512 35 H7 1.3955 -3.4437 -7.0386 H 1 UNK 0.0512 36 H8 3.4538 -0.7820 -8.4095 H 1 UNK 0.0622 37 H9 5.7233 -1.0797 -9.1745 H 1 UNK 0.0654 38 H10 5.7596 -4.9392 -7.5411 H 1 UNK 0.0654 39 H11 3.4960 -4.6269 -6.7646 H 1 UNK 0.0622 40 H12 8.2016 -0.9922 -7.9181 H 1 UNK 0.0654 41 H13 9.2029 0.7733 -9.2238 H 1 UNK 0.0621 42 H14 9.8540 1.7072 -11.2294 H 1 UNK 0.0278 43 H15 8.8052 1.3135 -12.5703 H 1 UNK 0.0278 44 H16 10.3644 0.5386 -12.4239 H 1 UNK 0.0278 45 H17 8.4543 -1.3833 -12.7281 H 1 UNK 0.0621 46 H18 7.4682 -3.1616 -11.4281 H 1 UNK 0.0654 47 H19 0.7489 -3.7964 -3.5444 H 1 UNK 0.1016 48 H20 -0.1052 -3.7755 -2.0202 H 1 UNK 0.1016 49 H21 1.6419 -3.7736 -2.0427 H 1 UNK 0.1016 50 H22 0.7864 -1.5335 -0.5951 H 1 UNK 0.2362 @BOND 1 1 2 1 2 2 3 1 3 3 26 ar 4 3 4 ar 5 4 5 ar 6 4 27 1 7 5 6 1 8 5 24 ar 9 6 7 2 10 6 8 am 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 23 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 1 26 20 22 ar 27 22 23 ar 28 24 25 1 29 24 26 ar 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 FDBD02258 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK -0.0144 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK -0.0018 5 C4 6.9643 1.0910 1.0584 C.2 1 UNK -0.0587 6 C5 8.0990 1.0462 0.4002 C.2 1 UNK 0.0569 7 Br 8.2229 0.0530 -1.2042 Br 1 UNK -0.0427 8 Br1 9.6099 1.9750 1.0563 Br 1 UNK -0.0427 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK 0.0235 35 H6 6.3583 -0.3621 0.0074 H 1 UNK 0.0357 36 H7 6.8967 1.6331 1.9340 H 1 UNK 0.0591 37 H8 3.9107 -0.5187 1.8108 H 1 UNK 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK 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 FDBD02224 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5192 -1.9267 4.9458 C.3 1 UNK -0.0440 2 C1 3.4319 -0.7424 5.1342 C.2 1 UNK -0.0793 3 C2 2.9958 0.4671 4.8832 C.2 1 UNK -0.0809 4 C3 1.5815 0.6742 4.4060 C.3 1 UNK -0.0033 5 C4 1.0672 2.1129 4.3235 C.3 1 UNK 0.0689 6 C5 2.0139 3.2143 4.7257 C.2 1 UNK 0.3128 7 O 3.0974 3.3022 4.1983 O.2 1 UNK -0.2504 8 O1 1.6534 4.0976 5.6699 O.3 1 UNK -0.4445 9 C6 2.6154 5.1317 6.0069 C.3 1 UNK 0.1684 10 N 2.5605 6.1960 5.0017 N.am 1 UNK -0.1998 11 C7 3.0643 6.1124 3.7536 C.2 1 UNK 0.2521 12 O2 3.6343 5.1514 3.2790 O.2 1 UNK -0.2698 13 C8 2.8030 7.3878 3.0656 C.2 1 UNK 0.0231 14 C9 2.1529 8.1786 3.9383 C.2 1 UNK 0.0231 15 C10 1.6956 9.5813 3.6372 C.3 1 UNK -0.0223 16 C11 2.4381 10.0729 2.3877 C.3 1 UNK -0.0486 17 C12 2.3305 9.0204 1.2808 C.3 1 UNK -0.0486 18 C13 3.1650 7.7899 1.6604 C.3 1 UNK -0.0223 19 C14 1.9934 7.4061 5.1818 C.2 1 UNK 0.2521 20 O3 1.4506 7.7940 6.1960 O.2 1 UNK -0.2698 21 C15 1.3864 1.3399 3.0423 C.3 1 UNK -0.0144 22 C16 2.6421 1.7443 2.2675 C.3 1 UNK -0.0585 23 C17 0.2069 0.8694 2.1888 C.3 1 UNK -0.0585 24 C18 4.8462 -0.9496 5.6115 C.3 1 UNK -0.0440 25 H 1.5627 -1.5892 4.6051 H 1 UNK 0.0274 26 H1 2.4050 -2.4407 5.8773 H 1 UNK 0.0274 27 H2 2.9419 -2.5910 4.2213 H 1 UNK 0.0274 28 H3 3.6208 1.2781 5.0123 H 1 UNK 0.0575 29 H4 1.2352 -0.2285 4.8643 H 1 UNK 0.0356 30 H5 0.2119 2.6340 4.7002 H 1 UNK 0.0425 31 H6 3.5990 4.7109 6.0274 H 1 UNK 0.0919 32 H7 2.3808 5.5372 6.9689 H 1 UNK 0.0919 33 H8 1.9193 10.2204 4.4657 H 1 UNK 0.0315 34 H9 0.6392 9.5960 3.4677 H 1 UNK 0.0315 35 H10 3.4685 10.2352 2.6262 H 1 UNK 0.0269 36 H11 2.0005 10.9895 2.0511 H 1 UNK 0.0269 37 H12 2.6967 9.4300 0.3626 H 1 UNK 0.0269 38 H13 1.3068 8.7332 1.1607 H 1 UNK 0.0269 39 H14 2.9508 6.9860 0.9876 H 1 UNK 0.0315 40 H15 4.2084 8.0193 1.6000 H 1 UNK 0.0315 41 H16 3.4009 2.0549 2.9550 H 1 UNK 0.0235 42 H17 2.4082 2.5519 1.6057 H 1 UNK 0.0235 43 H18 2.9954 0.9089 1.6999 H 1 UNK 0.0235 44 H19 -0.6139 0.6125 2.8253 H 1 UNK 0.0235 45 H20 0.4985 0.0118 1.6192 H 1 UNK 0.0235 46 H21 -0.0887 1.6548 1.5250 H 1 UNK 0.0235 47 H22 5.0220 -1.9941 5.7632 H 1 UNK 0.0274 48 H23 4.9919 -0.4259 6.5331 H 1 UNK 0.0274 49 H24 5.5288 -0.5759 4.8771 H 1 UNK 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 FDBD02235 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5862 -3.7868 8.4406 C.2 1 UNK -0.1023 2 C1 4.5451 -3.4054 7.7429 C.2 1 UNK -0.0867 3 C2 4.7309 -2.8501 6.3543 C.3 1 UNK -0.0064 4 C3 3.8902 -3.6368 5.3820 C.2 1 UNK 0.0013 5 C4 2.6760 -3.2742 4.9940 C.2 1 UNK -0.0255 6 C5 1.9600 -2.0332 5.4611 C.3 1 UNK -0.0397 7 C6 2.1111 -4.2769 4.0193 C.3 1 UNK 0.1315 8 C7 3.1989 -5.3533 3.8574 C.3 1 UNK 0.0512 9 C8 4.3223 -4.8813 4.7556 C.2 1 UNK 0.1634 10 O 5.3851 -5.4403 4.9289 O.2 1 UNK -0.2922 11 O1 0.8965 -4.8669 4.5532 O.3 1 UNK -0.4562 12 C9 -0.0306 -5.2609 3.6661 C.2 1 UNK 0.3119 13 O2 0.1662 -5.1176 2.4826 O.2 1 UNK -0.2505 14 C10 -1.3169 -5.8821 4.1462 C.3 1 UNK 0.0688 15 C11 -1.7745 -7.1740 3.4662 C.3 1 UNK -0.0033 16 C12 -0.9044 -7.7280 2.3676 C.2 1 UNK -0.0809 17 C13 -1.3281 -8.7311 1.6393 C.2 1 UNK -0.0793 18 C14 -2.6857 -9.3311 1.9002 C.3 1 UNK -0.0440 19 C15 -0.4580 -9.2851 0.5407 C.3 1 UNK -0.0440 20 C16 -1.2227 -7.2143 4.8927 C.3 1 UNK -0.0144 21 C17 0.1704 -7.8140 5.0945 C.3 1 UNK -0.0585 22 C18 -2.2179 -7.4597 6.0285 C.3 1 UNK -0.0585 23 H 5.4589 -4.1671 9.3915 H 1 UNK 0.0532 24 H1 6.5336 -3.7070 8.0393 H 1 UNK 0.0532 25 H2 3.5977 -3.4852 8.1442 H 1 UNK 0.0570 26 H3 5.7614 -2.9237 6.0757 H 1 UNK 0.0356 27 H4 4.4293 -1.8236 6.3374 H 1 UNK 0.0356 28 H5 2.5828 -1.4994 6.1482 H 1 UNK 0.0276 29 H6 1.0477 -2.3094 5.9472 H 1 UNK 0.0276 30 H7 1.7412 -1.4096 4.6196 H 1 UNK 0.0276 31 H8 1.8589 -3.8230 3.0838 H 1 UNK 0.0786 32 H9 3.5255 -5.4132 2.8402 H 1 UNK 0.0385 33 H10 2.8503 -6.3314 4.1155 H 1 UNK 0.0385 34 H11 -1.7662 -4.9319 4.3468 H 1 UNK 0.0425 35 H12 -2.6767 -7.5025 2.9938 H 1 UNK 0.0356 36 H13 0.0253 -7.3172 2.1890 H 1 UNK 0.0575 37 H14 -3.1549 -8.8130 2.7103 H 1 UNK 0.0274 38 H15 -2.5760 -10.3648 2.1537 H 1 UNK 0.0274 39 H16 -3.2900 -9.2415 1.0218 H 1 UNK 0.0274 40 H17 0.4610 -8.7383 0.5036 H 1 UNK 0.0274 41 H18 -0.9656 -9.1935 -0.3968 H 1 UNK 0.0274 42 H19 -0.2516 -10.3168 0.7352 H 1 UNK 0.0274 43 H20 0.7832 -7.5853 4.2477 H 1 UNK 0.0235 44 H21 0.0898 -8.8757 5.2001 H 1 UNK 0.0235 45 H22 0.6124 -7.4004 5.9768 H 1 UNK 0.0235 46 H23 -3.1542 -7.0012 5.7876 H 1 UNK 0.0235 47 H24 -1.8365 -7.0371 6.9345 H 1 UNK 0.0235 48 H25 -2.3591 -8.5124 6.1578 H 1 UNK 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 FDBD01948 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.0360 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0360 3 Cl -1.6894 -0.6281 0.0148 Cl 1 UNK -0.1242 4 Cl1 1.6728 2.1498 -0.0024 Cl 1 UNK -0.1242 5 H -0.5195 1.8709 0.8907 H 1 UNK 0.0441 6 H1 -0.5362 1.8803 -0.8564 H 1 UNK 0.0441 7 H2 0.5196 -0.3585 0.8689 H 1 UNK 0.0441 8 H3 0.5030 -0.3492 -0.8783 H 1 UNK 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 FDBD01944 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0477 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0445 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK 0.0386 4 Cl 0.7665 -2.3137 1.2316 Cl 1 UNK -0.1239 5 Cl1 -1.6894 -0.6281 0.0148 Cl 1 UNK -0.1208 6 H 0.9851 1.8962 0.0028 H 1 UNK 0.0244 7 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0244 8 H2 -0.5362 1.8802 -0.8565 H 1 UNK 0.0244 9 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0474 10 H4 0.2413 -0.1658 2.1218 H 1 UNK 0.0444 11 H5 1.7459 -0.1406 1.2339 H 1 UNK 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 FDBD02340 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0151 1.9019 -0.8253 C.3 1 UNK -0.0559 2 C1 -1.0112 0.3787 -0.6807 C.3 1 UNK -0.0092 3 C2 -0.6166 0.0032 0.7490 C.3 1 UNK -0.0559 4 C3 -2.4085 -0.1659 -0.9839 C.3 1 UNK -0.0559 5 C4 -0.0198 -0.2152 -1.6479 C.ar 1 UNK 0.0003 6 C5 0.7075 0.6046 -2.4717 C.ar 1 UNK -0.0474 7 C6 1.6294 0.0505 -3.3710 C.ar 1 UNK -0.0224 8 C7 2.4100 0.9210 -4.2537 C.2 1 UNK -0.0268 9 C8 2.7505 2.1906 -3.8433 C.2 1 UNK 0.1287 10 C9 3.3790 3.0946 -4.7589 C.1 1 UNK 0.1102 11 N 3.8776 3.8118 -5.4852 N.1 1 UNK -0.1901 12 C10 2.4761 2.6068 -2.5009 C.1 1 UNK 0.1102 13 N1 2.2584 2.9369 -1.4359 N.1 1 UNK -0.1901 14 C11 1.8017 -1.3400 -3.4219 C.ar 1 UNK -0.0474 15 C12 1.0686 -2.1495 -2.5930 C.ar 1 UNK 0.0003 16 C13 0.1596 -1.5935 -1.6990 C.ar 1 UNK 0.1242 17 O -0.5632 -2.3998 -0.8811 O.3 1 UNK -0.5062 18 C14 1.2525 -3.6443 -2.6464 C.3 1 UNK -0.0092 19 C15 2.3061 -3.9912 -3.7002 C.3 1 UNK -0.0559 20 C16 1.7136 -4.1505 -1.2782 C.3 1 UNK -0.0559 21 C17 -0.0755 -4.3087 -3.0150 C.3 1 UNK -0.0559 22 H -1.7190 2.3236 -0.1386 H 1 UNK 0.0238 23 H1 -1.2911 2.1645 -1.8252 H 1 UNK 0.0238 24 H2 -0.0379 2.2828 -0.6133 H 1 UNK 0.0238 25 H3 -1.3205 0.4249 1.4357 H 1 UNK 0.0238 26 H4 0.3606 0.3841 0.9610 H 1 UNK 0.0238 27 H5 -0.6139 -1.0620 0.8502 H 1 UNK 0.0238 28 H6 -3.1124 0.2558 -0.2972 H 1 UNK 0.0238 29 H7 -2.4058 -1.2311 -0.8828 H 1 UNK 0.0238 30 H8 -2.6845 0.0968 -1.9838 H 1 UNK 0.0238 31 H9 0.5766 1.6274 -2.4299 H 1 UNK 0.0627 32 H10 2.7047 0.5827 -5.1831 H 1 UNK 0.0643 33 H11 2.4789 -1.7533 -4.0819 H 1 UNK 0.0627 34 H12 -1.1761 -2.0273 -0.2781 H 1 UNK 0.2922 35 H13 3.2348 -3.5266 -3.4424 H 1 UNK 0.0238 36 H14 1.9836 -3.6371 -4.6570 H 1 UNK 0.0238 37 H15 2.4367 -5.0525 -3.7381 H 1 UNK 0.0238 38 H16 2.6423 -3.6858 -1.0204 H 1 UNK 0.0238 39 H17 1.8442 -5.2118 -1.3160 H 1 UNK 0.0238 40 H18 0.9768 -3.9079 -0.5413 H 1 UNK 0.0238 41 H19 -0.3979 -3.9547 -3.9719 H 1 UNK 0.0238 42 H20 -0.8124 -4.0661 -2.2781 H 1 UNK 0.0238 43 H21 0.0551 -5.3700 -3.0528 H 1 UNK 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 FDBD02114 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0075 0.3449 -0.6186 C.3 1 UNK -0.0305 2 C1 1.6240 -1.1362 -0.6095 C.3 1 UNK 0.0913 3 O 0.1906 -1.2638 -0.4158 O.3 1 UNK -0.4503 4 C2 -0.3129 -2.5115 -0.3832 C.2 1 UNK 0.4090 5 O1 0.4248 -3.4677 -0.5130 O.2 1 UNK -0.2258 6 N -1.6356 -2.7001 -0.2066 N.am 1 UNK -0.2099 7 C3 -2.5254 -1.5468 -0.0500 C.3 1 UNK 0.0141 8 C4 -2.1398 -3.9495 -0.1740 C.2 1 UNK 0.2344 9 O2 -1.4035 -4.9039 -0.3035 O.2 1 UNK -0.2742 10 C5 -3.6189 -4.1603 0.0235 C.3 1 UNK 0.0794 11 S -3.9820 -5.9376 0.0211 S.3 1 UNK -0.0645 12 P -3.3919 -6.5475 1.9639 P.3 1 UNK 0.2296 13 S1 -1.6487 -5.9761 2.2916 S.2 1 UNK 0.0032 14 O3 -4.3832 -5.8990 3.0542 O.3 1 UNK -0.3236 15 C6 -4.7963 -4.5316 3.0145 C.3 1 UNK 0.0525 16 C7 -5.5926 -4.2024 4.2788 C.3 1 UNK -0.0411 17 O4 -3.4586 -8.1529 2.0657 O.3 1 UNK -0.3236 18 C8 -2.4873 -9.0119 1.4650 C.3 1 UNK 0.0525 19 C9 -2.8485 -10.4704 1.7533 C.3 1 UNK -0.0411 20 H 3.0638 0.4390 -0.7613 H 1 UNK 0.0262 21 H1 1.7327 0.7902 0.3147 H 1 UNK 0.0262 22 H2 1.4943 0.8413 -1.4155 H 1 UNK 0.0262 23 H3 2.1372 -1.6326 0.1874 H 1 UNK 0.0695 24 H4 1.8989 -1.5816 -1.5428 H 1 UNK 0.0695 25 H5 -1.9525 -0.6446 -0.1023 H 1 UNK 0.0434 26 H6 -3.0176 -1.6023 0.8984 H 1 UNK 0.0434 27 H7 -3.2560 -1.5512 -0.8318 H 1 UNK 0.0434 28 H8 -4.1560 -3.6855 -0.7708 H 1 UNK 0.0476 29 H9 -3.9177 -3.7365 0.9594 H 1 UNK 0.0476 30 H10 -5.4108 -4.3695 2.1537 H 1 UNK 0.0561 31 H11 -3.9342 -3.9000 2.9614 H 1 UNK 0.0561 32 H12 -6.4547 -4.8340 4.3319 H 1 UNK 0.0252 33 H13 -5.9019 -3.1785 4.2490 H 1 UNK 0.0252 34 H14 -4.9781 -4.3645 5.1396 H 1 UNK 0.0252 35 H15 -1.5211 -8.7968 1.8712 H 1 UNK 0.0561 36 H16 -2.4737 -8.8502 0.4074 H 1 UNK 0.0561 37 H17 -2.8621 -10.6321 2.8109 H 1 UNK 0.0252 38 H18 -2.1212 -11.1136 1.3035 H 1 UNK 0.0252 39 H19 -3.8147 -10.6856 1.3471 H 1 UNK 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 FDBD01882 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0212 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0789 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK -0.0805 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK -0.2991 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK 0.1145 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK -0.0375 11 S 0.9566 0.1803 -2.5355 S.O2 1 UNK -0.0260 12 O2 0.3487 1.4522 -2.7138 O.2 1 UNK -0.1740 13 O3 2.3320 0.1117 -2.1848 O.2 1 UNK -0.1740 14 C6 0.6936 -0.8017 -4.0379 C.3 1 UNK 0.0551 15 H 1.0042 1.8801 0.0026 H 1 UNK 0.0291 16 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0291 17 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0291 18 H3 0.0344 0.7879 4.5500 H 1 UNK 0.1517 19 H4 0.0688 -0.3255 6.5861 H 1 UNK 0.0427 20 H5 -0.8115 -1.6258 5.7479 H 1 UNK 0.0427 21 H6 0.9682 -1.6015 5.7310 H 1 UNK 0.0427 22 H7 0.4489 -1.7335 -1.1657 H 1 UNK 0.0596 23 H8 -1.8889 0.0696 -1.9403 H 1 UNK 0.0252 24 H9 -1.4414 -1.4533 -2.7458 H 1 UNK 0.0252 25 H10 -2.0147 -1.4727 -1.0608 H 1 UNK 0.0252 26 H11 -0.3718 -0.8399 -4.2650 H 1 UNK 0.0464 27 H12 1.2264 -0.3420 -4.8703 H 1 UNK 0.0464 28 H13 1.0682 -1.8132 -3.8810 H 1 UNK 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 FDBD01967 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK 0.1296 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK -0.1840 3 S -0.0379 2.9416 0.0182 S.3 1 UNK -0.0637 4 H 0.1962 3.3913 1.2802 H 1 UNK 0.1181 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBD01881 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0220 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0678 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK -0.0813 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK -0.2992 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK 0.0432 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK -0.0480 11 S 0.9566 0.1803 -2.5355 S.3 1 UNK -0.1550 12 C6 0.9684 -0.9298 -3.9701 C.3 1 UNK -0.0175 13 H 1.0042 1.8801 0.0026 H 1 UNK 0.0291 14 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0291 15 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0291 16 H3 0.0344 0.7879 4.5500 H 1 UNK 0.1517 17 H4 0.0688 -0.3255 6.5861 H 1 UNK 0.0427 18 H5 -0.8115 -1.6258 5.7479 H 1 UNK 0.0427 19 H6 0.9682 -1.6015 5.7310 H 1 UNK 0.0427 20 H7 0.4489 -1.7335 -1.1657 H 1 UNK 0.0471 21 H8 -1.4414 -1.4533 -2.7457 H 1 UNK 0.0244 22 H9 -2.0147 -1.4727 -1.0608 H 1 UNK 0.0244 23 H10 -1.8889 0.0696 -1.9403 H 1 UNK 0.0244 24 H11 1.4425 -1.8723 -3.6964 H 1 UNK 0.0341 25 H12 -0.0558 -1.1183 -4.2921 H 1 UNK 0.0341 26 H13 1.5255 -0.4658 -4.7840 H 1 UNK 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 FDBD02332 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3793 0.0096 C.ar 1 UNK -0.0312 2 C1 1.1805 2.0728 0.0019 C.ar 1 UNK 0.0281 3 N 2.3360 1.4365 -0.0125 N.ar 1 UNK -0.2625 4 C2 2.4059 0.1215 -0.0203 C.ar 1 UNK 0.0402 5 C3 1.2439 -0.6508 -0.0133 C.ar 1 UNK 0.0664 6 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK 0.0698 7 C5 -1.2810 -0.7945 0.0105 C.3 1 UNK 0.4182 8 F -2.3697 0.0839 0.0255 F 1 UNK -0.1659 9 F1 -1.3432 -1.5948 -1.1353 F 1 UNK -0.1659 10 F2 -1.3210 -1.6063 1.1492 F 1 UNK -0.1659 11 C6 1.3225 -2.1271 -0.0225 C.2 1 UNK 0.2468 12 O 0.3037 -2.7900 -0.0163 O.2 1 UNK -0.2701 13 N1 2.5238 -2.7379 -0.0377 N.am 1 UNK -0.2984 14 C7 2.6017 -4.2008 -0.0468 C.3 1 UNK 0.0993 15 C8 4.0136 -4.6169 -0.0629 C.1 1 UNK 0.0815 16 N2 5.1031 -4.9380 -0.0754 N.1 1 UNK -0.1949 17 H -0.9559 1.9122 0.0259 H 1 UNK 0.0638 18 H1 1.1688 3.1528 0.0075 H 1 UNK 0.0829 19 H2 3.3709 -0.3633 -0.0324 H 1 UNK 0.0837 20 H3 3.3368 -2.2089 -0.0426 H 1 UNK 0.1500 21 H4 2.1166 -4.5960 0.8458 H 1 UNK 0.0620 22 H5 2.0992 -4.5859 -0.9341 H 1 UNK 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 FDBD02288 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4279 -7.1223 5.2137 C.3 1 UNK -0.0468 2 C1 1.3982 -6.0130 4.1941 C.2 1 UNK -0.0907 3 C2 0.6928 -6.1489 3.0986 C.2 1 UNK -0.0838 4 C3 0.6631 -5.0396 2.0790 C.3 1 UNK -0.0036 5 C4 -0.0089 -5.3323 0.7360 C.3 1 UNK 0.0688 6 C5 -0.5903 -6.7079 0.5340 C.2 1 UNK 0.3116 7 O -1.3785 -7.1540 1.3338 O.2 1 UNK -0.2505 8 O1 -0.2326 -7.4375 -0.5344 O.3 1 UNK -0.4595 9 C6 -0.8324 -8.7534 -0.6648 C.3 1 UNK 0.1230 10 C7 -0.3158 -9.4193 -1.9141 C.ar 1 UNK 0.0657 11 C8 -0.9800 -9.2460 -3.1157 C.ar 1 UNK 0.1680 12 C9 -0.5046 -9.8582 -4.2652 C.ar 1 UNK 0.1646 13 C10 0.6342 -10.6427 -4.2109 C.ar 1 UNK 0.0256 14 C11 1.1510 -11.3082 -5.4603 C.3 1 UNK -0.0341 15 C12 1.2987 -10.8157 -3.0093 C.ar 1 UNK 0.1646 16 C13 0.8259 -10.1995 -1.8608 C.ar 1 UNK 0.1680 17 F 1.4748 -10.3680 -0.6879 F 1 UNK -0.2020 18 F1 2.4104 -11.5815 -2.9563 F 1 UNK -0.2021 19 F2 -1.1532 -9.6894 -5.4382 F 1 UNK -0.2021 20 F3 -2.0920 -8.4805 -3.1687 F 1 UNK -0.2020 21 C14 -0.6957 -4.4172 1.7517 C.3 1 UNK -0.0144 22 C15 -1.9203 -4.9686 2.4846 C.3 1 UNK -0.0585 23 C16 -0.7305 -2.9191 1.4426 C.3 1 UNK -0.0585 24 H 2.0507 -6.8352 6.0350 H 1 UNK 0.0272 25 H1 1.8188 -8.0106 4.7631 H 1 UNK 0.0272 26 H2 0.4352 -7.3088 5.5669 H 1 UNK 0.0272 27 H3 1.9336 -5.1463 4.3589 H 1 UNK 0.0566 28 H4 0.1574 -7.0156 2.9338 H 1 UNK 0.0572 29 H5 1.6166 -4.6600 2.3817 H 1 UNK 0.0356 30 H6 0.2795 -5.2423 -0.2905 H 1 UNK 0.0425 31 H7 -1.8962 -8.6560 -0.7264 H 1 UNK 0.0750 32 H8 -0.5774 -9.3477 0.1877 H 1 UNK 0.0750 33 H9 0.5143 -11.0629 -6.2845 H 1 UNK 0.0279 34 H10 1.1615 -12.3691 -5.3211 H 1 UNK 0.0279 35 H11 2.1442 -10.9652 -5.6624 H 1 UNK 0.0279 36 H12 -1.7942 -6.0182 2.6502 H 1 UNK 0.0235 37 H13 -2.7953 -4.8038 1.8912 H 1 UNK 0.0235 38 H14 -2.0279 -4.4695 3.4249 H 1 UNK 0.0235 39 H15 0.1674 -2.6393 0.9323 H 1 UNK 0.0235 40 H16 -0.8079 -2.3681 2.3565 H 1 UNK 0.0235 41 H17 -1.5753 -2.7023 0.8228 H 1 UNK 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 FDBD01976 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5624 2.3995 -0.2104 C.ar 1 UNK -0.0563 2 C1 1.6309 2.9762 -0.8729 C.ar 1 UNK -0.0255 3 C2 2.8526 2.3313 -0.9152 C.ar 1 UNK 0.1383 4 C3 3.0068 1.0914 -0.2847 C.ar 1 UNK 0.1073 5 C4 1.9204 0.5156 0.3837 C.ar 1 UNK 0.1383 6 C5 0.7058 1.1745 0.4155 C.ar 1 UNK -0.0255 7 F 2.0582 -0.6811 0.9953 F 1 UNK -0.2046 8 C6 4.3062 0.3956 -0.3248 C.2 1 UNK 0.2570 9 O 5.1301 0.5960 0.5461 O.2 1 UNK -0.2695 10 N 4.5804 -0.4626 -1.3272 N.am 1 UNK -0.2357 11 C7 5.7681 -1.0986 -1.3639 C.2 1 UNK 0.3105 12 O1 6.5920 -0.8982 -0.4929 O.2 1 UNK -0.2521 13 N1 6.0423 -1.9568 -2.3663 N.am 1 UNK -0.2666 14 C8 7.3055 -2.5608 -2.4465 C.ar 1 UNK 0.0704 15 C9 8.0689 -2.7286 -1.2997 C.ar 1 UNK -0.0342 16 C10 9.3127 -3.3239 -1.3788 C.ar 1 UNK -0.0174 17 C11 9.8002 -3.7547 -2.6044 C.ar 1 UNK 0.1313 18 C12 9.0389 -3.5880 -3.7520 C.ar 1 UNK 0.0177 19 C13 7.7913 -2.9970 -3.6740 C.ar 1 UNK 0.1480 20 F1 7.0492 -2.8342 -4.7912 F 1 UNK -0.2034 21 O2 11.0248 -4.3401 -2.6806 O.3 1 UNK -0.4545 22 C14 11.1952 -5.5444 -2.0743 C.ar 1 UNK 0.1467 23 C15 10.1110 -6.1940 -1.5022 C.ar 1 UNK -0.0173 24 C16 10.2867 -7.4183 -0.8868 C.ar 1 UNK -0.0466 25 C17 11.5418 -7.9968 -0.8401 C.ar 1 UNK 0.0564 26 C18 12.6245 -7.3523 -1.4092 C.ar 1 UNK -0.0282 27 C19 12.4536 -6.1296 -2.0313 C.ar 1 UNK 0.0837 28 Cl 13.8131 -5.3207 -2.7462 Cl 1 UNK -0.0797 29 C20 11.7299 -9.3320 -0.1671 C.3 1 UNK 0.4175 30 F2 11.5494 -10.3556 -1.1035 F 1 UNK -0.1659 31 F3 13.0219 -9.4085 0.3642 F 1 UNK -0.1659 32 F4 10.7932 -9.4713 0.8626 F 1 UNK -0.1659 33 F5 3.8946 2.8959 -1.5636 F 1 UNK -0.2046 34 H -0.3882 2.9109 -0.1777 H 1 UNK 0.0619 35 H1 1.5100 3.9330 -1.3589 H 1 UNK 0.0646 36 H2 -0.1335 0.7318 0.9311 H 1 UNK 0.0646 37 H3 3.9229 -0.6225 -2.0223 H 1 UNK 0.1594 38 H4 5.3660 -2.1566 -3.0323 H 1 UNK 0.1565 39 H5 7.6905 -2.3934 -0.3454 H 1 UNK 0.0638 40 H6 9.9064 -3.4539 -0.4861 H 1 UNK 0.0655 41 H7 9.4189 -3.9235 -4.7057 H 1 UNK 0.0684 42 H8 9.1305 -5.7427 -1.5375 H 1 UNK 0.0655 43 H9 9.4427 -7.9240 -0.4414 H 1 UNK 0.0624 44 H10 13.6038 -7.8061 -1.3710 H 1 UNK 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 FDBD02151 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4078 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK 0.2283 11 C5 3.8193 -0.7087 -2.2737 C.ar 1 UNK 0.0216 12 C6 5.1198 -0.5529 -1.8331 C.ar 1 UNK 0.0486 13 C7 5.7703 0.8064 -1.8439 C.3 1 UNK -0.0220 14 N 5.7879 -1.6120 -1.4006 N.ar 1 UNK -0.2000 15 C8 5.2270 -2.8100 -1.3861 C.ar 1 UNK 0.3210 16 N1 3.9827 -2.9994 -1.7944 N.ar 1 UNK -0.1593 17 O3 5.9427 -3.8687 -0.9371 O.3 1 UNK -0.4657 18 C9 5.2917 -5.1408 -0.9416 C.3 1 UNK 0.0819 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 29 H10 3.2772 0.1002 -2.6154 H 1 UNK 0.0689 30 H11 5.0792 1.5295 -2.2240 H 1 UNK 0.0293 31 H12 6.6392 0.7810 -2.4678 H 1 UNK 0.0293 32 H13 6.0544 1.0738 -0.8476 H 1 UNK 0.0293 33 H14 5.9617 -5.8856 -0.5658 H 1 UNK 0.0661 34 H15 5.0048 -5.3911 -1.9416 H 1 UNK 0.0661 35 H16 4.4212 -5.0982 -0.3208 H 1 UNK 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 FDBD02173 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.4246 10 C4 0.3502 -2.0567 3.9069 C.ar 1 UNK 0.1479 11 C5 -0.6018 -3.0514 4.0740 C.ar 1 UNK -0.0166 12 C6 -1.6255 -2.8808 4.9858 C.ar 1 UNK -0.0398 13 C7 -1.7020 -1.7184 5.7327 C.ar 1 UNK 0.0426 14 C8 -0.7538 -0.7245 5.5682 C.ar 1 UNK -0.0215 15 C9 0.2756 -0.8936 4.6608 C.ar 1 UNK 0.0844 16 Cl 1.4654 0.3535 4.4544 Cl 1 UNK -0.0797 17 Cl1 -2.9899 -1.5068 6.8774 Cl 1 UNK -0.0835 18 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 19 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 20 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 21 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 22 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 24 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 25 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 26 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 27 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 28 H10 -0.5454 -3.9186 3.5174 H 1 UNK 0.0655 29 H11 -2.3339 -3.6209 5.1100 H 1 UNK 0.0633 30 H12 -0.8149 0.1435 6.1230 H 1 UNK 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 FDBD01986 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2171 1.4398 0.0913 C.3 1 UNK -0.0305 2 C1 -0.1351 -0.0863 0.0195 C.3 1 UNK 0.0914 3 O 0.4825 -0.4728 -1.2098 O.2 1 UNK -0.4502 4 C2 0.6321 -1.7965 -1.4312 C.2 1 UNK 0.3835 5 N 0.2219 -2.6531 -0.5458 N.2 1 UNK -0.2132 6 C3 0.2422 -4.0863 -0.8489 C.3 1 UNK 0.0805 7 C4 1.2511 -4.7864 0.0638 C.3 1 UNK 0.1092 8 O1 0.8111 -4.6930 1.4202 O.3 1 UNK -0.4901 9 C5 1.6002 -5.2687 2.3662 C.ar 1 UNK 0.1208 10 C6 2.7759 -5.9045 1.9954 C.ar 1 UNK -0.0165 11 C7 3.5775 -6.4892 2.9561 C.ar 1 UNK -0.0159 12 C8 3.2069 -6.4406 4.2921 C.ar 1 UNK 0.1287 13 C9 2.0311 -5.8046 4.6629 C.ar 1 UNK -0.0159 14 C10 1.2324 -5.2150 3.7025 C.ar 1 UNK -0.0165 15 O2 3.9957 -7.0166 5.2379 O.3 1 UNK -0.4560 16 C11 5.1898 -7.5324 4.8449 C.ar 1 UNK 0.1284 17 C12 6.2533 -6.6867 4.5633 C.ar 1 UNK -0.0193 18 C13 7.4663 -7.2137 4.1645 C.ar 1 UNK -0.0583 19 C14 7.6211 -8.5825 4.0452 C.ar 1 UNK -0.0615 20 C15 6.5629 -9.4274 4.3248 C.ar 1 UNK -0.0583 21 C16 5.3496 -8.9059 4.7300 C.ar 1 UNK -0.0193 22 O3 1.2081 -2.2292 -2.5732 O.2 1 UNK -0.4658 23 H -0.6795 1.7292 1.0118 H 1 UNK 0.0262 24 H1 -0.7979 1.8048 -0.7299 H 1 UNK 0.0262 25 H2 0.7688 1.8527 0.0422 H 1 UNK 0.0262 26 H3 -1.1210 -0.4992 0.0686 H 1 UNK 0.0695 27 H4 0.4457 -0.4513 0.8407 H 1 UNK 0.0695 28 H5 0.5253 -4.2308 -1.8706 H 1 UNK 0.0544 29 H6 -0.7316 -4.4989 -0.6868 H 1 UNK 0.0544 30 H7 2.2071 -4.3160 -0.0342 H 1 UNK 0.0715 31 H8 1.3301 -5.8163 -0.2155 H 1 UNK 0.0715 32 H9 3.0517 -5.9406 1.0016 H 1 UNK 0.0655 33 H10 4.4522 -6.9623 2.6801 H 1 UNK 0.0655 34 H11 1.7532 -5.7720 5.6562 H 1 UNK 0.0655 35 H12 0.3620 -4.7345 3.9792 H 1 UNK 0.0655 36 H13 6.1381 -5.6650 4.6517 H 1 UNK 0.0654 37 H14 8.2577 -6.5852 3.9554 H 1 UNK 0.0619 38 H15 8.5281 -8.9742 3.7469 H 1 UNK 0.0618 39 H16 6.6796 -10.4485 4.2307 H 1 UNK 0.0619 40 H17 4.5627 -9.5373 4.9471 H 1 UNK 0.0654 41 H18 1.5041 -1.6110 -3.2121 H 1 UNK 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 FDBD02144 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6477 1.5122 0.4586 C.3 1 UNK -0.0306 2 C1 -0.6398 -0.0178 0.4633 C.3 1 UNK 0.0900 3 O 0.2750 -0.4940 1.4855 O.3 1 UNK -0.4613 4 C2 0.3995 -1.8289 1.6212 C.2 1 UNK 0.3468 5 O1 -0.2389 -2.5746 0.9050 O.2 1 UNK -0.2447 6 C3 1.3102 -2.3845 2.6386 C.ar 1 UNK 0.1460 7 C4 1.9474 -1.5522 3.5397 C.ar 1 UNK 0.2200 8 N 2.7798 -2.0993 4.4643 N.ar 1 UNK -0.0546 9 C5 2.9761 -3.4583 4.4922 C.ar 1 UNK 0.3390 10 C6 3.8624 -3.7173 5.5259 C.ar 1 UNK 0.0980 11 C7 4.1928 -2.4980 6.1145 C.ar 1 UNK 0.2596 12 N1 3.5519 -1.5352 5.4867 N.ar 1 UNK -0.1206 13 O2 5.0385 -2.3307 7.1649 O.3 1 UNK -0.4048 14 P 6.5749 -2.1062 6.7392 P.3 1 UNK 0.3626 15 S 6.6583 -0.8830 5.3358 S.2 1 UNK 0.0363 16 O3 7.4026 -1.5368 7.9973 O.3 1 UNK -0.3020 17 C8 8.6974 -0.9450 7.8736 C.3 1 UNK 0.0548 18 C9 9.1950 -0.5134 9.2546 C.3 1 UNK -0.0410 19 O4 7.2115 -3.5079 6.2680 O.3 1 UNK -0.3020 20 C10 6.9160 -4.1123 5.0073 C.3 1 UNK 0.0548 21 C11 7.6844 -5.4292 4.8804 C.3 1 UNK -0.0410 22 N2 2.3553 -4.2625 3.6155 N.ar 1 UNK -0.1884 23 C12 1.5410 -3.7793 2.7115 C.ar 1 UNK 0.0646 24 C13 0.8582 -4.7073 1.7401 C.3 1 UNK -0.0211 25 H -1.3218 1.8631 -0.2946 H 1 UNK 0.0262 26 H1 0.3380 1.8733 0.2514 H 1 UNK 0.0262 27 H2 -0.9648 1.8702 1.4158 H 1 UNK 0.0262 28 H3 -0.3227 -0.3758 -0.4939 H 1 UNK 0.0695 29 H4 -1.6255 -0.3789 0.6705 H 1 UNK 0.0695 30 H5 1.7936 -0.5321 3.5108 H 1 UNK 0.1415 31 H6 4.2141 -4.6454 5.8086 H 1 UNK 0.0757 32 H7 3.6065 -0.5758 5.7009 H 1 UNK 0.2409 33 H8 8.6392 -0.0904 7.2324 H 1 UNK 0.0562 34 H9 9.3772 -1.6583 7.4565 H 1 UNK 0.0562 35 H10 8.5152 0.1999 9.6718 H 1 UNK 0.0252 36 H11 10.1645 -0.0703 9.1619 H 1 UNK 0.0252 37 H12 9.2532 -1.3680 9.8959 H 1 UNK 0.0252 38 H13 7.2078 -3.4516 4.2179 H 1 UNK 0.0562 39 H14 5.8655 -4.3046 4.9415 H 1 UNK 0.0562 40 H15 8.7349 -5.2369 4.9462 H 1 UNK 0.0252 41 H16 7.4631 -5.8817 3.9364 H 1 UNK 0.0252 42 H17 7.3926 -6.0899 5.6698 H 1 UNK 0.0252 43 H18 0.2358 -4.1387 1.0811 H 1 UNK 0.0293 44 H19 0.2581 -5.4099 2.2797 H 1 UNK 0.0293 45 H20 1.5958 -5.2322 1.1698 H 1 UNK 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 FDBD01934 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7568 1.4274 -0.4539 C.3 1 UNK -0.0397 2 C1 -0.5394 -0.0593 -0.3383 C.ar 1 UNK -0.0501 3 C2 -0.8015 -0.8800 -1.4210 C.ar 1 UNK -0.0568 4 C3 -0.6045 -2.2418 -1.3217 C.ar 1 UNK -0.0358 5 C4 -0.1393 -2.7911 -0.1261 C.ar 1 UNK 0.0682 6 C5 0.1235 -1.9580 0.9617 C.ar 1 UNK -0.0248 7 C6 0.6261 -2.5427 2.2565 C.3 1 UNK -0.0377 8 C7 -0.0731 -0.5969 0.8479 C.ar 1 UNK -0.0539 9 N 0.0582 -4.1445 -0.0208 N.2 1 UNK -0.2402 10 C8 0.7088 -4.7820 -0.9516 C.2 1 UNK 0.0840 11 N1 0.8130 -6.1450 -0.9022 N.pl3 1 UNK -0.3272 12 C9 0.1928 -6.8877 0.1978 C.3 1 UNK 0.0012 13 C10 1.5448 -6.8621 -1.9493 C.3 1 UNK 0.0012 14 H -0.5044 1.8979 0.4733 H 1 UNK 0.0278 15 H1 -1.7837 1.6209 -0.6841 H 1 UNK 0.0278 16 H2 -0.1367 1.8190 -1.2330 H 1 UNK 0.0278 17 H3 -1.1451 -0.4725 -2.3047 H 1 UNK 0.0621 18 H4 -0.8007 -2.8530 -2.1298 H 1 UNK 0.0639 19 H5 0.7163 -3.6043 2.1572 H 1 UNK 0.0278 20 H6 -0.0638 -2.3153 3.0421 H 1 UNK 0.0278 21 H7 1.5827 -2.1237 2.4895 H 1 UNK 0.0278 22 H8 0.1282 0.0212 1.6494 H 1 UNK 0.0623 23 H9 1.1457 -4.2588 -1.7265 H 1 UNK 0.0999 24 H10 -0.2935 -6.2031 0.8609 H 1 UNK 0.0428 25 H11 0.9458 -7.4281 0.7325 H 1 UNK 0.0428 26 H12 -0.5268 -7.5744 -0.1965 H 1 UNK 0.0428 27 H13 1.9252 -6.1611 -2.6626 H 1 UNK 0.0428 28 H14 0.8856 -7.5476 -2.4396 H 1 UNK 0.0428 29 H15 2.3582 -7.4014 -1.5105 H 1 UNK 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 FDBD02282 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0227 1.4930 0.0307 C.3 1 UNK -0.0618 2 C1 0.0146 -0.0370 0.0207 C.3 1 UNK -0.0372 3 C2 -1.4089 -0.5317 0.0161 C.2 1 UNK -0.0808 4 C3 -1.8393 -1.2793 -0.9698 C.2 1 UNK -0.0225 5 C4 -0.9564 -1.5322 -2.1646 C.3 1 UNK -0.0393 6 C5 -3.2173 -1.8864 -0.9091 C.3 1 UNK 0.2086 7 C6 -4.0525 -1.3155 -1.9783 C.1 1 UNK 0.1119 8 N -4.6971 -0.8748 -2.8035 N.1 1 UNK -0.1923 9 O -3.1209 -3.3243 -1.0859 O.3 1 UNK -0.4415 10 C7 -4.0529 -4.0767 -0.4800 C.2 1 UNK 0.3129 11 O1 -4.9205 -3.5511 0.1764 O.2 1 UNK -0.2504 12 C8 -4.0171 -5.5769 -0.6184 C.3 1 UNK 0.0689 13 C9 -3.6728 -6.3934 0.6289 C.3 1 UNK -0.0011 14 C10 -3.3954 -5.6358 1.9018 C.2 1 UNK -0.0499 15 C11 -2.9319 -6.2689 2.9550 C.2 1 UNK 0.1029 16 Cl -2.6386 -7.9783 2.8808 Cl 1 UNK -0.0708 17 Cl1 -2.6124 -5.3962 4.4213 Cl 1 UNK -0.0708 18 C12 -5.1070 -6.3784 0.0961 C.3 1 UNK -0.0143 19 C13 -6.1498 -5.5955 0.8965 C.3 1 UNK -0.0585 20 C14 -5.6181 -7.6456 -0.5923 C.3 1 UNK -0.0585 21 H 1.0334 1.8443 0.0340 H 1 UNK 0.0233 22 H1 -0.4806 1.8466 0.9062 H 1 UNK 0.0233 23 H2 -0.4790 1.8580 -0.8411 H 1 UNK 0.0233 24 H3 0.5163 -0.4020 0.8925 H 1 UNK 0.0305 25 H4 0.5180 -0.3907 -0.8548 H 1 UNK 0.0305 26 H5 -2.0446 -0.2815 0.7896 H 1 UNK 0.0573 27 H6 -0.0235 -1.0250 -2.0325 H 1 UNK 0.0276 28 H7 -1.4384 -1.1680 -3.0477 H 1 UNK 0.0276 29 H8 -0.7804 -2.5831 -2.2619 H 1 UNK 0.0276 30 H9 -3.6596 -1.6728 0.0415 H 1 UNK 0.0945 31 H10 -3.6444 -5.5317 -1.6204 H 1 UNK 0.0425 32 H11 -2.9594 -7.1563 0.8614 H 1 UNK 0.0357 33 H12 -3.5696 -4.6196 1.9459 H 1 UNK 0.0598 34 H13 -5.6905 -4.7337 1.3338 H 1 UNK 0.0235 35 H14 -6.5475 -6.2189 1.6699 H 1 UNK 0.0235 36 H15 -6.9407 -5.2864 0.2455 H 1 UNK 0.0235 37 H16 -4.8139 -8.1136 -1.1207 H 1 UNK 0.0235 38 H17 -6.3956 -7.3885 -1.2810 H 1 UNK 0.0235 39 H18 -6.0023 -8.3209 0.1434 H 1 UNK 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 FDBD01909 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0429 1.4759 0.0538 C.3 1 UNK -0.0281 2 C1 -0.0100 -0.0533 0.0155 C.3 1 UNK 0.0948 3 C2 -1.4412 -0.5943 0.0144 C.3 1 UNK -0.0281 4 O 0.6636 -0.4857 -1.1682 O.3 1 UNK -0.4857 5 C3 2.0201 -0.5631 -1.1133 C.ar 1 UNK 0.1630 6 C4 2.6958 -0.1215 0.0132 C.ar 1 UNK -0.0162 7 C5 4.0747 -0.2013 0.0676 C.ar 1 UNK -0.0581 8 C6 4.7828 -0.7208 -1.0003 C.ar 1 UNK -0.0581 9 C7 4.1151 -1.1626 -2.1271 C.ar 1 UNK -0.0155 10 C8 2.7324 -1.0912 -2.1857 C.ar 1 UNK 0.1746 11 O1 2.0738 -1.5260 -3.2934 O.3 1 UNK -0.4078 12 C9 1.6797 -0.5896 -4.1772 C.2 1 UNK 0.4055 13 O2 1.9977 0.5719 -4.0141 O.2 1 UNK -0.2260 14 N 0.9327 -0.9405 -5.2427 N.am 1 UNK -0.2838 15 C10 0.5040 0.0783 -6.2042 C.3 1 UNK 0.0032 16 H 0.9767 1.8613 0.0546 H 1 UNK 0.0265 17 H1 -0.5721 1.8500 -0.8226 H 1 UNK 0.0265 18 H2 -0.5567 1.8057 0.9567 H 1 UNK 0.0265 19 H3 0.5192 -0.4274 0.8919 H 1 UNK 0.0727 20 H4 -1.9703 -0.2202 -0.8620 H 1 UNK 0.0265 21 H5 -1.4177 -1.6837 -0.0129 H 1 UNK 0.0265 22 H6 -1.9550 -0.2645 0.9174 H 1 UNK 0.0265 23 H7 2.1451 0.2853 0.8484 H 1 UNK 0.0655 24 H8 4.6001 0.1432 0.9460 H 1 UNK 0.0619 25 H9 5.8601 -0.7812 -0.9541 H 1 UNK 0.0619 26 H10 4.6707 -1.5677 -2.9599 H 1 UNK 0.0655 27 H11 0.6789 -1.8676 -5.3729 H 1 UNK 0.1517 28 H12 -0.1009 0.8278 -5.6939 H 1 UNK 0.0427 29 H13 1.3803 0.5556 -6.6428 H 1 UNK 0.0427 30 H14 -0.0864 -0.3907 -6.9914 H 1 UNK 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 FDBD02203 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0560 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0126 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0560 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0560 5 C4 0.7074 -0.4901 -1.2379 C.ar 1 UNK -0.0404 6 C5 0.0347 -1.2845 -2.1480 C.ar 1 UNK -0.0545 7 C6 0.6787 -1.7320 -3.2853 C.ar 1 UNK -0.0177 8 C7 2.0016 -1.3835 -3.5147 C.ar 1 UNK 0.1494 9 C8 2.6751 -0.5855 -2.6001 C.ar 1 UNK 0.0833 10 C9 2.0242 -0.1362 -1.4661 C.ar 1 UNK -0.0361 11 Cl 4.3308 -0.1469 -2.8831 Cl 1 UNK -0.0797 12 O 2.6374 -1.8230 -4.6328 O.3 1 UNK -0.4113 13 P 2.2003 -1.0557 -5.9790 P.3 1 UNK 0.4611 14 O1 0.7265 -0.9256 -6.0164 O.2 1 UNK -0.2281 15 N 2.8994 0.4750 -6.0044 N.3 1 UNK -0.2151 16 C10 4.3652 0.3850 -5.9683 C.3 1 UNK -0.0044 17 O2 2.6977 -1.8942 -7.2603 O.3 1 UNK -0.2903 18 C11 2.2896 -1.5903 -8.5956 C.3 1 UNK 0.0479 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0238 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0238 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0238 22 H3 0.2413 -0.1658 2.1218 H 1 UNK 0.0238 23 H4 1.7459 -0.1405 1.2339 H 1 UNK 0.0238 24 H5 0.7566 -1.5808 1.2356 H 1 UNK 0.0238 25 H6 -1.9341 -0.1885 0.8933 H 1 UNK 0.0238 26 H7 -1.4188 -1.6035 0.0070 H 1 UNK 0.0238 27 H8 -1.9508 -0.1791 -0.8539 H 1 UNK 0.0238 28 H9 -0.9496 -1.5434 -1.9775 H 1 UNK 0.0622 29 H10 0.1759 -2.3252 -3.9638 H 1 UNK 0.0655 30 H11 2.5216 0.4637 -0.7896 H 1 UNK 0.0636 31 H12 2.5775 1.0022 -5.1927 H 1 UNK 0.1343 32 H13 4.7097 -0.1672 -6.8176 H 1 UNK 0.0394 33 H14 4.6700 -0.1129 -5.0716 H 1 UNK 0.0394 34 H15 4.7836 1.3696 -5.9894 H 1 UNK 0.0394 35 H16 2.7465 -2.2802 -9.2739 H 1 UNK 0.0529 36 H17 2.5917 -0.5940 -8.8429 H 1 UNK 0.0529 37 H18 1.2251 -1.6690 -8.6699 H 1 UNK 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 FDBD02148 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4079 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK 0.2256 11 C5 3.8201 -0.7091 -2.2734 C.ar 1 UNK 0.0214 12 C6 5.1207 -0.5569 -1.8320 C.ar 1 UNK 0.0453 13 C7 5.7755 0.8004 -1.8409 C.3 1 UNK -0.0221 14 N 5.7849 -1.6193 -1.4004 N.ar 1 UNK -0.2367 15 C8 5.2230 -2.8110 -1.3874 C.ar 1 UNK 0.1356 16 C9 6.0173 -3.9902 -0.8877 C.3 1 UNK 0.0134 17 C10 5.3049 -4.6122 0.3150 C.3 1 UNK -0.0557 18 C11 6.1402 -5.0313 -2.0021 C.3 1 UNK -0.0557 19 N1 3.9836 -2.9992 -1.7942 N.ar 1 UNK -0.1974 20 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 30 H10 3.2794 0.1008 -2.6149 H 1 UNK 0.0689 31 H11 5.0869 1.5261 -2.2205 H 1 UNK 0.0293 32 H12 6.6446 0.7730 -2.4644 H 1 UNK 0.0293 33 H13 6.0599 1.0657 -0.8441 H 1 UNK 0.0293 34 H14 6.9935 -3.6644 -0.5947 H 1 UNK 0.0374 35 H15 4.3287 -4.9380 0.0220 H 1 UNK 0.0236 36 H16 5.2189 -3.8841 1.0943 H 1 UNK 0.0236 37 H17 5.8688 -5.4495 0.6698 H 1 UNK 0.0236 38 H18 5.1640 -5.3571 -2.2951 H 1 UNK 0.0236 39 H19 6.7041 -5.8686 -1.6474 H 1 UNK 0.0236 40 H20 6.6384 -4.5963 -2.8432 H 1 UNK 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 FDBD02324 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0310 1.2468 -0.6840 C.ar 1 UNK -0.0611 2 C1 1.1929 1.9880 -0.4858 C.ar 1 UNK -0.0611 3 C2 2.4105 1.3782 -0.4210 C.ar 1 UNK -0.0533 4 C3 2.4952 -0.0134 -0.5552 C.ar 1 UNK -0.0052 5 C4 1.3142 -0.7669 -0.7561 C.ar 1 UNK -0.0082 6 C5 0.0791 -0.1090 -0.8183 C.ar 1 UNK -0.0534 7 C6 1.4147 -2.2175 -0.8941 C.ar 1 UNK 0.0073 8 C7 2.6600 -2.8274 -0.8260 C.ar 1 UNK -0.0515 9 C8 3.8143 -2.0909 -0.6296 C.ar 1 UNK -0.0484 10 C9 3.7774 -0.7100 -0.4921 C.ar 1 UNK 0.0444 11 C10 5.0244 0.0486 -0.2847 C.2 1 UNK 0.2451 12 O 5.0018 1.2644 -0.2731 O.2 1 UNK -0.2702 13 N 6.1895 -0.6054 -0.1079 N.am 1 UNK -0.3026 14 C11 7.4287 0.1483 0.0982 C.3 1 UNK 0.0875 15 C12 8.5780 -0.8114 0.2687 C.2 1 UNK 0.2005 16 N1 8.3688 -2.0838 0.2197 N.2 1 UNK -0.2445 17 C13 9.5017 -3.0126 0.2125 C.3 1 UNK 0.1380 18 C14 9.4967 -3.8330 1.5040 C.3 1 UNK 0.4090 19 F 8.3019 -4.5553 1.5931 F 1 UNK -0.1687 20 F1 10.5785 -4.7200 1.4972 F 1 UNK -0.1687 21 F2 9.6051 -2.9737 2.6027 F 1 UNK -0.1687 22 O1 9.8257 -0.3403 0.4726 O.2 1 UNK -0.4946 23 C15 0.2028 -3.0279 -1.1037 C.2 1 UNK 0.0923 24 N2 -1.0050 -2.5762 -1.1893 N.2 1 UNK -0.0876 25 O2 -1.9596 -3.5979 -1.3992 O.2 1 UNK -0.3726 26 C16 -1.3423 -4.8514 -1.0428 C.3 1 UNK 0.2625 27 C17 0.1583 -4.5358 -1.2627 C.3 1 UNK 0.0489 28 C18 -1.6208 -5.1996 0.3967 C.ar 1 UNK 0.0094 29 C19 -2.8090 -4.8079 0.9852 C.ar 1 UNK -0.0427 30 C20 -3.0651 -5.1269 2.3054 C.ar 1 UNK 0.0566 31 C21 -2.1331 -5.8375 3.0384 C.ar 1 UNK -0.0317 32 C22 -0.9441 -6.2297 2.4502 C.ar 1 UNK 0.0419 33 C23 -0.6909 -5.9153 1.1266 C.ar 1 UNK -0.0360 34 Cl 0.2268 -7.1221 3.3701 Cl 1 UNK -0.0835 35 C24 -4.3605 -4.6996 2.9461 C.3 1 UNK 0.4175 36 F3 -5.3233 -5.6978 2.7621 F 1 UNK -0.1659 37 F4 -4.1581 -4.4935 4.3149 F 1 UNK -0.1659 38 F5 -4.8027 -3.5107 2.3559 F 1 UNK -0.1659 39 C25 -1.8041 -5.9736 -1.9747 C.3 1 UNK 0.4366 40 F6 -1.4836 -5.6441 -3.2960 F 1 UNK -0.1661 41 F7 -1.1624 -7.1658 -1.6225 F 1 UNK -0.1661 42 F8 -3.1886 -6.1370 -1.8575 F 1 UNK -0.1661 43 H -0.8794 1.7306 -0.7299 H 1 UNK 0.0618 44 H1 1.1315 3.0134 -0.3866 H 1 UNK 0.0618 45 H2 3.2646 1.9385 -0.2740 H 1 UNK 0.0624 46 H3 -0.7891 -0.6473 -0.9649 H 1 UNK 0.0624 47 H4 2.7260 -3.8526 -0.9240 H 1 UNK 0.0624 48 H5 4.7227 -2.5786 -0.5843 H 1 UNK 0.0625 49 H6 6.2078 -1.5897 -0.1173 H 1 UNK 0.1495 50 H7 7.3363 0.7535 0.9757 H 1 UNK 0.0559 51 H8 7.6102 0.7750 -0.7499 H 1 UNK 0.0559 52 H9 10.4155 -2.4601 0.1444 H 1 UNK 0.0599 53 H10 9.4189 -3.6697 -0.6279 H 1 UNK 0.0599 54 H11 9.9776 0.5836 0.5082 H 1 UNK 0.2934 55 H12 0.7671 -5.0203 -0.5282 H 1 UNK 0.0376 56 H13 0.5324 -4.8768 -2.2054 H 1 UNK 0.0376 57 H14 -3.5050 -4.2771 0.4385 H 1 UNK 0.0627 58 H15 -2.3243 -6.0754 4.0242 H 1 UNK 0.0638 59 H16 0.1921 -6.2152 0.6847 H 1 UNK 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 FDBD02350 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0439 1.5370 -0.0711 C.3 1 UNK -0.0306 2 C1 -0.0190 0.0073 -0.0570 C.3 1 UNK 0.0897 3 O -1.3799 -0.4990 -0.0571 O.3 1 UNK -0.4642 4 C2 -1.5341 -1.8323 -0.0453 C.2 1 UNK 0.3215 5 O1 -0.5640 -2.5526 -0.0353 O.2 1 UNK -0.2498 6 C3 -2.9171 -2.4310 -0.0447 C.3 1 UNK 0.1468 7 S -2.7929 -4.2366 -0.0276 S.3 1 UNK 0.2198 8 C4 -4.5031 -4.6609 -0.0297 C.cat 1 UNK 0.7049 9 N -5.5132 -3.8176 -0.0468 N.2 1 UNK 0.2436 10 C5 -6.6642 -4.4920 -0.0430 C.cat 1 UNK 0.4807 11 C6 -8.0372 -3.8710 -0.0595 C.3 1 UNK 0.0832 12 C7 -7.9072 -2.3467 -0.0807 C.3 1 UNK -0.0483 13 C8 -8.7922 -4.3358 -1.3065 C.3 1 UNK -0.0483 14 C9 -8.8061 -4.3000 1.1917 C.3 1 UNK -0.0483 15 N1 -6.4164 -5.7732 -0.0236 N.2 1 UNK 0.2869 16 N2 -5.0201 -5.9233 -0.0199 N.am 1 UNK 0.3441 17 C10 -4.3300 -7.0809 -0.0026 C.2 1 UNK 0.5834 18 O2 -3.1187 -7.0676 -0.0969 O.2 1 UNK -0.1906 19 N3 -4.9836 -8.2532 0.1194 N.am 1 UNK -0.2416 20 C11 -4.2486 -9.5161 0.0137 C.3 1 UNK 0.0089 21 C12 -6.4291 -8.2647 0.3578 C.3 1 UNK 0.0089 22 H 0.9590 1.9101 -0.0710 H 1 UNK 0.0262 23 H1 -0.5571 1.8934 0.7975 H 1 UNK 0.0262 24 H2 -0.5510 1.8774 -0.9497 H 1 UNK 0.0262 25 H3 0.4881 -0.3331 0.8216 H 1 UNK 0.0694 26 H4 0.4942 -0.3491 -0.9257 H 1 UNK 0.0694 27 H5 -3.4417 -2.1179 -0.9232 H 1 UNK 0.0536 28 H6 -3.4479 -2.1018 0.8241 H 1 UNK 0.0536 29 H7 -7.3694 -2.0467 -0.9558 H 1 UNK 0.0241 30 H8 -7.3792 -2.0216 0.7913 H 1 UNK 0.0241 31 H9 -8.8820 -1.9057 -0.0925 H 1 UNK 0.0241 32 H10 -8.2544 -4.0358 -2.1815 H 1 UNK 0.0241 33 H11 -9.7670 -3.8948 -1.3183 H 1 UNK 0.0241 34 H12 -8.8831 -5.4018 -1.2917 H 1 UNK 0.0241 35 H13 -8.2781 -3.9749 2.0637 H 1 UNK 0.0241 36 H14 -8.8970 -5.3660 1.2065 H 1 UNK 0.0241 37 H15 -9.7809 -3.8591 1.1799 H 1 UNK 0.0241 38 H16 -3.2126 -9.3124 -0.1596 H 1 UNK 0.0430 39 H17 -4.6403 -10.0897 -0.8002 H 1 UNK 0.0430 40 H18 -4.3561 -10.0686 0.9237 H 1 UNK 0.0430 41 H19 -6.7908 -7.2588 0.4051 H 1 UNK 0.0430 42 H20 -6.6340 -8.7613 1.2832 H 1 UNK 0.0430 43 H21 -6.9182 -8.7824 -0.4408 H 1 UNK 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 FDBD01856 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6617 0.3481 -8.2484 C.3 1 UNK -0.0468 2 C1 -0.3194 0.3946 -6.7816 C.2 1 UNK -0.0907 3 C2 -1.2693 0.5433 -5.8917 C.2 1 UNK -0.0838 4 C3 -2.7042 0.6678 -6.3350 C.3 1 UNK -0.0061 5 C4 -3.5371 -0.3786 -5.6404 C.2 1 UNK 0.0013 6 C5 -4.2207 -0.1586 -4.5265 C.2 1 UNK -0.0255 7 C6 -4.2684 1.1576 -3.7940 C.3 1 UNK -0.0397 8 C7 -4.9446 -1.4092 -4.0948 C.3 1 UNK 0.1315 9 C8 -4.5926 -2.4743 -5.1482 C.3 1 UNK 0.0512 10 C9 -3.6881 -1.7477 -6.1206 C.2 1 UNK 0.1634 11 O -3.1759 -2.2201 -7.1138 O.2 1 UNK -0.2922 12 O1 -6.3778 -1.1773 -4.0723 O.3 1 UNK -0.4562 13 C10 -7.0950 -1.8810 -3.1822 C.2 1 UNK 0.3119 14 O2 -6.5436 -2.6647 -2.4464 O.2 1 UNK -0.2505 15 C11 -8.5881 -1.6935 -3.1008 C.3 1 UNK 0.0688 16 C12 -9.4239 -2.8805 -2.6178 C.3 1 UNK -0.0028 17 C13 -10.6455 -2.5797 -1.7882 C.2 1 UNK -0.0699 18 C14 -11.3105 -3.5708 -1.1993 C.2 1 UNK 0.0299 19 C15 -10.8419 -4.9938 -1.3622 C.3 1 UNK -0.0332 20 C16 -12.5016 -3.2774 -0.3903 C.2 1 UNK 0.3343 21 O3 -12.8795 -2.1298 -0.2590 O.2 1 UNK -0.2453 22 O4 -13.1752 -4.2812 0.2061 O.3 1 UNK -0.4647 23 C17 -14.3423 -3.9177 0.9897 C.3 1 UNK 0.0820 24 C18 -9.4532 -2.4732 -4.0931 C.3 1 UNK -0.0144 25 C19 -10.7207 -1.7920 -4.6128 C.3 1 UNK -0.0585 26 C20 -8.7363 -3.3840 -5.0918 C.3 1 UNK -0.0585 27 H 0.2342 0.2229 -8.8199 H 1 UNK 0.0272 28 H1 -1.1409 1.2618 -8.5320 H 1 UNK 0.0272 29 H2 -1.3215 -0.4734 -8.4348 H 1 UNK 0.0272 30 H3 0.6633 0.3093 -6.4781 H 1 UNK 0.0566 31 H4 -1.0349 0.5752 -4.8872 H 1 UNK 0.0572 32 H5 -2.7639 0.5261 -7.3939 H 1 UNK 0.0357 33 H6 -3.0719 1.6408 -6.0840 H 1 UNK 0.0357 34 H7 -3.6682 1.8761 -4.3121 H 1 UNK 0.0276 35 H8 -3.8911 1.0272 -2.8013 H 1 UNK 0.0276 36 H9 -5.2797 1.5040 -3.7485 H 1 UNK 0.0276 37 H10 -4.6578 -1.7151 -3.1104 H 1 UNK 0.0786 38 H11 -5.4744 -2.8271 -5.6409 H 1 UNK 0.0385 39 H12 -4.1263 -3.3369 -4.7199 H 1 UNK 0.0385 40 H13 -8.4999 -0.6652 -2.8186 H 1 UNK 0.0425 41 H14 -9.2172 -3.7858 -2.0862 H 1 UNK 0.0357 42 H15 -10.9664 -1.6052 -1.6767 H 1 UNK 0.0580 43 H16 -9.9679 -5.0131 -1.9791 H 1 UNK 0.0280 44 H17 -11.6152 -5.5737 -1.8211 H 1 UNK 0.0280 45 H18 -10.6099 -5.4050 -0.4020 H 1 UNK 0.0280 46 H19 -14.7816 -4.8002 1.4057 H 1 UNK 0.0661 47 H20 -15.0553 -3.4268 0.3608 H 1 UNK 0.0661 48 H21 -14.0500 -3.2582 1.7800 H 1 UNK 0.0661 49 H22 -11.1404 -1.1823 -3.8401 H 1 UNK 0.0235 50 H23 -11.4314 -2.5365 -4.9053 H 1 UNK 0.0235 51 H24 -10.4768 -1.1808 -5.4565 H 1 UNK 0.0235 52 H25 -7.8688 -3.8070 -4.6298 H 1 UNK 0.0235 53 H26 -8.4421 -2.8131 -5.9476 H 1 UNK 0.0235 54 H27 -9.3967 -4.1689 -5.3965 H 1 UNK 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 FDBD02046 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5536 0.0106 C.3 1 UNK -0.0301 2 C1 1.4861 1.8879 -0.0020 C.3 1 UNK -0.0065 3 C2 2.1332 0.7711 -0.8789 C.3 1 UNK 0.0084 4 C3 1.0518 -0.2841 -1.1132 C.3 1 UNK 0.0553 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0508 6 Cl 0.5722 -0.6403 1.5866 Cl 1 UNK -0.1202 7 Cl1 0.2930 -0.2178 -2.7354 Cl 1 UNK -0.1199 8 C5 2.5698 1.5232 -2.1600 C.3 1 UNK 0.1204 9 C6 1.3376 2.1323 -2.8274 C.2 1 UNK 0.0585 10 C7 0.8459 3.0771 -2.0444 C.2 1 UNK 0.0585 11 C8 1.7485 3.1859 -0.8121 C.3 1 UNK 0.1191 12 C9 3.1315 2.8407 -1.4852 C.3 1 UNK 0.1663 13 Cl2 4.4240 2.4966 -0.2801 Cl 1 UNK -0.0964 14 Cl3 3.6347 4.0691 -2.7022 Cl 1 UNK -0.0964 15 Cl4 1.6701 4.7390 0.1016 Cl 1 UNK -0.1087 16 Cl5 -0.5709 4.0275 -2.3620 Cl 1 UNK -0.0851 17 Cl6 0.7066 1.7156 -4.3933 Cl 1 UNK -0.0851 18 Cl7 3.7178 0.6554 -3.2514 Cl 1 UNK -0.1086 19 H -0.4952 1.9322 0.8909 H 1 UNK 0.0283 20 H1 -0.5662 1.9846 -0.8017 H 1 UNK 0.0283 21 H2 1.8516 1.9776 0.9996 H 1 UNK 0.0326 22 H3 2.9742 0.2592 -0.4598 H 1 UNK 0.0340 23 H4 1.4745 -1.2663 -1.0746 H 1 UNK 0.0483 24 H5 -0.9519 -0.4596 -0.1634 H 1 UNK 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 FDBD02305 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1194 -2.0963 -5.0097 C.3 1 UNK -0.0307 2 C1 3.7119 -3.4447 -4.4124 C.3 1 UNK 0.0868 3 O 2.2882 -3.5654 -4.4359 O.3 1 UNK -0.4922 4 C2 1.7580 -4.7132 -3.9375 C.ar 1 UNK 0.1205 5 C3 2.5906 -5.7005 -3.4310 C.ar 1 UNK -0.0197 6 C4 2.0491 -6.8662 -2.9245 C.ar 1 UNK -0.0545 7 C5 0.6787 -7.0494 -2.9226 C.ar 1 UNK -0.0334 8 C6 -0.1532 -6.0671 -3.4273 C.ar 1 UNK -0.0545 9 C7 0.3829 -4.8971 -3.9293 C.ar 1 UNK -0.0197 10 C8 0.0907 -8.3222 -2.3700 C.3 1 UNK 0.1026 11 C9 -0.8396 -7.9891 -1.2019 C.3 1 UNK 0.0631 12 O1 -1.3058 -9.2004 -0.6039 O.3 1 UNK -0.3743 13 C10 -2.1868 -9.0004 0.5033 C.3 1 UNK 0.0728 14 C11 -2.6139 -10.3369 1.0532 C.ar 1 UNK -0.0185 15 C12 -3.7446 -10.9590 0.5561 C.ar 1 UNK -0.0562 16 C13 -4.1392 -12.1851 1.0583 C.ar 1 UNK -0.0580 17 C14 -3.4042 -12.7923 2.0583 C.ar 1 UNK -0.0193 18 C15 -2.2693 -12.1706 2.5584 C.ar 1 UNK 0.1288 19 C16 -1.8727 -10.9420 2.0491 C.ar 1 UNK -0.0140 20 O2 -1.5446 -12.7657 3.5418 O.3 1 UNK -0.4560 21 C17 -0.5046 -12.0730 4.0762 C.ar 1 UNK 0.1285 22 C18 -0.7139 -11.2307 5.1587 C.ar 1 UNK -0.0180 23 C19 0.3445 -10.5275 5.7003 C.ar 1 UNK -0.0399 24 C20 1.6128 -10.6624 5.1638 C.ar 1 UNK 0.0412 25 C21 1.8236 -11.5016 4.0839 C.ar 1 UNK -0.0399 26 C22 0.7691 -12.2116 3.5436 C.ar 1 UNK -0.0180 27 Cl 2.9412 -9.7771 5.8459 Cl 1 UNK -0.0835 28 C23 -0.7027 -9.0356 -3.4665 C.3 1 UNK 0.3988 29 F 0.1479 -9.3402 -4.5346 F 1 UNK -0.1700 30 F1 -1.2486 -10.2172 -2.9535 F 1 UNK -0.1700 31 F2 -1.7331 -8.2018 -3.9141 F 1 UNK -0.1700 32 H 5.1854 -2.0060 -4.9921 H 1 UNK 0.0262 33 H1 3.6849 -1.3055 -4.4346 H 1 UNK 0.0262 34 H2 3.7729 -2.0344 -6.0201 H 1 UNK 0.0262 35 H3 4.0585 -3.5065 -3.4020 H 1 UNK 0.0694 36 H4 4.1464 -4.2355 -4.9875 H 1 UNK 0.0694 37 H5 3.6136 -5.5643 -3.4326 H 1 UNK 0.0654 38 H6 2.6680 -7.6008 -2.5473 H 1 UNK 0.0622 39 H7 -1.1755 -6.2081 -3.4290 H 1 UNK 0.0622 40 H8 -0.2389 -4.1605 -4.2979 H 1 UNK 0.0654 41 H9 0.8787 -8.9599 -2.0277 H 1 UNK 0.0459 42 H10 -1.6744 -7.4241 -1.5607 H 1 UNK 0.0569 43 H11 -0.3063 -7.4142 -0.4739 H 1 UNK 0.0569 44 H12 -3.0491 -8.4560 0.1792 H 1 UNK 0.0610 45 H13 -1.6809 -8.4461 1.2660 H 1 UNK 0.0610 46 H14 -4.2947 -10.5072 -0.1910 H 1 UNK 0.0621 47 H15 -4.9835 -12.6472 0.6859 H 1 UNK 0.0619 48 H16 -3.6992 -13.7075 2.4329 H 1 UNK 0.0654 49 H17 -1.0247 -10.4810 2.4143 H 1 UNK 0.0658 50 H18 -1.6597 -11.1296 5.5590 H 1 UNK 0.0655 51 H19 0.1892 -9.9011 6.5056 H 1 UNK 0.0633 52 H20 2.7693 -11.5971 3.6819 H 1 UNK 0.0633 53 H21 0.9285 -12.8447 2.7444 H 1 UNK 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 FDBD01841 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0220 1.7716 0.0118 As 1 UNK 0.0000 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK 0.0000 3 O1 1.6441 2.3863 -0.0008 O.3 1 UNK 0.0000 4 O2 -0.8809 2.3599 -1.4269 O.3 1 UNK 0.0000 5 O3 -0.8532 2.3443 1.4729 O.3 1 UNK 0.0000 6 H 2.0981 2.0735 -0.7989 H 1 UNK 0.0000 7 H1 -0.4269 2.0471 -2.2250 H 1 UNK 0.0000 8 H2 -0.3840 2.0230 2.2587 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 5 8 1 @MOLECULE FDBD02290 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2401 1.4331 2.3162 C.3 1 UNK -0.0332 2 C1 -2.4340 0.5725 1.3778 C.2 1 UNK 0.0299 3 C2 -1.4079 -0.1370 1.8414 C.2 1 UNK -0.0699 4 C3 -1.0521 -0.0797 3.3047 C.3 1 UNK -0.0028 5 C4 0.2526 -0.7491 3.7413 C.3 1 UNK 0.0688 6 C5 1.0280 -0.0997 4.8585 C.2 1 UNK 0.3116 7 O 0.5898 0.8846 5.4053 O.2 1 UNK -0.2505 8 O1 2.2054 -0.6148 5.2460 O.3 1 UNK -0.4595 9 C6 2.8970 0.0627 6.3282 C.3 1 UNK 0.1204 10 C7 4.1901 -0.6526 6.6235 C.ar 1 UNK 0.0277 11 C8 4.3759 -1.7141 7.5387 C.ar 1 UNK -0.0140 12 C9 5.6772 -2.0508 7.4860 C.ar 1 UNK 0.1095 13 C10 6.3395 -3.1380 8.2925 C.3 1 UNK 0.0307 14 C11 6.2761 -4.4373 7.5317 C.ar 1 UNK -0.0401 15 C12 5.1959 -5.2838 7.6983 C.ar 1 UNK -0.0582 16 C13 5.1377 -6.4756 7.0004 C.ar 1 UNK -0.0615 17 C14 6.1595 -6.8208 6.1357 C.ar 1 UNK -0.0617 18 C15 7.2392 -5.9740 5.9685 C.ar 1 UNK -0.0615 19 C16 7.2953 -4.7801 6.6631 C.ar 1 UNK -0.0582 20 O2 6.2859 -1.2542 6.5924 O.2 1 UNK -0.4671 21 C17 5.3879 -0.4076 6.0625 C.ar 1 UNK 0.0985 22 C18 -1.0921 -1.3902 4.0933 C.3 1 UNK -0.0144 23 C19 -1.5462 -1.3229 5.5528 C.3 1 UNK -0.0585 24 C20 -1.4898 -2.6587 3.3359 C.3 1 UNK -0.0585 25 C21 -2.7809 0.5166 -0.0490 C.2 1 UNK 0.3343 26 O3 -2.1307 -0.1775 -0.8058 O.2 1 UNK -0.2453 27 O4 -3.8202 1.2352 -0.5186 O.3 1 UNK -0.4647 28 C22 -4.1052 1.1316 -1.9386 C.3 1 UNK 0.0820 29 H -2.8443 1.3484 3.3067 H 1 UNK 0.0280 30 H1 -4.2597 1.1087 2.3106 H 1 UNK 0.0280 31 H2 -3.1887 2.4533 1.9976 H 1 UNK 0.0280 32 H3 -0.8559 -0.7264 1.1988 H 1 UNK 0.0580 33 H4 -1.4828 0.8919 3.4288 H 1 UNK 0.0357 34 H5 1.1398 -1.0770 3.2411 H 1 UNK 0.0425 35 H6 2.2802 0.0601 7.2026 H 1 UNK 0.0750 36 H7 3.1052 1.0724 6.0416 H 1 UNK 0.0750 37 H8 3.6521 -2.1475 8.1331 H 1 UNK 0.0656 38 H9 5.8321 -3.2474 9.2281 H 1 UNK 0.0392 39 H10 7.3622 -2.8780 8.4697 H 1 UNK 0.0392 40 H11 4.4330 -5.0260 8.3437 H 1 UNK 0.0620 41 H12 4.3314 -7.1076 7.1249 H 1 UNK 0.0618 42 H13 6.1162 -7.7107 5.6150 H 1 UNK 0.0618 43 H14 8.0034 -6.2331 5.3251 H 1 UNK 0.0618 44 H15 8.0981 -4.1448 6.5332 H 1 UNK 0.0620 45 H16 5.5836 0.3093 5.3464 H 1 UNK 0.1033 46 H17 -1.2181 -0.4013 5.9863 H 1 UNK 0.0235 47 H18 -1.1242 -2.1426 6.0958 H 1 UNK 0.0235 48 H19 -2.6139 -1.3777 5.5970 H 1 UNK 0.0235 49 H20 -1.1252 -2.6035 2.3315 H 1 UNK 0.0235 50 H21 -2.5560 -2.7474 3.3239 H 1 UNK 0.0235 51 H22 -1.0663 -3.5123 3.8227 H 1 UNK 0.0235 52 H23 -4.9473 1.7464 -2.1792 H 1 UNK 0.0661 53 H24 -4.3247 0.1138 -2.1850 H 1 UNK 0.0661 54 H25 -3.2536 1.4583 -2.4981 H 1 UNK 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 16 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 21 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE FDBD02293 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5538 -1.9264 4.8616 C.3 1 UNK -0.0440 2 C1 3.4622 -0.7393 5.0528 C.2 1 UNK -0.0793 3 C2 3.0146 0.4710 4.8274 C.2 1 UNK -0.0809 4 C3 1.5913 0.6763 4.3767 C.3 1 UNK -0.0033 5 C4 1.0670 2.1127 4.3245 C.3 1 UNK 0.0688 6 C5 2.0134 3.2140 4.7277 C.2 1 UNK 0.3116 7 O 3.0973 3.3020 4.2010 O.2 1 UNK -0.2505 8 O1 1.6523 4.0970 5.6719 O.3 1 UNK -0.4595 9 C6 2.6141 5.1310 6.0098 C.3 1 UNK 0.1204 10 C7 2.0384 6.0223 7.0799 C.ar 1 UNK 0.0277 11 C8 1.2685 7.1909 6.8789 C.ar 1 UNK -0.0140 12 C9 0.9633 7.6711 8.0978 C.ar 1 UNK 0.1095 13 C10 0.1515 8.9090 8.3795 C.3 1 UNK 0.0307 14 C11 -1.3061 8.5409 8.4837 C.ar 1 UNK -0.0401 15 C12 -2.1035 8.5489 7.3546 C.ar 1 UNK -0.0582 16 C13 -3.4405 8.2112 7.4502 C.ar 1 UNK -0.0615 17 C14 -3.9801 7.8652 8.6749 C.ar 1 UNK -0.0617 18 C15 -3.1826 7.8563 9.8039 C.ar 1 UNK -0.0615 19 C16 -1.8445 8.1899 9.7076 C.ar 1 UNK -0.0582 20 O2 1.5045 6.8597 9.0212 O.2 1 UNK -0.4671 21 C17 2.1534 5.8553 8.4097 C.ar 1 UNK 0.0985 22 C18 1.3695 1.3611 3.0267 C.3 1 UNK -0.0144 23 C19 2.6098 1.7851 2.2374 C.3 1 UNK -0.0585 24 C20 0.1790 0.8960 2.1857 C.3 1 UNK -0.0585 25 C21 4.8856 -0.9446 5.5035 C.3 1 UNK -0.0440 26 H 1.5897 -1.5899 4.5419 H 1 UNK 0.0274 27 H1 2.4583 -2.4551 5.7869 H 1 UNK 0.0274 28 H2 2.9684 -2.5770 4.1202 H 1 UNK 0.0274 29 H3 3.6367 1.2839 4.9585 H 1 UNK 0.0575 30 H4 1.2582 -0.2354 4.8270 H 1 UNK 0.0356 31 H5 0.2150 2.6227 4.7231 H 1 UNK 0.0425 32 H6 2.8318 5.7138 5.1393 H 1 UNK 0.0750 33 H7 3.5139 4.6773 6.3695 H 1 UNK 0.0750 34 H8 0.9934 7.5975 5.9712 H 1 UNK 0.0656 35 H9 0.2858 9.6122 7.5843 H 1 UNK 0.0392 36 H10 0.4757 9.3461 9.3007 H 1 UNK 0.0392 37 H11 -1.7006 8.8070 6.4402 H 1 UNK 0.0620 38 H12 -4.0358 8.2174 6.6072 H 1 UNK 0.0618 39 H13 -4.9784 7.6135 8.7463 H 1 UNK 0.0618 40 H14 -3.5861 7.6006 10.7187 H 1 UNK 0.0618 41 H15 -1.2476 8.1769 10.5493 H 1 UNK 0.0620 42 H16 2.6551 5.0859 8.8802 H 1 UNK 0.1033 43 H17 3.3779 2.0902 2.9169 H 1 UNK 0.0235 44 H18 2.3600 2.6010 1.5918 H 1 UNK 0.0235 45 H19 2.9588 0.9606 1.6515 H 1 UNK 0.0235 46 H20 -0.6296 0.6244 2.8317 H 1 UNK 0.0235 47 H21 0.4664 0.0490 1.5985 H 1 UNK 0.0235 48 H22 -0.1324 1.6894 1.5388 H 1 UNK 0.0235 49 H23 5.0704 -1.9901 5.6364 H 1 UNK 0.0274 50 H24 5.0434 -0.4339 6.4304 H 1 UNK 0.0274 51 H25 5.5536 -0.5556 4.7637 H 1 UNK 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 FDBD02309 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2386 -1.0146 -1.8268 C.3 1 UNK -0.0477 2 C1 -0.3215 0.0161 -0.6992 C.3 1 UNK 0.0480 3 C2 0.4481 -0.4839 0.4961 C.2 1 UNK 0.0997 4 N -0.1525 -0.6467 1.6301 N.2 1 UNK -0.0876 5 O -1.5043 -0.2523 1.7784 O.2 1 UNK -0.3887 6 C3 -2.0395 -0.4901 3.0818 C.3 1 UNK 0.1430 7 C4 -3.4755 -0.0352 3.1259 C.ar 1 UNK -0.0044 8 C5 -3.7775 1.2655 3.4857 C.ar 1 UNK -0.0550 9 C6 -5.0938 1.6862 3.5267 C.ar 1 UNK -0.0579 10 C7 -6.1113 0.8074 3.2085 C.ar 1 UNK -0.0193 11 C8 -5.8111 -0.4980 2.8472 C.ar 1 UNK 0.1288 12 C9 -4.4886 -0.9161 2.8014 C.ar 1 UNK -0.0129 13 O1 -6.8101 -1.3643 2.5339 O.3 1 UNK -0.4560 14 C10 -6.4813 -2.6641 2.3127 C.ar 1 UNK 0.1284 15 C11 -6.0668 -3.4652 3.3671 C.ar 1 UNK -0.0193 16 C12 -5.7331 -4.7862 3.1395 C.ar 1 UNK -0.0583 17 C13 -5.8114 -5.3102 1.8623 C.ar 1 UNK -0.0615 18 C14 -6.2237 -4.5139 0.8098 C.ar 1 UNK -0.0583 19 C15 -6.5649 -3.1940 1.0331 C.ar 1 UNK -0.0193 20 C16 1.8873 -0.7879 0.3728 C.ar 1 UNK 0.0006 21 C17 2.5743 -0.4641 -0.7989 C.ar 1 UNK -0.0514 22 C18 3.9190 -0.7503 -0.9079 C.ar 1 UNK -0.0428 23 C19 4.5879 -1.3579 0.1415 C.ar 1 UNK 0.0410 24 C20 3.9120 -1.6819 1.3060 C.ar 1 UNK -0.0428 25 C21 2.5686 -1.3952 1.4295 C.ar 1 UNK -0.0514 26 Cl 6.2805 -1.7154 -0.0035 Cl 1 UNK -0.0835 27 S 0.3897 1.5870 -1.2623 S.3 1 UNK -0.1547 28 C22 0.0660 2.7039 0.1299 C.3 1 UNK -0.0175 29 H -0.6581 -1.9412 -1.4946 H 1 UNK 0.0244 30 H1 0.7854 -1.1639 -2.0990 H 1 UNK 0.0244 31 H2 -0.7851 -0.6596 -2.6754 H 1 UNK 0.0244 32 H3 -1.3455 0.1654 -0.4271 H 1 UNK 0.0475 33 H4 -1.4704 0.0546 3.8059 H 1 UNK 0.0775 34 H5 -1.9897 -1.5359 3.3024 H 1 UNK 0.0775 35 H6 -3.0189 1.9233 3.7240 H 1 UNK 0.0621 36 H7 -5.3165 2.6574 3.7952 H 1 UNK 0.0619 37 H8 -7.0938 1.1217 3.2396 H 1 UNK 0.0654 38 H9 -4.2623 -1.8843 2.5251 H 1 UNK 0.0658 39 H10 -6.0079 -3.0745 4.3205 H 1 UNK 0.0654 40 H11 -5.4251 -5.3825 3.9234 H 1 UNK 0.0619 41 H12 -5.5617 -6.2973 1.6943 H 1 UNK 0.0618 42 H13 -6.2766 -4.9059 -0.1434 H 1 UNK 0.0619 43 H14 -6.8817 -2.6027 0.2489 H 1 UNK 0.0654 44 H15 2.0769 -0.0116 -1.5817 H 1 UNK 0.0624 45 H16 4.4278 -0.5112 -1.7733 H 1 UNK 0.0632 46 H17 4.4146 -2.1388 2.0830 H 1 UNK 0.0632 47 H18 2.0680 -1.6290 2.3011 H 1 UNK 0.0624 48 H19 0.4498 3.6767 -0.0965 H 1 UNK 0.0341 49 H20 0.5459 2.3268 1.0087 H 1 UNK 0.0341 50 H21 -0.9887 2.7671 0.2987 H 1 UNK 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 FDBD02208 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2111 0.9386 0.4086 C.3 1 UNK 0.0474 2 O -0.0325 -0.4585 0.2335 O.3 1 UNK -0.2939 3 P -1.5118 -1.0930 0.1976 P.3 1 UNK 0.4572 4 O1 -2.3246 -0.5114 1.2892 O.2 1 UNK -0.2323 5 N -2.2152 -0.7584 -1.2456 N.2 1 UNK -0.1643 6 C1 -1.8906 -1.4480 -2.3052 C.2 1 UNK 0.1367 7 S -0.6236 -2.6532 -2.3620 S.3 1 UNK -0.0982 8 C2 -0.6952 -3.2081 -4.0683 C.3 1 UNK 0.0096 9 C3 -1.7639 -2.4969 -4.8585 C.3 1 UNK 0.0096 10 S1 -2.6663 -1.3026 -3.8667 S.3 1 UNK -0.0982 11 O2 -1.4163 -2.6884 0.3911 O.3 1 UNK -0.2939 12 C4 -2.5604 -3.5154 0.6127 C.3 1 UNK 0.0474 13 H 1.2654 1.1208 0.3988 H 1 UNK 0.0529 14 H1 -0.1973 1.2573 1.3449 H 1 UNK 0.0529 15 H2 -0.2525 1.4839 -0.3868 H 1 UNK 0.0529 16 H3 -0.9004 -4.2582 -4.0800 H 1 UNK 0.0388 17 H4 0.2481 -2.9883 -4.5231 H 1 UNK 0.0388 18 H5 -2.4540 -3.2230 -5.2345 H 1 UNK 0.0388 19 H6 -1.2834 -1.9652 -5.6530 H 1 UNK 0.0388 20 H7 -2.2501 -4.5347 0.7110 H 1 UNK 0.0529 21 H8 -3.2315 -3.4252 -0.2158 H 1 UNK 0.0529 22 H9 -3.0563 -3.2056 1.5088 H 1 UNK 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 FDBD02308 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.1624 -3.2458 -3.8573 C.3 1 UNK 0.0000 2 C1 -4.5069 -4.5750 -3.4772 C.3 1 UNK 0.0000 3 O -3.8645 -4.4434 -2.2075 O.3 1 UNK 0.0000 4 C2 -3.2293 -5.5417 -1.7206 C.ar 1 UNK 0.0000 5 C3 -3.2197 -6.7203 -2.4524 C.ar 1 UNK 0.0000 6 C4 -2.5730 -7.8353 -1.9555 C.ar 1 UNK 0.0000 7 C5 -1.9361 -7.7775 -0.7296 C.ar 1 UNK 0.0000 8 C6 -1.9446 -6.6042 0.0019 C.ar 1 UNK 0.0000 9 C7 -2.5846 -5.4846 -0.4935 C.ar 1 UNK 0.0000 10 Si -1.0631 -9.2872 -0.0603 Si 1 UNK 0.0000 11 C8 -2.2557 -10.2944 0.9565 C.3 1 UNK 0.0000 12 C9 -0.4306 -10.3181 -1.4774 C.3 1 UNK 0.0000 13 C10 0.3677 -8.7549 1.0074 C.3 1 UNK 0.0000 14 C11 1.0828 -9.9914 1.5556 C.3 1 UNK 0.0000 15 C12 2.2579 -9.5542 2.4325 C.3 1 UNK 0.0000 16 C13 2.9621 -10.7722 2.9725 C.ar 1 UNK 0.0000 17 C14 2.5623 -11.3242 4.1755 C.ar 1 UNK 0.0000 18 C15 3.2055 -12.4419 4.6741 C.ar 1 UNK 0.0000 19 C16 4.2517 -13.0104 3.9700 C.ar 1 UNK 0.0000 20 C17 4.6546 -12.4568 2.7610 C.ar 1 UNK 0.0000 21 C18 4.0027 -11.3390 2.2619 C.ar 1 UNK 0.0000 22 O1 5.6826 -13.0125 2.0665 O.3 1 UNK 0.0000 23 C19 6.1100 -12.3785 0.9433 C.ar 1 UNK 0.0000 24 C20 7.0947 -11.4045 1.0270 C.ar 1 UNK 0.0000 25 C21 7.5274 -10.7614 -0.1165 C.ar 1 UNK 0.0000 26 C22 6.9801 -11.0876 -1.3436 C.ar 1 UNK 0.0000 27 C23 5.9983 -12.0575 -1.4298 C.ar 1 UNK 0.0000 28 C24 5.5665 -12.7079 -0.2902 C.ar 1 UNK 0.0000 29 F 4.8810 -14.1020 4.4573 F 1 UNK 0.0000 30 H -5.6434 -3.3443 -4.8080 H 1 UNK 0.0000 31 H1 -4.4146 -2.4825 -3.9133 H 1 UNK 0.0000 32 H2 -5.8876 -2.9810 -3.1164 H 1 UNK 0.0000 33 H3 -3.7817 -4.8398 -4.2181 H 1 UNK 0.0000 34 H4 -5.2547 -5.3383 -3.4212 H 1 UNK 0.0000 35 H5 -3.6953 -6.7640 -3.3672 H 1 UNK 0.0000 36 H6 -2.5652 -8.7121 -2.4997 H 1 UNK 0.0000 37 H7 -1.4725 -6.5648 0.9187 H 1 UNK 0.0000 38 H8 -2.5831 -4.6065 0.0488 H 1 UNK 0.0000 39 H9 -3.0775 -10.6001 0.3432 H 1 UNK 0.0000 40 H10 -2.6189 -9.7024 1.7704 H 1 UNK 0.0000 41 H11 -1.7556 -11.1592 1.3399 H 1 UNK 0.0000 42 H12 -1.2524 -10.6238 -2.0907 H 1 UNK 0.0000 43 H13 0.0694 -11.1829 -1.0940 H 1 UNK 0.0000 44 H14 0.2544 -9.7396 -2.0614 H 1 UNK 0.0000 45 H15 0.0045 -8.1628 1.8213 H 1 UNK 0.0000 46 H16 1.0527 -8.1764 0.4233 H 1 UNK 0.0000 47 H17 1.4461 -10.5835 0.7417 H 1 UNK 0.0000 48 H18 0.3978 -10.5699 2.1396 H 1 UNK 0.0000 49 H19 1.8947 -8.9621 3.2464 H 1 UNK 0.0000 50 H20 2.9429 -8.9758 1.8485 H 1 UNK 0.0000 51 H21 1.7822 -10.9011 4.7023 H 1 UNK 0.0000 52 H22 2.9049 -12.8523 5.5720 H 1 UNK 0.0000 53 H23 4.2947 -10.9308 1.3602 H 1 UNK 0.0000 54 H24 7.5035 -11.1607 1.9427 H 1 UNK 0.0000 55 H25 8.2597 -10.0369 -0.0548 H 1 UNK 0.0000 56 H26 7.3049 -10.6063 -2.1968 H 1 UNK 0.0000 57 H27 5.5878 -12.2956 -2.3462 H 1 UNK 0.0000 58 H28 4.8403 -13.4382 -0.3562 H 1 UNK 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 FDBD01900 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1504 2.2108 0.0885 C.3 1 UNK -0.0562 2 C1 0.8542 0.7113 0.1580 C.3 1 UNK -0.0088 3 S 1.4110 -0.0865 -1.3731 S.3 1 UNK -0.1562 4 C2 0.9815 -1.8285 -1.1050 C.3 1 UNK 0.0223 5 C3 1.3877 -2.6372 -2.3099 C.ar 1 UNK 0.0048 6 C4 0.5013 -2.8139 -3.3549 C.ar 1 UNK -0.0543 7 C5 0.8732 -3.5561 -4.4603 C.ar 1 UNK -0.0613 8 C6 2.1328 -4.1234 -4.5232 C.ar 1 UNK -0.0583 9 C7 3.0225 -3.9497 -3.4811 C.ar 1 UNK -0.0189 10 C8 2.6538 -3.2001 -2.3733 C.ar 1 UNK 0.1372 11 O 3.5277 -3.0276 -1.3465 O.3 1 UNK -0.4113 12 C9 3.4308 -3.8832 -0.3109 C.2 1 UNK 0.4054 13 O1 2.6539 -4.8160 -0.3641 O.2 1 UNK -0.2260 14 N 4.1955 -3.7048 0.7845 N.am 1 UNK -0.2839 15 C10 4.0901 -4.6354 1.9109 C.3 1 UNK 0.0032 16 H 2.2228 2.3641 -0.0319 H 1 UNK 0.0238 17 H1 0.6235 2.6463 -0.7605 H 1 UNK 0.0238 18 H2 0.8159 2.6902 1.0085 H 1 UNK 0.0238 19 H3 1.3811 0.2758 1.0070 H 1 UNK 0.0374 20 H4 -0.2182 0.5580 0.2784 H 1 UNK 0.0374 21 H5 1.5052 -2.2004 -0.2243 H 1 UNK 0.0426 22 H6 -0.0941 -1.9182 -0.9529 H 1 UNK 0.0426 23 H7 -0.4831 -2.3721 -3.3080 H 1 UNK 0.0622 24 H8 0.1788 -3.6934 -5.2760 H 1 UNK 0.0618 25 H9 2.4209 -4.7031 -5.3877 H 1 UNK 0.0619 26 H10 4.0059 -4.3936 -3.5304 H 1 UNK 0.0654 27 H11 4.8157 -2.9601 0.8269 H 1 UNK 0.1517 28 H12 3.0708 -4.6248 2.2968 H 1 UNK 0.0427 29 H13 4.3412 -5.6417 1.5756 H 1 UNK 0.0427 30 H14 4.7800 -4.3323 2.6985 H 1 UNK 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 FDBD02161 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9110 2.3445 -0.1154 C.3 1 UNK 0.0811 2 O 0.8317 0.9310 -0.3101 O.2 1 UNK -0.4709 3 C1 1.2599 0.1443 0.7081 C.2 1 UNK 0.3278 4 N 1.7322 0.5315 1.8498 N.2 1 UNK 0.0463 5 N1 2.1166 -0.4256 2.7615 N.am 1 UNK -0.0002 6 C2 2.6592 -0.0633 4.0732 C.3 1 UNK 0.2281 7 S 1.3097 0.0259 5.2822 S.3 1 UNK -0.0016 8 P 0.3918 1.8840 4.8360 P.3 1 UNK 0.2343 9 S1 -0.9472 2.2311 6.0848 S.2 1 UNK 0.0033 10 O1 1.4952 3.0551 4.8928 O.3 1 UNK -0.3266 11 C3 2.4622 3.1632 5.9394 C.3 1 UNK 0.0441 12 O2 -0.2520 1.8243 3.3615 O.3 1 UNK -0.3266 13 C4 -1.4597 1.1194 3.0676 C.3 1 UNK 0.0441 14 C5 1.9690 -1.7112 2.3889 C.2 1 UNK 0.4793 15 O3 2.2422 -2.7094 3.0322 O.2 1 UNK -0.2045 16 S2 1.2819 -1.6279 0.7555 S.3 1 UNK 0.0905 17 H 0.5448 2.8457 -0.9869 H 1 UNK 0.0661 18 H1 1.9295 2.6244 0.0555 H 1 UNK 0.0661 19 H2 0.3181 2.6218 0.7311 H 1 UNK 0.0661 20 H3 3.1434 0.8887 4.0083 H 1 UNK 0.1181 21 H4 3.3673 -0.8033 4.3830 H 1 UNK 0.1181 22 H5 3.0846 4.0155 5.7633 H 1 UNK 0.0528 23 H6 3.0652 2.2795 5.9606 H 1 UNK 0.0528 24 H7 1.9609 3.2755 6.8780 H 1 UNK 0.0528 25 H8 -1.6884 1.2220 2.0274 H 1 UNK 0.0528 26 H9 -2.2602 1.5248 3.6505 H 1 UNK 0.0528 27 H10 -1.3348 0.0835 3.3048 H 1 UNK 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 FDBD02295 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5837 -1.8735 6.5922 C.3 1 UNK -0.0440 2 C1 -0.9117 -1.7358 6.7183 C.2 1 UNK -0.0793 3 C2 -1.5565 -0.8795 5.9652 C.2 1 UNK -0.0809 4 C3 -0.8028 -0.0320 4.9729 C.3 1 UNK -0.0033 5 C4 -1.6247 0.7966 3.9835 C.3 1 UNK 0.0688 6 C5 -3.1259 0.7022 4.0755 C.2 1 UNK 0.3116 7 O -3.7683 1.6503 4.4607 O.2 1 UNK -0.2505 8 O1 -3.7494 -0.4350 3.7296 O.3 1 UNK -0.4595 9 C6 -5.1968 -0.4542 3.8434 C.3 1 UNK 0.1204 10 C7 -5.7166 -1.8023 3.4151 C.ar 1 UNK 0.0277 11 C8 -6.0908 -2.1840 2.1062 C.ar 1 UNK -0.0140 12 C9 -6.4933 -3.4657 2.1742 C.ar 1 UNK 0.1095 13 C10 -6.9839 -4.2979 1.0175 C.3 1 UNK 0.0307 14 C11 -5.8176 -5.0063 0.3780 C.ar 1 UNK -0.0401 15 C12 -5.1186 -4.3991 -0.6485 C.ar 1 UNK -0.0582 16 C13 -4.0488 -5.0489 -1.2351 C.ar 1 UNK -0.0615 17 C14 -3.6777 -6.3057 -0.7950 C.ar 1 UNK -0.0617 18 C15 -4.3761 -6.9125 0.2321 C.ar 1 UNK -0.0615 19 C16 -5.4433 -6.2609 0.8216 C.ar 1 UNK -0.0582 20 O2 -6.3833 -3.8782 3.4475 O.2 1 UNK -0.4671 21 C17 -5.9080 -2.8751 4.2037 C.ar 1 UNK 0.0985 22 C18 -0.8873 1.4872 5.1334 C.3 1 UNK -0.0144 23 C19 -1.7308 2.0299 6.2888 C.3 1 UNK -0.0585 24 C20 0.3579 2.3049 4.7842 C.3 1 UNK -0.0585 25 C21 -1.6654 -2.5833 7.7106 C.3 1 UNK -0.0440 26 H 0.9423 -1.1978 5.8441 H 1 UNK 0.0274 27 H1 0.8271 -2.8772 6.3124 H 1 UNK 0.0274 28 H2 1.0435 -1.6433 7.5306 H 1 UNK 0.0274 29 H3 -2.5806 -0.7853 6.0515 H 1 UNK 0.0575 30 H4 -0.0060 -0.7410 4.8878 H 1 UNK 0.0356 31 H5 -1.6413 0.9082 2.9195 H 1 UNK 0.0425 32 H6 -5.6140 0.3049 3.2153 H 1 UNK 0.0750 33 H7 -5.4771 -0.2703 4.8595 H 1 UNK 0.0750 34 H8 -6.0609 -1.5928 1.2609 H 1 UNK 0.0656 35 H9 -7.4549 -3.6634 0.2961 H 1 UNK 0.0392 36 H10 -7.6893 -5.0203 1.3717 H 1 UNK 0.0392 37 H11 -5.3954 -3.4607 -0.9769 H 1 UNK 0.0620 38 H12 -3.5271 -4.5957 -2.0016 H 1 UNK 0.0618 39 H13 -2.8793 -6.7910 -1.2332 H 1 UNK 0.0618 40 H14 -4.1008 -7.8519 0.5588 H 1 UNK 0.0618 41 H15 -5.9606 -6.7111 1.5928 H 1 UNK 0.0620 42 H16 -5.7213 -2.9198 5.2177 H 1 UNK 0.1033 43 H17 -2.5715 1.3877 6.4490 H 1 UNK 0.0235 44 H18 -2.0746 3.0141 6.0478 H 1 UNK 0.0235 45 H19 -1.1362 2.0675 7.1776 H 1 UNK 0.0235 46 H20 0.8720 1.8410 3.9685 H 1 UNK 0.0235 47 H21 1.0055 2.3494 5.6348 H 1 UNK 0.0235 48 H22 0.0670 3.2961 4.5051 H 1 UNK 0.0235 49 H23 -0.9792 -3.2178 8.2316 H 1 UNK 0.0274 50 H24 -2.3841 -3.1839 7.1934 H 1 UNK 0.0274 51 H25 -2.1680 -1.9500 8.4114 H 1 UNK 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 FDBD02179 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0386 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0336 3 C2 0.0057 -0.6883 -1.1977 C.ar 1 UNK -0.0155 4 C3 0.0240 -2.0751 -1.2056 C.ar 1 UNK 0.1299 5 C4 0.0387 -2.7765 -0.0087 C.ar 1 UNK -0.0184 6 C5 0.0351 -2.0946 1.1918 C.ar 1 UNK -0.0446 7 C6 0.0230 -0.7052 1.2009 C.ar 1 UNK 0.0107 8 S 0.0184 0.1664 2.7322 S.3 1 UNK -0.1283 9 C7 0.0324 -1.1677 3.9612 C.3 1 UNK -0.0134 10 O 0.0272 -2.7479 -2.3876 O.3 1 UNK -0.4261 11 P 1.4993 -3.0524 -2.9639 P.3 1 UNK 0.3609 12 S1 2.5527 -1.5221 -2.8169 S.2 1 UNK 0.0363 13 O1 2.1694 -4.2483 -2.1196 O.3 1 UNK -0.3050 14 C8 3.5658 -4.5478 -2.1680 C.3 1 UNK 0.0464 15 O2 1.3914 -3.4829 -4.5115 O.3 1 UNK -0.3050 16 C9 2.5177 -3.5168 -5.3903 C.3 1 UNK 0.0464 17 H -0.0184 1.8539 1.0210 H 1 UNK 0.0278 18 H1 -0.8993 1.8503 -0.4880 H 1 UNK 0.0278 19 H2 0.8479 1.8741 -0.4963 H 1 UNK 0.0278 20 H3 -0.0052 -0.1675 -2.0886 H 1 UNK 0.0657 21 H4 0.0523 -3.8084 -0.0157 H 1 UNK 0.0654 22 H5 0.0414 -2.6166 2.0820 H 1 UNK 0.0630 23 H6 0.0307 -0.7465 4.9448 H 1 UNK 0.0344 24 H7 0.9110 -1.7642 3.8302 H 1 UNK 0.0344 25 H8 -0.8362 -1.7794 3.8336 H 1 UNK 0.0344 26 H9 3.7748 -5.3787 -1.5271 H 1 UNK 0.0529 27 H10 4.1248 -3.6959 -1.8413 H 1 UNK 0.0529 28 H11 3.8434 -4.7930 -3.1719 H 1 UNK 0.0529 29 H12 2.2018 -3.8314 -6.3630 H 1 UNK 0.0529 30 H13 3.2449 -4.2044 -5.0118 H 1 UNK 0.0529 31 H14 2.9498 -2.5400 -5.4542 H 1 UNK 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 FDBD02214 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9808 -0.4026 2.4975 C.3 1 UNK -0.0495 2 C1 -1.9670 -0.9278 1.4523 C.3 1 UNK 0.0106 3 C2 -3.3403 -0.2940 1.6830 C.3 1 UNK -0.0495 4 N -1.4870 -0.5804 0.1081 N.3 1 UNK -0.2364 5 P -1.3861 -1.9476 -0.8682 P.3 1 UNK 0.2943 6 S -0.9503 -1.4383 -2.6071 S.2 1 UNK 0.0222 7 O -0.2482 -2.9326 -0.2964 O.3 1 UNK -0.3143 8 C3 1.0451 -2.4770 0.1061 C.3 1 UNK 0.0455 9 O1 -2.8039 -2.7104 -0.8718 O.3 1 UNK -0.4336 10 C4 -2.8581 -3.7700 -1.7168 C.ar 1 UNK 0.1427 11 C5 -2.2250 -4.9588 -1.3852 C.ar 1 UNK -0.0187 12 C6 -2.2811 -6.0365 -2.2462 C.ar 1 UNK -0.0583 13 C7 -2.9685 -5.9408 -3.4455 C.ar 1 UNK -0.0608 14 C8 -3.6036 -4.7682 -3.7912 C.ar 1 UNK -0.0442 15 C9 -3.5592 -3.6707 -2.9268 C.ar 1 UNK 0.1009 16 C10 -4.2369 -2.4131 -3.2900 C.2 1 UNK 0.3430 17 O2 -4.1960 -1.4612 -2.5358 O.2 1 UNK -0.2448 18 O3 -4.9018 -2.3190 -4.4582 O.3 1 UNK -0.4583 19 C11 -5.5453 -1.0506 -4.7502 C.3 1 UNK 0.0978 20 C12 -5.5793 -0.8325 -6.2642 C.3 1 UNK -0.0280 21 C13 -6.9748 -1.0665 -4.2050 C.3 1 UNK -0.0280 22 H -1.3304 -0.6556 3.4766 H 1 UNK 0.0245 23 H1 -0.9019 0.6610 2.4107 H 1 UNK 0.0245 24 H2 -0.0204 -0.8458 2.3361 H 1 UNK 0.0245 25 H3 -2.0459 -1.9914 1.5391 H 1 UNK 0.0459 26 H4 -3.2614 0.7696 1.5962 H 1 UNK 0.0245 27 H5 -3.6899 -0.5470 2.6621 H 1 UNK 0.0245 28 H6 -4.0300 -0.6613 0.9520 H 1 UNK 0.0245 29 H7 -0.5628 -0.1553 0.1834 H 1 UNK 0.1324 30 H8 1.6252 -3.3081 0.4493 H 1 UNK 0.0529 31 H9 0.9418 -1.7635 0.8967 H 1 UNK 0.0529 32 H10 1.5367 -2.0184 -0.7263 H 1 UNK 0.0529 33 H11 -1.7113 -5.0378 -0.4936 H 1 UNK 0.0654 34 H12 -1.8082 -6.9187 -1.9951 H 1 UNK 0.0619 35 H13 -3.0049 -6.7517 -4.0827 H 1 UNK 0.0618 36 H14 -4.1114 -4.7002 -4.6871 H 1 UNK 0.0627 37 H15 -4.9960 -0.2572 -4.2878 H 1 UNK 0.0728 38 H16 -6.1286 -1.6258 -6.7266 H 1 UNK 0.0265 39 H17 -4.5796 -0.8214 -6.6455 H 1 UNK 0.0265 40 H18 -6.0535 0.1022 -6.4793 H 1 UNK 0.0265 41 H19 -7.5241 -1.8599 -4.6674 H 1 UNK 0.0265 42 H20 -7.4490 -0.1318 -4.4202 H 1 UNK 0.0265 43 H21 -6.9510 -1.2190 -3.1462 H 1 UNK 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 FDBD02316 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9741 0.4126 -2.7922 C.3 1 UNK -0.0397 2 C1 -0.7116 -0.9230 -2.1454 C.ar 1 UNK -0.0499 3 C2 -0.5731 -2.0534 -2.9306 C.ar 1 UNK -0.0553 4 C3 -0.3322 -3.2791 -2.3439 C.ar 1 UNK -0.0421 5 C4 -0.1811 -4.5096 -3.2007 C.3 1 UNK -0.0391 6 C5 -0.2284 -3.3766 -0.9574 C.ar 1 UNK -0.0068 7 C6 -0.3688 -2.2342 -0.1712 C.ar 1 UNK -0.0421 8 C7 -0.2574 -2.3315 1.3285 C.3 1 UNK -0.0391 9 C8 -0.6043 -1.0130 -0.7692 C.ar 1 UNK -0.0553 10 C9 0.0300 -4.6910 -0.3209 C.2 1 UNK 0.0463 11 C10 1.2549 -5.1919 -0.0168 C.2 1 UNK 0.1616 12 C11 1.0167 -6.5406 0.6094 C.3 1 UNK 0.1659 13 C12 1.7122 -7.6439 -0.2048 C.3 1 UNK -0.0057 14 C13 3.0463 -7.8830 0.5475 C.3 1 UNK -0.0489 15 C14 2.6337 -7.7361 2.0337 C.3 1 UNK -0.0489 16 C15 1.5971 -6.5917 2.0280 C.3 1 UNK -0.0057 17 O -0.4175 -6.7443 0.6285 O.2 1 UNK -0.4976 18 C16 -0.9955 -5.6543 0.0862 C.2 1 UNK 0.0295 19 O1 -2.1932 -5.4968 -0.0519 O.co2 1 UNK -0.8003 20 O2 2.4475 -4.5997 -0.2330 O.3 1 UNK -0.4255 21 C17 3.1220 -4.9703 -1.3350 C.2 1 UNK 0.3127 22 O3 2.6153 -5.7294 -2.1267 O.2 1 UNK -0.2504 23 C18 4.5103 -4.4391 -1.5831 C.3 1 UNK 0.0502 24 C19 5.0487 -5.0121 -2.8955 C.3 1 UNK -0.0277 25 C20 4.1308 -4.5980 -4.0474 C.3 1 UNK -0.0596 26 C21 6.4581 -4.4727 -3.1474 C.3 1 UNK -0.0596 27 C22 5.0956 -6.5387 -2.8043 C.3 1 UNK -0.0596 28 H -1.0518 1.1659 -2.0362 H 1 UNK 0.0278 29 H1 -1.8886 0.3672 -3.3458 H 1 UNK 0.0278 30 H2 -0.1683 0.6530 -3.4538 H 1 UNK 0.0278 31 H3 -0.6501 -1.9800 -3.9571 H 1 UNK 0.0623 32 H4 -0.2907 -4.2425 -4.2310 H 1 UNK 0.0278 33 H5 -0.9327 -5.2234 -2.9354 H 1 UNK 0.0278 34 H6 0.7874 -4.9366 -3.0440 H 1 UNK 0.0278 35 H7 -0.0753 -3.3483 1.6074 H 1 UNK 0.0278 36 H8 -1.1697 -1.9967 1.7764 H 1 UNK 0.0278 37 H9 0.5518 -1.7185 1.6666 H 1 UNK 0.0278 38 H10 -0.7005 -0.1653 -0.1886 H 1 UNK 0.0623 39 H11 1.8944 -7.3185 -1.2077 H 1 UNK 0.0308 40 H12 1.1201 -8.5316 -0.2842 H 1 UNK 0.0308 41 H13 3.7781 -7.1509 0.2765 H 1 UNK 0.0267 42 H14 3.4950 -8.8283 0.3240 H 1 UNK 0.0267 43 H15 3.4784 -7.4799 2.6385 H 1 UNK 0.0267 44 H16 2.2398 -8.6437 2.4412 H 1 UNK 0.0267 45 H17 0.8219 -6.7910 2.7381 H 1 UNK 0.0308 46 H18 2.0474 -5.6590 2.2968 H 1 UNK 0.0308 47 H19 5.1522 -4.7287 -0.7775 H 1 UNK 0.0383 48 H20 4.4775 -3.3715 -1.6469 H 1 UNK 0.0383 49 H21 4.0980 -3.5304 -4.1112 H 1 UNK 0.0235 50 H22 3.1451 -4.9752 -3.8713 H 1 UNK 0.0235 51 H23 4.5074 -4.9987 -4.9653 H 1 UNK 0.0235 52 H24 6.4253 -3.4051 -3.2112 H 1 UNK 0.0235 53 H25 6.8346 -4.8734 -4.0653 H 1 UNK 0.0235 54 H26 7.1001 -4.7623 -2.3419 H 1 UNK 0.0235 55 H27 4.1099 -6.9159 -2.6281 H 1 UNK 0.0235 56 H28 5.7376 -6.8283 -1.9988 H 1 UNK 0.0235 57 H29 5.4721 -6.9394 -3.7222 H 1 UNK 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 FDBD01872 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0212 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0789 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK -0.0805 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK -0.2991 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK 0.1145 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK -0.0375 11 S 0.9566 0.1803 -2.5355 S.O2 1 UNK -0.0260 12 O2 0.3487 1.4522 -2.7138 O.2 1 UNK -0.1740 13 O3 2.3320 0.1117 -2.1848 O.2 1 UNK -0.1740 14 C6 0.6936 -0.8017 -4.0379 C.3 1 UNK 0.0551 15 H 1.0042 1.8801 0.0026 H 1 UNK 0.0291 16 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0291 17 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0291 18 H3 0.0344 0.7879 4.5500 H 1 UNK 0.1517 19 H4 0.0688 -0.3255 6.5861 H 1 UNK 0.0427 20 H5 -0.8115 -1.6258 5.7479 H 1 UNK 0.0427 21 H6 0.9682 -1.6015 5.7310 H 1 UNK 0.0427 22 H7 0.4489 -1.7335 -1.1657 H 1 UNK 0.0596 23 H8 -1.8889 0.0696 -1.9403 H 1 UNK 0.0252 24 H9 -1.4414 -1.4533 -2.7458 H 1 UNK 0.0252 25 H10 -2.0147 -1.4727 -1.0608 H 1 UNK 0.0252 26 H11 -0.3718 -0.8399 -4.2650 H 1 UNK 0.0464 27 H12 1.2264 -0.3420 -4.8703 H 1 UNK 0.0464 28 H13 1.0682 -1.8132 -3.8810 H 1 UNK 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 FDBD02011 140 146 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7968 3.9854 -0.2156 C.3 1 UNK -0.0650 2 C1 -0.9089 2.5170 -0.6304 C.3 1 UNK -0.0509 3 C2 -0.4923 2.3676 -2.0950 C.3 1 UNK -0.0171 4 C3 -1.4846 3.1170 -2.9865 C.3 1 UNK -0.0601 5 C4 -0.4844 0.8854 -2.4744 C.3 1 UNK 0.0708 6 C5 0.0495 0.7264 -3.8968 C.3 1 UNK 0.0011 7 C6 1.5666 0.9246 -3.8931 C.3 1 UNK -0.0566 8 C7 -0.2713 -0.6444 -4.4218 C.2 1 UNK -0.0777 9 C8 -1.1300 -1.4295 -3.8453 C.2 1 UNK -0.0290 10 C9 -1.8959 -1.0430 -2.6068 C.3 1 UNK 0.1935 11 C10 -3.3560 -1.4529 -2.7933 C.3 1 UNK 0.0426 12 C11 -4.1493 -1.2077 -1.5084 C.3 1 UNK 0.1107 13 C12 -3.4702 -1.9183 -0.3412 C.3 1 UNK 0.0113 14 C13 -2.0140 -1.4714 -0.2349 C.3 1 UNK 0.0690 15 C14 -1.3125 -2.2739 0.8643 C.3 1 UNK -0.0078 16 C15 -1.6483 -1.7296 2.2275 C.2 1 UNK -0.0801 17 C16 -2.1428 -2.5350 3.1375 C.2 1 UNK -0.0475 18 C17 -2.3921 -3.9844 2.8032 C.3 1 UNK -0.0413 19 C18 -2.4477 -2.0294 4.5238 C.3 1 UNK 0.0884 20 C19 -3.9206 -2.3013 4.8542 C.3 1 UNK 0.0048 21 C20 -4.3237 -1.5059 6.0975 C.3 1 UNK -0.0563 22 C21 -4.7591 -1.8738 3.6826 C.2 1 UNK -0.0784 23 C22 -5.9643 -2.3810 3.4462 C.2 1 UNK -0.0652 24 C23 -6.6634 -1.9004 2.2436 C.2 1 UNK -0.0578 25 C24 -7.7930 -2.4286 1.8086 C.2 1 UNK -0.0094 26 C25 -8.6448 -3.5251 2.3877 C.3 1 UNK 0.0724 27 O -9.8580 -3.6180 1.6421 O.3 1 UNK -0.3661 28 C26 -9.8412 -2.7217 0.5297 C.3 1 UNK 0.1222 29 C27 -10.0485 -3.5011 -0.7650 C.3 1 UNK 0.1052 30 C28 -9.6281 -2.6790 -1.9590 C.2 1 UNK -0.0450 31 C29 -8.4232 -2.1273 -1.9234 C.2 1 UNK -0.0658 32 C30 -7.6407 -2.4026 -0.6586 C.3 1 UNK 0.1099 33 C31 -6.3424 -1.6445 -0.6476 C.2 1 UNK 0.3175 34 O1 -6.0694 -0.9307 0.2882 O.2 1 UNK -0.2501 35 O2 -5.4866 -1.7587 -1.6736 O.3 1 UNK -0.4606 36 C32 -8.5003 -1.9924 0.5349 C.3 1 UNK 0.1344 37 O3 -8.6944 -0.5819 0.5492 O.3 1 UNK -0.3804 38 C33 -10.5407 -2.4933 -3.1437 C.3 1 UNK -0.0413 39 O4 -9.2687 -4.6979 -0.7240 O.3 1 UNK -0.3848 40 O5 -2.1974 -0.6238 4.5841 O.3 1 UNK -0.3432 41 C34 -0.8621 -0.2870 4.9656 C.3 1 UNK 0.1628 42 C35 -0.6729 1.2296 4.8770 C.3 1 UNK 0.0273 43 C36 -1.6246 1.9135 5.8634 C.3 1 UNK 0.0915 44 C37 -1.3555 1.3753 7.2720 C.3 1 UNK 0.1137 45 C38 -1.5183 -0.1469 7.2681 C.3 1 UNK 0.0875 46 C39 -1.1928 -0.6985 8.6576 C.3 1 UNK -0.0361 47 O6 -0.6269 -0.7177 6.3077 O.3 1 UNK -0.3456 48 O7 -2.2854 1.9539 8.1900 O.3 1 UNK -0.3429 49 C40 -1.8544 3.1968 8.7480 C.3 1 UNK 0.1626 50 C41 -3.0297 3.8716 9.4601 C.3 1 UNK 0.0268 51 C42 -3.4963 2.9804 10.6153 C.3 1 UNK 0.0876 52 C43 -2.3157 2.7240 11.5569 C.3 1 UNK 0.1062 53 C44 -1.1680 2.0936 10.7638 C.3 1 UNK 0.0836 54 C45 0.0367 1.8893 11.6846 C.3 1 UNK -0.0365 55 O8 -0.8033 2.9590 9.6864 O.3 1 UNK -0.3461 56 N -1.8707 3.9919 12.1405 N.2 1 UNK -0.2465 57 C46 -1.8927 4.1561 13.4203 C.2 1 UNK 0.1796 58 C47 -1.4349 5.4604 14.0206 C.3 1 UNK 0.0112 59 O9 -2.3256 3.1601 14.2208 O.2 1 UNK -0.4958 60 O10 -4.5466 3.6350 11.3299 O.3 1 UNK -0.3774 61 C48 -5.8553 3.3445 10.8349 C.3 1 UNK 0.0369 62 O11 -1.4048 3.3252 5.8390 O.3 1 UNK -0.3770 63 C49 -2.2072 4.0220 4.8837 C.3 1 UNK 0.0369 64 O12 -1.3459 -1.7181 -1.4759 O.3 1 UNK -0.3413 65 O13 -1.8168 0.3682 -2.4059 O.3 1 UNK -0.3409 66 H -1.0881 4.0899 0.8087 H 1 UNK 0.0230 67 H1 -1.4387 4.5800 -0.8315 H 1 UNK 0.0230 68 H2 0.2149 4.3132 -0.3339 H 1 UNK 0.0230 69 H3 -1.9206 2.1892 -0.5121 H 1 UNK 0.0266 70 H4 -0.2670 1.9224 -0.0145 H 1 UNK 0.0266 71 H5 0.4875 2.7756 -2.2305 H 1 UNK 0.0323 72 H6 -2.4644 2.7090 -2.8510 H 1 UNK 0.0233 73 H7 -1.1932 3.0125 -4.0108 H 1 UNK 0.0233 74 H8 -1.4901 4.1536 -2.7212 H 1 UNK 0.0233 75 H9 0.1431 0.3473 -1.7950 H 1 UNK 0.0605 76 H10 -0.4124 1.4579 -4.5264 H 1 UNK 0.0365 77 H11 2.0208 0.1898 -3.2617 H 1 UNK 0.0236 78 H12 1.7976 1.9026 -3.5256 H 1 UNK 0.0236 79 H13 1.9424 0.8201 -4.8895 H 1 UNK 0.0236 80 H14 0.2093 -0.9746 -5.2733 H 1 UNK 0.0574 81 H15 -1.2956 -2.3622 -4.2548 H 1 UNK 0.0622 82 H16 -3.4009 -2.4926 -3.0419 H 1 UNK 0.0357 83 H17 -3.7823 -0.8668 -3.5805 H 1 UNK 0.0357 84 H18 -4.1963 -0.1571 -1.3113 H 1 UNK 0.0736 85 H19 -3.5058 -2.9757 -0.5008 H 1 UNK 0.0326 86 H20 -3.9809 -1.6713 0.5660 H 1 UNK 0.0326 87 H21 -1.9838 -0.4271 -0.0037 H 1 UNK 0.0601 88 H22 -0.2542 -2.2189 0.7165 H 1 UNK 0.0332 89 H23 -1.6461 -3.2892 0.8109 H 1 UNK 0.0332 90 H24 -1.4910 -0.7329 2.4439 H 1 UNK 0.0573 91 H25 -2.1220 -4.1669 1.7841 H 1 UNK 0.0275 92 H26 -3.4287 -4.2095 2.9432 H 1 UNK 0.0275 93 H27 -1.8025 -4.6050 3.4451 H 1 UNK 0.0275 94 H28 -1.8242 -2.5331 5.2326 H 1 UNK 0.0650 95 H29 -4.0680 -3.3433 5.0478 H 1 UNK 0.0369 96 H30 -4.1801 -0.4614 5.9148 H 1 UNK 0.0236 97 H31 -3.7191 -1.8093 6.9266 H 1 UNK 0.0236 98 H32 -5.3537 -1.6907 6.3207 H 1 UNK 0.0236 99 H33 -4.3851 -1.1600 3.0379 H 1 UNK 0.0576 100 H34 -6.3900 -3.0789 4.0761 H 1 UNK 0.0615 101 H35 -6.2521 -1.1146 1.7160 H 1 UNK 0.0619 102 H36 -8.8688 -3.3025 3.4100 H 1 UNK 0.0608 103 H37 -8.1184 -4.4553 2.3364 H 1 UNK 0.0608 104 H38 -10.6332 -2.0059 0.6020 H 1 UNK 0.0658 105 H39 -11.0879 -3.7372 -0.8586 H 1 UNK 0.0667 106 H40 -8.0490 -1.5557 -2.6969 H 1 UNK 0.0581 107 H41 -7.4041 -3.4448 -0.6070 H 1 UNK 0.0489 108 H42 -9.2415 -0.3385 1.3123 H 1 UNK 0.2108 109 H43 -11.4582 -3.0167 -2.9727 H 1 UNK 0.0275 110 H44 -10.0679 -2.8800 -4.0222 H 1 UNK 0.0275 111 H45 -10.7441 -1.4513 -3.2774 H 1 UNK 0.0275 112 H46 -8.3298 -4.4693 -0.6392 H 1 UNK 0.2103 113 H47 -0.1709 -0.7721 4.3085 H 1 UNK 0.0911 114 H48 -0.8898 1.5600 3.8827 H 1 UNK 0.0340 115 H49 0.3385 1.4809 5.1198 H 1 UNK 0.0340 116 H50 -2.6384 1.7108 5.5877 H 1 UNK 0.0624 117 H51 -0.3599 1.6294 7.5706 H 1 UNK 0.0649 118 H52 -2.5267 -0.3976 7.0127 H 1 UNK 0.0621 119 H53 -0.1845 -0.4481 8.9135 H 1 UNK 0.0255 120 H54 -1.3062 -1.7625 8.6545 H 1 UNK 0.0255 121 H55 -1.8600 -0.2707 9.3764 H 1 UNK 0.0255 122 H56 -1.4974 3.8337 7.9658 H 1 UNK 0.0910 123 H57 -3.8342 4.0122 8.7688 H 1 UNK 0.0340 124 H58 -2.7215 4.8227 9.8412 H 1 UNK 0.0340 125 H59 -3.8593 2.0502 10.2308 H 1 UNK 0.0619 126 H60 -2.6174 2.0611 12.3408 H 1 UNK 0.0597 127 H61 -1.4812 1.1484 10.3723 H 1 UNK 0.0616 128 H62 0.3504 2.8343 12.0765 H 1 UNK 0.0255 129 H63 0.8389 1.4491 11.1300 H 1 UNK 0.0255 130 H64 -0.2367 1.2417 12.4913 H 1 UNK 0.0255 131 H65 -1.1297 6.1249 13.2394 H 1 UNK 0.0324 132 H66 -0.6102 5.2804 14.6782 H 1 UNK 0.0324 133 H67 -2.2397 5.9020 14.5704 H 1 UNK 0.0324 134 H68 -2.6102 2.3492 13.8475 H 1 UNK 0.2934 135 H69 -6.5822 3.8691 11.4191 H 1 UNK 0.0524 136 H70 -6.0363 2.2920 10.9015 H 1 UNK 0.0524 137 H71 -5.9273 3.6548 9.8134 H 1 UNK 0.0524 138 H72 -1.9854 5.0679 4.9267 H 1 UNK 0.0524 139 H73 -3.2422 3.8675 5.1068 H 1 UNK 0.0524 140 H74 -1.9949 3.6524 3.9023 H 1 UNK 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 FDBD02311 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0230 1.5459 0.0502 C.3 1 UNK -0.0281 2 C1 0.0085 0.0167 0.0090 C.3 1 UNK 0.1395 3 C2 0.7299 -0.5038 1.2255 C.ar 1 UNK 0.0808 4 C3 1.9944 -0.9818 1.1065 C.ar 1 UNK 0.1544 5 C4 2.6505 -1.4657 2.2702 C.ar 1 UNK 0.3203 6 N 3.8758 -1.9386 2.2077 N.2 1 UNK -0.2229 7 C5 4.5817 -2.3087 3.4369 C.3 1 UNK 0.0500 8 C6 4.8285 -3.8186 3.4483 C.3 1 UNK -0.0079 9 C7 5.5546 -4.1993 4.7128 C.ar 1 UNK -0.0454 10 C8 6.9370 -4.2009 4.7409 C.ar 1 UNK -0.0551 11 C9 7.6051 -4.5499 5.8986 C.ar 1 UNK -0.0194 12 C10 6.8877 -4.8987 7.0337 C.ar 1 UNK 0.1300 13 C11 5.5007 -4.8959 7.0030 C.ar 1 UNK -0.0194 14 C12 4.8374 -4.5410 5.8444 C.ar 1 UNK -0.0551 15 O 7.5426 -5.2428 8.1737 O.3 1 UNK -0.4057 16 C13 6.7396 -5.5903 9.3035 C.3 1 UNK 0.5752 17 F 5.9368 -6.6907 8.9843 F 1 UNK -0.1328 18 F1 7.5685 -5.9152 10.3826 F 1 UNK -0.1328 19 F2 5.9272 -4.5052 9.6497 F 1 UNK -0.1328 20 N1 1.9663 -1.4252 3.4680 N.ar 1 UNK -0.1787 21 C14 0.7029 -0.9303 3.4967 C.ar 1 UNK 0.2455 22 N2 0.1217 -0.4867 2.4173 N.ar 1 UNK -0.3079 23 Cl 2.7931 -1.0021 -0.4347 Cl 1 UNK -0.0730 24 F3 -1.3006 -0.4765 -0.0034 F 1 UNK -0.2392 25 H 0.9783 1.9231 0.0597 H 1 UNK 0.0261 26 H1 -0.5341 1.8685 0.9332 H 1 UNK 0.0261 27 H2 -0.5352 1.9155 -0.8135 H 1 UNK 0.0261 28 H3 0.5196 -0.3059 -0.8740 H 1 UNK 0.0714 29 H4 3.9876 -2.0380 4.2847 H 1 UNK 0.0513 30 H5 5.5187 -1.7938 3.4789 H 1 UNK 0.0513 31 H6 5.4226 -4.0893 2.6006 H 1 UNK 0.0331 32 H7 3.8915 -4.3335 3.4062 H 1 UNK 0.0331 33 H8 7.4701 -3.9412 3.8963 H 1 UNK 0.0621 34 H9 8.6369 -4.5512 5.9191 H 1 UNK 0.0654 35 H10 4.9650 -5.1587 7.8450 H 1 UNK 0.0654 36 H11 3.8057 -4.5309 5.8235 H 1 UNK 0.0621 37 H12 2.3907 -1.7522 4.2939 H 1 UNK 0.4560 38 H13 0.1911 -0.9046 4.3925 H 1 UNK 0.1598 39 H14 -0.7929 -0.1281 2.4810 H 1 UNK 0.1707 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 22 ar 5 3 4 ar 6 4 5 ar 7 4 23 1 8 5 6 2 9 5 20 ar 10 6 7 1 11 7 8 1 12 8 9 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 12 15 1 19 13 14 ar 20 15 16 1 21 16 17 1 22 16 18 1 23 16 19 1 24 20 21 ar 25 21 22 ar 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 FDBD02275 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2251 -7.5580 5.5323 C.2 1 UNK -0.1022 2 C1 -2.7812 -7.0314 6.6466 C.2 1 UNK -0.0839 3 C2 -1.4120 -7.3965 7.1596 C.3 1 UNK 0.0234 4 C3 -0.6034 -6.1423 7.3697 C.ar 1 UNK 0.1091 5 C4 -0.5441 -5.4258 8.5066 C.ar 1 UNK -0.0200 6 C5 0.3261 -4.3389 8.2608 C.ar 1 UNK -0.0170 7 C6 0.7465 -4.4563 6.9884 C.ar 1 UNK 0.1426 8 C7 1.6930 -3.5195 6.2830 C.3 1 UNK 0.1498 9 O 3.0583 -3.9743 6.4768 O.3 1 UNK -0.4565 10 C8 4.0304 -3.2441 5.9080 C.2 1 UNK 0.3117 11 O1 3.7498 -2.2577 5.2692 O.2 1 UNK -0.2505 12 C9 5.4717 -3.6548 6.0659 C.3 1 UNK 0.0688 13 C10 6.4735 -2.5734 6.4757 C.3 1 UNK -0.0033 14 C11 5.9434 -1.1792 6.6904 C.2 1 UNK -0.0809 15 C12 6.7746 -0.1837 6.8756 C.2 1 UNK -0.0793 16 C13 8.2608 -0.4328 6.8740 C.3 1 UNK -0.0440 17 C14 6.2444 1.2106 7.0903 C.3 1 UNK -0.0440 18 C15 6.0567 -3.6501 7.4797 C.3 1 UNK -0.0144 19 C16 5.1336 -3.2288 8.6248 C.3 1 UNK -0.0585 20 C17 7.0834 -4.7313 7.8230 C.3 1 UNK -0.0585 21 O2 0.1848 -5.5536 6.4554 O.2 1 UNK -0.4608 22 H -4.1627 -7.3080 5.1810 H 1 UNK 0.0532 23 H1 -2.6372 -8.2229 5.0057 H 1 UNK 0.0532 24 H2 -3.3691 -6.3665 7.1732 H 1 UNK 0.0571 25 H3 -0.9192 -8.0232 6.4460 H 1 UNK 0.0386 26 H4 -1.5068 -7.9195 8.0882 H 1 UNK 0.0386 27 H5 -1.0388 -5.6302 9.3889 H 1 UNK 0.0652 28 H6 0.5884 -3.5977 8.9293 H 1 UNK 0.0653 29 H7 1.5849 -2.5338 6.6851 H 1 UNK 0.0780 30 H8 1.4670 -3.5049 5.2372 H 1 UNK 0.0780 31 H9 5.4129 -4.3711 5.2732 H 1 UNK 0.0425 32 H10 7.4061 -2.2195 6.0886 H 1 UNK 0.0356 33 H11 4.9256 -1.0086 6.6915 H 1 UNK 0.0575 34 H12 8.4479 -1.4732 6.7083 H 1 UNK 0.0274 35 H13 8.6721 -0.1424 7.8181 H 1 UNK 0.0274 36 H14 8.7177 0.1403 6.0945 H 1 UNK 0.0274 37 H15 5.1750 1.1942 7.0594 H 1 UNK 0.0274 38 H16 6.6137 1.8551 6.3201 H 1 UNK 0.0274 39 H17 6.5681 1.5724 8.0438 H 1 UNK 0.0274 40 H18 4.4591 -2.4732 8.2797 H 1 UNK 0.0235 41 H19 5.7201 -2.8418 9.4317 H 1 UNK 0.0235 42 H20 4.5760 -4.0768 8.9638 H 1 UNK 0.0235 43 H21 7.6736 -4.9503 6.9578 H 1 UNK 0.0235 44 H22 6.5753 -5.6174 8.1417 H 1 UNK 0.0235 45 H23 7.7193 -4.3824 8.6096 H 1 UNK 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 FDBD02128 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6024 1.2471 0.3174 C.3 1 UNK 0.0441 2 O 0.2170 -0.0860 -0.0236 O.3 1 UNK -0.3267 3 P 0.7472 -0.8419 -1.3425 P.3 1 UNK 0.2289 4 S 2.5779 -0.5499 -1.5322 S.2 1 UNK 0.0032 5 O1 0.4670 -2.4213 -1.2051 O.3 1 UNK -0.3267 6 C1 1.0847 -3.3974 -2.0463 C.3 1 UNK 0.0441 7 S1 -0.2684 -0.0895 -3.0445 S.3 1 UNK -0.0674 8 C2 0.0829 1.6889 -2.9763 C.3 1 UNK 0.0651 9 C3 1.5034 1.9374 -3.4136 C.3 1 UNK 0.1902 10 N 2.4567 1.9273 -2.5258 N.pl3 1 UNK -0.2062 11 C4 3.7485 2.1464 -2.8772 C.cat 1 UNK 0.3734 12 N1 4.6859 2.1302 -1.9659 N.2 1 UNK -0.1330 13 N2 4.0738 2.3865 -4.2005 N.pl3 1 UNK -0.1507 14 C5 3.0645 2.3976 -5.1427 C.cat 1 UNK 0.3734 15 N3 3.3317 2.6196 -6.3978 N.2 1 UNK -0.1330 16 N4 1.7676 2.1631 -4.7308 N.pl3 1 UNK -0.2062 17 H 0.1257 1.5334 1.2316 H 1 UNK 0.0528 18 H1 0.3056 1.9151 -0.4640 H 1 UNK 0.0528 19 H2 1.6645 1.2910 0.4399 H 1 UNK 0.0528 20 H3 0.7463 -4.3736 -1.7679 H 1 UNK 0.0528 21 H4 2.1475 -3.3431 -1.9348 H 1 UNK 0.0528 22 H5 0.8228 -3.2065 -3.0660 H 1 UNK 0.0528 23 H6 -0.0484 2.0402 -1.9742 H 1 UNK 0.0445 24 H7 -0.5872 2.2101 -3.6277 H 1 UNK 0.0445 25 H8 2.4607 2.3320 -3.6834 H 1 UNK 0.1077 26 H9 2.2354 1.7574 -1.5817 H 1 UNK 0.2477 27 H10 4.4543 1.9594 -1.0244 H 1 UNK 0.3058 28 H11 5.0083 2.5466 -4.4655 H 1 UNK 0.2568 29 H12 4.2596 2.7858 -6.6816 H 1 UNK 0.3058 30 H13 1.0348 2.1590 -5.3882 H 1 UNK 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 FDBD02204 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1427 0.6832 0.5666 C.3 1 UNK -0.0410 2 C1 -1.4361 -0.6611 0.3812 C.3 1 UNK 0.0563 3 O -0.4717 -0.5517 -0.6677 O.3 1 UNK -0.2872 4 P 0.4593 -1.7795 -1.1345 P.3 1 UNK 0.4618 5 O1 1.0057 -2.4653 0.0578 O.2 1 UNK -0.2281 6 N -0.4561 -2.8663 -2.0364 N.3 1 UNK -0.2095 7 C2 -1.0738 -2.2022 -3.1920 C.3 1 UNK 0.0130 8 C3 -0.4889 -2.7772 -4.4835 C.3 1 UNK -0.0494 9 C4 -2.5854 -2.4377 -3.1675 C.3 1 UNK -0.0494 10 O2 1.6714 -1.2217 -2.0353 O.3 1 UNK -0.4128 11 C5 2.5398 -0.4218 -1.3602 C.ar 1 UNK 0.1314 12 C6 2.2899 0.9387 -1.2543 C.ar 1 UNK -0.0184 13 C7 3.1708 1.7516 -0.5691 C.ar 1 UNK -0.0446 14 C8 4.3079 1.2067 0.0144 C.ar 1 UNK 0.0107 15 C9 4.5571 -0.1556 -0.0922 C.ar 1 UNK -0.0336 16 C10 5.7900 -0.7482 0.5401 C.3 1 UNK -0.0386 17 C11 3.6716 -0.9678 -0.7733 C.ar 1 UNK -0.0155 18 S 5.4333 2.2430 0.8886 S.3 1 UNK -0.1283 19 C12 4.6756 3.8845 0.7405 C.3 1 UNK -0.0134 20 H -2.8648 0.6013 1.3520 H 1 UNK 0.0252 21 H1 -2.6349 0.9559 -0.3435 H 1 UNK 0.0252 22 H2 -1.4225 1.4326 0.8210 H 1 UNK 0.0252 23 H3 -2.1563 -1.4105 0.1268 H 1 UNK 0.0563 24 H4 -0.9439 -0.9338 1.2913 H 1 UNK 0.0563 25 H5 -1.1895 -3.2563 -1.4445 H 1 UNK 0.1349 26 H6 -0.8757 -1.1516 -3.1476 H 1 UNK 0.0460 27 H7 -0.6870 -3.8278 -4.5280 H 1 UNK 0.0245 28 H8 0.5682 -2.6125 -4.5006 H 1 UNK 0.0245 29 H9 -0.9389 -2.2935 -5.3252 H 1 UNK 0.0245 30 H10 -2.7835 -3.4883 -3.2119 H 1 UNK 0.0245 31 H11 -3.0354 -1.9540 -4.0092 H 1 UNK 0.0245 32 H12 -2.9944 -2.0355 -2.2643 H 1 UNK 0.0245 33 H13 1.4453 1.3433 -1.6878 H 1 UNK 0.0654 34 H14 2.9847 2.7636 -0.4904 H 1 UNK 0.0630 35 H15 6.3520 0.0258 1.0198 H 1 UNK 0.0278 36 H16 6.3913 -1.2099 -0.2150 H 1 UNK 0.0278 37 H17 5.5021 -1.4812 1.2645 H 1 UNK 0.0278 38 H18 3.8522 -1.9813 -0.8455 H 1 UNK 0.0657 39 H19 5.2852 4.6054 1.2441 H 1 UNK 0.0344 40 H20 3.7017 3.8691 1.1835 H 1 UNK 0.0344 41 H21 4.5930 4.1472 -0.2934 H 1 UNK 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 FDBD02192 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3436 1.0853 0.0517 C.3 1 UNK -0.0410 2 C1 0.0795 -0.4187 -0.0449 C.3 1 UNK 0.0548 3 O -1.3212 -0.6661 0.0926 O.3 1 UNK -0.3020 4 P -1.9600 -2.1431 0.0406 P.3 1 UNK 0.3612 5 S -1.2136 -3.0931 -1.3783 S.2 1 UNK 0.0363 6 O1 -1.6509 -2.9104 1.4218 O.3 1 UNK -0.3050 7 C2 -1.8219 -4.3198 1.5843 C.3 1 UNK 0.0464 8 O2 -3.5527 -2.0319 -0.1668 O.3 1 UNK -0.4245 9 C3 -3.9225 -1.6640 -1.4222 C.ar 1 UNK 0.1493 10 C4 -3.8796 -2.5864 -2.4570 C.ar 1 UNK 0.0017 11 C5 -4.2565 -2.2106 -3.7330 C.ar 1 UNK 0.0628 12 C6 -4.6762 -0.9138 -3.9782 C.ar 1 UNK 0.0609 13 C7 -4.7197 0.0075 -2.9473 C.ar 1 UNK -0.0200 14 C8 -4.3489 -0.3663 -1.6688 C.ar 1 UNK 0.0845 15 Cl -4.4037 0.7904 -0.3754 Cl 1 UNK -0.0797 16 Cl1 -5.1479 -0.4437 -5.5814 Cl 1 UNK -0.0820 17 Cl2 -4.2030 -3.3647 -5.0287 Cl 1 UNK -0.0819 18 H 1.3924 1.2706 -0.0513 H 1 UNK 0.0252 19 H1 0.0093 1.4458 1.0021 H 1 UNK 0.0252 20 H2 -0.1862 1.5913 -0.7282 H 1 UNK 0.0252 21 H3 0.6093 -0.9247 0.7350 H 1 UNK 0.0562 22 H4 0.4138 -0.7792 -0.9952 H 1 UNK 0.0562 23 H5 -1.5552 -4.5987 2.5823 H 1 UNK 0.0529 24 H6 -1.1943 -4.8377 0.8895 H 1 UNK 0.0529 25 H7 -2.8442 -4.5783 1.4028 H 1 UNK 0.0529 26 H8 -3.5665 -3.5527 -2.2746 H 1 UNK 0.0670 27 H9 -5.0291 0.9744 -3.1326 H 1 UNK 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 FDBD02322 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0132 1.3664 -0.2886 C.ar 1 UNK -0.0435 2 C1 1.2006 2.0502 -0.2916 C.ar 1 UNK 0.0032 3 C2 2.3661 1.3507 -0.2058 C.ar 1 UNK 0.1869 4 N 2.3710 0.0171 -0.1185 N.ar 1 UNK -0.0684 5 C3 1.2284 -0.6750 -0.1120 C.ar 1 UNK 0.4496 6 C4 0.0045 -0.0104 -0.1980 C.ar 1 UNK 0.0813 7 N1 1.2317 -2.0525 -0.0205 N.pl3 1 UNK -0.1216 8 C5 -0.0377 -2.7837 -0.0150 C.3 1 UNK 0.1772 9 C6 -0.4250 -3.1285 -1.4300 C.ar 1 UNK 0.0528 10 C7 -1.1954 -2.2597 -2.1867 C.ar 1 UNK 0.0399 11 N2 -1.5160 -2.5962 -3.4257 N.ar 1 UNK -0.2432 12 C8 -1.1122 -3.7402 -3.9406 C.ar 1 UNK 0.1159 13 N3 -0.3786 -4.5907 -3.2510 N.ar 1 UNK -0.2432 14 C9 -0.0145 -4.3194 -2.0080 C.ar 1 UNK 0.0399 15 C10 2.3938 -2.7297 0.0633 C.2 1 UNK 0.1293 16 O 2.3973 -3.9458 0.1434 O.co2 1 UNK -0.7759 17 C11 3.6135 -2.0042 0.0565 C.2 1 UNK 0.1478 18 C12 4.9116 -2.7118 0.1465 C.ar 1 UNK -0.0028 19 C13 5.8092 -2.6666 -0.9202 C.ar 1 UNK -0.0535 20 C14 7.0170 -3.3274 -0.8303 C.ar 1 UNK -0.0606 21 C15 7.3384 -4.0343 0.3150 C.ar 1 UNK -0.0501 22 C16 6.4525 -4.0828 1.3761 C.ar 1 UNK 0.0554 23 C17 5.2437 -3.4212 1.3003 C.ar 1 UNK -0.0419 24 C18 6.8101 -4.8554 2.6196 C.3 1 UNK 0.4174 25 F 8.0759 -5.4304 2.4634 F 1 UNK -0.1659 26 F1 6.8235 -3.9899 3.7187 F 1 UNK -0.1659 27 F2 5.8630 -5.8631 2.8311 F 1 UNK -0.1659 28 C19 3.5691 -0.6240 -0.0353 C.2 1 UNK 0.4373 29 O1 4.7176 0.0888 -0.0442 O.2 1 UNK -0.2124 30 H -0.9067 1.8788 -0.3528 H 1 UNK 0.0624 31 H1 1.2165 3.0799 -0.3584 H 1 UNK 0.0677 32 H2 3.2633 1.8606 -0.2082 H 1 UNK 0.1384 33 H3 -0.8791 -0.5435 -0.1939 H 1 UNK 0.0751 34 H4 -0.7989 -2.1735 0.4245 H 1 UNK 0.1081 35 H5 0.0713 -3.6832 0.5542 H 1 UNK 0.1081 36 H6 -1.5147 -1.3624 -1.7892 H 1 UNK 0.0835 37 H7 -1.3775 -3.9763 -4.9096 H 1 UNK 0.1047 38 H8 0.5672 -4.9856 -1.4762 H 1 UNK 0.0835 39 H9 5.5704 -2.1399 -1.7750 H 1 UNK 0.0624 40 H10 7.6820 -3.2944 -1.6188 H 1 UNK 0.0618 41 H11 8.2428 -4.5274 0.3777 H 1 UNK 0.0623 42 H12 4.5869 -3.4514 2.0958 H 1 UNK 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 1 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 0 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 FDBD02147 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3615 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3020 7 C2 2.2538 -4.0355 0.3144 C.3 1 UNK 0.0548 8 C3 3.4104 -4.2506 -0.6639 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.4230 10 C4 1.2543 -3.4976 3.4702 C.ar 1 UNK 0.1656 11 C5 0.0792 -3.9487 4.0623 C.ar 1 UNK 0.0732 12 N 0.0176 -5.1963 4.4977 N.ar 1 UNK -0.2361 13 C6 1.0496 -6.0068 4.3763 C.ar 1 UNK 0.1345 14 C7 0.9344 -7.4201 4.8866 C.3 1 UNK 0.0220 15 C8 -0.2025 -8.1356 4.1543 C.3 1 UNK -0.0531 16 C9 2.2490 -8.1616 4.6360 C.3 1 UNK -0.0531 17 C10 0.6397 -7.3978 6.3878 C.3 1 UNK -0.0531 18 N1 2.1795 -5.6170 3.8211 N.ar 1 UNK -0.2361 19 C11 2.3182 -4.3862 3.3561 C.ar 1 UNK 0.0732 20 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H5 1.3637 -4.4767 -0.0831 H 1 UNK 0.0562 26 H6 2.4903 -4.4928 1.2524 H 1 UNK 0.0562 27 H7 3.1739 -3.7933 -1.6019 H 1 UNK 0.0252 28 H8 3.5656 -5.2995 -0.8076 H 1 UNK 0.0252 29 H9 4.3005 -3.8095 -0.2664 H 1 UNK 0.0252 30 H10 -0.7327 -3.3193 4.1605 H 1 UNK 0.0868 31 H11 0.0036 -8.1512 3.1044 H 1 UNK 0.0239 32 H12 -1.1218 -7.6170 4.3296 H 1 UNK 0.0239 33 H13 -0.2844 -9.1390 4.5167 H 1 UNK 0.0239 34 H14 2.4551 -8.1772 3.5862 H 1 UNK 0.0239 35 H15 2.1672 -9.1650 4.9984 H 1 UNK 0.0239 36 H16 3.0440 -7.6611 5.1482 H 1 UNK 0.0239 37 H17 -0.2797 -6.8792 6.5631 H 1 UNK 0.0239 38 H18 1.4348 -6.8973 6.9000 H 1 UNK 0.0239 39 H19 0.5579 -8.4012 6.7502 H 1 UNK 0.0239 40 H20 3.2029 -4.0898 2.9151 H 1 UNK 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 FDBD01895 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2526 -0.9494 -2.4866 C.3 1 UNK 0.0032 2 N 0.6122 -1.1926 -1.1916 N.am 1 UNK -0.2838 3 C1 -0.5783 -1.8221 -1.1363 C.2 1 UNK 0.4055 4 O -1.1203 -2.1879 -2.1605 O.2 1 UNK -0.2260 5 O1 -1.1669 -2.0457 0.0540 O.3 1 UNK -0.4078 6 C2 -2.4129 -2.5907 0.0339 C.ar 1 UNK 0.1747 7 C3 -3.5270 -1.7829 0.1973 C.ar 1 UNK -0.0155 8 C4 -4.7925 -2.3382 0.1762 C.ar 1 UNK -0.0581 9 C5 -4.9506 -3.6995 -0.0073 C.ar 1 UNK -0.0581 10 C6 -3.8436 -4.5112 -0.1704 C.ar 1 UNK -0.0161 11 C7 -2.5722 -3.9599 -0.1565 C.ar 1 UNK 0.1661 12 O2 -1.4822 -4.7568 -0.3172 O.3 1 UNK -0.4587 13 C8 -1.7094 -6.1672 -0.3538 C.3 1 UNK 0.2151 14 C9 -0.5718 -6.8473 -1.1181 C.3 1 UNK 0.0850 15 Cl 0.9939 -6.5121 -0.2892 Cl 1 UNK -0.1190 16 O3 -1.7582 -6.6766 0.9804 O.3 1 UNK -0.3440 17 C10 -2.9659 -6.3649 1.6778 C.3 1 UNK 0.0405 18 H 2.2002 -0.4333 -2.3320 H 1 UNK 0.0427 19 H1 1.4344 -1.9008 -2.9864 H 1 UNK 0.0427 20 H2 0.5999 -0.3330 -3.1047 H 1 UNK 0.0427 21 H3 1.0449 -0.9006 -0.3741 H 1 UNK 0.1517 22 H4 -3.4063 -0.7194 0.3415 H 1 UNK 0.0655 23 H5 -5.6599 -1.7075 0.3036 H 1 UNK 0.0619 24 H6 -5.9411 -4.1297 -0.0228 H 1 UNK 0.0619 25 H7 -3.9698 -5.5743 -0.3129 H 1 UNK 0.0655 26 H8 -2.6559 -6.3698 -0.8549 H 1 UNK 0.1068 27 H9 -0.7451 -7.9231 -1.1460 H 1 UNK 0.0491 28 H10 -0.5346 -6.4588 -2.1358 H 1 UNK 0.0491 29 H11 -3.0341 -5.2867 1.8223 H 1 UNK 0.0525 30 H12 -3.8208 -6.7082 1.0952 H 1 UNK 0.0525 31 H13 -2.9640 -6.8621 2.6478 H 1 UNK 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 FDBD02336 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0654 1.5016 0.0149 C.3 1 UNK -0.0390 2 C1 -0.0206 -0.0047 0.0043 C.ar 1 UNK -0.0377 3 C2 -0.1208 -0.6878 -1.1868 C.ar 1 UNK -0.0491 4 C3 -0.0792 -2.0843 -1.1966 C.ar 1 UNK -0.0002 5 C4 0.0642 -2.7871 0.0027 C.ar 1 UNK -0.0520 6 C5 0.1643 -2.1035 1.1931 C.ar 1 UNK -0.0487 7 C6 0.1284 -0.7071 1.2019 C.ar 1 UNK 0.0418 8 C7 0.2367 0.0275 2.4817 C.2 1 UNK 0.2722 9 O 0.3169 1.2421 2.4814 O.2 1 UNK -0.2679 10 N 0.2465 -0.6475 3.6465 N.am 1 UNK -0.1193 11 C8 0.3424 0.0038 4.7811 C.2 1 UNK 0.2910 12 N1 0.3523 -0.6731 5.9495 N.4 1 UNK -0.0653 13 O1 0.4558 0.0299 7.1743 O.3 1 UNK -0.1256 14 C9 0.4542 -0.8115 8.3293 C.3 1 UNK 0.1080 15 C10 -0.1872 -2.8170 -2.4733 C.2 1 UNK 0.0917 16 N2 -0.3170 -2.2848 -3.6422 N.2 1 UNK -0.0876 17 O2 -0.3874 -3.2445 -4.6782 O.2 1 UNK -0.3726 18 C11 -0.7046 -4.5151 -4.0746 C.3 1 UNK 0.2625 19 C12 -0.1580 -4.3247 -2.6379 C.3 1 UNK 0.0489 20 C13 -2.1931 -4.7507 -4.0642 C.ar 1 UNK 0.0102 21 C14 -2.7698 -5.4809 -3.0421 C.ar 1 UNK -0.0360 22 C15 -4.1362 -5.6980 -3.0323 C.ar 1 UNK 0.0427 23 C16 -4.9253 -5.1837 -4.0455 C.ar 1 UNK -0.0250 24 C17 -4.3476 -4.4526 -5.0679 C.ar 1 UNK 0.0427 25 C18 -2.9817 -4.2318 -5.0738 C.ar 1 UNK -0.0360 26 Cl -5.3369 -3.8073 -6.3401 Cl 1 UNK -0.0835 27 Cl1 -4.8603 -6.6160 -1.7491 Cl 1 UNK -0.0835 28 C19 0.0235 -5.6568 -4.7869 C.3 1 UNK 0.4366 29 F 1.4038 -5.4355 -4.7323 F 1 UNK -0.1661 30 F1 -0.2799 -6.8684 -4.1567 F 1 UNK -0.1661 31 F2 -0.3877 -5.7103 -6.1230 F 1 UNK -0.1661 32 H 0.0261 1.8541 1.0210 H 1 UNK 0.0278 33 H1 -0.9958 1.8337 -0.3961 H 1 UNK 0.0278 34 H2 0.7417 1.8866 -0.5727 H 1 UNK 0.0278 35 H3 -0.2266 -0.1684 -2.0723 H 1 UNK 0.0627 36 H4 0.0950 -3.8186 -0.0042 H 1 UNK 0.0624 37 H5 0.2659 -2.6226 2.0792 H 1 UNK 0.0625 38 H6 0.4103 1.0336 4.7808 H 1 UNK 0.1621 39 H7 0.2876 -1.6555 5.9498 H 1 UNK 0.5013 40 H8 0.5350 -0.2088 9.2097 H 1 UNK 0.0591 41 H9 1.2840 -1.4853 8.2809 H 1 UNK 0.0591 42 H10 -0.4576 -1.3704 8.3621 H 1 UNK 0.0591 43 H11 -0.7874 -4.8046 -1.9179 H 1 UNK 0.0376 44 H12 0.8121 -4.7514 -2.4903 H 1 UNK 0.0376 45 H13 -2.1811 -5.8642 -2.2861 H 1 UNK 0.0636 46 H14 -5.9445 -5.3454 -4.0386 H 1 UNK 0.0647 47 H15 -2.5516 -3.6796 -5.8322 H 1 UNK 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 FDBD02004 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0215 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1235 3 C2 -1.4351 -0.5282 0.0262 C.3 1 UNK -0.0215 4 C3 0.6841 -0.4846 -1.2516 C.2 1 UNK -0.0409 5 C4 2.0029 -0.6676 -1.2645 C.2 1 UNK -0.0513 6 C5 2.7548 -0.3984 -0.0202 C.ar 1 UNK 0.0168 7 C6 4.1360 -0.2350 -0.0277 C.ar 1 UNK -0.0477 8 C7 4.7997 0.0151 1.1564 C.ar 1 UNK -0.0192 9 C8 4.0934 0.1029 2.3497 C.ar 1 UNK 0.1236 10 C9 2.7146 -0.0586 2.3639 C.ar 1 UNK 0.0224 11 C10 2.0411 -0.3091 1.1843 C.ar 1 UNK 0.1323 12 O 0.6937 -0.4721 1.1606 O.3 1 UNK -0.4815 13 O1 4.7562 0.3488 3.5099 O.3 1 UNK -0.4950 14 C11 6.1742 0.5055 3.4263 C.3 1 UNK 0.0788 15 H -0.5027 1.8710 0.9000 H 1 UNK 0.0271 16 H1 -0.5527 1.8800 -0.8465 H 1 UNK 0.0271 17 H2 0.9848 1.8963 -0.0164 H 1 UNK 0.0271 18 H3 -1.9235 -0.1889 0.9157 H 1 UNK 0.0271 19 H4 -1.4249 -1.5980 0.0108 H 1 UNK 0.0271 20 H5 -1.9620 -0.1642 -0.8310 H 1 UNK 0.0271 21 H6 0.1291 -0.6722 -2.1012 H 1 UNK 0.0611 22 H7 2.4862 -0.9880 -2.1182 H 1 UNK 0.0623 23 H8 4.6615 -0.3004 -0.9134 H 1 UNK 0.0626 24 H9 5.8244 0.1373 1.1554 H 1 UNK 0.0654 25 H10 2.1946 0.0083 3.2528 H 1 UNK 0.0691 26 H11 6.5705 0.6932 4.4023 H 1 UNK 0.0660 27 H12 6.4047 1.3291 2.7833 H 1 UNK 0.0660 28 H13 6.6091 -0.3885 3.0306 H 1 UNK 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 FDBD02168 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8267 1.5891 0.5723 C.3 1 UNK -0.0411 2 C1 -0.4475 0.1125 0.4436 C.3 1 UNK 0.0525 3 O -1.6005 -0.6446 0.0703 O.3 1 UNK -0.3236 4 P -1.6077 -2.2530 -0.0023 P.3 1 UNK 0.2299 5 S -0.7637 -2.9467 1.5074 S.2 1 UNK 0.0032 6 O1 -3.1277 -2.7809 -0.0576 O.3 1 UNK -0.3236 7 C2 -3.4880 -4.1424 0.1841 C.3 1 UNK 0.0525 8 C3 -5.0042 -4.2998 0.0529 C.3 1 UNK -0.0411 9 S1 -0.5758 -2.8864 -1.7425 S.3 1 UNK -0.0628 10 C4 1.1379 -2.3998 -1.4006 C.3 1 UNK 0.0529 11 S2 1.8566 -3.5339 -0.1809 S.3 1 UNK -0.1140 12 C5 2.1552 -4.9924 -1.1234 C.ar 1 UNK 0.0088 13 C6 1.8365 -5.0249 -2.4755 C.ar 1 UNK -0.0469 14 C7 2.0716 -6.1694 -3.2115 C.ar 1 UNK -0.0423 15 C8 2.6241 -7.2833 -2.6038 C.ar 1 UNK 0.0410 16 C9 2.9426 -7.2539 -1.2573 C.ar 1 UNK -0.0423 17 C10 2.7151 -6.1105 -0.5173 C.ar 1 UNK -0.0469 18 Cl 2.9177 -8.7205 -3.5322 Cl 1 UNK -0.0835 19 H 0.0367 2.1560 0.8518 H 1 UNK 0.0252 20 H1 -1.5833 1.6991 1.3209 H 1 UNK 0.0252 21 H2 -1.1986 1.9449 -0.3658 H 1 UNK 0.0252 22 H3 -0.0756 -0.2433 1.3817 H 1 UNK 0.0561 23 H4 0.3091 0.0025 -0.3050 H 1 UNK 0.0561 24 H5 -3.1845 -4.4218 1.1714 H 1 UNK 0.0561 25 H6 -3.0009 -4.7725 -0.5305 H 1 UNK 0.0561 26 H7 -5.4913 -3.6697 0.7675 H 1 UNK 0.0252 27 H8 -5.2739 -5.3193 0.2339 H 1 UNK 0.0252 28 H9 -5.3077 -4.0204 -0.9344 H 1 UNK 0.0252 29 H10 1.1550 -1.4024 -1.0137 H 1 UNK 0.0497 30 H11 1.7077 -2.4412 -2.3053 H 1 UNK 0.0497 31 H12 1.4245 -4.1946 -2.9292 H 1 UNK 0.0629 32 H13 1.8351 -6.1941 -4.2157 H 1 UNK 0.0632 33 H14 3.3506 -8.0874 -0.8058 H 1 UNK 0.0632 34 H15 2.9606 -6.0863 0.4848 H 1 UNK 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 FDBD02267 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1231 2.5672 1.7662 C.3 1 UNK -0.0616 2 C1 3.5469 1.1504 1.7265 C.3 1 UNK -0.0297 3 C2 3.6045 0.6164 0.2939 C.3 1 UNK -0.0616 4 C3 4.3669 0.2405 2.6433 C.3 1 UNK 0.0838 5 C4 4.3102 0.7665 4.0544 C.ar 1 UNK -0.0334 6 C5 3.0939 0.8771 4.7021 C.ar 1 UNK -0.0564 7 C6 3.0413 1.3594 5.9963 C.ar 1 UNK -0.0431 8 C7 4.2061 1.7316 6.6435 C.ar 1 UNK 0.0410 9 C8 5.4230 1.6207 5.9947 C.ar 1 UNK -0.0431 10 C9 5.4750 1.1329 4.7025 C.ar 1 UNK -0.0564 11 Cl 4.1406 2.3380 8.2688 Cl 1 UNK -0.0835 12 C10 3.7994 -1.1550 2.6042 C.2 1 UNK 0.3164 13 O 3.3908 -1.6696 3.6181 O.2 1 UNK -0.2501 14 O1 3.7478 -1.8262 1.4429 O.3 1 UNK -0.4410 15 C11 3.1886 -3.1657 1.4800 C.3 1 UNK 0.2129 16 C12 1.7366 -3.0978 1.2478 C.1 1 UNK 0.1123 17 N 0.6161 -3.0455 1.0685 N.1 1 UNK -0.1923 18 C13 3.8301 -4.0078 0.4074 C.ar 1 UNK 0.0103 19 C14 4.1890 -3.4344 -0.7988 C.ar 1 UNK -0.0538 20 C15 4.7781 -4.2039 -1.7847 C.ar 1 UNK -0.0579 21 C16 5.0093 -5.5486 -1.5673 C.ar 1 UNK -0.0193 22 C17 4.6502 -6.1263 -0.3581 C.ar 1 UNK 0.1288 23 C18 4.0643 -5.3503 0.6320 C.ar 1 UNK -0.0116 24 O2 4.8765 -7.4486 -0.1418 O.3 1 UNK -0.4560 25 C19 4.4116 -7.9949 1.0123 C.ar 1 UNK 0.1284 26 C20 3.1273 -8.5173 1.0659 C.ar 1 UNK -0.0193 27 C21 2.6571 -9.0721 2.2404 C.ar 1 UNK -0.0583 28 C22 3.4650 -9.1067 3.3620 C.ar 1 UNK -0.0615 29 C23 4.7451 -8.5864 3.3114 C.ar 1 UNK -0.0583 30 C24 5.2225 -8.0365 2.1375 C.ar 1 UNK -0.0193 31 H 3.5496 3.2035 1.1250 H 1 UNK 0.0233 32 H1 5.1398 2.5482 1.4332 H 1 UNK 0.0233 33 H2 4.0828 2.9407 2.7681 H 1 UNK 0.0233 34 H3 2.5302 1.1694 2.0595 H 1 UNK 0.0306 35 H4 4.6212 0.5974 -0.0391 H 1 UNK 0.0233 36 H5 3.0310 1.2527 -0.3473 H 1 UNK 0.0233 37 H6 3.2016 -0.3744 0.2661 H 1 UNK 0.0233 38 H7 5.3836 0.2215 2.3103 H 1 UNK 0.0465 39 H8 2.2251 0.5995 4.2192 H 1 UNK 0.0621 40 H9 2.1333 1.4419 6.4798 H 1 UNK 0.0632 41 H10 6.2917 1.9021 6.4755 H 1 UNK 0.0632 42 H11 6.3835 1.0422 4.2214 H 1 UNK 0.0621 43 H12 3.3765 -3.6043 2.4377 H 1 UNK 0.0948 44 H13 4.0167 -2.4303 -0.9632 H 1 UNK 0.0622 45 H14 5.0454 -3.7736 -2.6838 H 1 UNK 0.0619 46 H15 5.4487 -6.1228 -2.3037 H 1 UNK 0.0654 47 H16 3.8038 -5.7759 1.5353 H 1 UNK 0.0658 48 H17 2.5239 -8.4914 0.2291 H 1 UNK 0.0654 49 H18 1.7021 -9.4611 2.2807 H 1 UNK 0.0619 50 H19 3.1119 -9.5216 4.2385 H 1 UNK 0.0618 51 H20 5.3444 -8.6089 4.1513 H 1 UNK 0.0619 52 H21 6.1813 -7.6570 2.0974 H 1 UNK 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 FDBD02045 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.0278 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0053 3 C2 -1.4369 -0.5674 -0.0952 C.3 1 UNK 0.0053 4 C3 -2.4572 0.5712 -0.1543 C.3 1 UNK 0.0278 5 Cl -4.1247 -0.1138 -0.1187 Cl 1 UNK -0.1250 6 C4 -1.4304 -1.3690 -1.4357 C.3 1 UNK 0.1201 7 C5 -1.2590 -0.2919 -2.5138 C.2 1 UNK 0.0585 8 C6 -0.0313 0.1887 -2.4309 C.2 1 UNK 0.0585 9 C7 0.6959 -0.5366 -1.2920 C.3 1 UNK 0.1201 10 C8 0.0284 -1.9556 -1.4087 C.3 1 UNK 0.1663 11 Cl1 0.3326 -2.9832 0.0413 Cl 1 UNK -0.0964 12 Cl2 0.4620 -2.7988 -2.9423 Cl 1 UNK -0.0964 13 Cl3 2.4973 -0.4645 -1.3196 Cl 1 UNK -0.1086 14 Cl4 0.6442 1.4294 -3.4399 Cl 1 UNK -0.0851 15 Cl5 -2.4718 0.2103 -3.6498 Cl 1 UNK -0.0851 16 Cl6 -2.7727 -2.5505 -1.6659 Cl 1 UNK -0.1086 17 Cl7 1.6728 2.1498 -0.0024 Cl 1 UNK -0.1250 18 H -0.5195 1.8709 0.8907 H 1 UNK 0.0433 19 H1 -0.5362 1.8803 -0.8564 H 1 UNK 0.0433 20 H2 0.5062 -0.3024 0.8974 H 1 UNK 0.0337 21 H3 -1.7064 -1.1686 0.7479 H 1 UNK 0.0337 22 H4 -2.3192 1.1272 -1.0580 H 1 UNK 0.0433 23 H5 -2.3192 1.2179 0.6869 H 1 UNK 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 FDBD02323 83 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5854 1.3083 -0.8831 C.3 1 UNK -0.0588 2 C1 0.5292 -0.2033 -0.6993 C.3 1 UNK -0.0191 3 C2 -0.8905 -0.6842 -1.0358 C.3 1 UNK -0.0435 4 C3 -1.8882 -0.0771 -0.0537 C.3 1 UNK -0.0145 5 C4 -1.5849 -0.5529 1.3611 C.3 1 UNK 0.1118 6 C5 -0.1549 -0.2162 1.7845 C.3 1 UNK 0.0424 7 C6 -0.0640 1.2550 2.1878 C.3 1 UNK -0.0528 8 C7 0.1273 -1.0519 3.0586 C.3 1 UNK 0.1015 9 O -0.8231 -0.6901 4.0951 O.3 1 UNK -0.4638 10 C8 -0.7141 -1.3277 5.2712 C.2 1 UNK 0.3102 11 O1 0.1468 -2.1606 5.4295 O.2 1 UNK -0.2505 12 C9 -1.6656 -1.0047 6.3944 C.3 1 UNK 0.0565 13 C10 -2.6756 -2.0814 6.7963 C.3 1 UNK -0.0394 14 C11 -1.4898 -1.7656 7.7100 C.3 1 UNK -0.0394 15 C12 0.8606 -0.6057 0.7367 C.3 1 UNK -0.0208 16 C13 2.2759 -0.1379 1.0743 C.3 1 UNK -0.0190 17 C14 3.2604 -0.9206 0.2000 C.3 1 UNK 0.0952 18 C15 2.9772 -0.6995 -1.2887 C.3 1 UNK 0.1394 19 C16 3.5124 0.6569 -1.7354 C.3 1 UNK -0.0221 20 C17 1.5103 -0.9318 -1.6131 C.3 1 UNK 0.0372 21 C18 1.2177 -0.7593 -3.0939 C.3 1 UNK 0.0975 22 C19 2.3094 -1.4142 -3.9080 C.ar 1 UNK 0.0980 23 C20 3.4815 -1.8445 -3.3215 C.ar 1 UNK 0.1427 24 C21 4.4620 -2.4360 -4.1468 C.ar 1 UNK 0.0769 25 C22 4.2273 -2.5651 -5.4789 C.ar 1 UNK 0.2758 26 C23 5.2651 -3.1777 -6.3326 C.ar 1 UNK 0.0885 27 C24 5.0601 -3.3217 -7.7108 C.ar 1 UNK -0.0430 28 C25 6.0638 -3.9015 -8.4658 C.ar 1 UNK -0.0427 29 C26 7.2269 -4.3168 -7.8419 C.ar 1 UNK 0.0276 30 N 7.3926 -4.1690 -6.5415 N.ar 1 UNK -0.2624 31 C27 6.4695 -3.6180 -5.7808 C.ar 1 UNK 0.0434 32 O2 3.0821 -2.1544 -6.0424 O.2 1 UNK -0.5605 33 C28 2.1332 -1.5860 -5.2851 C.ar 1 UNK 0.1829 34 O3 1.0962 -1.2151 -5.8097 O.co2 1 UNK -0.7555 35 O4 3.7197 -1.7203 -1.9996 O.2 1 UNK -0.4821 36 O5 1.1052 0.6004 -3.4982 O.3 1 UNK -0.3864 37 O6 4.5923 -0.4905 0.4944 O.3 1 UNK -0.3878 38 O7 -2.5153 0.0703 2.2905 O.3 1 UNK -0.4605 39 C29 -3.6623 -0.5829 2.5345 C.2 1 UNK 0.3105 40 O8 -3.8833 -1.6393 1.9913 O.2 1 UNK -0.2505 41 C30 -4.6744 0.0014 3.4860 C.3 1 UNK 0.0565 42 C31 -5.9964 0.4956 2.8952 C.3 1 UNK -0.0394 43 C32 -5.9617 -0.7911 3.7222 C.3 1 UNK -0.0394 44 H 1.5695 1.6593 -0.6522 H 1 UNK 0.0235 45 H1 -0.1219 1.7737 -0.2289 H 1 UNK 0.0235 46 H2 0.3481 1.5533 -1.8973 H 1 UNK 0.0235 47 H3 -0.9295 -1.7513 -0.9677 H 1 UNK 0.0272 48 H4 -1.1414 -0.3769 -2.0296 H 1 UNK 0.0272 49 H5 -2.8788 -0.3784 -0.3238 H 1 UNK 0.0301 50 H6 -1.8099 0.9894 -0.0890 H 1 UNK 0.0301 51 H7 -1.6922 -1.6174 1.3758 H 1 UNK 0.0740 52 H8 -0.8054 1.4680 2.9293 H 1 UNK 0.0237 53 H9 -0.2310 1.8712 1.3291 H 1 UNK 0.0237 54 H10 0.9080 1.4559 2.5874 H 1 UNK 0.0237 55 H11 1.1214 -0.8546 3.4016 H 1 UNK 0.0704 56 H12 0.0284 -2.0928 2.8316 H 1 UNK 0.0704 57 H13 -1.7284 0.0274 6.1193 H 1 UNK 0.0413 58 H14 -2.7088 -3.0091 6.2642 H 1 UNK 0.0273 59 H15 -3.7380 -2.1140 6.9194 H 1 UNK 0.0273 60 H16 -1.6511 -1.2663 8.6425 H 1 UNK 0.0273 61 H17 -0.7024 -2.3388 8.1531 H 1 UNK 0.0273 62 H18 0.8132 -1.6742 0.7694 H 1 UNK 0.0314 63 H19 2.4820 -0.3241 2.1076 H 1 UNK 0.0294 64 H20 2.3719 0.9117 0.8900 H 1 UNK 0.0294 65 H21 3.1475 -1.9631 0.4131 H 1 UNK 0.0633 66 H22 4.5458 0.7376 -1.4700 H 1 UNK 0.0269 67 H23 2.9585 1.4352 -1.2533 H 1 UNK 0.0269 68 H24 3.4083 0.7496 -2.7963 H 1 UNK 0.0269 69 H25 1.3310 -1.9624 -1.3880 H 1 UNK 0.0374 70 H26 0.2689 -1.2230 -3.2662 H 1 UNK 0.0651 71 H27 5.3510 -2.7681 -3.7413 H 1 UNK 0.0746 72 H28 4.1829 -3.0034 -8.1515 H 1 UNK 0.0627 73 H29 5.9463 -4.0230 -9.4839 H 1 UNK 0.0633 74 H30 7.9772 -4.7493 -8.4031 H 1 UNK 0.0829 75 H31 6.6379 -3.5108 -4.7683 H 1 UNK 0.0838 76 H32 2.9454 -2.2644 -6.9628 H 1 UNK 0.5623 77 H33 1.9518 1.0515 -3.3546 H 1 UNK 0.2103 78 H34 4.6780 0.4551 0.2961 H 1 UNK 0.2099 79 H35 -3.9206 0.4263 4.1154 H 1 UNK 0.0413 80 H36 -6.1612 0.4484 1.8390 H 1 UNK 0.0273 81 H37 -6.5508 1.4096 2.9409 H 1 UNK 0.0273 82 H38 -6.4052 -0.8135 4.6957 H 1 UNK 0.0273 83 H39 -6.2675 -1.8035 3.5596 H 1 UNK 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 ar 30 22 23 ar 31 23 24 ar 32 23 35 2 33 24 25 ar 34 25 26 1 35 25 32 ar 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 ar 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 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-0.5503 H 1 UNK 0.0308 18 H3 0.0769 -1.7124 1.1592 H 1 UNK 0.0671 19 H4 0.5756 -0.5272 5.5766 H 1 UNK 0.0659 20 H5 -0.1928 0.8501 4.8244 H 1 UNK 0.0659 21 H6 1.5300 0.6113 4.6566 H 1 UNK 0.0659 22 H7 -1.7432 -3.8394 -4.1594 H 1 UNK 0.0530 23 H8 -2.9133 -3.3903 -2.9419 H 1 UNK 0.0530 24 H9 -1.6291 -4.5083 -2.5493 H 1 UNK 0.0530 25 H10 1.0453 -4.3835 0.3907 H 1 UNK 0.0530 26 H11 1.6092 -2.8813 -0.3010 H 1 UNK 0.0530 27 H12 0.9584 -4.1297 -1.3359 H 1 UNK 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 FDBD02297 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6038 -7.7376 6.7091 C.3 1 UNK -0.0341 2 C1 -2.0087 -7.2446 5.4153 C.ar 1 UNK 0.0256 3 C2 -1.2557 -6.0836 5.3980 C.ar 1 UNK 0.1646 4 C3 -0.7078 -5.6304 4.2078 C.ar 1 UNK 0.1680 5 C4 -0.9139 -6.3389 3.0371 C.ar 1 UNK 0.0657 6 C5 -0.3184 -5.8462 1.7434 C.3 1 UNK 0.1230 7 O 1.0049 -6.4185 1.5707 O.3 1 UNK -0.4595 8 C6 1.6762 -6.0774 0.4596 C.2 1 UNK 0.3116 9 O1 1.1747 -5.3254 -0.3423 O.2 1 UNK -0.2505 10 C7 3.0553 -6.6322 0.2121 C.3 1 UNK 0.0689 11 C8 3.3363 -7.2388 -1.1641 C.3 1 UNK -0.0019 12 C9 2.2129 -7.2352 -2.1686 C.2 1 UNK -0.0567 13 C10 2.4435 -7.5850 -3.4115 C.2 1 UNK 0.1170 14 C11 1.3201 -7.5815 -4.4160 C.3 1 UNK 0.4275 15 F 0.1371 -7.1723 -3.7912 F 1 UNK -0.1651 16 F1 1.6276 -6.6981 -5.4564 F 1 UNK -0.1651 17 F2 1.1527 -8.8706 -4.9330 F 1 UNK -0.1651 18 Cl 4.0427 -8.0522 -3.8994 Cl 1 UNK -0.0794 19 C12 3.1896 -8.1485 0.0583 C.3 1 UNK -0.0144 20 C13 4.4582 -8.8048 0.6068 C.3 1 UNK -0.0585 21 C14 1.9134 -8.9855 0.1669 C.3 1 UNK -0.0585 22 C15 -1.6665 -7.5001 3.0544 C.ar 1 UNK 0.1680 23 C16 -2.2104 -7.9560 4.2455 C.ar 1 UNK 0.1646 24 F3 -2.9448 -9.0898 4.2625 F 1 UNK -0.2021 25 F4 -1.8677 -8.1918 1.9115 F 1 UNK -0.2020 26 F5 0.0269 -4.4967 4.1909 F 1 UNK -0.2020 27 F6 -1.0548 -5.3917 6.5408 F 1 UNK -0.2021 28 H -3.1485 -8.6410 6.5298 H 1 UNK 0.0279 29 H1 -3.2652 -6.9947 7.1034 H 1 UNK 0.0279 30 H2 -1.8203 -7.9272 7.4127 H 1 UNK 0.0279 31 H3 -0.2450 -4.7790 1.7682 H 1 UNK 0.0750 32 H4 -0.9441 -6.1418 0.9273 H 1 UNK 0.0750 33 H5 3.5248 -5.8887 0.8217 H 1 UNK 0.0425 34 H6 4.0838 -7.0963 -1.9163 H 1 UNK 0.0357 35 H7 1.2622 -6.9575 -1.8786 H 1 UNK 0.0589 36 H8 5.2866 -8.1391 0.4823 H 1 UNK 0.0235 37 H9 4.6480 -9.7137 0.0751 H 1 UNK 0.0235 38 H10 4.3272 -9.0206 1.6466 H 1 UNK 0.0235 39 H11 1.0912 -8.4370 -0.2429 H 1 UNK 0.0235 40 H12 1.7178 -9.2059 1.1955 H 1 UNK 0.0235 41 H13 2.0387 -9.8990 -0.3760 H 1 UNK 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 FDBD02285 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1958 -3.2468 -0.8449 C.3 1 UNK -0.0585 2 C1 0.7012 -4.5766 -0.2820 C.3 1 UNK -0.0143 3 C2 -0.1672 -5.7974 -0.5926 C.3 1 UNK -0.0585 4 C3 2.2154 -4.7851 -0.2140 C.3 1 UNK -0.0011 5 C4 2.7378 -6.1773 -0.4589 C.2 1 UNK -0.0499 6 C5 3.5675 -6.4021 -1.4518 C.2 1 UNK 0.1029 7 Cl 4.0624 -5.0955 -2.4822 Cl 1 UNK -0.0708 8 Cl1 4.1693 -8.0058 -1.7339 Cl 1 UNK -0.0708 9 C6 1.4179 -4.5449 1.0694 C.3 1 UNK 0.0689 10 C7 1.5723 -3.2064 1.7444 C.2 1 UNK 0.3116 11 O 1.1378 -2.2101 1.2169 O.2 1 UNK -0.2505 12 O1 2.1927 -3.1211 2.9317 O.3 1 UNK -0.4596 13 C8 2.3052 -1.7999 3.5232 C.3 1 UNK 0.1176 14 C9 3.0250 -1.9002 4.8434 C.ar 1 UNK -0.0068 15 C10 2.3080 -2.1128 6.0067 C.ar 1 UNK -0.0551 16 C11 2.9653 -2.2058 7.2194 C.ar 1 UNK -0.0579 17 C12 4.3407 -2.0859 7.2721 C.ar 1 UNK -0.0193 18 C13 5.0623 -1.8726 6.1065 C.ar 1 UNK 0.1288 19 C14 4.4006 -1.7853 4.8898 C.ar 1 UNK -0.0129 20 O2 6.4151 -1.7543 6.1556 O.3 1 UNK -0.4560 21 C15 7.0699 -1.4387 5.0075 C.ar 1 UNK 0.1284 22 C16 7.2705 -0.1092 4.6648 C.ar 1 UNK -0.0193 23 C17 7.9364 0.2089 3.4971 C.ar 1 UNK -0.0583 24 C18 8.4026 -0.7962 2.6699 C.ar 1 UNK -0.0615 25 C19 8.2037 -2.1219 3.0089 C.ar 1 UNK -0.0583 26 C20 7.5442 -2.4454 4.1787 C.ar 1 UNK -0.0193 27 H -0.8741 -3.2382 -0.8335 H 1 UNK 0.0235 28 H1 0.5427 -3.1302 -1.8504 H 1 UNK 0.0235 29 H2 0.5654 -2.4419 -0.2445 H 1 UNK 0.0235 30 H3 -1.1971 -5.5077 -0.6089 H 1 UNK 0.0235 31 H4 -0.0181 -6.5422 0.1610 H 1 UNK 0.0235 32 H5 0.1063 -6.1961 -1.5471 H 1 UNK 0.0235 33 H6 3.0645 -4.3252 -0.6749 H 1 UNK 0.0357 34 H7 2.4436 -6.9540 0.1536 H 1 UNK 0.0598 35 H8 1.3047 -5.0631 1.9987 H 1 UNK 0.0425 36 H9 1.3273 -1.3949 3.6800 H 1 UNK 0.0749 37 H10 2.8549 -1.1601 2.8649 H 1 UNK 0.0749 38 H11 1.2806 -2.2022 5.9695 H 1 UNK 0.0621 39 H12 2.4281 -2.3649 8.0861 H 1 UNK 0.0619 40 H13 4.8308 -2.1549 8.1777 H 1 UNK 0.0654 41 H14 4.9359 -1.6347 4.0204 H 1 UNK 0.0658 42 H15 6.9225 0.6413 5.2818 H 1 UNK 0.0654 43 H16 8.0861 1.1976 3.2419 H 1 UNK 0.0619 44 H17 8.8999 -0.5565 1.7980 H 1 UNK 0.0618 45 H18 8.5483 -2.8703 2.3874 H 1 UNK 0.0619 46 H19 7.4044 -3.4350 4.4360 H 1 UNK 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 FDBD02215 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0456 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3127 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3254 4 O1 2.1159 -0.5289 -1.2736 O.2 1 UNK -0.2609 5 N 0.5065 -2.5060 -0.8447 N.3 1 UNK -0.2508 6 S -0.2764 -0.4149 -3.0172 S.3 1 UNK -0.0575 7 C1 0.6081 -1.4639 -4.2037 C.3 1 UNK -0.0081 8 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 9 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 10 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 11 H3 0.9656 -2.7227 0.0400 H 1 UNK 0.1284 12 H4 0.9347 -3.0517 -1.5926 H 1 UNK 0.1284 13 H5 0.2024 -1.3155 -5.1826 H 1 UNK 0.0346 14 H6 0.4975 -2.4907 -3.9237 H 1 UNK 0.0346 15 H7 1.6461 -1.2043 -4.2046 H 1 UNK 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 FDBD02162 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.6698 -5.2684 2.6155 C.3 1 UNK -0.0411 2 C1 -1.5195 -4.6562 1.2214 C.3 1 UNK 0.0525 3 O -1.6923 -3.2400 1.3018 O.3 1 UNK -0.3235 4 P -1.7366 -2.2869 0.0050 P.3 1 UNK 0.2348 5 S -3.3625 -2.5132 -0.8769 S.2 1 UNK 0.0033 6 O1 -1.5834 -0.7509 0.4624 O.3 1 UNK -0.3235 7 C2 -1.8902 0.3507 -0.3946 C.3 1 UNK 0.0525 8 C3 -1.6349 1.6627 0.3499 C.3 1 UNK -0.0411 9 S1 -0.1469 -2.7971 -1.3016 S.3 1 UNK -0.0016 10 C4 1.3258 -2.3035 -0.3646 C.3 1 UNK 0.2281 11 N 1.5858 -3.2865 0.6901 N.am 1 UNK -0.0001 12 C5 1.1673 -3.0923 1.9552 C.2 1 UNK 0.4793 13 O2 0.5505 -2.1391 2.3979 O.2 1 UNK -0.2045 14 S2 1.7139 -4.5332 2.8339 S.3 1 UNK 0.0905 15 C6 2.4655 -5.2812 1.4129 C.2 1 UNK 0.3283 16 N1 2.2648 -4.4565 0.4351 N.2 1 UNK 0.0463 17 O3 3.1116 -6.4723 1.3599 O.2 1 UNK -0.4649 18 C7 3.6388 -6.8686 0.0922 C.3 1 UNK 0.0969 19 C8 5.0709 -6.3490 -0.0495 C.3 1 UNK -0.0280 20 C9 3.6381 -8.3954 -0.0056 C.3 1 UNK -0.0280 21 H -1.5404 -6.3288 2.5552 H 1 UNK 0.0252 22 H1 -2.6447 -5.0492 2.9981 H 1 UNK 0.0252 23 H2 -0.9294 -4.8553 3.2682 H 1 UNK 0.0252 24 H3 -2.2599 -5.0694 0.5687 H 1 UNK 0.0561 25 H4 -0.5445 -4.8754 0.8389 H 1 UNK 0.0561 26 H5 -2.9185 0.3003 -0.6860 H 1 UNK 0.0561 27 H6 -1.2701 0.3084 -1.2656 H 1 UNK 0.0561 28 H7 -2.2550 1.7050 1.2209 H 1 UNK 0.0252 29 H8 -1.8646 2.4875 -0.2919 H 1 UNK 0.0252 30 H9 -0.6066 1.7132 0.6413 H 1 UNK 0.0252 31 H10 1.1625 -1.3423 0.0761 H 1 UNK 0.1181 32 H11 2.1679 -2.2556 -1.0230 H 1 UNK 0.1181 33 H12 3.0325 -6.4609 -0.6895 H 1 UNK 0.0728 34 H13 5.6772 -6.7567 0.7322 H 1 UNK 0.0265 35 H14 5.0713 -5.2812 0.0189 H 1 UNK 0.0265 36 H15 5.4657 -6.6458 -0.9987 H 1 UNK 0.0265 37 H16 4.2444 -8.8031 0.7761 H 1 UNK 0.0265 38 H17 4.0329 -8.6922 -0.9548 H 1 UNK 0.0265 39 H18 2.6365 -8.7587 0.0935 H 1 UNK 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 FDBD01938 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK 0.2662 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK -0.0666 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK -0.0666 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK -0.0666 5 Cl3 -0.8663 2.3802 1.4953 Cl 1 UNK -0.0666 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD02058 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3721 1.2024 0.7395 C.3 1 UNK -0.0410 2 C1 -0.2465 -0.2995 0.4762 C.3 1 UNK 0.0573 3 O 0.4622 -0.5111 -0.7465 O.3 1 UNK -0.2773 4 P 0.7779 -1.9762 -1.3348 P.3 1 UNK 0.5331 5 O1 1.5222 -1.8469 -2.6075 O.2 1 UNK -0.2153 6 O2 1.6664 -2.8001 -0.2747 O.3 1 UNK -0.2773 7 C2 2.9952 -2.4202 0.0889 C.3 1 UNK 0.0573 8 C3 3.5476 -3.4139 1.1127 C.3 1 UNK -0.0410 9 O3 -0.6047 -2.7579 -1.5986 O.2 1 UNK -0.4026 10 C4 -1.3581 -2.2268 -2.5974 C.2 1 UNK 0.1473 11 C5 -1.0831 -1.0099 -3.0642 C.2 1 UNK 0.0243 12 Br -2.0573 -0.3166 -4.5291 Br 1 UNK -0.0550 13 C6 -2.4839 -3.0006 -3.1664 C.ar 1 UNK 0.0361 14 C7 -2.5039 -3.3106 -4.5265 C.ar 1 UNK -0.0483 15 C8 -3.5555 -4.0325 -5.0515 C.ar 1 UNK -0.0426 16 C9 -4.5908 -4.4498 -4.2316 C.ar 1 UNK 0.0424 17 C10 -4.5775 -4.1452 -2.8815 C.ar 1 UNK -0.0243 18 C11 -3.5272 -3.4280 -2.3433 C.ar 1 UNK 0.0530 19 Cl -3.5111 -3.0469 -0.6497 Cl 1 UNK -0.0828 20 Cl1 -5.9107 -5.3579 -4.9001 Cl 1 UNK -0.0835 21 H -0.9028 1.3608 1.6550 H 1 UNK 0.0252 22 H1 -0.9054 1.6624 -0.0661 H 1 UNK 0.0252 23 H2 0.6040 1.6344 0.8137 H 1 UNK 0.0252 24 H3 -1.2226 -0.7315 0.4020 H 1 UNK 0.0563 25 H4 0.2868 -0.7595 1.2818 H 1 UNK 0.0563 26 H5 2.9815 -1.4390 0.5156 H 1 UNK 0.0563 27 H6 3.6175 -2.4219 -0.7815 H 1 UNK 0.0563 28 H7 2.9253 -3.4122 1.9831 H 1 UNK 0.0252 29 H8 4.5425 -3.1295 1.3850 H 1 UNK 0.0252 30 H9 3.5613 -4.3950 0.6860 H 1 UNK 0.0252 31 H10 -0.3383 -0.4455 -2.6263 H 1 UNK 0.0733 32 H11 -1.7332 -3.0003 -5.1387 H 1 UNK 0.0625 33 H12 -3.5709 -4.2622 -6.0575 H 1 UNK 0.0632 34 H13 -5.3538 -4.4546 -2.2760 H 1 UNK 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 FDBD01887 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.1107 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK -0.1063 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK 0.0123 11 C5 0.0303 -3.5469 -2.1054 C.3 1 UNK 0.0441 12 C6 0.0539 -4.9327 -1.6095 C.1 1 UNK 0.0633 13 N2 0.0721 -6.0022 -1.2269 N.1 1 UNK -0.1965 14 H 1.0042 1.8801 0.0026 H 1 UNK 0.0299 15 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0299 16 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0299 17 H3 0.0346 0.7812 4.5615 H 1 UNK 0.1517 18 H4 -0.8113 -1.6325 5.7595 H 1 UNK 0.0427 19 H5 0.9684 -1.6083 5.7426 H 1 UNK 0.0427 20 H6 0.0690 -0.3322 6.5976 H 1 UNK 0.0427 21 H7 0.9263 -2.7376 -0.3213 H 1 UNK 0.0390 22 H8 -0.8534 -2.7618 -0.3044 H 1 UNK 0.0390 23 H9 -0.8676 -3.3901 -2.7031 H 1 UNK 0.0426 24 H10 0.9122 -3.3659 -2.7200 H 1 UNK 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 FDBD01855 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0607 1.9660 0.1313 C.3 1 UNK -0.0468 2 C1 0.1456 0.4641 0.0409 C.2 1 UNK -0.0907 3 C2 0.7395 -0.2166 0.9896 C.2 1 UNK -0.0838 4 C3 1.3378 0.5021 2.1713 C.3 1 UNK -0.0061 5 C4 0.7652 -0.0630 3.4456 C.2 1 UNK 0.0013 6 C5 1.3514 -1.0119 4.1614 C.2 1 UNK -0.0255 7 C6 2.6656 -1.6621 3.8133 C.3 1 UNK -0.0397 8 C7 0.5197 -1.3498 5.3733 C.3 1 UNK 0.1315 9 C8 -0.7140 -0.4331 5.2959 C.3 1 UNK 0.0512 10 C9 -0.4945 0.3761 4.0355 C.2 1 UNK 0.1634 11 O -1.2352 1.2289 3.5926 O.2 1 UNK -0.2922 12 O1 1.2701 -1.0830 6.5875 O.3 1 UNK -0.4562 13 C10 0.9925 -1.8470 7.6557 C.2 1 UNK 0.3119 14 O2 0.1504 -2.7100 7.5787 O.2 1 UNK -0.2505 15 C11 1.7312 -1.6282 8.9509 C.3 1 UNK 0.0688 16 C12 1.0057 -1.9917 10.2480 C.3 1 UNK -0.0033 17 C13 1.8340 -2.5540 11.3744 C.2 1 UNK -0.0809 18 C14 1.2469 -3.0380 12.4408 C.2 1 UNK -0.0793 19 C15 -0.2567 -3.0326 12.5411 C.3 1 UNK -0.0440 20 C16 2.0752 -3.6002 13.5673 C.3 1 UNK -0.0440 21 C17 1.2211 -0.5223 9.8770 C.3 1 UNK -0.0144 22 C18 2.2608 0.2636 10.6785 C.3 1 UNK -0.0585 23 C19 -0.0002 0.2766 9.4176 C.3 1 UNK -0.0585 24 H -0.4547 2.3463 -0.7258 H 1 UNK 0.0272 25 H1 1.0478 2.3776 0.1657 H 1 UNK 0.0272 26 H2 -0.4713 2.2404 1.0182 H 1 UNK 0.0272 27 H3 -0.2641 -0.0281 -0.7683 H 1 UNK 0.0566 28 H4 0.7976 -1.2451 0.9277 H 1 UNK 0.0572 29 H5 1.1073 1.5451 2.1085 H 1 UNK 0.0357 30 H6 2.3997 0.3706 2.1684 H 1 UNK 0.0357 31 H7 3.0436 -1.2391 2.9060 H 1 UNK 0.0276 32 H8 2.5196 -2.7140 3.6827 H 1 UNK 0.0276 33 H9 3.3668 -1.4948 4.6040 H 1 UNK 0.0276 34 H10 0.2450 -2.3838 5.3915 H 1 UNK 0.0786 35 H11 -0.7670 0.2055 6.1528 H 1 UNK 0.0385 36 H12 -1.6325 -0.9816 5.2769 H 1 UNK 0.0385 37 H13 2.6777 -1.8762 8.5179 H 1 UNK 0.0425 38 H14 0.1565 -2.5928 10.4979 H 1 UNK 0.0356 39 H15 2.8637 -2.5578 11.3057 H 1 UNK 0.0575 40 H16 -0.6717 -2.5989 11.6553 H 1 UNK 0.0274 41 H17 -0.5553 -2.4583 13.3931 H 1 UNK 0.0274 42 H18 -0.6108 -4.0368 12.6461 H 1 UNK 0.0274 43 H19 3.1134 -3.5202 13.3210 H 1 UNK 0.0274 44 H20 1.8224 -4.6291 13.7168 H 1 UNK 0.0274 45 H21 1.8779 -3.0505 14.4639 H 1 UNK 0.0274 46 H22 3.0679 -0.3850 10.9483 H 1 UNK 0.0235 47 H23 1.8065 0.6553 11.5645 H 1 UNK 0.0235 48 H24 2.6351 1.0701 10.0831 H 1 UNK 0.0235 49 H25 -0.6596 -0.3635 8.8696 H 1 UNK 0.0235 50 H26 0.3167 1.0834 8.7903 H 1 UNK 0.0235 51 H27 -0.5118 0.6687 10.2717 H 1 UNK 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 FDBD02006 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0307 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0870 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.4885 4 C2 -1.4984 -1.8487 0.0064 C.ar 1 UNK 0.1654 5 C3 -0.3839 -2.6752 -0.0029 C.ar 1 UNK 0.0261 6 C4 -0.5453 -4.0472 -0.0088 C.ar 1 UNK 0.1325 7 C5 -1.8349 -4.5985 -0.0054 C.ar 1 UNK 0.0202 8 C6 -1.9703 -6.0708 -0.0122 C.2 1 UNK -0.0512 9 C7 -0.9039 -6.7998 0.3113 C.2 1 UNK -0.0409 10 C8 0.3882 -6.1214 0.6828 C.3 1 UNK 0.1235 11 C9 0.4023 -5.8530 2.1890 C.3 1 UNK -0.0215 12 C10 1.5603 -7.0363 0.3224 C.3 1 UNK -0.0215 13 O1 0.5247 -4.8841 -0.0174 O.3 1 UNK -0.4815 14 C11 -2.9509 -3.7677 0.0036 C.ar 1 UNK -0.0057 15 C12 -2.7799 -2.3943 0.0157 C.ar 1 UNK 0.1623 16 O2 -3.8664 -1.5751 0.0250 O.3 1 UNK -0.4914 17 C13 -5.1510 -2.2011 0.0215 C.3 1 UNK 0.0790 18 H 0.9851 1.8962 0.0028 H 1 UNK 0.0262 19 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0262 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0262 21 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0694 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0694 23 H5 0.5635 -2.2659 -0.0054 H 1 UNK 0.0692 24 H6 -2.8654 -6.5205 -0.2605 H 1 UNK 0.0623 25 H7 -0.9630 -7.8301 0.3074 H 1 UNK 0.0611 26 H8 0.3002 -6.7780 2.7171 H 1 UNK 0.0271 27 H9 -0.4106 -5.2054 2.4435 H 1 UNK 0.0271 28 H10 1.3271 -5.3879 2.4598 H 1 UNK 0.0271 29 H11 1.4619 -7.9648 0.8451 H 1 UNK 0.0271 30 H12 2.4795 -6.5653 0.6020 H 1 UNK 0.0271 31 H13 1.5593 -7.2187 -0.7319 H 1 UNK 0.0271 32 H14 -3.9000 -4.1729 0.0013 H 1 UNK 0.0662 33 H15 -5.9135 -1.4505 0.0296 H 1 UNK 0.0660 34 H16 -5.2492 -2.8187 0.8897 H 1 UNK 0.0660 35 H17 -5.2522 -2.8028 -0.8575 H 1 UNK 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 FDBD02062 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0489 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2803 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.5321 4 O1 0.5271 -2.3081 -0.8849 O.2 1 UNK -0.2153 5 O2 -0.0469 -0.5233 -2.5749 O.3 1 UNK -0.2803 6 C1 -1.4173 -0.8321 -2.8366 C.3 1 UNK 0.0489 7 O3 2.2423 -0.4993 -1.2820 O.2 1 UNK -0.4092 8 C2 2.9657 -0.8517 -0.1875 C.2 1 UNK 0.1256 9 C3 4.2605 -0.6067 -0.1463 C.2 1 UNK 0.1411 10 Cl 5.0409 0.1663 -1.4906 Cl 1 UNK -0.0673 11 Cl1 5.1851 -1.0570 1.2523 Cl 1 UNK -0.0673 12 H -0.5181 1.7698 0.8903 H 1 UNK 0.0530 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0530 14 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0530 15 H3 -1.6725 -0.5120 -3.8252 H 1 UNK 0.0530 16 H4 -2.0386 -0.3272 -2.1267 H 1 UNK 0.0530 17 H5 -1.5670 -1.8883 -2.7539 H 1 UNK 0.0530 18 H6 2.5018 -1.3112 0.6117 H 1 UNK 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 FDBD01880 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0351 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1197 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0351 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK 0.0713 5 N -2.3955 0.2925 0.0265 N.2 1 UNK -0.0833 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK 0.0033 11 S 0.8511 -0.5891 -1.4904 S.O2 1 UNK -0.0237 12 O2 0.9731 -2.0029 -1.4171 O.2 1 UNK -0.1738 13 O3 0.2267 -0.0045 -2.6251 O.2 1 UNK -0.1738 14 C6 2.4989 0.1441 -1.2958 C.3 1 UNK 0.0554 15 H 1.0039 1.9031 0.0027 H 1 UNK 0.0254 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK 0.0254 17 H2 -0.5289 1.8773 0.9072 H 1 UNK 0.0254 18 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0254 19 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0254 20 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0254 21 H6 -1.5947 -1.5901 0.0087 H 1 UNK 0.0838 22 H7 -6.0279 -0.5610 0.0566 H 1 UNK 0.1517 23 H8 -6.7990 1.9986 0.9677 H 1 UNK 0.0427 24 H9 -6.8160 2.0082 -0.8121 H 1 UNK 0.0427 25 H10 -7.8538 0.8715 0.0817 H 1 UNK 0.0427 26 H11 2.9527 -0.2214 -0.3746 H 1 UNK 0.0464 27 H12 3.1235 -0.1355 -2.1443 H 1 UNK 0.0464 28 H13 2.4107 1.2296 -1.2517 H 1 UNK 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 FDBD02135 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7227 -4.7375 -1.6918 C.3 1 UNK -0.0411 2 C1 1.4361 -4.3256 -0.9735 C.3 1 UNK 0.0525 3 O 1.2550 -5.1423 0.1850 O.3 1 UNK -0.3236 4 P -0.0664 -5.0817 1.1027 P.3 1 UNK 0.2297 5 S -1.4715 -5.9357 0.2256 S.2 1 UNK 0.0032 6 O1 0.2193 -5.8204 2.5044 O.3 1 UNK -0.3236 7 C2 -0.8198 -6.2119 3.4039 C.3 1 UNK 0.0525 8 C3 -0.2043 -6.8842 4.6327 C.3 1 UNK -0.0411 9 S1 -0.5843 -3.0578 1.4632 S.3 1 UNK -0.0657 10 C4 -1.0200 -2.4477 -0.1886 C.3 1 UNK 0.0405 11 C5 -2.3990 -2.9703 -0.5516 C.3 1 UNK -0.0272 12 C6 -2.7592 -2.4887 -1.9642 C.3 1 UNK -0.0004 13 S2 -3.1164 -0.7114 -1.8540 S.3 1 UNK -0.1248 14 C7 -1.7723 -0.1074 -0.8832 C.ar 1 UNK 0.0122 15 C8 -1.5793 1.2744 -0.8301 C.ar 1 UNK -0.0466 16 C9 -0.5552 1.8121 -0.0822 C.ar 1 UNK -0.0423 17 C10 0.2880 0.9710 0.6234 C.ar 1 UNK 0.0413 18 C11 0.1031 -0.3941 0.5686 C.ar 1 UNK -0.0381 19 C12 -0.9270 -0.9501 -0.1872 C.ar 1 UNK -0.0192 20 Cl 1.5781 1.6348 1.5767 Cl 1 UNK -0.0835 21 H 2.8583 -4.1260 -2.5593 H 1 UNK 0.0252 22 H1 2.6539 -5.7639 -1.9862 H 1 UNK 0.0252 23 H2 3.5557 -4.6107 -1.0323 H 1 UNK 0.0252 24 H3 0.6031 -4.4524 -1.6330 H 1 UNK 0.0561 25 H4 1.5049 -3.2992 -0.6791 H 1 UNK 0.0561 26 H5 -1.4765 -6.8992 2.9127 H 1 UNK 0.0561 27 H6 -1.3716 -5.3475 3.7092 H 1 UNK 0.0561 28 H7 0.3475 -7.7486 4.3274 H 1 UNK 0.0252 29 H8 -0.9824 -7.1773 5.3062 H 1 UNK 0.0252 30 H9 0.4524 -6.1969 5.1239 H 1 UNK 0.0252 31 H10 -0.3442 -2.8020 -0.9387 H 1 UNK 0.0466 32 H11 -3.1188 -2.6001 0.1482 H 1 UNK 0.0287 33 H12 -2.3997 -4.0399 -0.5228 H 1 UNK 0.0287 34 H13 -3.6203 -3.0138 -2.3216 H 1 UNK 0.0380 35 H14 -1.9533 -2.6717 -2.6439 H 1 UNK 0.0380 36 H15 -2.2101 1.8990 -1.3564 H 1 UNK 0.0629 37 H16 -0.4176 2.8343 -0.0481 H 1 UNK 0.0632 38 H17 0.7378 -1.0140 1.0958 H 1 UNK 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 FDBD02021 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0492 1.3749 -0.0716 C.3 1 UNK 0.0940 2 N -0.2143 0.0520 -0.6433 N.pl3 1 UNK -0.1150 3 C1 -1.3534 -0.5401 -0.4182 C.cat 1 UNK 0.4078 4 N1 -1.6519 -1.7212 -1.0553 N.pl3 1 UNK -0.2737 5 C2 -0.6768 -2.3307 -1.9630 C.3 1 UNK 0.0697 6 C3 -1.2533 -3.6274 -2.5349 C.3 1 UNK 0.0151 7 C4 -0.2365 -4.3106 -3.4895 C.3 1 UNK -0.0217 8 C5 -0.6534 -5.7962 -3.3489 C.3 1 UNK 0.0481 9 O -1.0282 -5.9518 -1.9709 O.3 1 UNK -0.3794 10 C6 -1.4255 -4.6880 -1.4263 C.3 1 UNK 0.0534 11 N2 -2.2565 0.0166 0.4563 N.pl3 1 UNK -0.1049 12 N3 -3.4170 -0.6859 0.8063 N.pl3 1 UNK 0.1832 13 O1 -3.3942 -1.9015 0.8800 O.2 1 UNK -0.0942 14 O2 -4.4488 -0.0811 1.0368 O.2 1 UNK -0.0942 15 H 1.0266 1.7002 -0.3609 H 1 UNK 0.0656 16 H1 -0.0071 1.3200 0.9955 H 1 UNK 0.0656 17 H2 -0.6795 2.0707 -0.4319 H 1 UNK 0.0656 18 H3 -2.5210 -2.1574 -0.9015 H 1 UNK 0.2579 19 H4 0.2234 -2.5467 -1.4265 H 1 UNK 0.0658 20 H5 -0.4616 -1.6529 -2.7625 H 1 UNK 0.0658 21 H6 -2.1704 -3.3489 -3.0106 H 1 UNK 0.0354 22 H7 0.7718 -4.1531 -3.1679 H 1 UNK 0.0292 23 H8 -0.2550 -3.9398 -4.4930 H 1 UNK 0.0292 24 H9 0.1660 -6.4406 -3.5902 H 1 UNK 0.0560 25 H10 -1.4525 -6.0525 -4.0127 H 1 UNK 0.0560 26 H11 -2.4489 -4.7295 -1.1168 H 1 UNK 0.0563 27 H12 -0.8276 -4.4413 -0.5739 H 1 UNK 0.0563 28 H13 -2.0877 0.9089 0.8365 H 1 UNK 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 FDBD01891 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0057 1.6734 -0.5971 C.3 1 UNK -0.0378 2 C1 -0.5775 0.2415 -0.4034 C.ar 1 UNK -0.0260 3 C2 -0.4708 -0.6010 -1.4925 C.ar 1 UNK -0.0145 4 C3 -0.0772 -1.9188 -1.3144 C.ar 1 UNK 0.1336 5 C4 0.2096 -2.3921 -0.0423 C.ar 1 UNK -0.0174 6 C5 0.1040 -1.5512 1.0477 C.ar 1 UNK -0.0369 7 C6 -0.2846 -0.2296 0.8696 C.ar 1 UNK 0.0324 8 N -0.3915 0.6232 1.9732 N.pl3 1 UNK -0.3358 9 C7 -1.3774 0.1160 2.9369 C.3 1 UNK 0.0004 10 C8 0.9158 0.8226 2.6130 C.3 1 UNK 0.0004 11 O 0.0272 -2.7480 -2.3876 O.3 1 UNK -0.4115 12 C9 1.1088 -2.5955 -3.1750 C.2 1 UNK 0.4053 13 O1 1.9833 -1.8123 -2.8611 O.2 1 UNK -0.2260 14 N1 1.2215 -3.3115 -4.3113 N.am 1 UNK -0.2839 15 C10 2.3982 -3.1456 -5.1680 C.3 1 UNK 0.0032 16 H -0.1270 2.2955 -0.7672 H 1 UNK 0.0278 17 H1 -1.6706 1.7404 -1.4582 H 1 UNK 0.0278 18 H2 -1.5292 2.0198 0.2940 H 1 UNK 0.0278 19 H3 -0.6943 -0.2335 -2.4832 H 1 UNK 0.0657 20 H4 0.5154 -3.4187 0.0955 H 1 UNK 0.0655 21 H5 0.3270 -1.9199 2.0380 H 1 UNK 0.0637 22 H6 -1.0706 -0.8701 3.2857 H 1 UNK 0.0428 23 H7 -1.4406 0.7979 3.7850 H 1 UNK 0.0428 24 H8 -2.3525 0.0439 2.4552 H 1 UNK 0.0428 25 H9 1.6077 1.2642 1.8958 H 1 UNK 0.0428 26 H10 0.8039 1.4895 3.4679 H 1 UNK 0.0428 27 H11 1.3056 -0.1379 2.9500 H 1 UNK 0.0428 28 H12 0.5234 -3.9366 -4.5619 H 1 UNK 0.1517 29 H13 2.3127 -3.8020 -6.0339 H 1 UNK 0.0427 30 H14 2.4614 -2.1099 -5.5020 H 1 UNK 0.0427 31 H15 3.2962 -3.4013 -4.6055 H 1 UNK 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 FDBD02119 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0549 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3009 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3833 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0379 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3009 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0549 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.2 1 UNK -0.3150 10 N 0.4195 -1.7309 3.9490 N.2 1 UNK -0.0648 11 C4 0.6677 -1.8180 5.2248 C.2 1 UNK 0.1876 12 C5 1.8898 -2.4114 5.6777 C.1 1 UNK 0.1231 13 N1 2.8593 -2.8820 6.0369 N.1 1 UNK -0.1892 14 C6 -0.3147 -1.3032 6.2076 C.ar 1 UNK 0.0324 15 C7 -0.0494 -1.3898 7.5740 C.ar 1 UNK -0.0504 16 C8 -0.9675 -0.9083 8.4842 C.ar 1 UNK -0.0610 17 C9 -2.1504 -0.3405 8.0446 C.ar 1 UNK -0.0603 18 C10 -2.4203 -0.2513 6.6913 C.ar 1 UNK -0.0427 19 C11 -1.5065 -0.7245 5.7695 C.ar 1 UNK 0.0509 20 Cl -1.8460 -0.6115 4.0708 Cl 1 UNK -0.0828 21 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 31 H10 0.8321 -1.8133 7.9036 H 1 UNK 0.0625 32 H11 -0.7716 -0.9717 9.4955 H 1 UNK 0.0618 33 H12 -2.8340 0.0179 8.7296 H 1 UNK 0.0618 34 H13 -3.3059 0.1695 6.3693 H 1 UNK 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 FDBD02121 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0465 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3039 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK 0.3828 4 S 2.3691 -0.1538 1.5640 S.2 1 UNK 0.0379 5 O1 -0.2255 -0.8605 2.4773 O.3 1 UNK -0.3039 6 C1 -0.3238 0.2710 3.3445 C.3 1 UNK 0.0465 7 O2 0.8820 -2.3948 0.6520 O.2 1 UNK -0.3151 8 N 1.6842 -2.5213 -0.5080 N.2 1 UNK -0.0648 9 C2 1.9081 -3.6980 -1.0198 C.2 1 UNK 0.1862 10 C3 1.3430 -4.8636 -0.4094 C.1 1 UNK 0.1230 11 N1 0.8947 -5.7883 0.0749 N.1 1 UNK -0.1892 12 C4 2.7479 -3.8304 -2.2339 C.ar 1 UNK 0.0141 13 C5 3.3042 -2.6978 -2.8272 C.ar 1 UNK -0.0518 14 C6 4.0850 -2.8274 -3.9575 C.ar 1 UNK -0.0611 15 C7 4.3164 -4.0779 -4.5021 C.ar 1 UNK -0.0617 16 C8 3.7668 -5.2052 -3.9182 C.ar 1 UNK -0.0611 17 C9 2.9893 -5.0888 -2.7841 C.ar 1 UNK -0.0518 18 H -0.5348 1.7793 -0.8570 H 1 UNK 0.0529 19 H1 0.9865 1.7952 0.0023 H 1 UNK 0.0529 20 H2 -0.5182 1.7698 0.8902 H 1 UNK 0.0529 21 H3 -0.9948 0.0477 4.1475 H 1 UNK 0.0529 22 H4 -0.6930 1.1111 2.7942 H 1 UNK 0.0529 23 H5 0.6429 0.5014 3.7411 H 1 UNK 0.0529 24 H6 3.1323 -1.7645 -2.4218 H 1 UNK 0.0624 25 H7 4.4972 -1.9898 -4.3975 H 1 UNK 0.0618 26 H8 4.9013 -4.1702 -5.3473 H 1 UNK 0.0618 27 H9 3.9386 -6.1350 -4.3316 H 1 UNK 0.0618 28 H10 2.5873 -5.9313 -2.3441 H 1 UNK 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 FDBD02259 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0433 -0.2589 3.0935 C.3 1 UNK -0.0440 2 C1 2.0823 -1.5740 2.3586 C.2 1 UNK -0.0793 3 C2 2.5577 -1.6291 1.1392 C.2 1 UNK -0.0809 4 C3 2.9547 -0.3616 0.4272 C.3 1 UNK -0.0033 5 C4 3.5747 -0.4978 -0.9649 C.3 1 UNK 0.0688 6 C5 3.7417 -1.8891 -1.5191 C.2 1 UNK 0.3116 7 O 3.0946 -2.2393 -2.4776 O.2 1 UNK -0.2505 8 O1 4.6093 -2.7394 -0.9481 O.3 1 UNK -0.4595 9 C6 4.7181 -4.0631 -1.5348 C.3 1 UNK 0.1230 10 C7 5.7322 -4.8712 -0.7669 C.ar 1 UNK 0.0657 11 C8 7.0647 -4.8435 -1.1395 C.ar 1 UNK 0.1680 12 C9 7.9977 -5.5865 -0.4327 C.ar 1 UNK 0.1670 13 C10 7.5965 -6.3559 0.6454 C.ar 1 UNK 0.0540 14 C11 8.6106 -7.1635 1.4137 C.3 1 UNK 0.0779 15 O2 9.1398 -6.3733 2.4803 O.3 1 UNK -0.3782 16 C12 10.1159 -7.0492 3.2755 C.3 1 UNK 0.0369 17 C13 6.2640 -6.3832 1.0183 C.ar 1 UNK 0.1670 18 C14 5.3318 -5.6364 0.3144 C.ar 1 UNK 0.1680 19 F 4.0311 -5.6628 0.6787 F 1 UNK -0.2020 20 F1 5.8723 -7.1343 2.0707 F 1 UNK -0.2020 21 F2 9.2985 -5.5598 -0.7967 F 1 UNK -0.2020 22 F3 7.4563 -4.0928 -2.1922 F 1 UNK -0.2020 23 C15 2.1487 0.0351 -0.8113 C.3 1 UNK -0.0144 24 C16 1.0014 -0.8855 -1.2322 C.3 1 UNK -0.0585 25 C17 1.9219 1.5279 -1.0584 C.3 1 UNK -0.0585 26 C18 1.5742 -2.8257 3.0265 C.3 1 UNK -0.0440 27 H 2.4419 0.5116 2.4672 H 1 UNK 0.0274 28 H1 2.6289 -0.3316 3.9861 H 1 UNK 0.0274 29 H2 1.0314 -0.0230 3.3491 H 1 UNK 0.0274 30 H3 2.6604 -2.5405 0.6661 H 1 UNK 0.0575 31 H4 3.2355 0.1276 1.3365 H 1 UNK 0.0356 32 H5 4.4690 -0.1434 -1.4334 H 1 UNK 0.0425 33 H6 5.0294 -3.9766 -2.5549 H 1 UNK 0.0750 34 H7 3.7669 -4.5513 -1.4923 H 1 UNK 0.0750 35 H8 9.4044 -7.4556 0.7584 H 1 UNK 0.0612 36 H9 8.1406 -8.0365 1.8159 H 1 UNK 0.0612 37 H10 10.4616 -6.3948 4.0482 H 1 UNK 0.0524 38 H11 10.9404 -7.3390 2.6581 H 1 UNK 0.0524 39 H12 9.6766 -7.9200 3.7156 H 1 UNK 0.0524 40 H13 1.2615 -1.9008 -1.0170 H 1 UNK 0.0235 41 H14 0.8242 -0.7775 -2.2819 H 1 UNK 0.0235 42 H15 0.1161 -0.6219 -0.6921 H 1 UNK 0.0235 43 H16 2.7791 2.0780 -0.7305 H 1 UNK 0.0235 44 H17 1.0600 1.8526 -0.5139 H 1 UNK 0.0235 45 H18 1.7680 1.6971 -2.1037 H 1 UNK 0.0235 46 H19 1.2276 -2.5892 4.0108 H 1 UNK 0.0274 47 H20 2.3659 -3.5427 3.0899 H 1 UNK 0.0274 48 H21 0.7683 -3.2340 2.4531 H 1 UNK 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 FDBD02110 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4341 0.2806 0.4499 C.3 1 UNK -0.0410 2 C1 -0.1175 -1.2005 0.2329 C.3 1 UNK 0.0549 3 O 0.5021 -1.3733 -1.0431 O.3 1 UNK -0.3005 4 P 0.9716 -2.8079 -1.6029 P.3 1 UNK 0.3917 5 O1 -0.1739 -3.7448 -1.5815 O.2 1 UNK -0.2458 6 O2 1.5045 -2.6463 -3.1136 O.3 1 UNK -0.3005 7 C2 1.8801 -3.7578 -3.9294 C.3 1 UNK 0.0549 8 C3 2.1895 -3.2692 -5.3459 C.3 1 UNK -0.0410 9 S 2.5290 -3.5678 -0.3816 S.3 1 UNK -0.0318 10 C4 2.7909 -5.2357 -1.0450 C.3 1 UNK 0.0811 11 C5 3.7932 -5.9654 -0.1883 C.2 1 UNK 0.2246 12 O3 4.3524 -5.3853 0.7182 O.2 1 UNK -0.2749 13 N 4.0682 -7.2626 -0.4295 N.am 1 UNK -0.2971 14 C6 4.9569 -8.0025 0.4700 C.3 1 UNK 0.1156 15 C7 6.3407 -7.3498 0.4702 C.3 1 UNK -0.0306 16 C8 4.3819 -7.9795 1.8876 C.3 1 UNK -0.0306 17 C9 5.0716 -9.3959 0.0095 C.1 1 UNK 0.0878 18 N1 5.1602 -10.4713 -0.3458 N.1 1 UNK -0.1943 19 H 0.4893 0.8587 0.4130 H 1 UNK 0.0252 20 H1 -1.1104 0.6259 -0.3321 H 1 UNK 0.0252 21 H2 -0.9066 0.4123 1.4232 H 1 UNK 0.0252 22 H3 0.5588 -1.5458 1.0149 H 1 UNK 0.0562 23 H4 -1.0408 -1.7786 0.2698 H 1 UNK 0.0562 24 H5 2.7649 -4.2351 -3.5083 H 1 UNK 0.0562 25 H6 1.0612 -4.4764 -3.9638 H 1 UNK 0.0562 26 H7 2.3899 -4.1254 -5.9900 H 1 UNK 0.0252 27 H8 1.3350 -2.7148 -5.7338 H 1 UNK 0.0252 28 H9 3.0642 -2.6192 -5.3230 H 1 UNK 0.0252 29 H10 1.8465 -5.7800 -1.0429 H 1 UNK 0.0476 30 H11 3.1677 -5.1658 -2.0655 H 1 UNK 0.0476 31 H12 3.6776 -7.7063 -1.1986 H 1 UNK 0.1502 32 H13 6.2481 -6.3017 0.7548 H 1 UNK 0.0260 33 H14 6.9849 -7.8643 1.1832 H 1 UNK 0.0260 34 H15 6.7750 -7.4185 -0.5272 H 1 UNK 0.0260 35 H16 3.3961 -8.4444 1.8875 H 1 UNK 0.0260 36 H17 5.0432 -8.5300 2.5568 H 1 UNK 0.0260 37 H18 4.2970 -6.9477 2.2286 H 1 UNK 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 FDBD02292 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK 0.0657 15 C10 2.4362 -0.7105 6.4666 C.ar 1 UNK 0.1680 16 C11 3.0397 -1.4541 7.4690 C.ar 1 UNK 0.1670 17 C12 4.3745 -1.8038 7.3630 C.ar 1 UNK 0.0540 18 C13 5.0305 -2.6121 8.4527 C.3 1 UNK 0.0779 19 O2 4.8898 -4.0044 8.1633 O.3 1 UNK -0.3782 20 C14 5.4807 -4.8638 9.1402 C.3 1 UNK 0.0369 21 C15 5.1068 -1.4115 6.2562 C.ar 1 UNK 0.1670 22 C16 4.5020 -0.6719 5.2515 C.ar 1 UNK 0.1680 23 F 5.2168 -0.2893 4.1708 F 1 UNK -0.2020 24 F1 6.4099 -1.7528 6.1527 F 1 UNK -0.2020 25 F2 2.3249 -1.8371 8.5495 F 1 UNK -0.2020 26 F3 1.1333 -0.3688 6.5703 F 1 UNK -0.2020 27 H -1.0194 1.8680 0.1730 H 1 UNK 0.0235 28 H1 0.3352 1.8925 -0.9305 H 1 UNK 0.0235 29 H2 0.6136 1.8868 0.7945 H 1 UNK 0.0235 30 H3 -2.1048 -0.0924 -0.3591 H 1 UNK 0.0235 31 H4 -1.3477 -1.6554 -0.1672 H 1 UNK 0.0235 32 H5 -1.1313 -0.7559 -1.6495 H 1 UNK 0.0235 33 H6 2.3016 -0.3873 -0.6047 H 1 UNK 0.0357 34 H7 0.8194 -2.7919 -0.6595 H 1 UNK 0.0598 35 H8 0.4269 -1.4700 1.8656 H 1 UNK 0.0425 36 H9 1.7371 1.0948 4.6920 H 1 UNK 0.0750 37 H10 3.2419 1.1193 3.8043 H 1 UNK 0.0750 38 H11 4.5626 -2.3935 9.3898 H 1 UNK 0.0612 39 H12 6.0695 -2.3621 8.5060 H 1 UNK 0.0612 40 H13 5.3337 -5.8841 8.8533 H 1 UNK 0.0524 41 H14 5.0220 -4.6911 10.0913 H 1 UNK 0.0524 42 H15 6.5289 -4.6597 9.2075 H 1 UNK 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 FDBD01847 95 102 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7680 2.9908 -3.0088 C.3 1 UNK -0.0461 2 C1 -0.3555 1.5897 -3.3797 C.2 1 UNK -0.0774 3 C2 -0.9926 0.5469 -2.8526 C.2 1 UNK 0.0293 4 C3 -2.1265 0.7673 -1.8848 C.3 1 UNK -0.0333 5 C4 -0.5903 -0.8194 -3.2143 C.2 1 UNK 0.3348 6 O 0.3242 -0.9972 -3.9948 O.2 1 UNK -0.2453 7 O1 -1.2356 -1.8756 -2.6803 O.3 1 UNK -0.4573 8 C5 -0.7847 -3.1959 -3.0828 C.3 1 UNK 0.1153 9 C6 0.3150 -3.6680 -2.1285 C.3 1 UNK 0.0234 10 C7 -0.1750 -3.9172 -0.6928 C.3 1 UNK 0.1246 11 C8 -1.2817 -4.9530 -0.7479 C.3 1 UNK 0.1334 12 C9 -2.1206 -5.1982 0.5084 C.3 1 UNK 0.0677 13 O2 -3.5066 -5.3431 0.0687 O.3 1 UNK -0.3724 14 C10 -3.5554 -5.2321 -1.3509 C.3 1 UNK 0.0899 15 C11 -2.3696 -4.3023 -1.6269 C.3 1 UNK 0.0207 16 C12 -1.9678 -4.1672 -3.0494 C.3 1 UNK 0.0467 17 C13 -1.6047 -5.4745 -3.7609 C.3 1 UNK 0.0613 18 O3 -1.8428 -5.2060 -5.1568 O.3 1 UNK -0.3391 19 C14 -2.7805 -4.1297 -5.2959 C.3 1 UNK 0.2720 20 C15 -3.1775 -3.6715 -3.8679 C.3 1 UNK 0.0462 21 C16 -4.4626 -4.4117 -3.5027 C.3 1 UNK 0.0395 22 C17 -4.3856 -5.8240 -4.0862 C.3 1 UNK -0.0538 23 C18 -4.7459 -4.5465 -1.9981 C.3 1 UNK 0.0902 24 O4 -4.8894 -3.2497 -1.4153 O.3 1 UNK -0.3886 25 C19 -5.6381 -3.6865 -4.1609 C.3 1 UNK 0.1334 26 C20 -6.9688 -4.4561 -4.3135 C.3 1 UNK 0.0955 27 C21 -7.9938 -3.3523 -4.6931 C.3 1 UNK -0.0149 28 C22 -7.5645 -2.2201 -3.7233 C.3 1 UNK 0.0316 29 C23 -6.0187 -2.2377 -3.8033 C.3 1 UNK 0.1055 30 C24 -5.2421 -1.4233 -2.7666 C.3 1 UNK -0.0326 31 O5 -5.3952 -2.5836 -5.0395 O.3 1 UNK -0.3578 32 C25 -7.9633 -2.6458 -2.3135 C.3 1 UNK 0.1545 33 C26 -9.4415 -2.9653 -2.2240 C.2 1 UNK -0.0121 34 C27 -9.5438 -4.0256 -1.4401 C.2 1 UNK 0.0870 35 O6 -8.3395 -4.4550 -0.9757 O.2 1 UNK -0.4680 36 C28 -7.3395 -4.0093 -1.9387 C.3 1 UNK 0.2342 37 O7 -7.3558 -4.9539 -3.0305 O.3 1 UNK -0.3329 38 O8 -7.5889 -1.6450 -1.3648 O.3 1 UNK -0.3778 39 C29 -2.1406 -2.9866 -6.0408 C.2 1 UNK 0.3675 40 O9 -1.0392 -3.1187 -6.5197 O.2 1 UNK -0.2447 41 O10 -2.7944 -1.8216 -6.1723 O.3 1 UNK -0.4642 42 C30 -2.1174 -0.7646 -6.9022 C.3 1 UNK 0.0818 43 O11 -3.9386 -4.5828 -5.9998 O.3 1 UNK -0.3560 44 C31 -0.7861 -6.2434 -1.3484 C.2 1 UNK 0.3193 45 O12 0.3577 -6.3333 -1.7273 O.2 1 UNK -0.2500 46 O13 -1.6153 -7.2928 -1.4621 O.3 1 UNK -0.4674 47 C32 -1.0698 -8.5033 -2.0499 C.3 1 UNK 0.0817 48 O14 -0.6861 -2.6813 -0.1273 O.3 1 UNK -0.4602 49 C33 0.1897 -1.9027 0.5273 C.2 1 UNK 0.3042 50 O15 1.3451 -2.2426 0.6245 O.2 1 UNK -0.2512 51 C34 -0.2680 -0.6047 1.1409 C.3 1 UNK 0.0332 52 H -0.1485 3.6936 -3.5257 H 1 UNK 0.0272 53 H1 -0.6581 3.1273 -1.9532 H 1 UNK 0.0272 54 H2 -1.7902 3.1463 -3.2841 H 1 UNK 0.0272 55 H3 0.4210 1.4388 -4.0425 H 1 UNK 0.0574 56 H4 -2.2755 1.8174 -1.7431 H 1 UNK 0.0280 57 H5 -1.8885 0.3110 -0.9467 H 1 UNK 0.0280 58 H6 -3.0206 0.3300 -2.2774 H 1 UNK 0.0280 59 H7 -0.3914 -3.1597 -4.0773 H 1 UNK 0.0742 60 H8 1.0800 -2.9205 -2.0990 H 1 UNK 0.0337 61 H9 0.6721 -4.6045 -2.5031 H 1 UNK 0.0337 62 H10 0.6299 -4.2658 -0.0800 H 1 UNK 0.0747 63 H11 -2.0315 -4.3688 1.1785 H 1 UNK 0.0572 64 H12 -1.7888 -6.0733 1.0270 H 1 UNK 0.0572 65 H13 -3.5801 -6.2261 -1.7463 H 1 UNK 0.0625 66 H14 -2.5897 -3.2801 -1.3998 H 1 UNK 0.0347 67 H15 -2.2257 -6.2759 -3.4190 H 1 UNK 0.0568 68 H16 -0.5949 -5.7732 -3.5713 H 1 UNK 0.0568 69 H17 -3.3659 -2.6279 -3.7251 H 1 UNK 0.0373 70 H18 -3.5685 -6.3506 -3.6390 H 1 UNK 0.0237 71 H19 -4.2358 -5.7652 -5.1440 H 1 UNK 0.0237 72 H20 -5.2986 -6.3439 -3.8836 H 1 UNK 0.0237 73 H21 -5.6437 -5.1090 -1.8482 H 1 UNK 0.0626 74 H22 -4.0745 -2.7416 -1.5524 H 1 UNK 0.2099 75 H23 -6.9042 -5.2604 -5.0162 H 1 UNK 0.0627 76 H24 -8.9997 -3.6681 -4.5107 H 1 UNK 0.0296 77 H25 -7.9903 -3.0780 -5.7273 H 1 UNK 0.0296 78 H26 -7.9943 -1.2678 -3.9541 H 1 UNK 0.0363 79 H27 -5.8591 -1.2574 -1.9083 H 1 UNK 0.0258 80 H28 -4.9604 -0.4822 -3.1906 H 1 UNK 0.0258 81 H29 -4.3637 -1.9608 -2.4759 H 1 UNK 0.0258 82 H30 -10.2139 -2.4574 -2.6828 H 1 UNK 0.0633 83 H31 -10.4410 -4.4786 -1.2059 H 1 UNK 0.1022 84 H32 -6.3190 -3.9373 -1.6251 H 1 UNK 0.1090 85 H33 -6.6398 -1.4619 -1.4455 H 1 UNK 0.2109 86 H34 -2.7421 0.1035 -6.9341 H 1 UNK 0.0661 87 H35 -1.9134 -1.0940 -7.8996 H 1 UNK 0.0661 88 H36 -1.1978 -0.5244 -6.4108 H 1 UNK 0.0661 89 H37 -4.3448 -5.3180 -5.5147 H 1 UNK 0.2133 90 H38 -1.8283 -9.2573 -2.0821 H 1 UNK 0.0661 91 H39 -0.2485 -8.8487 -1.4574 H 1 UNK 0.0661 92 H40 -0.7306 -8.2959 -3.0433 H 1 UNK 0.0661 93 H41 -1.3133 -0.4715 0.9553 H 1 UNK 0.0342 94 H42 0.2776 0.2070 0.7068 H 1 UNK 0.0342 95 H43 -0.0933 -0.6279 2.1963 H 1 UNK 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 FDBD02227 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5001 1.0723 0.4157 C.3 1 UNK 0.0003 2 C1 -0.2485 -0.3946 0.1788 C.2 1 UNK 0.1827 3 O -0.1560 -1.1538 1.1201 O.2 1 UNK -0.2906 4 C2 -0.1153 -0.9050 -1.1926 C.ar 1 UNK 0.1625 5 C3 0.2381 -2.2238 -1.5568 C.ar 1 UNK 0.1600 6 C4 0.2512 -2.2903 -2.9122 C.ar 1 UNK 0.3164 7 N 0.5507 -3.4157 -3.6754 N.pl3 1 UNK -0.3023 8 N1 -0.0817 -1.0591 -3.3935 N.ar 1 UNK -0.0515 9 C5 -0.1820 -0.7038 -4.7451 C.ar 1 UNK 0.2760 10 C6 -1.0446 -1.3972 -5.5853 C.ar 1 UNK 0.1168 11 C7 -1.1409 -1.0439 -6.9182 C.ar 1 UNK -0.0252 12 C8 -0.3799 -0.0022 -7.4158 C.ar 1 UNK 0.0580 13 C9 0.4795 0.6901 -6.5827 C.ar 1 UNK -0.0252 14 C10 0.5765 0.3465 -5.2473 C.ar 1 UNK 0.1168 15 Cl 1.6554 1.2168 -4.2021 Cl 1 UNK -0.0766 16 C11 -0.4871 0.3793 -8.8698 C.3 1 UNK 0.4175 17 F -1.4879 1.3443 -9.0262 F 1 UNK -0.1659 18 F1 0.7355 0.9003 -9.3066 F 1 UNK -0.1659 19 F2 -0.8086 -0.7527 -9.6264 F 1 UNK -0.1659 20 Cl1 -1.9996 -2.7060 -4.9619 Cl 1 UNK -0.0766 21 N2 -0.3107 -0.2124 -2.3015 N.ar 1 UNK -0.1512 22 S 0.5981 -3.5458 -0.4490 S.O 1 UNK 0.0609 23 O1 1.1893 -2.8818 0.6596 O.2 1 UNK -0.2521 24 C12 -1.0485 -4.1489 0.0154 C.3 1 UNK 0.0167 25 H -0.5680 1.2572 1.4674 H 1 UNK 0.0310 26 H1 -1.4168 1.3578 -0.0566 H 1 UNK 0.0310 27 H2 0.3059 1.6434 0.0045 H 1 UNK 0.0310 28 H3 0.7806 -4.2642 -3.2321 H 1 UNK 0.1479 29 H4 0.5326 -3.3630 -4.6583 H 1 UNK 0.1479 30 H5 -1.7816 -1.5583 -7.5427 H 1 UNK 0.0640 31 H6 1.0492 1.4643 -6.9584 H 1 UNK 0.0640 32 H7 -0.5722 0.7354 -2.3512 H 1 UNK 0.2373 33 H8 -1.4937 -4.6489 -0.8193 H 1 UNK 0.0368 34 H9 -1.6627 -3.3219 0.3049 H 1 UNK 0.0368 35 H10 -0.9603 -4.8316 0.8346 H 1 UNK 0.0368 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 21 ar 5 4 5 ar 6 5 6 ar 7 5 22 1 8 6 7 1 9 6 8 ar 10 8 9 1 11 8 21 ar 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 10 20 1 16 11 12 ar 17 12 13 ar 18 12 16 1 19 13 14 ar 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 FDBD02200 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0530 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3194 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.2509 5 S 2.2187 -2.7240 -0.4211 S.2 1 UNK 0.0097 6 C2 -0.6723 -2.9193 -1.2091 C.ar 1 UNK 0.0439 7 C3 -0.9302 -3.4546 0.0390 C.ar 1 UNK -0.0485 8 C4 -2.1111 -4.1356 0.2685 C.ar 1 UNK -0.0610 9 C5 -3.0344 -4.2808 -0.7501 C.ar 1 UNK -0.0617 10 C6 -2.7769 -3.7447 -1.9980 C.ar 1 UNK -0.0610 11 C7 -1.5979 -3.0601 -2.2262 C.ar 1 UNK -0.0485 12 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK -0.4418 13 C8 1.8064 -3.4121 -3.3617 C.ar 1 UNK 0.1279 14 C9 3.1721 -3.6440 -3.2512 C.ar 1 UNK -0.0183 15 C10 3.6897 -4.8822 -3.5610 C.ar 1 UNK -0.0409 16 C11 2.8393 -5.9061 -3.9870 C.ar 1 UNK 0.0520 17 C12 1.4664 -5.6686 -4.0967 C.ar 1 UNK -0.0409 18 C13 0.9565 -4.4290 -3.7798 C.ar 1 UNK -0.0183 19 C14 3.3731 -7.1949 -4.3106 C.1 1 UNK 0.0992 20 N 3.7966 -8.2173 -4.5673 N.1 1 UNK -0.1909 21 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 22 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 23 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 24 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 26 H5 -0.2411 -3.3458 0.7995 H 1 UNK 0.0626 27 H6 -2.3034 -4.5356 1.2002 H 1 UNK 0.0618 28 H7 -3.9159 -4.7894 -0.5789 H 1 UNK 0.0618 29 H8 -3.4649 -3.8556 -2.7592 H 1 UNK 0.0618 30 H9 -1.4087 -2.6541 -3.1559 H 1 UNK 0.0626 31 H10 3.7994 -2.8874 -2.9366 H 1 UNK 0.0654 32 H11 4.7040 -5.0536 -3.4787 H 1 UNK 0.0631 33 H12 0.8356 -6.4209 -4.4147 H 1 UNK 0.0631 34 H13 -0.0581 -4.2551 -3.8529 H 1 UNK 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 FDBD02088 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0538 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3110 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3082 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0226 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3110 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0538 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0411 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.3099 10 C4 3.3841 -2.0143 -2.4355 C.3 1 UNK 0.0656 11 C5 4.1488 -2.2329 -3.7425 C.3 1 UNK 0.0176 12 S1 5.9257 -2.0185 -3.4467 S.3 1 UNK -0.1587 13 C6 6.6502 -2.3120 -5.0836 C.3 1 UNK -0.0091 14 C7 8.1710 -2.1656 -5.0018 C.3 1 UNK -0.0562 15 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 16 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 17 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 18 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 19 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 20 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 21 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 22 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 23 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 24 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 25 H10 3.7127 -2.7255 -1.7068 H 1 UNK 0.0573 26 H11 3.5688 -1.0237 -2.0757 H 1 UNK 0.0573 27 H12 3.8202 -1.5217 -4.4712 H 1 UNK 0.0399 28 H13 3.9641 -3.2235 -4.1023 H 1 UNK 0.0399 29 H14 6.2601 -1.5988 -5.7794 H 1 UNK 0.0374 30 H15 6.4041 -3.3006 -5.4106 H 1 UNK 0.0374 31 H16 8.4171 -1.1769 -4.6748 H 1 UNK 0.0238 32 H17 8.5984 -2.3387 -5.9673 H 1 UNK 0.0238 33 H18 8.5611 -2.8788 -4.3060 H 1 UNK 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 FDBD02217 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6686 2.0573 -0.6840 C.3 1 UNK -0.0521 2 C1 0.6723 0.5890 -0.2541 C.3 1 UNK 0.0020 3 N 0.9777 -0.2599 -1.4134 N.3 1 UNK -0.2392 4 P 2.1081 -1.4413 -1.0148 P.3 1 UNK 0.2938 5 S 3.6822 -0.6261 -0.4398 S.2 1 UNK 0.0222 6 O 1.5224 -2.3685 0.1639 O.3 1 UNK -0.3143 7 C2 0.8659 -1.8389 1.3174 C.3 1 UNK 0.0455 8 O1 2.4153 -2.3486 -2.3089 O.2 1 UNK -0.4391 9 C3 3.3811 -3.2809 -2.1873 C.2 1 UNK 0.1047 10 C4 3.4265 -4.0639 -1.0943 C.2 1 UNK -0.0024 11 C5 4.5296 -4.9264 -0.8867 C.2 1 UNK 0.0203 12 O2 5.4890 -4.8774 -1.6333 O.co2 1 UNK -0.8007 13 O3 4.5171 -5.8028 0.1391 O.2 1 UNK -0.5095 14 C6 5.6636 -6.6425 0.2890 C.3 1 UNK 0.0924 15 C7 6.6858 -5.9530 1.1950 C.3 1 UNK -0.0281 16 C8 5.2427 -7.9734 0.9154 C.3 1 UNK -0.0281 17 C9 4.4102 -3.4461 -3.2758 C.3 1 UNK -0.0065 18 H 0.4461 2.6756 0.1604 H 1 UNK 0.0242 19 H1 -0.0738 2.2057 -1.4401 H 1 UNK 0.0242 20 H2 1.6308 2.3175 -1.0730 H 1 UNK 0.0242 21 H3 -0.2899 0.3288 0.1349 H 1 UNK 0.0426 22 H4 1.4147 0.4406 0.5020 H 1 UNK 0.0426 23 H5 1.3529 0.3214 -2.1629 H 1 UNK 0.1320 24 H6 0.5654 -2.6423 1.9571 H 1 UNK 0.0529 25 H7 0.0034 -1.2834 1.0133 H 1 UNK 0.0529 26 H8 1.5373 -1.1945 1.8455 H 1 UNK 0.0529 27 H9 2.6571 -4.0358 -0.4071 H 1 UNK 0.0671 28 H10 6.1016 -6.8227 -0.6705 H 1 UNK 0.0726 29 H11 6.2478 -5.7728 2.1545 H 1 UNK 0.0265 30 H12 6.9802 -5.0223 0.7569 H 1 UNK 0.0265 31 H13 7.5443 -6.5817 1.3072 H 1 UNK 0.0265 32 H14 4.8047 -7.7933 1.8749 H 1 UNK 0.0265 33 H15 6.1012 -8.6021 1.0276 H 1 UNK 0.0265 34 H16 4.5279 -8.4556 0.2818 H 1 UNK 0.0265 35 H17 4.2167 -2.7434 -4.0592 H 1 UNK 0.0308 36 H18 4.3583 -4.4404 -3.6677 H 1 UNK 0.0308 37 H19 5.3862 -3.2718 -2.8733 H 1 UNK 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 FDBD02346 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1400 1.4269 -1.4493 C.3 1 UNK 0.0131 2 C1 0.1297 -0.0535 -1.1678 C.2 1 UNK 0.2243 3 O 1.1754 -0.6561 -1.0536 O.2 1 UNK -0.2751 4 N -1.0421 -0.7076 -1.0429 N.am 1 UNK -0.1930 5 C2 -1.0187 -2.0972 -0.8930 C.ar 1 UNK 0.0502 6 C3 0.1851 -2.7883 -0.8731 C.ar 1 UNK -0.0391 7 C4 0.1869 -4.1615 -0.7236 C.ar 1 UNK -0.0532 8 C5 -1.0044 -4.8517 -0.5935 C.ar 1 UNK 0.0073 9 C6 -2.2076 -4.1669 -0.6126 C.ar 1 UNK -0.0485 10 C7 -2.2116 -2.7990 -0.7615 C.ar 1 UNK -0.0063 11 C8 -3.5036 -2.0156 -0.7867 C.3 1 UNK 0.0592 12 N1 -3.3953 -0.5559 -0.9503 N.am 1 UNK -0.2154 13 C9 -2.1769 0.0033 -1.0625 C.2 1 UNK 0.3296 14 O1 -2.1030 1.2089 -1.1965 O.2 1 UNK -0.2503 15 N2 -4.5183 0.2211 -0.9832 N.3 1 UNK -0.2320 16 C10 -4.6892 0.9530 0.2790 C.3 1 UNK 0.0404 17 C11 -5.9353 1.7973 0.2053 C.ar 1 UNK -0.0139 18 C12 -5.8753 3.0971 -0.2741 C.ar 1 UNK -0.0544 19 C13 -7.0468 3.8367 -0.3238 C.ar 1 UNK -0.0433 20 C14 -8.2273 3.2581 0.1032 C.ar 1 UNK 0.0276 21 N3 -8.2467 2.0191 0.5537 N.ar 1 UNK -0.2629 22 C15 -7.1530 1.2841 0.6094 C.ar 1 UNK 0.0320 23 C16 -0.9930 -6.3499 -0.4313 C.3 1 UNK 0.3230 24 C17 -0.5199 -6.7066 0.9794 C.3 1 UNK 0.4362 25 F -1.3145 -6.0421 1.9197 F 1 UNK -0.1666 26 F1 -0.6268 -8.0882 1.1717 F 1 UNK -0.1666 27 F2 0.8141 -6.3157 1.1366 F 1 UNK -0.1666 28 C18 -2.4051 -6.8972 -0.6492 C.3 1 UNK 0.4362 29 F3 -2.8950 -6.4468 -1.8798 F 1 UNK -0.1666 30 F4 -2.3689 -8.2958 -0.6454 F 1 UNK -0.1666 31 F5 -3.2425 -6.4496 0.3782 F 1 UNK -0.1666 32 F6 -0.1239 -6.9142 -1.3712 F 1 UNK -0.2177 33 H 1.1512 1.7704 -1.5151 H 1 UNK 0.0323 34 H1 -0.3616 1.9439 -0.6581 H 1 UNK 0.0323 35 H2 -0.3623 1.6175 -2.3746 H 1 UNK 0.0323 36 H3 1.0765 -2.2774 -0.9698 H 1 UNK 0.0636 37 H4 1.0819 -4.6751 -0.7089 H 1 UNK 0.0622 38 H5 -3.0976 -4.6802 -0.5156 H 1 UNK 0.0625 39 H6 -4.0117 -2.2005 0.1367 H 1 UNK 0.0530 40 H7 -4.0192 -2.3564 -1.6601 H 1 UNK 0.0530 41 H8 -5.3319 -0.3748 -1.1360 H 1 UNK 0.1449 42 H9 -3.8404 1.5834 0.4435 H 1 UNK 0.0490 43 H10 -4.7777 0.2562 1.0862 H 1 UNK 0.0490 44 H11 -4.9799 3.5042 -0.5864 H 1 UNK 0.0622 45 H12 -7.0376 4.8070 -0.6752 H 1 UNK 0.0633 46 H13 -9.1036 3.8022 0.0690 H 1 UNK 0.0829 47 H14 -7.2073 0.3146 0.9588 H 1 UNK 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 FDBD02036 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0477 -1.1563 0.8109 C.ar 1 UNK -0.0565 2 C1 2.3789 -0.7925 0.8878 C.ar 1 UNK -0.0431 3 C2 2.8215 0.3510 0.2470 C.ar 1 UNK 0.0410 4 C3 1.9310 1.1297 -0.4705 C.ar 1 UNK -0.0431 5 C4 0.6001 0.7649 -0.5468 C.ar 1 UNK -0.0565 6 C5 0.1585 -0.3778 0.0938 C.ar 1 UNK -0.0358 7 C6 -1.2928 -0.7750 0.0102 C.3 1 UNK 0.0559 8 C7 -1.9590 -0.5261 1.3389 C.ar 1 UNK -0.0358 9 C8 -1.6796 0.6281 2.0465 C.ar 1 UNK -0.0565 10 C9 -2.2902 0.8568 3.2652 C.ar 1 UNK -0.0431 11 C10 -3.1817 -0.0694 3.7766 C.ar 1 UNK 0.0410 12 C11 -3.4612 -1.2242 3.0677 C.ar 1 UNK -0.0431 13 C12 -2.8536 -1.4495 1.8469 C.ar 1 UNK -0.0565 14 Cl -3.9486 0.2169 5.3074 Cl 1 UNK -0.0835 15 C13 -1.9871 0.0546 -1.0717 C.3 1 UNK 0.2012 16 Cl1 -1.0697 -0.0851 -2.6175 Cl 1 UNK -0.0824 17 Cl2 -3.6664 -0.5560 -1.3121 Cl 1 UNK -0.0824 18 Cl3 -2.0435 1.7827 -0.5604 Cl 1 UNK -0.0824 19 Cl4 4.4932 0.8088 0.3437 Cl 1 UNK -0.0835 20 H 0.7175 -2.0092 1.2889 H 1 UNK 0.0621 21 H1 3.0426 -1.3738 1.4232 H 1 UNK 0.0632 22 H2 2.2605 1.9828 -0.9487 H 1 UNK 0.0632 23 H3 -0.0641 1.3457 -1.0821 H 1 UNK 0.0621 24 H4 -1.3647 -1.8138 -0.2359 H 1 UNK 0.0439 25 H5 -1.0150 1.3191 1.6647 H 1 UNK 0.0621 26 H6 -2.0812 1.7183 3.7936 H 1 UNK 0.0632 27 H7 -4.1232 -1.9172 3.4504 H 1 UNK 0.0632 28 H8 -3.0678 -2.3072 1.3145 H 1 UNK 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 FDBD02034 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6022 1.6797 0.0294 C.3 1 UNK -0.0430 2 N 0.4185 0.2254 -0.0656 N.4 1 UNK 0.2343 3 C1 1.1360 -0.4675 1.0129 C.3 1 UNK -0.0430 4 C2 -1.0077 -0.1266 -0.0601 C.3 1 UNK -0.0001 5 C3 -1.1797 -1.5656 -0.5504 C.3 1 UNK 0.0568 6 S -0.5899 -1.6962 -2.2609 S.3 1 UNK -0.0210 7 S1 -2.0933 -0.8094 -3.3361 S.3 1 UNK -0.0638 8 O -1.7762 -1.0065 -4.7071 O.2 1 UNK -0.3610 9 O1 -3.3139 -1.2414 -2.7507 O.2 1 UNK -0.3610 10 O2 -2.0030 0.6891 -3.0852 O.co2 1 UNK -0.2817 11 C4 -1.5579 -0.0033 1.3622 C.3 1 UNK 0.0568 12 S2 -1.5898 1.7440 1.8488 S.3 1 UNK -0.0210 13 S3 -3.0812 2.5218 0.6769 S.3 1 UNK -0.0638 14 O3 -3.0356 3.9312 0.8523 O.2 1 UNK -0.3610 15 O4 -2.9643 1.8923 -0.5917 O.2 1 UNK -0.3610 16 O5 -4.4056 2.0580 1.2664 O.co2 1 UNK -0.2817 17 H 1.6475 1.9083 0.0234 H 1 UNK 0.0777 18 H1 0.1644 2.0359 0.9385 H 1 UNK 0.0777 19 H2 0.1285 2.1543 -0.8044 H 1 UNK 0.0777 20 H3 0.8140 -0.0831 -0.9538 H 1 UNK 0.2031 21 H4 0.7401 -0.1615 1.9587 H 1 UNK 0.0777 22 H5 2.1761 -0.2211 0.9651 H 1 UNK 0.0777 23 H6 1.0144 -1.5246 0.9005 H 1 UNK 0.0777 24 H7 -1.5414 0.5371 -0.7078 H 1 UNK 0.0868 25 H8 -2.2142 -1.8355 -0.5083 H 1 UNK 0.0447 26 H9 -0.6133 -2.2251 0.0735 H 1 UNK 0.0447 27 H10 -0.9312 -0.5497 2.0357 H 1 UNK 0.0447 28 H11 -2.5506 -0.4013 1.3964 H 1 UNK 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 FDBD01839 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0220 1.7716 0.0118 As 1 UNK 0.0000 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK 0.0000 3 O1 1.6441 2.3863 -0.0008 O.3 1 UNK 0.0000 4 O2 -0.8809 2.3599 -1.4269 O.3 1 UNK 0.0000 5 O3 -0.8532 2.3443 1.4729 O.3 1 UNK 0.0000 6 H 2.0981 2.0735 -0.7989 H 1 UNK 0.0000 7 H1 -0.4269 2.0471 -2.2250 H 1 UNK 0.0000 8 H2 -0.3840 2.0230 2.2587 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 5 8 1 @MOLECULE FDBD01972 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7814 0.1596 -4.0382 C.ar 1 UNK -0.0563 2 C1 -0.6228 -0.9790 -3.2691 C.ar 1 UNK -0.0255 3 C2 0.5736 -1.6706 -3.2896 C.ar 1 UNK 0.1383 4 C3 1.6263 -1.2156 -4.0917 C.ar 1 UNK 0.1073 5 C4 1.4569 -0.0627 -4.8667 C.ar 1 UNK 0.1383 6 C5 0.2536 0.6164 -4.8338 C.ar 1 UNK -0.0255 7 F 2.4666 0.3852 -5.6445 F 1 UNK -0.2046 8 C6 2.9067 -1.9465 -4.1198 C.2 1 UNK 0.2570 9 O 3.0808 -2.8364 -4.9293 O.2 1 UNK -0.2695 10 N 3.8838 -1.6279 -3.2480 N.am 1 UNK -0.2357 11 C7 5.0541 -2.2960 -3.2737 C.2 1 UNK 0.3104 12 O1 5.2282 -3.1859 -4.0831 O.2 1 UNK -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK -0.2691 14 C8 7.2094 -2.7345 -2.3627 C.ar 1 UNK 0.0378 15 C9 7.8467 -2.9649 -1.1509 C.ar 1 UNK -0.0184 16 C10 9.0086 -3.7121 -1.1124 C.ar 1 UNK 0.0864 17 C11 9.5387 -4.2320 -2.2851 C.ar 1 UNK 0.1670 18 C12 8.9017 -4.0018 -3.4967 C.ar 1 UNK 0.0864 19 C13 7.7367 -3.2594 -3.5349 C.ar 1 UNK -0.0184 20 Cl 9.5653 -4.6516 -4.9634 Cl 1 UNK -0.0796 21 O2 10.6827 -4.9666 -2.2472 O.3 1 UNK -0.4337 22 C14 10.5727 -6.3085 -2.0790 C.ar 1 UNK 0.2392 23 C15 11.7198 -7.0928 -2.0294 C.ar 1 UNK 0.1033 24 C16 11.5930 -8.4608 -1.8573 C.ar 1 UNK -0.0251 25 C17 10.3181 -8.9979 -1.7406 C.ar 1 UNK 0.0745 26 C18 9.2235 -8.1588 -1.7990 C.ar 1 UNK 0.0431 27 N2 9.3757 -6.8577 -1.9584 N.ar 1 UNK -0.2192 28 C19 10.1311 -10.4814 -1.5525 C.3 1 UNK 0.4189 29 F1 10.1260 -10.7813 -0.1860 F 1 UNK -0.1658 30 F2 8.9144 -10.8738 -2.1206 F 1 UNK -0.1658 31 F3 11.1795 -11.1663 -2.1763 F 1 UNK -0.1658 32 Cl1 13.2894 -6.3668 -2.1816 Cl 1 UNK -0.0780 33 Cl2 9.8055 -4.0002 0.4028 Cl 1 UNK -0.0796 34 F4 0.7266 -2.7822 -2.5373 F 1 UNK -0.2046 35 H -1.7206 0.6926 -4.0208 H 1 UNK 0.0619 36 H1 -1.4362 -1.3284 -2.6504 H 1 UNK 0.0646 37 H2 0.1211 1.5064 -5.4312 H 1 UNK 0.0646 38 H3 3.7448 -0.9177 -2.6020 H 1 UNK 0.1594 39 H4 5.9188 -1.2238 -1.8015 H 1 UNK 0.1564 40 H5 7.4347 -2.5598 -0.2384 H 1 UNK 0.0652 41 H6 7.2409 -3.0806 -4.4776 H 1 UNK 0.0652 42 H7 12.4658 -9.0955 -1.8153 H 1 UNK 0.0640 43 H8 8.2298 -8.5721 -1.7087 H 1 UNK 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 FDBD01925 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 Al -0.0184 1.5058 0.0103 Al 1 UNK 0.2225 2 H 1.4411 1.5058 0.0103 H 1 UNK -0.0742 3 H1 -0.7482 2.7660 -0.0868 H 1 UNK -0.0742 4 H2 -0.7481 0.2456 0.1074 H 1 UNK -0.0742 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 @MOLECULE FDBD02307 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1955 1.7064 -0.3246 C.ar 1 UNK -0.0615 2 C1 0.8030 1.3322 0.8598 C.ar 1 UNK -0.0583 3 C2 1.9590 0.5764 0.8359 C.ar 1 UNK -0.0193 4 C3 2.5105 0.1926 -0.3782 C.ar 1 UNK 0.1286 5 C4 1.8989 0.5694 -1.5653 C.ar 1 UNK -0.0193 6 C5 0.7431 1.3253 -1.5357 C.ar 1 UNK -0.0583 7 O 3.6478 -0.5505 -0.4045 O.3 1 UNK -0.4531 8 C6 3.5513 -1.8754 -0.1158 C.ar 1 UNK 0.1637 9 C7 2.3069 -2.4541 0.0839 C.ar 1 UNK -0.0133 10 C8 2.2111 -3.8010 0.3768 C.ar 1 UNK -0.0437 11 C9 0.8587 -4.4295 0.5937 C.3 1 UNK -0.0275 12 C10 0.3146 -4.9423 -0.7412 C.3 1 UNK -0.0485 13 C11 -1.0585 -5.5804 -0.5209 C.3 1 UNK -0.0457 14 C12 -1.6286 -6.0400 -1.8642 C.3 1 UNK -0.0130 15 C13 -2.9548 -6.7673 -1.6334 C.3 1 UNK -0.0342 16 C14 -3.1719 -8.0911 -2.3692 C.3 1 UNK -0.0494 17 C15 -2.9114 -8.0876 -0.8615 C.3 1 UNK -0.0494 18 C16 -1.8602 -4.8416 -2.7482 C.ar 1 UNK -0.0439 19 C17 -2.7196 -3.8384 -2.3408 C.ar 1 UNK -0.0569 20 C18 -2.9324 -2.7390 -3.1510 C.ar 1 UNK -0.0431 21 C19 -2.2851 -2.6428 -4.3700 C.ar 1 UNK 0.0410 22 C20 -1.4251 -3.6471 -4.7771 C.ar 1 UNK -0.0431 23 C21 -1.2088 -4.7433 -3.9635 C.ar 1 UNK -0.0569 24 Cl -2.5522 -1.2625 -5.3885 Cl 1 UNK -0.0835 25 C22 3.3542 -4.5732 0.4707 C.ar 1 UNK -0.0556 26 C23 4.5969 -4.0004 0.2723 C.ar 1 UNK -0.0225 27 C24 4.6988 -2.6535 -0.0259 C.ar 1 UNK 0.1654 28 F 5.9128 -2.0935 -0.2197 F 1 UNK -0.2016 29 H -0.6681 2.2711 -0.3046 H 1 UNK 0.0618 30 H1 0.3924 1.6178 1.7625 H 1 UNK 0.0619 31 H2 2.4121 0.2974 1.7202 H 1 UNK 0.0654 32 H3 2.3071 0.2852 -2.4695 H 1 UNK 0.0654 33 H4 0.2879 1.6059 -2.4184 H 1 UNK 0.0619 34 H5 1.4529 -1.8790 0.0138 H 1 UNK 0.0658 35 H6 0.1870 -3.7003 0.9962 H 1 UNK 0.0313 36 H7 0.9507 -5.2463 1.2788 H 1 UNK 0.0313 37 H8 0.9863 -5.6715 -1.1437 H 1 UNK 0.0269 38 H9 0.2226 -4.1255 -1.4263 H 1 UNK 0.0269 39 H10 -1.7186 -4.8630 -0.0800 H 1 UNK 0.0271 40 H11 -0.9599 -6.4226 0.1317 H 1 UNK 0.0271 41 H12 -0.9354 -6.7037 -2.3374 H 1 UNK 0.0351 42 H13 -3.5041 -5.8537 -1.5406 H 1 UNK 0.0307 43 H14 -2.4242 -8.4590 -3.0405 H 1 UNK 0.0268 44 H15 -3.9367 -8.4873 -3.0040 H 1 UNK 0.0268 45 H16 -3.6995 -8.3361 -0.1818 H 1 UNK 0.0268 46 H17 -2.2038 -8.5630 -0.2148 H 1 UNK 0.0268 47 H18 -3.2024 -3.9104 -1.4315 H 1 UNK 0.0621 48 H19 -3.5739 -1.9901 -2.8468 H 1 UNK 0.0632 49 H20 -0.9452 -3.5778 -5.6881 H 1 UNK 0.0632 50 H21 -0.5609 -5.4885 -4.2633 H 1 UNK 0.0621 51 H22 3.2797 -5.5790 0.6893 H 1 UNK 0.0621 52 H23 5.4489 -4.5780 0.3467 H 1 UNK 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 FDBD02300 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3034 -0.2770 -0.2220 C.3 1 UNK -0.0587 2 C1 -0.0715 -1.2875 -1.3471 C.3 1 UNK -0.0170 3 C2 -0.7047 -2.6646 -1.1381 C.3 1 UNK -0.0587 4 C3 -0.0062 -0.7493 -2.7778 C.3 1 UNK -0.0057 5 C4 1.2689 -1.2307 -2.0826 C.3 1 UNK 0.0663 6 C5 2.2597 -0.1835 -1.6434 C.2 1 UNK 0.3126 7 O 2.0013 0.9886 -1.7822 O.2 1 UNK -0.2505 8 O1 3.4293 -0.5530 -1.0980 O.3 1 UNK -0.4412 9 C6 4.3350 0.5092 -0.6983 C.3 1 UNK 0.2129 10 C7 4.0601 0.8892 0.6969 C.1 1 UNK 0.1123 11 N 3.8480 1.1826 1.7737 N.1 1 UNK -0.1923 12 C8 5.7579 0.0271 -0.8166 C.ar 1 UNK 0.0103 13 C9 6.0652 -1.2929 -0.5414 C.ar 1 UNK -0.0538 14 C10 7.3695 -1.7385 -0.6494 C.ar 1 UNK -0.0579 15 C11 8.3695 -0.8655 -1.0324 C.ar 1 UNK -0.0193 16 C12 8.0639 0.4591 -1.3091 C.ar 1 UNK 0.1288 17 C13 6.7529 0.9025 -1.2054 C.ar 1 UNK -0.0116 18 O2 9.0456 1.3197 -1.6860 O.3 1 UNK -0.4560 19 C14 8.7001 2.6084 -1.9435 C.ar 1 UNK 0.1284 20 C15 8.7011 3.5460 -0.9206 C.ar 1 UNK -0.0193 21 C16 8.3493 4.8554 -1.1851 C.ar 1 UNK -0.0583 22 C17 7.9960 5.2320 -2.4677 C.ar 1 UNK -0.0615 23 C18 7.9937 4.2996 -3.4888 C.ar 1 UNK -0.0583 24 C19 8.3511 2.9904 -3.2310 C.ar 1 UNK -0.0193 25 C20 -0.5794 -1.6292 -3.8905 C.3 1 UNK 0.0616 26 C21 -0.4197 -0.9186 -5.2360 C.3 1 UNK 0.1846 27 Br -1.1563 -2.0492 -6.6657 Br 1 UNK -0.0485 28 Cl -1.3051 0.6516 -5.1951 Cl 1 UNK -0.0872 29 Cl1 1.3293 -0.6143 -5.5511 Cl 1 UNK -0.0872 30 Br1 0.3860 -3.3413 -3.9350 Br 1 UNK -0.0838 31 H -0.3264 -0.7884 0.7176 H 1 UNK 0.0235 32 H1 -1.2361 0.2234 -0.3786 H 1 UNK 0.0235 33 H2 0.4901 0.4408 -0.2181 H 1 UNK 0.0235 34 H3 -0.6834 -2.9128 -0.0975 H 1 UNK 0.0235 35 H4 -0.1550 -3.3975 -1.6909 H 1 UNK 0.0235 36 H5 -1.7185 -2.6466 -1.4798 H 1 UNK 0.0235 37 H6 -0.3096 0.1560 -3.2607 H 1 UNK 0.0326 38 H7 2.0360 -1.9397 -2.3143 H 1 UNK 0.0422 39 H8 4.1920 1.3580 -1.3340 H 1 UNK 0.0948 40 H9 5.3196 -1.9464 -0.2549 H 1 UNK 0.0622 41 H10 7.5963 -2.7240 -0.4438 H 1 UNK 0.0619 42 H11 9.3430 -1.1985 -1.1126 H 1 UNK 0.0654 43 H12 6.5217 1.8854 -1.4186 H 1 UNK 0.0658 44 H13 8.9644 3.2653 0.0370 H 1 UNK 0.0654 45 H14 8.3502 5.5531 -0.4247 H 1 UNK 0.0619 46 H15 7.7335 6.2107 -2.6633 H 1 UNK 0.0618 47 H16 7.7248 4.5820 -4.4443 H 1 UNK 0.0619 48 H17 8.3585 2.2970 -3.9953 H 1 UNK 0.0654 49 H18 -1.6173 -1.8097 -3.7035 H 1 UNK 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 FDBD02020 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1194 1.3718 -0.0078 C.3 1 UNK 0.0940 2 N -0.4488 0.0414 0.5098 N.pl3 1 UNK -0.1150 3 C1 0.3295 -0.5277 1.3869 C.cat 1 UNK 0.4080 4 N1 -0.0430 -1.7171 1.9672 N.pl3 1 UNK -0.2695 5 C2 -1.3002 -2.3602 1.5775 C.3 1 UNK 0.0976 6 C3 -1.4718 -3.6399 2.3546 C.ar 1 UNK 0.0440 7 C4 -2.0842 -3.7660 3.5349 C.ar 1 UNK 0.0426 8 N2 -2.1041 -4.9949 4.0125 N.ar 1 UNK -0.2357 9 C5 -1.5414 -5.9121 3.2986 C.ar 1 UNK 0.1674 10 Cl -1.4498 -7.5911 3.7301 Cl 1 UNK -0.0543 11 S -0.9067 -5.2346 1.8628 S.2 1 UNK -0.0576 12 N3 1.5230 0.0614 1.7317 N.pl3 1 UNK -0.1049 13 N4 2.4232 -0.6153 2.5651 N.pl3 1 UNK 0.1832 14 O 2.5066 -1.8293 2.5131 O.2 1 UNK -0.0942 15 O1 3.1223 0.0105 3.3417 O.2 1 UNK -0.0942 16 H -0.8657 1.6754 -0.7119 H 1 UNK 0.0656 17 H1 0.8349 1.3404 -0.4908 H 1 UNK 0.0656 18 H2 -0.0868 2.0713 0.8013 H 1 UNK 0.0656 19 H3 0.5352 -2.1366 2.6447 H 1 UNK 0.2583 20 H4 -1.2793 -2.5789 0.5303 H 1 UNK 0.0712 21 H5 -2.1175 -1.7026 1.7883 H 1 UNK 0.0712 22 H6 -2.5072 -2.9669 4.0324 H 1 UNK 0.0839 23 H7 1.7450 0.9587 1.3930 H 1 UNK 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 FDBD02093 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6260 1.3537 0.4431 C.3 1 UNK -0.0457 2 C1 0.5302 -0.1716 0.3719 C.3 1 UNK 0.0630 3 S 1.2373 -0.7494 -1.1955 S.O2 1 UNK -0.0305 4 O 0.4272 -0.2722 -2.2609 O.2 1 UNK -0.1743 5 O1 2.6286 -0.4601 -1.1984 O.2 1 UNK -0.1743 6 C2 1.0209 -2.5457 -1.0646 C.3 1 UNK 0.0752 7 C3 1.5711 -3.2187 -2.3237 C.3 1 UNK 0.0240 8 S1 1.3547 -5.0150 -2.1928 S.3 1 UNK -0.0395 9 P -0.7137 -5.2754 -2.5777 P.3 1 UNK 0.3908 10 O2 -1.0253 -6.7208 -2.6428 O.2 1 UNK -0.2458 11 O3 -1.5694 -4.5946 -1.3960 O.3 1 UNK -0.3035 12 C4 -1.5385 -5.0600 -0.0452 C.3 1 UNK 0.0465 13 O4 -1.0900 -4.5817 -3.9810 O.3 1 UNK -0.3035 14 C5 -0.5761 -5.0340 -5.2354 C.3 1 UNK 0.0465 15 H 0.2089 1.6945 1.3677 H 1 UNK 0.0245 16 H1 0.0835 1.7836 -0.3729 H 1 UNK 0.0245 17 H2 1.6526 1.6497 0.3843 H 1 UNK 0.0245 18 H3 -0.4964 -0.4676 0.4307 H 1 UNK 0.0497 19 H4 1.0727 -0.6015 1.1879 H 1 UNK 0.0497 20 H5 -0.0198 -2.7732 -0.9643 H 1 UNK 0.0508 21 H6 1.5492 -2.9071 -0.2071 H 1 UNK 0.0508 22 H7 2.6118 -2.9912 -2.4240 H 1 UNK 0.0398 23 H8 1.0428 -2.8573 -3.1812 H 1 UNK 0.0398 24 H9 -2.1842 -4.4542 0.5556 H 1 UNK 0.0529 25 H10 -0.5387 -4.9973 0.3309 H 1 UNK 0.0529 26 H11 -1.8694 -6.0770 -0.0107 H 1 UNK 0.0529 27 H12 -0.9646 -4.4212 -6.0218 H 1 UNK 0.0529 28 H13 -0.8708 -6.0500 -5.3961 H 1 UNK 0.0529 29 H14 0.4919 -4.9695 -5.2275 H 1 UNK 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 FDBD02201 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0530 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3194 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.2509 5 S 2.2187 -2.7240 -0.4211 S.2 1 UNK 0.0097 6 C2 -0.6723 -2.9193 -1.2091 C.ar 1 UNK 0.0439 7 C3 -0.9302 -3.4546 0.0390 C.ar 1 UNK -0.0485 8 C4 -2.1111 -4.1356 0.2685 C.ar 1 UNK -0.0610 9 C5 -3.0344 -4.2808 -0.7501 C.ar 1 UNK -0.0617 10 C6 -2.7769 -3.7447 -1.9980 C.ar 1 UNK -0.0610 11 C7 -1.5979 -3.0601 -2.2262 C.ar 1 UNK -0.0485 12 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK -0.4418 13 C8 1.8069 -3.4134 -3.3620 C.ar 1 UNK 0.1280 14 C9 3.1699 -3.6483 -3.2529 C.ar 1 UNK -0.0174 15 C10 3.6823 -4.8926 -3.5652 C.ar 1 UNK -0.0280 16 C11 2.8381 -5.9034 -3.9863 C.ar 1 UNK 0.1264 17 C12 1.4795 -5.6717 -4.0963 C.ar 1 UNK -0.0280 18 C13 0.9613 -4.4308 -3.7797 C.ar 1 UNK -0.0174 19 N 3.3898 -7.2356 -4.3202 N.pl3 1 UNK 0.0564 20 O2 4.5866 -7.4407 -4.2240 O.2 1 UNK -0.1261 21 O3 2.6471 -8.1267 -4.6913 O.2 1 UNK -0.1261 22 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 23 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 24 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 25 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 26 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 27 H5 -0.2411 -3.3458 0.7995 H 1 UNK 0.0626 28 H6 -2.3034 -4.5356 1.2002 H 1 UNK 0.0618 29 H7 -3.9159 -4.7894 -0.5789 H 1 UNK 0.0618 30 H8 -3.4649 -3.8556 -2.7592 H 1 UNK 0.0618 31 H9 -1.4087 -2.6541 -3.1559 H 1 UNK 0.0626 32 H10 3.8004 -2.8941 -2.9387 H 1 UNK 0.0655 33 H11 4.6961 -5.0678 -3.4841 H 1 UNK 0.0641 34 H12 0.8520 -6.4264 -4.4152 H 1 UNK 0.0641 35 H13 -0.0539 -4.2608 -3.8539 H 1 UNK 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 FDBD02063 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1182 1.5009 0.0236 C.3 1 UNK -0.0064 2 C1 -0.0210 -0.0028 0.0054 C.2 1 UNK 0.1064 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK -0.0232 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK -0.0806 5 O 0.5048 1.2263 2.3553 O.co2 1 UNK -0.8178 6 N 0.3605 -0.6482 3.5404 N.pl3 1 UNK -0.3534 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK -0.0011 8 C5 0.1611 -2.0995 3.5585 C.3 1 UNK -0.0011 9 O1 -0.0791 -0.6681 -1.1660 O.2 1 UNK -0.4085 10 P -1.0182 -1.9748 -1.2186 P.3 1 UNK 0.5323 11 O2 -2.3889 -1.6147 -0.7920 O.2 1 UNK -0.2153 12 O3 -1.0573 -2.5473 -2.7229 O.3 1 UNK -0.2803 13 C6 -1.8873 -3.6414 -3.1179 C.3 1 UNK 0.0489 14 O4 -0.4271 -3.1006 -0.2311 O.3 1 UNK -0.2803 15 C7 0.8803 -3.6578 -0.3800 C.3 1 UNK 0.0489 16 H -0.0534 1.8503 1.0329 H 1 UNK 0.0308 17 H1 -1.0536 1.8030 -0.3991 H 1 UNK 0.0308 18 H2 0.6834 1.9171 -0.5501 H 1 UNK 0.0308 19 H3 0.0780 -1.7119 1.1578 H 1 UNK 0.0653 20 H4 0.7073 1.1186 4.5865 H 1 UNK 0.0427 21 H5 1.4635 -0.2997 5.2719 H 1 UNK 0.0427 22 H6 -0.2593 -0.0609 5.4396 H 1 UNK 0.0427 23 H7 0.0149 -2.4519 2.5588 H 1 UNK 0.0427 24 H8 -0.7000 -2.3339 4.1488 H 1 UNK 0.0427 25 H9 1.0228 -2.5727 3.9811 H 1 UNK 0.0427 26 H10 -1.7432 -3.8406 -4.1593 H 1 UNK 0.0530 27 H11 -2.9129 -3.3931 -2.9409 H 1 UNK 0.0530 28 H12 -1.6273 -4.5097 -2.5493 H 1 UNK 0.0530 29 H13 1.0488 -4.3825 0.3889 H 1 UNK 0.0530 30 H14 1.6106 -2.8796 -0.3029 H 1 UNK 0.0530 31 H15 0.9605 -4.1285 -1.3376 H 1 UNK 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 FDBD02207 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0558 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.2909 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK 0.4577 5 O1 -0.8499 -2.7626 -0.9914 O.2 1 UNK -0.2322 6 N -1.4100 -2.6985 1.4946 N.2 1 UNK -0.1643 7 C2 -1.1507 -3.9709 1.6262 C.2 1 UNK 0.1367 8 S -1.0675 -5.1142 0.3044 S.3 1 UNK -0.0982 9 C3 -0.6829 -6.6520 1.1481 C.3 1 UNK 0.0096 10 C4 -0.5623 -6.4732 2.6401 C.3 1 UNK 0.0096 11 S1 -0.8300 -4.7718 3.1482 S.3 1 UNK -0.0982 12 O2 -3.2461 -2.2667 -0.3720 O.3 1 UNK -0.2909 13 C5 -3.8198 -3.5429 -0.6625 C.3 1 UNK 0.0558 14 C6 -5.3067 -3.3730 -0.9808 C.3 1 UNK -0.0410 15 H 0.9851 1.8962 0.0028 H 1 UNK 0.0252 16 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0252 17 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 18 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0563 19 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0563 20 H5 0.2449 -7.0284 0.7708 H 1 UNK 0.0388 21 H6 -1.4860 -7.3349 0.9648 H 1 UNK 0.0388 22 H7 0.4190 -6.7724 2.9440 H 1 UNK 0.0388 23 H8 -1.3162 -7.0749 3.1032 H 1 UNK 0.0388 24 H9 -3.7077 -4.1857 0.1855 H 1 UNK 0.0563 25 H10 -3.3216 -3.9744 -1.5054 H 1 UNK 0.0563 26 H11 -5.8048 -2.9415 -0.1379 H 1 UNK 0.0252 27 H12 -5.7363 -4.3285 -1.1983 H 1 UNK 0.0252 28 H13 -5.4187 -2.7302 -1.8288 H 1 UNK 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 FDBD02084 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0525 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3236 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.2303 5 S -0.7146 -2.9437 -1.2009 S.2 1 UNK 0.0032 6 O1 1.3003 -2.1903 -3.0549 O.3 1 UNK -0.3236 7 C2 1.8536 -3.3960 -3.5862 C.3 1 UNK 0.0525 8 C3 2.1402 -3.2117 -5.0777 C.3 1 UNK -0.0411 9 S1 2.4033 -2.8200 -0.2713 S.3 1 UNK -0.0579 10 C4 3.8487 -1.8153 -0.7092 C.3 1 UNK 0.0770 11 Cl 3.6905 -0.1794 0.0322 Cl 1 UNK -0.1133 12 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 13 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 14 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 15 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0561 16 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0561 17 H5 1.1568 -4.1971 -3.4532 H 1 UNK 0.0561 18 H6 2.7642 -3.6266 -3.0739 H 1 UNK 0.0561 19 H7 1.2296 -2.9811 -5.5900 H 1 UNK 0.0252 20 H8 2.5545 -4.1145 -5.4755 H 1 UNK 0.0252 21 H9 2.8370 -2.4106 -5.2107 H 1 UNK 0.0252 22 H10 3.9079 -1.7204 -1.7733 H 1 UNK 0.0548 23 H11 4.7360 -2.2884 -0.3434 H 1 UNK 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 FDBD02057 22 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5428 0.0105 C.3 1 UNK 0.1146 2 C1 -0.4355 1.9604 -1.4240 C.3 1 UNK 0.1146 3 C2 -0.6370 0.6366 -2.1988 C.3 1 UNK 0.1242 4 C3 0.9066 0.5687 -2.2293 C.3 1 UNK 0.1146 5 C4 1.3283 0.1459 -0.7769 C.3 1 UNK 0.1146 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1242 7 C6 -1.0339 -0.3831 -1.0939 C.3 1 UNK 0.1630 8 Cl -2.7221 -0.1083 -0.5237 Cl 1 UNK -0.0970 9 Cl1 -0.8036 -2.0810 -1.6551 Cl 1 UNK -0.0970 10 Cl2 -0.0221 -0.9079 1.5619 Cl 1 UNK -0.1111 11 C7 1.5317 1.4942 -0.0045 C.3 1 UNK 0.1242 12 C8 1.8835 2.5827 -1.0777 C.3 1 UNK 0.1630 13 C9 0.8919 2.1356 -2.2078 C.3 1 UNK 0.1242 14 Cl3 0.9115 3.0562 -3.7579 Cl 1 UNK -0.1111 15 Cl4 1.5053 4.2429 -0.4846 Cl 1 UNK -0.0970 16 Cl5 3.5999 2.4523 -1.6141 Cl 1 UNK -0.0970 17 Cl6 2.4512 1.4945 1.5464 Cl 1 UNK -0.1111 18 Cl7 2.5696 -1.1536 -0.6311 Cl 1 UNK -0.1122 19 Cl8 1.7093 -0.2646 -3.6121 Cl 1 UNK -0.1122 20 Cl9 -1.5839 0.6330 -3.7331 Cl 1 UNK -0.1111 21 Cl10 -1.6832 3.2547 -1.5613 Cl 1 UNK -0.1122 22 Cl11 -0.8318 2.3762 1.3872 Cl 1 UNK -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 FDBD02260 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0852 2.3139 0.8989 C.3 1 UNK -0.0440 2 C1 -2.5446 3.2696 1.9697 C.2 1 UNK -0.0793 3 C2 -2.0741 3.1638 3.1877 C.2 1 UNK -0.0809 4 C3 -1.0735 2.0864 3.5181 C.3 1 UNK -0.0033 5 C4 -0.4105 2.1366 4.8960 C.3 1 UNK 0.0688 6 C5 -0.8079 3.2597 5.8190 C.2 1 UNK 0.3116 7 O -1.4108 3.0194 6.8381 O.2 1 UNK -0.2505 8 O1 -0.4921 4.5269 5.5089 O.3 1 UNK -0.4596 9 C6 -0.9067 5.5573 6.4441 C.3 1 UNK 0.1178 10 C7 -0.4682 6.9055 5.9329 C.ar 1 UNK -0.0074 11 C8 0.2138 7.0019 4.7342 C.ar 1 UNK -0.0549 12 C9 0.6159 8.2384 4.2654 C.ar 1 UNK -0.0585 13 C10 0.3358 9.3788 4.9950 C.ar 1 UNK -0.0502 14 C11 0.7747 10.7269 4.4841 C.3 1 UNK -0.0397 15 C12 -0.3472 9.2826 6.1927 C.ar 1 UNK -0.0556 16 C13 -0.7528 8.0461 6.6598 C.ar 1 UNK -0.0438 17 C14 -1.4975 7.9412 7.9657 C.3 1 UNK -0.0393 18 C15 -1.4613 1.0672 4.5913 C.3 1 UNK -0.0144 19 C16 -2.8353 1.2198 5.2469 C.3 1 UNK -0.0585 20 C17 -0.9731 -0.3713 4.4087 C.3 1 UNK -0.0585 21 C18 -3.5451 4.3470 1.6393 C.3 1 UNK -0.0440 22 H -1.3807 1.6243 1.3147 H 1 UNK 0.0274 23 H1 -1.6216 2.8628 0.1060 H 1 UNK 0.0274 24 H2 -2.9271 1.7761 0.5157 H 1 UNK 0.0274 25 H3 -2.3887 3.8183 3.9210 H 1 UNK 0.0575 26 H4 -0.7205 2.0269 2.5098 H 1 UNK 0.0356 27 H5 0.5987 2.1268 5.2514 H 1 UNK 0.0425 28 H6 -0.4581 5.3745 7.3982 H 1 UNK 0.0749 29 H7 -1.9721 5.5423 6.5421 H 1 UNK 0.0749 30 H8 0.4227 6.1506 4.1894 H 1 UNK 0.0622 31 H9 1.1252 8.3104 3.3707 H 1 UNK 0.0620 32 H10 1.2846 10.6060 3.5512 H 1 UNK 0.0278 33 H11 1.4338 11.1803 5.1947 H 1 UNK 0.0278 34 H12 -0.0826 11.3515 4.3437 H 1 UNK 0.0278 35 H13 -0.5544 10.1337 6.7383 H 1 UNK 0.0623 36 H14 -1.7277 6.9152 8.1636 H 1 UNK 0.0278 37 H15 -2.4049 8.5050 7.9051 H 1 UNK 0.0278 38 H16 -0.8887 8.3289 8.7556 H 1 UNK 0.0278 39 H17 -3.0791 2.2586 5.3265 H 1 UNK 0.0235 40 H18 -2.8152 0.7824 6.2232 H 1 UNK 0.0235 41 H19 -3.5724 0.7251 4.6495 H 1 UNK 0.0235 42 H20 -0.0090 -0.3646 3.9446 H 1 UNK 0.0235 43 H21 -1.6630 -0.9063 3.7901 H 1 UNK 0.0235 44 H22 -0.9058 -0.8491 5.3637 H 1 UNK 0.0235 45 H23 -3.8135 4.2796 0.6057 H 1 UNK 0.0274 46 H24 -3.1133 5.3065 1.8338 H 1 UNK 0.0274 47 H25 -4.4188 4.2199 2.2437 H 1 UNK 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 FDBD01958 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.0021 -0.0041 0.0020 F 1 UNK -0.0331 2 S -0.0198 1.6058 0.0109 S.O2 1 UNK 0.2846 3 O 1.3378 2.0255 0.0002 O.2 1 UNK -0.1092 4 O1 -0.9629 1.9997 -0.9763 O.2 1 UNK -0.1092 5 F1 -0.6269 2.0664 1.4291 F 1 UNK -0.0331 @BOND 1 1 2 1 2 2 3 2 3 2 4 2 4 2 5 1 @MOLECULE FDBD02018 123 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8593 -4.0478 0.6577 C.3 1 UNK -0.0619 2 C1 0.4888 -3.3272 0.7206 C.3 1 UNK -0.0185 3 C2 1.3085 -3.6691 -0.5253 C.3 1 UNK 0.1028 4 C3 1.5513 -5.1829 -0.5798 C.3 1 UNK -0.0156 5 C4 0.5543 -5.8195 -1.5513 C.3 1 UNK -0.0474 6 C5 1.3032 -6.3781 -2.7610 C.3 1 UNK -0.0257 7 C6 0.3292 -6.6292 -3.9127 C.3 1 UNK 0.0712 8 C7 0.5754 -5.5902 -5.0183 C.3 1 UNK 0.0453 9 C8 -0.4242 -5.8015 -6.1572 C.3 1 UNK -0.0530 10 C9 0.3888 -4.2222 -4.4261 C.2 1 UNK 0.1645 11 O 1.3111 -3.7132 -3.8242 O.2 1 UNK -0.2920 12 C10 -0.8635 -3.4852 -4.5508 C.2 1 UNK -0.0044 13 C11 -1.6610 -3.5226 -5.6082 C.2 1 UNK -0.0736 14 C12 -2.8693 -2.6539 -5.4144 C.3 1 UNK -0.0157 15 C13 -2.7009 -1.9730 -4.0354 C.3 1 UNK -0.0271 16 C14 -3.8388 -2.4184 -3.1075 C.3 1 UNK -0.0488 17 C15 -5.2113 -2.0299 -3.6607 C.3 1 UNK -0.0496 18 C16 -5.3074 -2.4917 -5.1019 C.3 1 UNK -0.0352 19 C17 -6.5409 -3.3365 -5.4320 C.3 1 UNK -0.0234 20 C18 -6.0860 -4.2477 -6.5942 C.3 1 UNK 0.0623 21 C19 -4.5468 -4.1416 -6.6749 C.3 1 UNK -0.0229 22 C20 -4.1394 -3.4879 -5.3518 C.3 1 UNK -0.0292 23 O1 -6.6713 -3.8038 -7.8199 O.3 1 UNK -0.3454 24 C21 -7.9208 -4.4260 -8.1262 C.3 1 UNK 0.1883 25 C22 -8.5124 -3.7899 -9.3867 C.3 1 UNK 0.1374 26 C23 -7.5676 -4.0388 -10.5665 C.3 1 UNK 0.1179 27 C24 -7.3508 -5.5470 -10.7234 C.3 1 UNK 0.1128 28 C25 -6.8040 -6.1152 -9.4112 C.3 1 UNK 0.0876 29 C26 -6.6409 -7.6310 -9.5403 C.3 1 UNK -0.0361 30 O2 -7.7155 -5.8224 -8.3500 O.3 1 UNK -0.3431 31 O3 -6.4151 -5.7879 -11.7762 O.3 1 UNK -0.3746 32 C27 -7.0211 -6.0814 -13.0366 C.3 1 UNK 0.0370 33 O4 -8.1458 -3.5103 -11.7617 O.3 1 UNK -0.3714 34 C28 -7.7983 -2.1491 -12.0229 C.3 1 UNK 0.0454 35 C29 -8.4693 -1.6911 -13.3194 C.3 1 UNK -0.0416 36 O5 -9.7872 -4.3736 -9.6629 O.3 1 UNK -0.3721 37 C30 -10.8828 -3.6971 -9.0432 C.3 1 UNK 0.0371 38 C31 -1.3937 -2.5607 -3.4884 C.3 1 UNK 0.0006 39 C32 -0.3644 -1.4882 -3.1441 C.3 1 UNK 0.0521 40 C33 0.4308 -1.9489 -1.9443 C.2 1 UNK 0.3079 41 O6 0.9292 -1.1396 -1.1983 O.2 1 UNK -0.2508 42 O7 0.5806 -3.2599 -1.7125 O.3 1 UNK -0.4613 43 O8 0.5368 -7.9428 -4.4357 O.3 1 UNK -0.3474 44 C34 -0.2545 -8.9514 -3.8045 C.3 1 UNK 0.1603 45 C35 -0.0452 -10.2877 -4.5216 C.3 1 UNK 0.0036 46 C36 -0.8492 -11.3755 -3.8028 C.3 1 UNK -0.0027 47 C37 -0.4156 -11.4294 -2.3347 C.3 1 UNK 0.0054 48 C38 -0.6106 -10.0490 -1.7020 C.3 1 UNK 0.1013 49 C39 -0.1238 -10.0790 -0.2518 C.3 1 UNK -0.0333 50 O9 0.1391 -9.0793 -2.4367 O.3 1 UNK -0.3428 51 N -1.2311 -12.4189 -1.6179 N.4 1 UNK 0.2349 52 C40 -2.6640 -12.1670 -1.8216 C.3 1 UNK -0.0430 53 C41 -0.8745 -13.7860 -2.0205 C.3 1 UNK -0.0430 54 H -1.4325 -3.8087 1.5290 H 1 UNK 0.0231 55 H1 -0.6972 -5.1046 0.6163 H 1 UNK 0.0231 56 H2 -1.3910 -3.7340 -0.2162 H 1 UNK 0.0231 57 H3 1.0205 -3.6410 1.5945 H 1 UNK 0.0298 58 H4 0.3267 -2.2704 0.7619 H 1 UNK 0.0298 59 H5 2.2463 -3.1555 -0.4835 H 1 UNK 0.0733 60 H6 1.4174 -5.6019 0.3956 H 1 UNK 0.0301 61 H7 2.5497 -5.3744 -0.9135 H 1 UNK 0.0301 62 H8 -0.1473 -5.0802 -1.8770 H 1 UNK 0.0267 63 H9 0.0342 -6.6135 -1.0574 H 1 UNK 0.0267 64 H10 1.7758 -7.2991 -2.4902 H 1 UNK 0.0290 65 H11 2.0403 -5.6687 -3.0744 H 1 UNK 0.0290 66 H12 -0.6768 -6.5448 -3.5582 H 1 UNK 0.0604 67 H13 1.5665 -5.6922 -5.4084 H 1 UNK 0.0403 68 H14 -1.4206 -5.7021 -5.7802 H 1 UNK 0.0237 69 H15 -0.2945 -6.7807 -6.5685 H 1 UNK 0.0237 70 H16 -0.2565 -5.0695 -6.9194 H 1 UNK 0.0237 71 H17 -1.4749 -4.0786 -6.4574 H 1 UNK 0.0579 72 H18 -2.9488 -1.9603 -6.2253 H 1 UNK 0.0349 73 H19 -2.7025 -0.9051 -4.1025 H 1 UNK 0.0312 74 H20 -3.7073 -1.9553 -2.1519 H 1 UNK 0.0268 75 H21 -3.8033 -3.4848 -3.0275 H 1 UNK 0.0268 76 H22 -5.3295 -0.9674 -3.6151 H 1 UNK 0.0268 77 H23 -5.9812 -2.4925 -3.0792 H 1 UNK 0.0268 78 H24 -5.3162 -1.5933 -5.6829 H 1 UNK 0.0304 79 H25 -7.3556 -2.7133 -5.7366 H 1 UNK 0.0293 80 H26 -6.8886 -3.8957 -4.5886 H 1 UNK 0.0293 81 H27 -6.3913 -5.2599 -6.4293 H 1 UNK 0.0597 82 H28 -4.2523 -3.5330 -7.5042 H 1 UNK 0.0293 83 H29 -4.0798 -5.0933 -6.8200 H 1 UNK 0.0293 84 H30 -3.9593 -4.2422 -4.6146 H 1 UNK 0.0310 85 H31 -8.5962 -4.2910 -7.3074 H 1 UNK 0.0938 86 H32 -8.6310 -2.7371 -9.2372 H 1 UNK 0.0674 87 H33 -6.6295 -3.5566 -10.3867 H 1 UNK 0.0650 88 H34 -8.2797 -6.0218 -10.9612 H 1 UNK 0.0649 89 H35 -5.8538 -5.6716 -9.1983 H 1 UNK 0.0621 90 H36 -7.5908 -8.0751 -9.7532 H 1 UNK 0.0255 91 H37 -6.2591 -8.0281 -8.6230 H 1 UNK 0.0255 92 H38 -5.9587 -7.8499 -10.3350 H 1 UNK 0.0255 93 H39 -6.2588 -6.2486 -13.7686 H 1 UNK 0.0524 94 H40 -7.6317 -5.2566 -13.3395 H 1 UNK 0.0524 95 H41 -7.6266 -6.9589 -12.9455 H 1 UNK 0.0524 96 H42 -6.7362 -2.0648 -12.1219 H 1 UNK 0.0557 97 H43 -8.1309 -1.5344 -11.2127 H 1 UNK 0.0557 98 H44 -8.1367 -2.3058 -14.1296 H 1 UNK 0.0252 99 H45 -8.2091 -0.6718 -13.5149 H 1 UNK 0.0252 100 H46 -9.5314 -1.7754 -13.2204 H 1 UNK 0.0252 101 H47 -11.7970 -4.1920 -9.2968 H 1 UNK 0.0524 102 H48 -10.9178 -2.6847 -9.3878 H 1 UNK 0.0524 103 H49 -10.7540 -3.7081 -7.9810 H 1 UNK 0.0524 104 H50 -1.5852 -3.0775 -2.5713 H 1 UNK 0.0358 105 H51 -0.8637 -0.5701 -2.9144 H 1 UNK 0.0384 106 H52 0.2893 -1.3291 -3.9761 H 1 UNK 0.0384 107 H53 -1.2875 -8.6771 -3.8548 H 1 UNK 0.0910 108 H54 0.9939 -10.5425 -4.5078 H 1 UNK 0.0316 109 H55 -0.3756 -10.2072 -5.5361 H 1 UNK 0.0316 110 H56 -0.6654 -12.3224 -4.2660 H 1 UNK 0.0322 111 H57 -1.8938 -11.1516 -3.8628 H 1 UNK 0.0322 112 H58 0.6150 -11.7104 -2.2736 H 1 UNK 0.0877 113 H59 -1.6484 -9.7894 -1.7239 H 1 UNK 0.0651 114 H60 0.9140 -10.3386 -0.2292 H 1 UNK 0.0257 115 H61 -0.6852 -10.8054 0.2979 H 1 UNK 0.0257 116 H62 -0.2598 -9.1141 0.1901 H 1 UNK 0.0257 117 H63 -1.0347 -12.3243 -0.6215 H 1 UNK 0.2031 118 H64 -2.8982 -12.2600 -2.8615 H 1 UNK 0.0778 119 H65 -2.9031 -11.1785 -1.4892 H 1 UNK 0.0778 120 H66 -3.2343 -12.8790 -1.2625 H 1 UNK 0.0778 121 H67 -1.0711 -13.9131 -3.0646 H 1 UNK 0.0778 122 H68 -1.4576 -14.4865 -1.4599 H 1 UNK 0.0778 123 H69 0.1649 -13.9542 -1.8302 H 1 UNK 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 FDBD02086 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0455 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3140 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3077 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0225 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3140 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0455 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.3099 8 C2 -1.1215 -2.8193 -1.4698 C.3 1 UNK 0.0656 9 C3 -1.2577 -4.3263 -1.2436 C.3 1 UNK 0.0174 10 S1 -2.9163 -4.8652 -1.7427 S.3 1 UNK -0.1619 11 C4 -2.8849 -6.6474 -1.4059 C.3 1 UNK -0.0180 12 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 14 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 15 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 16 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 17 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 18 H6 -1.2712 -2.5992 -2.5062 H 1 UNK 0.0573 19 H7 -1.8549 -2.3033 -0.8860 H 1 UNK 0.0573 20 H8 -1.1080 -4.5464 -0.2072 H 1 UNK 0.0399 21 H9 -0.5243 -4.8423 -1.8274 H 1 UNK 0.0399 22 H10 -3.8294 -7.0766 -1.6678 H 1 UNK 0.0340 23 H11 -2.6952 -6.8105 -0.3656 H 1 UNK 0.0340 24 H12 -2.1115 -7.1064 -1.9857 H 1 UNK 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 FDBD02211 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0456 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3125 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3300 4 O1 -2.1456 -0.5871 -1.1891 O.2 1 UNK -0.2607 5 N -0.9203 -2.5300 -0.0027 N.3 1 UNK -0.2072 6 C1 -2.1190 -3.3790 0.0041 C.3 1 UNK 0.1605 7 C2 -1.8201 -4.6894 -0.7270 C.3 1 UNK 0.2295 8 Cl -3.2915 -5.7314 -0.7186 Cl 1 UNK -0.0791 9 Cl1 -1.3459 -4.3329 -2.4296 Cl 1 UNK -0.0791 10 Cl2 -0.4708 -5.5479 0.1055 Cl 1 UNK -0.0791 11 O2 -2.4949 -3.6616 1.3536 O.3 1 UNK -0.3727 12 S -2.4625 -0.4708 1.7541 S.3 1 UNK -0.0572 13 C3 -1.3220 -0.9099 3.0946 C.3 1 UNK -0.0081 14 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 15 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 16 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 17 H3 -0.3597 -2.7377 0.8237 H 1 UNK 0.1348 18 H4 -2.9197 -2.8695 -0.4900 H 1 UNK 0.0812 19 H5 -1.7690 -4.1235 1.8015 H 1 UNK 0.2116 20 H6 -1.7943 -0.7306 4.0378 H 1 UNK 0.0346 21 H7 -0.4370 -0.3132 3.0197 H 1 UNK 0.0346 22 H8 -1.0619 -1.9449 3.0169 H 1 UNK 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 FDBD02190 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.4181 -2.7734 0.1621 C.3 1 UNK -0.0645 2 C1 -4.0465 -2.1320 0.3816 C.3 1 UNK -0.0464 3 C2 -2.9662 -3.0067 -0.2576 C.3 1 UNK 0.0029 4 S -1.3400 -2.2462 0.0026 S.3 1 UNK -0.0617 5 P -0.9327 -2.6760 2.0382 P.3 1 UNK 0.2792 6 S1 0.8044 -2.1419 2.4504 S.2 1 UNK 0.0163 7 O -1.9748 -1.8813 2.9735 O.3 1 UNK -0.3150 8 C3 -2.2942 -0.5013 2.7847 C.3 1 UNK 0.0534 9 C4 -3.2196 -0.0335 3.9097 C.3 1 UNK -0.0411 10 O1 -1.0822 -4.2587 2.2928 O.3 1 UNK -0.4378 11 C5 -0.0489 -4.9973 1.8064 C.ar 1 UNK 0.1283 12 C6 -0.0952 -5.4832 0.5080 C.ar 1 UNK -0.0185 13 C7 0.9532 -6.2335 0.0132 C.ar 1 UNK -0.0449 14 C8 2.0547 -6.5013 0.8162 C.ar 1 UNK 0.0078 15 C9 2.1002 -6.0138 2.1163 C.ar 1 UNK -0.0449 16 C10 1.0530 -5.2592 2.6072 C.ar 1 UNK -0.0185 17 S2 3.3929 -7.4591 0.1864 S.3 1 UNK -0.1286 18 C11 4.5457 -7.5191 1.5857 C.3 1 UNK -0.0135 19 H -6.1736 -2.1616 0.6092 H 1 UNK 0.0230 20 H1 -5.4337 -3.7445 0.6111 H 1 UNK 0.0230 21 H2 -5.6063 -2.8626 -0.8874 H 1 UNK 0.0230 22 H3 -3.8583 -2.0428 1.4311 H 1 UNK 0.0271 23 H4 -4.0310 -1.1609 -0.0674 H 1 UNK 0.0271 24 H5 -3.1544 -3.0960 -1.3071 H 1 UNK 0.0381 25 H6 -2.9817 -3.9778 0.1914 H 1 UNK 0.0381 26 H7 -2.7856 -0.3746 1.8427 H 1 UNK 0.0562 27 H8 -1.3948 0.0781 2.7985 H 1 UNK 0.0562 28 H9 -4.1190 -0.6129 3.8958 H 1 UNK 0.0252 29 H10 -3.4588 0.9998 3.7683 H 1 UNK 0.0252 30 H11 -2.7282 -0.1602 4.8517 H 1 UNK 0.0252 31 H12 -0.9135 -5.2839 -0.0884 H 1 UNK 0.0654 32 H13 0.9184 -6.5951 -0.9527 H 1 UNK 0.0630 33 H14 2.9162 -6.2155 2.7150 H 1 UNK 0.0630 34 H15 1.0902 -4.8900 3.5702 H 1 UNK 0.0654 35 H16 5.4107 -8.0860 1.3112 H 1 UNK 0.0344 36 H17 4.0666 -7.9823 2.4229 H 1 UNK 0.0344 37 H18 4.8398 -6.5244 1.8485 H 1 UNK 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 FDBD02302 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK -0.0011 5 C4 1.3569 -1.9794 -0.9999 C.2 1 UNK -0.0499 6 C5 2.0458 -2.0681 -2.1145 C.2 1 UNK 0.1029 7 Cl 2.9500 -0.7013 -2.6872 Cl 1 UNK -0.0708 8 Cl1 2.0522 -3.5521 -3.0152 Cl 1 UNK -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK 0.0689 10 C7 1.3173 0.1591 2.2350 C.2 1 UNK 0.3116 11 O 1.2481 1.3624 2.1509 O.2 1 UNK -0.2505 12 O1 1.9428 -0.4059 3.2796 O.3 1 UNK -0.4595 13 C8 2.5125 0.4901 4.2701 C.3 1 UNK 0.1230 14 C9 3.1686 -0.3178 5.3600 C.ar 1 UNK 0.0657 15 C10 2.4362 -0.7105 6.4666 C.ar 1 UNK 0.1677 16 C11 3.0397 -1.4541 7.4690 C.ar 1 UNK 0.1617 17 C12 4.3745 -1.8038 7.3630 C.ar 1 UNK 0.0145 18 C13 5.1068 -1.4115 6.2562 C.ar 1 UNK 0.1617 19 C14 4.5020 -0.6719 5.2515 C.ar 1 UNK 0.1677 20 F 5.2168 -0.2893 4.1708 F 1 UNK -0.2020 21 F1 6.4099 -1.7528 6.1527 F 1 UNK -0.2024 22 F2 2.3249 -1.8371 8.5495 F 1 UNK -0.2024 23 F3 1.1333 -0.3688 6.5703 F 1 UNK -0.2020 24 H -1.0194 1.8680 0.1730 H 1 UNK 0.0235 25 H1 0.3352 1.8925 -0.9305 H 1 UNK 0.0235 26 H2 0.6136 1.8868 0.7945 H 1 UNK 0.0235 27 H3 -2.1048 -0.0924 -0.3591 H 1 UNK 0.0235 28 H4 -1.3477 -1.6554 -0.1672 H 1 UNK 0.0235 29 H5 -1.1313 -0.7559 -1.6495 H 1 UNK 0.0235 30 H6 2.3016 -0.3873 -0.6047 H 1 UNK 0.0357 31 H7 0.8194 -2.7919 -0.6595 H 1 UNK 0.0598 32 H8 0.4269 -1.4700 1.8656 H 1 UNK 0.0425 33 H9 1.7371 1.0948 4.6920 H 1 UNK 0.0750 34 H10 3.2419 1.1193 3.8043 H 1 UNK 0.0750 35 H11 4.8238 -2.3571 8.1093 H 1 UNK 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 FDBD02055 26 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0186 1.5219 0.0104 C.2 1 UNK -0.0842 2 C1 1.2256 1.9580 0.0009 C.2 1 UNK -0.0842 3 C2 2.1636 0.7554 -0.0251 C.3 1 UNK -0.0172 4 C3 1.2770 -0.2088 -0.9153 C.3 1 UNK -0.0398 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0172 6 C5 0.5780 -0.5014 1.3450 C.3 1 UNK -0.0024 7 C6 2.0550 0.0185 1.3276 C.3 1 UNK -0.0024 8 C7 2.1349 0.9292 2.5713 C.3 1 UNK 0.1196 9 C8 1.1962 2.1185 2.3772 C.2 1 UNK 0.0585 10 C9 -0.0510 1.6776 2.3924 C.2 1 UNK 0.0585 11 C10 -0.0282 0.1642 2.5987 C.3 1 UNK 0.1196 12 C11 1.2264 0.0921 3.5624 C.3 1 UNK 0.1663 13 Cl 1.8243 -1.5894 3.7905 Cl 1 UNK -0.0964 14 Cl1 0.9443 0.9463 5.1209 Cl 1 UNK -0.0964 15 Cl2 -1.5470 -0.5692 3.2470 Cl 1 UNK -0.1086 16 Cl3 -1.4715 2.6647 2.2304 Cl 1 UNK -0.0851 17 Cl4 1.6754 3.7785 2.1935 Cl 1 UNK -0.0851 18 Cl5 3.7908 1.3198 3.1799 Cl 1 UNK -0.1086 19 H -0.8644 2.1131 0.0216 H 1 UNK 0.0572 20 H1 1.5164 2.9481 0.0096 H 1 UNK 0.0572 21 H2 3.1712 0.9962 -0.2929 H 1 UNK 0.0347 22 H3 1.6315 -1.2182 -0.9339 H 1 UNK 0.0277 23 H4 1.1965 -0.0170 -1.9649 H 1 UNK 0.0277 24 H5 -0.9412 -0.4484 -0.2381 H 1 UNK 0.0347 25 H6 0.4058 -1.5553 1.4119 H 1 UNK 0.0331 26 H7 2.8510 -0.6942 1.3849 H 1 UNK 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 FDBD01852 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3776 0.0096 C.ar 1 UNK -0.0431 2 C1 1.1849 2.0698 0.0019 C.ar 1 UNK -0.0504 3 C2 2.3651 1.3426 -0.0133 C.ar 1 UNK 0.0181 4 C3 2.3054 -0.0383 -0.0202 C.ar 1 UNK 0.0360 5 N 1.1443 -0.6632 -0.0129 N.ar 1 UNK -0.2628 6 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK 0.0276 7 C5 3.6964 2.0488 -0.0227 C.3 1 UNK 0.0048 8 C6 4.2682 2.0722 -1.4559 C.3 1 UNK -0.0005 9 C7 5.7864 1.8468 -1.2302 C.3 1 UNK -0.0071 10 C8 5.7823 0.8670 -0.0304 C.3 1 UNK -0.0329 11 N1 4.6579 1.3179 0.8230 N.4 1 UNK 0.2325 12 H -0.9136 1.8879 0.0209 H 1 UNK 0.0633 13 H1 1.2002 3.1017 0.0074 H 1 UNK 0.0623 14 H2 3.1796 -0.5866 -0.0312 H 1 UNK 0.0834 15 H3 -0.8880 -0.5263 0.0081 H 1 UNK 0.0829 16 H4 3.5504 3.0437 0.3430 H 1 UNK 0.0904 17 H5 4.0854 3.0151 -1.9274 H 1 UNK 0.0325 18 H6 3.8245 1.3408 -2.0987 H 1 UNK 0.0325 19 H7 6.2845 2.7616 -0.9853 H 1 UNK 0.0319 20 H8 6.3039 1.4779 -2.0910 H 1 UNK 0.0319 21 H9 6.7073 0.9224 0.5046 H 1 UNK 0.0814 22 H10 5.6707 -0.1509 -0.3407 H 1 UNK 0.0814 23 H11 4.2005 0.5100 1.2455 H 1 UNK 0.2020 24 H12 5.0034 1.9250 1.5663 H 1 UNK 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 FDBD01941 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK 0.3420 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK -0.0541 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK -0.0541 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK -0.0541 5 N -0.7081 2.2712 1.2173 N.pl3 1 UNK 0.0750 6 O -1.1525 1.4692 2.0190 O.2 1 UNK -0.1274 7 O1 -0.8338 3.4660 1.4176 O.2 1 UNK -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 FDBD02152 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0120 3 N -1.3723 -0.5112 0.0124 N.pl3 1 UNK -0.3001 4 C2 -2.0716 -0.7579 -1.2510 C.3 1 UNK 0.0120 5 C3 -1.8159 -2.1971 -1.7029 C.3 1 UNK -0.0493 6 C4 -2.0101 -0.7571 1.2158 C.ar 1 UNK 0.2211 7 N1 -3.2512 -1.2206 1.2064 N.ar 1 UNK -0.2194 8 C5 -3.8932 -1.4677 2.3380 C.ar 1 UNK 0.0469 9 C6 -5.3047 -1.9953 2.3136 C.3 1 UNK -0.0221 10 C7 -3.2542 -1.2368 3.5419 C.ar 1 UNK 0.0215 11 C8 -1.9486 -0.7490 3.5192 C.ar 1 UNK 0.2268 12 N2 -1.3627 -0.5284 2.3485 N.ar 1 UNK -0.1790 13 O -1.2850 -0.5080 4.6759 O.3 1 UNK -0.4079 14 P -0.4496 -1.7694 5.2266 P.3 1 UNK 0.3625 15 S 0.4858 -2.5568 3.8202 S.2 1 UNK 0.0363 16 O1 0.5898 -1.2747 6.3521 O.3 1 UNK -0.3020 17 C9 1.6799 -2.0766 6.8112 C.3 1 UNK 0.0548 18 C10 2.4648 -1.3086 7.8765 C.3 1 UNK -0.0410 19 O2 -1.4619 -2.8453 5.8667 O.3 1 UNK -0.3020 20 C11 -2.2928 -3.6983 5.0767 C.3 1 UNK 0.0548 21 C12 -3.1261 -4.5930 5.9965 C.3 1 UNK -0.0410 22 H 0.9851 1.8962 0.0028 H 1 UNK 0.0245 23 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0245 24 H2 -0.5362 1.8802 -0.8565 H 1 UNK 0.0245 25 H3 0.5196 -0.3585 0.8689 H 1 UNK 0.0462 26 H4 0.5030 -0.3492 -0.8783 H 1 UNK 0.0462 27 H5 -1.7108 -0.0805 -1.9966 H 1 UNK 0.0462 28 H6 -3.1221 -0.6090 -1.1122 H 1 UNK 0.0462 29 H7 -0.7654 -2.3460 -1.8417 H 1 UNK 0.0245 30 H8 -2.3267 -2.3773 -2.6257 H 1 UNK 0.0245 31 H9 -2.1767 -2.8745 -0.9573 H 1 UNK 0.0245 32 H10 -5.6256 -2.1085 1.2992 H 1 UNK 0.0293 33 H11 -5.9513 -1.3077 2.8176 H 1 UNK 0.0293 34 H12 -5.3393 -2.9443 2.8067 H 1 UNK 0.0293 35 H13 -3.7330 -1.4214 4.4373 H 1 UNK 0.0689 36 H14 2.3251 -2.3059 5.9890 H 1 UNK 0.0562 37 H15 1.3020 -2.9848 7.2322 H 1 UNK 0.0562 38 H16 2.8427 -0.4004 7.4555 H 1 UNK 0.0252 39 H17 3.2810 -1.9091 8.2202 H 1 UNK 0.0252 40 H18 1.8197 -1.0793 8.6987 H 1 UNK 0.0252 41 H19 -1.6804 -4.3077 4.4455 H 1 UNK 0.0562 42 H20 -2.9446 -3.1019 4.4731 H 1 UNK 0.0562 43 H21 -2.4743 -5.1895 6.6001 H 1 UNK 0.0252 44 H22 -3.7482 -5.2317 5.4049 H 1 UNK 0.0252 45 H23 -3.7385 -3.9836 6.6278 H 1 UNK 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 FDBD02089 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0538 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3110 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3082 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0226 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3110 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0538 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0411 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.3099 10 C4 3.3841 -2.0143 -2.4355 C.3 1 UNK 0.0656 11 C5 4.1488 -2.2329 -3.7425 C.3 1 UNK 0.0176 12 S1 5.9257 -2.0185 -3.4467 S.3 1 UNK -0.1587 13 C6 6.6502 -2.3120 -5.0836 C.3 1 UNK -0.0091 14 C7 8.1710 -2.1656 -5.0018 C.3 1 UNK -0.0562 15 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 16 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 17 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 18 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 19 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 20 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 21 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 22 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 23 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 24 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 25 H10 3.7127 -2.7255 -1.7068 H 1 UNK 0.0573 26 H11 3.5688 -1.0237 -2.0757 H 1 UNK 0.0573 27 H12 3.8202 -1.5217 -4.4712 H 1 UNK 0.0399 28 H13 3.9641 -3.2235 -4.1023 H 1 UNK 0.0399 29 H14 6.2601 -1.5988 -5.7794 H 1 UNK 0.0374 30 H15 6.4041 -3.3006 -5.4106 H 1 UNK 0.0374 31 H16 8.4171 -1.1769 -4.6748 H 1 UNK 0.0238 32 H17 8.5984 -2.3387 -5.9673 H 1 UNK 0.0238 33 H18 8.5611 -2.8788 -4.3060 H 1 UNK 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 FDBD02010 139 145 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1795 3.0808 -2.8425 C.3 1 UNK -0.0650 2 C1 2.4386 1.5755 -2.9314 C.3 1 UNK -0.0509 3 C2 3.6378 1.2117 -2.0537 C.3 1 UNK -0.0171 4 C3 4.8988 1.8733 -2.6132 C.3 1 UNK -0.0601 5 C4 3.8203 -0.3073 -2.0437 C.3 1 UNK 0.0708 6 C5 4.9381 -0.6798 -1.0714 C.3 1 UNK 0.0011 7 C6 4.4260 -0.5455 0.3641 C.3 1 UNK -0.0566 8 C7 5.3837 -2.0948 -1.3096 C.2 1 UNK -0.0777 9 C8 5.0597 -2.7584 -2.3777 C.2 1 UNK -0.0290 10 C9 4.2197 -2.1762 -3.4847 C.3 1 UNK 0.1935 11 C10 4.8580 -2.5472 -4.8225 C.3 1 UNK 0.0426 12 C11 3.9686 -2.0975 -5.9831 C.3 1 UNK 0.1107 13 C12 2.5652 -2.6704 -5.8076 C.3 1 UNK 0.0113 14 C13 2.0071 -2.2734 -4.4429 C.3 1 UNK 0.0690 15 C14 0.6487 -2.9475 -4.2310 C.3 1 UNK -0.0078 16 C15 -0.4399 -2.2098 -4.9647 C.2 1 UNK -0.0801 17 C16 -1.2039 -2.8632 -5.8076 C.2 1 UNK -0.0475 18 C17 -0.9695 -4.3331 -6.0509 C.3 1 UNK -0.0413 19 C18 -2.3292 -2.1620 -6.5236 C.3 1 UNK 0.0884 20 C19 -2.1514 -2.3257 -8.0382 C.3 1 UNK 0.0048 21 C20 -3.0766 -1.3530 -8.7724 C.3 1 UNK -0.0563 22 C21 -0.7201 -2.0271 -8.3857 C.2 1 UNK -0.0784 23 C22 -0.1357 -2.5117 -9.4763 C.2 1 UNK -0.0652 24 C23 1.2817 -2.1705 -9.6781 C.2 1 UNK -0.0578 25 C24 2.0219 -2.7059 -10.6317 C.2 1 UNK -0.0094 26 C25 1.6577 -3.6777 -11.7209 C.3 1 UNK 0.0724 27 O 2.7652 -3.8210 -12.6093 O.3 1 UNK -0.3661 28 C26 3.8950 -3.0855 -12.1364 C.3 1 UNK 0.1222 29 C27 5.0835 -4.0242 -11.9545 C.3 1 UNK 0.1052 30 C28 6.1394 -3.3898 -11.0823 C.2 1 UNK -0.0450 31 C29 5.7469 -2.8883 -9.9197 C.2 1 UNK -0.0658 32 C30 4.2657 -3.0214 -9.6435 C.3 1 UNK 0.1099 33 C31 3.8866 -2.3228 -8.3672 C.2 1 UNK 0.3175 34 O1 3.0014 -1.5004 -8.3705 O.2 1 UNK -0.2501 35 O2 4.5281 -2.6104 -7.2253 O.3 1 UNK -0.4606 36 C32 3.5031 -2.4179 -10.8207 C.3 1 UNK 0.1344 37 O3 3.7172 -1.0118 -10.8863 O.3 1 UNK -0.3804 38 C33 7.5816 -3.3292 -11.5155 C.3 1 UNK -0.0413 39 O4 4.6371 -5.2354 -11.3414 O.3 1 UNK -0.3848 40 O5 -2.3140 -0.7727 -6.1895 O.3 1 UNK -0.3432 41 C34 -3.0982 -0.4424 -5.0414 C.3 1 UNK 0.1628 42 C35 -2.9107 1.0390 -4.7040 C.3 1 UNK 0.0273 43 C36 -3.4175 1.8890 -5.8733 C.3 1 UNK 0.0915 44 C37 -4.8824 1.5365 -6.1492 C.3 1 UNK 0.1137 45 C38 -4.9937 0.0358 -6.4307 C.3 1 UNK 0.0875 46 C39 -6.4621 -0.3350 -6.6484 C.3 1 UNK -0.0361 47 O6 -4.4772 -0.6963 -5.3171 O.3 1 UNK -0.3456 48 O7 -5.3451 2.2720 -7.2836 O.3 1 UNK -0.3429 49 C40 -6.0493 3.4703 -6.9516 C.3 1 UNK 0.1629 50 C41 -6.2082 4.3333 -8.2060 C.3 1 UNK 0.0301 51 C42 -7.0158 5.5867 -7.8551 C.3 1 UNK 0.1077 52 C43 -8.3649 5.1631 -7.2662 C.3 1 UNK 0.0306 53 C44 -8.1228 4.2680 -6.0480 C.3 1 UNK 0.1036 54 C45 -7.3755 5.0601 -4.9733 C.3 1 UNK -0.0332 55 O8 -7.3403 3.1373 -6.4372 O.3 1 UNK -0.3426 56 N -9.1188 6.3561 -6.8582 N.4 1 UNK 0.2307 57 C46 -10.5635 6.0901 -6.8545 C.3 1 UNK -0.0444 58 O9 -6.2972 6.3655 -6.8964 O.3 1 UNK -0.3739 59 C47 -5.4175 7.3319 -7.4746 C.3 1 UNK 0.0371 60 O10 -3.3123 3.2742 -5.5382 O.3 1 UNK -0.3770 61 C48 -2.0643 3.8672 -5.9027 C.3 1 UNK 0.0369 62 O11 2.8993 -2.7135 -3.4146 O.3 1 UNK -0.3413 63 O12 4.1647 -0.7552 -3.3584 O.3 1 UNK -0.3409 64 H 1.3408 3.3352 -3.4563 H 1 UNK 0.0230 65 H1 3.0440 3.6122 -3.1818 H 1 UNK 0.0230 66 H2 1.9724 3.3477 -1.8272 H 1 UNK 0.0230 67 H3 2.6457 1.3086 -3.9467 H 1 UNK 0.0266 68 H4 1.5741 1.0441 -2.5921 H 1 UNK 0.0266 69 H5 3.4669 1.5570 -1.0555 H 1 UNK 0.0323 70 H6 5.0697 1.5281 -3.6115 H 1 UNK 0.0233 71 H7 5.7374 1.6189 -1.9993 H 1 UNK 0.0233 72 H8 4.7711 2.9356 -2.6201 H 1 UNK 0.0233 73 H9 2.9081 -0.7735 -1.7349 H 1 UNK 0.0605 74 H10 5.7679 -0.0222 -1.2258 H 1 UNK 0.0365 75 H11 3.5969 -1.2059 0.5102 H 1 UNK 0.0236 76 H12 4.1138 0.4630 0.5385 H 1 UNK 0.0236 77 H13 5.2092 -0.7997 1.0474 H 1 UNK 0.0236 78 H14 5.9698 -2.5571 -0.5970 H 1 UNK 0.0574 79 H15 5.3933 -3.7304 -2.4728 H 1 UNK 0.0622 80 H16 4.9875 -3.6083 -4.8687 H 1 UNK 0.0357 81 H17 5.8054 -2.0563 -4.9020 H 1 UNK 0.0357 82 H18 3.9204 -1.0288 -6.0044 H 1 UNK 0.0736 83 H19 2.6066 -3.7373 -5.8770 H 1 UNK 0.0326 84 H20 1.9283 -2.2818 -6.5746 H 1 UNK 0.0326 85 H21 1.8995 -1.2095 -4.4042 H 1 UNK 0.0601 86 H22 0.4219 -2.9566 -3.1854 H 1 UNK 0.0332 87 H23 0.7004 -3.9460 -4.6120 H 1 UNK 0.0332 88 H24 -0.5835 -1.2002 -4.8060 H 1 UNK 0.0573 89 H25 -0.1370 -4.6632 -5.4653 H 1 UNK 0.0275 90 H26 -0.7622 -4.4943 -7.0882 H 1 UNK 0.0275 91 H27 -1.8430 -4.8845 -5.7718 H 1 UNK 0.0275 92 H28 -3.2635 -2.5901 -6.2256 H 1 UNK 0.0650 93 H29 -2.3975 -3.3248 -8.3317 H 1 UNK 0.0369 94 H30 -2.8390 -0.3498 -8.4860 H 1 UNK 0.0236 95 H31 -4.0935 -1.5657 -8.5161 H 1 UNK 0.0236 96 H32 -2.9444 -1.4633 -9.8285 H 1 UNK 0.0236 97 H33 -0.1709 -1.4235 -7.7541 H 1 UNK 0.0576 98 H34 -0.6513 -3.0995 -10.1499 H 1 UNK 0.0615 99 H35 1.7171 -1.4812 -9.0454 H 1 UNK 0.0619 100 H36 0.8106 -3.3094 -12.2610 H 1 UNK 0.0608 101 H37 1.4160 -4.6271 -11.2905 H 1 UNK 0.0608 102 H38 4.1859 -2.3346 -12.8410 H 1 UNK 0.0658 103 H39 5.5078 -4.2279 -12.9154 H 1 UNK 0.0667 104 H40 6.3997 -2.4427 -9.2561 H 1 UNK 0.0581 105 H41 4.0172 -4.0559 -9.5292 H 1 UNK 0.0489 106 H42 3.2266 -0.6448 -11.6383 H 1 UNK 0.2108 107 H43 7.6846 -3.7865 -12.4774 H 1 UNK 0.0275 108 H44 8.1894 -3.8506 -10.8058 H 1 UNK 0.0275 109 H45 7.8947 -2.3075 -11.5709 H 1 UNK 0.0275 110 H46 4.2553 -5.0362 -10.4722 H 1 UNK 0.2103 111 H47 -2.7840 -1.0402 -4.2115 H 1 UNK 0.0911 112 H48 -1.8728 1.2400 -4.5387 H 1 UNK 0.0340 113 H49 -3.4621 1.2791 -3.8190 H 1 UNK 0.0340 114 H50 -2.8291 1.6925 -6.7451 H 1 UNK 0.0624 115 H51 -5.4799 1.7878 -5.2979 H 1 UNK 0.0649 116 H52 -4.4315 -0.2056 -7.3085 H 1 UNK 0.0621 117 H53 -7.0248 -0.0938 -5.7708 H 1 UNK 0.0255 118 H54 -6.5398 -1.3840 -6.8447 H 1 UNK 0.0255 119 H55 -6.8487 0.2134 -7.4819 H 1 UNK 0.0255 120 H56 -5.4992 4.0134 -6.2118 H 1 UNK 0.0911 121 H57 -6.7221 3.7761 -8.9612 H 1 UNK 0.0341 122 H58 -5.2437 4.6175 -8.5718 H 1 UNK 0.0341 123 H59 -7.1750 6.1729 -8.7360 H 1 UNK 0.0655 124 H60 -8.9260 4.6252 -8.0016 H 1 UNK 0.0902 125 H61 -9.0616 3.9352 -5.6570 H 1 UNK 0.0652 126 H62 -6.4366 5.3931 -5.3638 H 1 UNK 0.0257 127 H63 -7.2060 4.4342 -4.1221 H 1 UNK 0.0257 128 H64 -7.9613 5.9069 -4.6823 H 1 UNK 0.0257 129 H65 -8.9210 7.1149 -7.5105 H 1 UNK 0.2015 130 H66 -8.8333 6.6135 -5.9134 H 1 UNK 0.2015 131 H67 -10.8786 5.8183 -7.8403 H 1 UNK 0.0777 132 H68 -11.0873 6.9694 -6.5423 H 1 UNK 0.0777 133 H69 -10.7769 5.2889 -6.1782 H 1 UNK 0.0777 134 H70 -4.9191 7.8712 -6.6964 H 1 UNK 0.0524 135 H71 -5.9821 8.0136 -8.0758 H 1 UNK 0.0524 136 H72 -4.6926 6.8345 -8.0846 H 1 UNK 0.0524 137 H73 -2.0638 4.8992 -5.6202 H 1 UNK 0.0524 138 H74 -1.9268 3.7870 -6.9608 H 1 UNK 0.0524 139 H75 -1.2678 3.3594 -5.4001 H 1 UNK 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 FDBD02080 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5213 -8.7317 -2.7921 C.3 1 UNK -0.0306 2 C1 -0.7460 -8.1688 -2.1454 C.3 1 UNK 0.0897 3 O -0.5644 -6.7536 -1.8763 O.3 1 UNK -0.4643 4 C2 -1.5918 -6.1051 -1.3055 C.2 1 UNK 0.3176 5 O1 -2.6091 -6.7003 -1.0396 O.2 1 UNK -0.2499 6 C3 -1.4764 -4.6347 -0.9964 C.3 1 UNK 0.1020 7 S -2.9337 -4.0976 -0.0592 S.3 1 UNK -0.0298 8 P -2.5429 -4.8303 1.8914 P.3 1 UNK 0.3917 9 O2 -3.5780 -4.3294 2.8231 O.2 1 UNK -0.2458 10 O3 -2.5691 -6.4400 1.8753 O.3 1 UNK -0.3005 11 C4 -3.7475 -7.1964 1.5902 C.3 1 UNK 0.0549 12 C5 -3.4235 -8.6902 1.6582 C.3 1 UNK -0.0410 13 O4 -1.0940 -4.3219 2.3753 O.3 1 UNK -0.3005 14 C6 -0.7877 -2.9444 2.6007 C.3 1 UNK 0.0549 15 C7 0.6990 -2.8001 2.9317 C.3 1 UNK -0.0410 16 H 0.3875 -9.7746 -2.9904 H 1 UNK 0.0262 17 H1 1.3499 -8.5983 -2.1284 H 1 UNK 0.0262 18 H2 0.7128 -8.2158 -3.7098 H 1 UNK 0.0262 19 H3 -0.9375 -8.6847 -1.2277 H 1 UNK 0.0694 20 H4 -1.5746 -8.3022 -2.8091 H 1 UNK 0.0694 21 H5 -1.4165 -4.0817 -1.9105 H 1 UNK 0.0496 22 H6 -0.5948 -4.4605 -0.4157 H 1 UNK 0.0496 23 H7 -4.0997 -6.9521 0.6098 H 1 UNK 0.0562 24 H8 -4.5043 -6.9624 2.3096 H 1 UNK 0.0562 25 H9 -2.6667 -8.9241 0.9388 H 1 UNK 0.0252 26 H10 -4.3058 -9.2566 1.4447 H 1 UNK 0.0252 27 H11 -3.0714 -8.9345 2.6386 H 1 UNK 0.0252 28 H12 -1.3724 -2.5782 3.4186 H 1 UNK 0.0562 29 H13 -1.0134 -2.3801 1.7201 H 1 UNK 0.0562 30 H14 0.9247 -3.3644 3.8123 H 1 UNK 0.0252 31 H15 0.9284 -1.7687 3.1005 H 1 UNK 0.0252 32 H16 1.2837 -3.1663 2.1138 H 1 UNK 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 FDBD02279 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9062 1.5439 -0.3741 C.3 1 UNK -0.0468 2 C1 2.7635 0.6494 0.0323 C.2 1 UNK -0.0907 3 C2 2.1367 -0.0636 -0.8704 C.2 1 UNK -0.0838 4 C3 2.5585 0.0106 -2.3153 C.3 1 UNK -0.0036 5 C4 1.6660 -0.6804 -3.3481 C.3 1 UNK 0.0688 6 C5 1.5349 -0.0297 -4.7011 C.2 1 UNK 0.3116 7 O 2.1599 0.9734 -4.9521 O.2 1 UNK -0.2505 8 O1 0.7238 -0.5645 -5.6273 O.3 1 UNK -0.4595 9 C6 0.6469 0.1155 -6.9079 C.3 1 UNK 0.1230 10 C7 -0.3050 -0.6235 -7.8127 C.ar 1 UNK 0.0657 11 C8 0.1643 -1.6345 -8.6331 C.ar 1 UNK 0.1680 12 C9 -0.7115 -2.3147 -9.4652 C.ar 1 UNK 0.1670 13 C10 -2.0549 -1.9828 -9.4755 C.ar 1 UNK 0.0540 14 C11 -3.0069 -2.7223 -10.3800 C.3 1 UNK 0.0779 15 O2 -3.5374 -3.8552 -9.6891 O.3 1 UNK -0.3782 16 C12 -4.4564 -4.6294 -10.4623 C.3 1 UNK 0.0369 17 C13 -2.5243 -0.9722 -8.6548 C.ar 1 UNK 0.1670 18 C14 -1.6494 -0.2952 -7.8192 C.ar 1 UNK 0.1680 19 F -2.1076 0.6911 -7.0177 F 1 UNK -0.2020 20 F1 -3.8358 -0.6482 -8.6648 F 1 UNK -0.2020 21 F2 -0.2532 -3.3013 -10.2664 F 1 UNK -0.2020 22 F3 1.4759 -1.9582 -8.6234 F 1 UNK -0.2020 23 C15 3.0240 -1.2850 -2.9828 C.3 1 UNK -0.0144 24 C16 4.1447 -1.1826 -4.0194 C.3 1 UNK -0.0585 25 C17 3.0253 -2.5569 -2.1325 C.3 1 UNK -0.0585 26 H 4.2923 2.0439 0.4895 H 1 UNK 0.0272 27 H1 3.5581 2.2688 -1.0800 H 1 UNK 0.0272 28 H2 4.6795 0.9542 -0.8203 H 1 UNK 0.0272 29 H3 2.4747 0.5985 1.0218 H 1 UNK 0.0566 30 H4 1.3541 -0.6761 -0.5921 H 1 UNK 0.0572 31 H5 2.9662 0.9936 -2.2040 H 1 UNK 0.0356 32 H6 0.6571 -1.0366 -3.3597 H 1 UNK 0.0425 33 H7 1.6179 0.1416 -7.3567 H 1 UNK 0.0750 34 H8 0.2952 1.1152 -6.7603 H 1 UNK 0.0750 35 H9 -2.4855 -3.0501 -11.2550 H 1 UNK 0.0612 36 H10 -3.8070 -2.0712 -10.6645 H 1 UNK 0.0612 37 H11 -4.8069 -5.4547 -9.8784 H 1 UNK 0.0524 38 H12 -3.9645 -4.9960 -11.3390 H 1 UNK 0.0524 39 H13 -5.2860 -4.0172 -10.7485 H 1 UNK 0.0524 40 H14 4.0515 -0.2613 -4.5556 H 1 UNK 0.0235 41 H15 4.0737 -2.0022 -4.7036 H 1 UNK 0.0235 42 H16 5.0926 -1.2126 -3.5240 H 1 UNK 0.0235 43 H17 2.2061 -2.5270 -1.4448 H 1 UNK 0.0235 44 H18 3.9448 -2.6218 -1.5892 H 1 UNK 0.0235 45 H19 2.9259 -3.4114 -2.7688 H 1 UNK 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 FDBD01857 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2068 1.8441 -0.3229 C.3 1 UNK -0.0618 2 C1 0.2299 0.3490 0.0010 C.3 1 UNK -0.0376 3 C2 0.7224 -0.4175 -1.1994 C.2 1 UNK -0.0879 4 C3 1.7544 -1.2167 -1.0880 C.2 1 UNK -0.0835 5 C4 2.3487 -1.4953 0.2686 C.3 1 UNK -0.0061 6 C5 2.3675 -2.9822 0.5129 C.2 1 UNK 0.0013 7 C6 3.4161 -3.7566 0.2738 C.2 1 UNK -0.0255 8 C7 4.7345 -3.2724 -0.2724 C.3 1 UNK -0.0397 9 C8 3.1057 -5.1901 0.6253 C.3 1 UNK 0.1315 10 C9 1.6542 -5.1848 1.1363 C.3 1 UNK 0.0512 11 C10 1.2357 -3.7328 1.0455 C.2 1 UNK 0.1634 12 O 0.1537 -3.2776 1.3523 O.2 1 UNK -0.2922 13 O1 4.0043 -5.6579 1.6655 O.3 1 UNK -0.4562 14 C11 4.3042 -6.9662 1.6687 C.2 1 UNK 0.3119 15 O2 3.8315 -7.6964 0.8301 O.2 1 UNK -0.2505 16 C12 5.2304 -7.5244 2.7182 C.3 1 UNK 0.0688 17 C13 5.2295 -9.0401 2.9274 C.3 1 UNK -0.0033 18 C14 6.5407 -9.6950 3.2777 C.2 1 UNK -0.0809 19 C15 6.6345 -11.0014 3.3021 C.2 1 UNK -0.0793 20 C16 5.4312 -11.8493 2.9797 C.3 1 UNK -0.0440 21 C17 7.9458 -11.6563 3.6525 C.3 1 UNK -0.0440 22 C18 4.5953 -8.1221 3.9753 C.3 1 UNK -0.0144 23 C19 5.3410 -7.9397 5.2988 C.3 1 UNK -0.0585 24 C20 3.0683 -8.1077 4.0705 C.3 1 UNK -0.0585 25 H -0.1429 2.3883 0.5294 H 1 UNK 0.0233 26 H1 -0.4475 2.0195 -1.1511 H 1 UNK 0.0233 27 H2 1.1947 2.1701 -0.5735 H 1 UNK 0.0233 28 H3 -0.7580 0.0230 0.2516 H 1 UNK 0.0305 29 H4 0.8842 0.1736 0.8292 H 1 UNK 0.0305 30 H5 0.2467 -0.3128 -2.1092 H 1 UNK 0.0569 31 H6 2.1604 -1.6555 -1.9292 H 1 UNK 0.0572 32 H7 1.7577 -1.0175 1.0219 H 1 UNK 0.0357 33 H8 3.3482 -1.1151 0.3051 H 1 UNK 0.0357 34 H9 4.6871 -2.2158 -0.4342 H 1 UNK 0.0276 35 H10 4.9396 -3.7663 -1.1992 H 1 UNK 0.0276 36 H11 5.5129 -3.4913 0.4283 H 1 UNK 0.0276 37 H12 3.2279 -5.8411 -0.2150 H 1 UNK 0.0786 38 H13 1.6063 -5.5313 2.1475 H 1 UNK 0.0385 39 H14 1.0173 -5.8318 0.5701 H 1 UNK 0.0385 40 H15 5.9819 -6.7871 2.5272 H 1 UNK 0.0425 41 H16 4.8967 -9.8829 2.3584 H 1 UNK 0.0356 42 H17 7.3648 -9.1143 3.4984 H 1 UNK 0.0575 43 H18 4.5979 -11.2160 2.7572 H 1 UNK 0.0274 44 H19 5.1949 -12.4675 3.8205 H 1 UNK 0.0274 45 H20 5.6464 -12.4665 2.1325 H 1 UNK 0.0274 46 H21 8.6795 -10.9027 3.8492 H 1 UNK 0.0274 47 H22 8.2702 -12.2651 2.8346 H 1 UNK 0.0274 48 H23 7.8187 -12.2661 4.5225 H 1 UNK 0.0274 49 H24 6.3957 -7.9652 5.1204 H 1 UNK 0.0235 50 H25 5.0737 -8.7286 5.9705 H 1 UNK 0.0235 51 H26 5.0751 -6.9977 5.7311 H 1 UNK 0.0235 52 H27 2.6489 -8.2422 3.0954 H 1 UNK 0.0235 53 H28 2.7448 -7.1700 4.4717 H 1 UNK 0.0235 54 H29 2.7434 -8.9008 4.7110 H 1 UNK 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 FDBD02318 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1785 1.7045 -0.3347 C.3 1 UNK -0.0586 2 C1 0.0939 0.1778 -0.3905 C.3 1 UNK -0.0193 3 C2 0.7628 -0.4157 0.8510 C.3 1 UNK -0.0586 4 C3 -1.3523 -0.2439 -0.4319 C.ar 1 UNK -0.0116 5 C4 -2.2029 0.1038 0.5967 C.ar 1 UNK -0.0137 6 C5 -3.5351 -0.2841 0.5595 C.ar 1 UNK 0.1291 7 C6 -4.0174 -1.0226 -0.5123 C.ar 1 UNK -0.0137 8 C7 -3.1736 -1.3745 -1.5451 C.ar 1 UNK -0.0116 9 C8 -3.6982 -2.1768 -2.7080 C.3 1 UNK -0.0193 10 C9 -4.2395 -3.5152 -2.2014 C.3 1 UNK -0.0586 11 C10 -4.8218 -1.4004 -3.3977 C.3 1 UNK -0.0586 12 C11 -1.8344 -0.9820 -1.5143 C.ar 1 UNK 0.1205 13 N -0.9924 -1.3296 -2.5387 N.2 1 UNK -0.0378 14 C12 -0.8580 -0.5358 -3.5763 C.cat 1 UNK 0.3899 15 N1 -0.0140 -0.8843 -4.6032 N.pl3 1 UNK -0.1720 16 C13 0.8277 -2.0777 -4.4867 C.3 1 UNK 0.0636 17 C14 -0.0598 -3.3205 -4.3935 C.3 1 UNK -0.0408 18 C15 1.7307 -2.1870 -5.7169 C.3 1 UNK -0.0408 19 C16 1.6911 -1.9720 -3.2280 C.3 1 UNK -0.0408 20 S -1.7598 0.9760 -3.6516 S.3 1 UNK 0.1116 21 O -4.3700 0.0600 1.5761 O.3 1 UNK -0.4560 22 C17 -4.8501 -0.9321 2.3708 C.ar 1 UNK 0.1284 23 C18 -4.3843 -2.2304 2.2198 C.ar 1 UNK -0.0193 24 C19 -4.8736 -3.2370 3.0294 C.ar 1 UNK -0.0583 25 C20 -5.8267 -2.9518 3.9897 C.ar 1 UNK -0.0615 26 C21 -6.2925 -1.6589 4.1423 C.ar 1 UNK -0.0583 27 C22 -5.8027 -0.6476 3.3389 C.ar 1 UNK -0.0193 28 H 1.2053 2.0040 -0.3053 H 1 UNK 0.0235 29 H1 -0.3213 2.0576 0.5431 H 1 UNK 0.0235 30 H2 -0.2894 2.1196 -1.2028 H 1 UNK 0.0235 31 H3 0.5937 -0.1753 -1.2682 H 1 UNK 0.0344 32 H4 0.2630 -0.0625 1.7287 H 1 UNK 0.0235 33 H5 1.7896 -0.1163 0.8805 H 1 UNK 0.0235 34 H6 0.7036 -1.4834 0.8121 H 1 UNK 0.0235 35 H7 -1.8483 0.6532 1.3951 H 1 UNK 0.0658 36 H8 -5.0086 -1.3088 -0.5365 H 1 UNK 0.0658 37 H9 -2.9063 -2.3534 -3.4056 H 1 UNK 0.0344 38 H10 -5.0314 -3.3386 -1.5038 H 1 UNK 0.0235 39 H11 -3.4537 -4.0582 -1.7191 H 1 UNK 0.0235 40 H12 -4.6120 -4.0848 -3.0271 H 1 UNK 0.0235 41 H13 -5.6137 -1.2238 -2.7001 H 1 UNK 0.0235 42 H14 -5.1943 -1.9700 -4.2234 H 1 UNK 0.0235 43 H15 -4.4432 -0.4644 -3.7520 H 1 UNK 0.0235 44 H16 0.0250 -0.3320 -5.4172 H 1 UNK 0.1977 45 H17 -0.6636 -3.3944 -5.2738 H 1 UNK 0.0251 46 H18 -0.6914 -3.2441 -3.5332 H 1 UNK 0.0251 47 H19 0.5549 -4.1922 -4.3084 H 1 UNK 0.0251 48 H20 1.1269 -2.2609 -6.5971 H 1 UNK 0.0251 49 H21 2.3454 -3.0587 -5.6318 H 1 UNK 0.0251 50 H22 2.3514 -1.3179 -5.7821 H 1 UNK 0.0251 51 H23 1.0595 -1.8956 -2.3677 H 1 UNK 0.0251 52 H24 2.3118 -1.1029 -3.2932 H 1 UNK 0.0251 53 H25 2.3058 -2.8437 -3.1429 H 1 UNK 0.0251 54 H26 -2.5223 1.1052 -2.5329 H 1 UNK 0.1622 55 H27 -3.6729 -2.4438 1.5033 H 1 UNK 0.0654 56 H28 -4.5275 -4.2028 2.9174 H 1 UNK 0.0619 57 H29 -6.1910 -3.7052 4.5936 H 1 UNK 0.0618 58 H30 -7.0068 -1.4493 4.8571 H 1 UNK 0.0619 59 H31 -6.1449 0.3186 3.4585 H 1 UNK 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 FDBD02137 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2967 1.3211 0.0864 C.3 1 UNK -0.0411 2 C1 -0.1567 -0.1998 -0.0031 C.3 1 UNK 0.0525 3 O 0.5149 -0.5458 -1.2160 O.3 1 UNK -0.3235 4 P 0.8337 -2.0662 -1.6389 P.3 1 UNK 0.2348 5 S -0.6730 -3.1222 -1.3431 S.2 1 UNK 0.0033 6 O1 1.2274 -2.1180 -3.1991 O.3 1 UNK -0.3235 7 C2 1.8613 -3.2465 -3.8048 C.3 1 UNK 0.0525 8 C3 1.9598 -3.0260 -5.3157 C.3 1 UNK -0.0411 9 S1 2.4491 -2.7988 -0.4777 S.3 1 UNK -0.0016 10 C4 2.5265 -4.5498 -0.9451 C.3 1 UNK 0.2292 11 N 3.5261 -5.2319 -0.1194 N.am 1 UNK 0.0095 12 C5 4.7926 -5.3794 -0.5749 C.2 1 UNK 0.4438 13 O2 5.1263 -4.9544 -1.6657 O.2 1 UNK -0.2114 14 C6 5.7495 -6.0731 0.3008 C.ar 1 UNK 0.1187 15 C7 7.0758 -6.2740 -0.0778 C.ar 1 UNK -0.0426 16 C8 7.9348 -6.9290 0.7770 C.ar 1 UNK -0.0608 17 C9 7.4895 -7.3890 2.0093 C.ar 1 UNK -0.0597 18 C10 6.1838 -7.2009 2.4021 C.ar 1 UNK -0.0334 19 C11 5.2930 -6.5393 1.5528 C.ar 1 UNK 0.1085 20 N1 3.9995 -6.3367 1.9070 N.2 1 UNK -0.0904 21 N2 3.1726 -5.7245 1.1396 N.2 1 UNK 0.1139 22 H -0.7996 1.5801 0.9946 H 1 UNK 0.0252 23 H1 -0.8630 1.6769 -0.7488 H 1 UNK 0.0252 24 H2 0.6746 1.7699 0.0760 H 1 UNK 0.0252 25 H3 -1.1280 -0.6486 0.0073 H 1 UNK 0.0561 26 H4 0.4096 -0.5556 0.8321 H 1 UNK 0.0561 27 H5 1.2850 -4.1267 -3.6096 H 1 UNK 0.0561 28 H6 2.8433 -3.3655 -3.3969 H 1 UNK 0.0561 29 H7 0.9778 -2.9070 -5.7235 H 1 UNK 0.0252 30 H8 2.4344 -3.8709 -5.7693 H 1 UNK 0.0252 31 H9 2.5361 -2.1458 -5.5109 H 1 UNK 0.0252 32 H10 2.7996 -4.6319 -1.9764 H 1 UNK 0.1181 33 H11 1.5690 -5.0023 -0.7926 H 1 UNK 0.1181 34 H12 7.4120 -5.9343 -0.9924 H 1 UNK 0.0627 35 H13 8.9173 -7.0791 0.4993 H 1 UNK 0.0618 36 H14 8.1456 -7.8779 2.6383 H 1 UNK 0.0618 37 H15 5.8640 -7.5471 3.3202 H 1 UNK 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 FDBD02172 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK 0.3609 4 S 2.3691 -0.1538 1.5640 S.2 1 UNK 0.0363 5 O1 -0.2255 -0.8605 2.4773 O.3 1 UNK -0.3050 6 C1 -0.3238 0.2710 3.3445 C.3 1 UNK 0.0464 7 O2 0.8820 -2.3948 0.6520 O.3 1 UNK -0.4246 8 C2 1.8896 -2.5602 -0.2453 C.ar 1 UNK 0.1480 9 C3 3.2092 -2.5492 0.1820 C.ar 1 UNK -0.0159 10 C4 4.2315 -2.7181 -0.7317 C.ar 1 UNK -0.0279 11 C5 3.9409 -2.8980 -2.0716 C.ar 1 UNK 0.1278 12 C6 2.6268 -2.9095 -2.5009 C.ar 1 UNK -0.0096 13 C7 1.5996 -2.7462 -1.5900 C.ar 1 UNK 0.0851 14 Cl -0.0505 -2.7606 -2.1292 Cl 1 UNK -0.0797 15 N 5.0385 -3.0781 -3.0479 N.pl3 1 UNK 0.0565 16 O3 6.1967 -3.0677 -2.6709 O.2 1 UNK -0.1261 17 O4 4.7837 -3.2366 -4.2283 O.2 1 UNK -0.1261 18 H -0.5348 1.7793 -0.8570 H 1 UNK 0.0529 19 H1 0.9865 1.7952 0.0023 H 1 UNK 0.0529 20 H2 -0.5182 1.7698 0.8902 H 1 UNK 0.0529 21 H3 -0.9948 0.0477 4.1475 H 1 UNK 0.0529 22 H4 -0.6930 1.1111 2.7942 H 1 UNK 0.0529 23 H5 0.6429 0.5014 3.7411 H 1 UNK 0.0529 24 H6 3.4271 -2.4149 1.1818 H 1 UNK 0.0655 25 H7 5.2133 -2.7100 -0.4139 H 1 UNK 0.0641 26 H8 2.4124 -3.0401 -3.5019 H 1 UNK 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 FDBD02136 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0312 -5.6355 -1.8775 C.3 1 UNK -0.0410 2 C1 0.0624 -4.9955 -0.8811 C.3 1 UNK 0.0549 3 O 0.4081 -5.3988 0.4455 O.3 1 UNK -0.3005 4 P -0.4927 -5.0453 1.7323 P.3 1 UNK 0.3918 5 O1 -1.8675 -5.5533 1.5266 O.2 1 UNK -0.2458 6 O2 0.1446 -5.7358 3.0396 O.3 1 UNK -0.3005 7 C2 -0.4807 -5.6959 4.3239 C.3 1 UNK 0.0549 8 C3 0.3869 -6.4455 5.3370 C.3 1 UNK -0.0410 9 S -0.5488 -2.9430 1.9997 S.3 1 UNK -0.0330 10 C4 -1.4499 -2.3690 0.5337 C.3 1 UNK 0.0430 11 C5 -2.9029 -2.7928 0.6596 C.3 1 UNK -0.0271 12 C6 -3.6644 -2.3430 -0.5954 C.3 1 UNK -0.0004 13 S1 -3.8538 -0.5396 -0.4945 S.3 1 UNK -0.1248 14 C7 -2.2344 -0.0066 -0.0394 C.ar 1 UNK 0.0122 15 C8 -1.9470 1.3560 -0.1406 C.ar 1 UNK -0.0466 16 C9 -0.7056 1.8397 0.2089 C.ar 1 UNK -0.0423 17 C10 0.2636 0.9631 0.6658 C.ar 1 UNK 0.0413 18 C11 -0.0155 -0.3835 0.7615 C.ar 1 UNK -0.0381 19 C12 -1.2663 -0.8852 0.4077 C.ar 1 UNK -0.0191 20 Cl 1.8302 1.5594 1.1175 Cl 1 UNK -0.0835 21 H 0.7723 -5.3335 -2.8708 H 1 UNK 0.0252 22 H1 0.9692 -6.7010 -1.8011 H 1 UNK 0.0252 23 H2 2.0295 -5.3196 -1.6574 H 1 UNK 0.0252 24 H3 -0.9359 -5.3114 -1.1012 H 1 UNK 0.0562 25 H4 0.1244 -3.9300 -0.9575 H 1 UNK 0.0562 26 H5 -1.4433 -6.1596 4.2665 H 1 UNK 0.0562 27 H6 -0.5930 -4.6781 4.6345 H 1 UNK 0.0562 28 H7 0.4992 -7.4633 5.0264 H 1 UNK 0.0252 29 H8 -0.0813 -6.4157 6.2987 H 1 UNK 0.0252 30 H9 1.3495 -5.9818 5.3944 H 1 UNK 0.0252 31 H10 -1.0733 -2.8079 -0.3666 H 1 UNK 0.0467 32 H11 -3.3361 -2.3365 1.5251 H 1 UNK 0.0287 33 H12 -2.9624 -3.8567 0.7571 H 1 UNK 0.0287 34 H13 -4.6261 -2.8110 -0.6276 H 1 UNK 0.0380 35 H14 -3.1315 -2.6190 -1.4812 H 1 UNK 0.0380 36 H15 -2.6719 2.0072 -0.4806 H 1 UNK 0.0629 37 H16 -0.4996 2.8479 0.1308 H 1 UNK 0.0632 38 H17 0.7136 -1.0303 1.1006 H 1 UNK 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 FDBD02287 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.6763 4.4584 4.6562 C.1 1 UNK -0.1188 2 C1 6.5940 4.0568 4.4424 C.1 1 UNK -0.1008 3 C2 5.2370 3.5534 4.1744 C.3 1 UNK 0.0373 4 C3 5.0414 3.4034 2.6877 C.2 1 UNK 0.0093 5 C4 5.2224 2.2672 2.0300 C.2 1 UNK -0.0249 6 C5 5.6464 0.9668 2.6627 C.3 1 UNK -0.0396 7 C6 4.9444 2.4573 0.5599 C.3 1 UNK 0.1315 8 C7 4.5497 3.9364 0.4024 C.3 1 UNK 0.0512 9 C8 4.6251 4.4908 1.8089 C.2 1 UNK 0.1640 10 O 4.3897 5.6331 2.1432 O.2 1 UNK -0.2922 11 O1 6.1364 2.1701 -0.2178 O.3 1 UNK -0.4562 12 C9 5.9540 1.6913 -1.4584 C.2 1 UNK 0.3119 13 O2 4.8352 1.5178 -1.8806 O.2 1 UNK -0.2505 14 C10 7.1445 1.3700 -2.3248 C.3 1 UNK 0.0688 15 C11 7.0992 1.8253 -3.7847 C.3 1 UNK -0.0033 16 C12 5.8675 2.5607 -4.2464 C.2 1 UNK -0.0809 17 C13 5.0779 2.0193 -5.1406 C.2 1 UNK -0.0793 18 C14 5.3226 0.6068 -5.6052 C.3 1 UNK -0.0440 19 C15 3.9250 2.8090 -5.7046 C.3 1 UNK -0.0440 20 C16 8.0162 2.5385 -2.7891 C.3 1 UNK -0.0144 21 C17 7.6125 3.9438 -2.3383 C.3 1 UNK -0.0585 22 C18 9.5211 2.2917 -2.9127 C.3 1 UNK -0.0585 23 H 8.5926 4.7984 4.8372 H 1 UNK 0.1228 24 H1 4.5174 4.2446 4.5609 H 1 UNK 0.0447 25 H2 5.1091 2.6028 4.6487 H 1 UNK 0.0447 26 H3 5.7762 1.1080 3.7154 H 1 UNK 0.0276 27 H4 6.5700 0.6439 2.2296 H 1 UNK 0.0276 28 H5 4.8940 0.2253 2.4924 H 1 UNK 0.0276 29 H6 4.1735 1.8012 0.2132 H 1 UNK 0.0786 30 H7 3.5575 4.0252 0.0119 H 1 UNK 0.0385 31 H8 5.1856 4.4605 -0.2801 H 1 UNK 0.0385 32 H9 7.3267 0.4406 -1.8269 H 1 UNK 0.0425 33 H10 7.2365 1.3465 -4.7317 H 1 UNK 0.0356 34 H11 5.6460 3.4909 -3.8581 H 1 UNK 0.0575 35 H12 6.1771 0.2080 -5.0996 H 1 UNK 0.0274 36 H13 5.4991 0.6040 -6.6605 H 1 UNK 0.0274 37 H14 4.4653 0.0055 -5.3854 H 1 UNK 0.0274 38 H15 3.9086 3.7825 -5.2609 H 1 UNK 0.0274 39 H16 3.0070 2.3033 -5.4891 H 1 UNK 0.0274 40 H17 4.0408 2.9019 -6.7643 H 1 UNK 0.0274 41 H18 6.5458 4.0086 -2.2850 H 1 UNK 0.0235 42 H19 7.9789 4.6628 -3.0410 H 1 UNK 0.0235 43 H20 8.0305 4.1428 -1.3736 H 1 UNK 0.0235 44 H21 9.6924 1.2849 -3.2320 H 1 UNK 0.0235 45 H22 9.9875 2.4488 -1.9626 H 1 UNK 0.0235 46 H23 9.9359 2.9688 -3.6299 H 1 UNK 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 FDBD01914 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3308 -1.4720 1.8324 C.3 1 UNK -0.0379 2 C1 1.2017 -1.3896 0.8377 C.ar 1 UNK -0.0271 3 C2 1.3141 -2.0179 -0.3868 C.ar 1 UNK -0.0387 4 C3 0.2810 -1.9475 -1.3076 C.ar 1 UNK 0.0421 5 C4 -0.8711 -1.2486 -1.0092 C.ar 1 UNK -0.0294 6 C5 -0.9976 -0.6097 0.2245 C.ar 1 UNK 0.0588 7 C6 0.0477 -0.6871 1.1557 C.ar 1 UNK 0.0490 8 N -0.0674 -0.0528 2.3915 N.am 1 UNK -0.2793 9 C7 0.1145 -0.7536 3.5282 C.2 1 UNK 0.2668 10 O 0.4770 -1.9136 3.4762 O.2 1 UNK -0.2682 11 C8 -0.1253 -0.1160 4.8314 C.ar 1 UNK 0.1321 12 C9 -0.6451 1.1448 5.0453 C.ar 1 UNK 0.0030 13 C10 -0.7047 1.3502 6.4227 C.ar 1 UNK 0.1292 14 Br -1.3391 2.9140 7.2759 Br 1 UNK -0.0268 15 N1 -0.2496 0.2817 7.0293 N.ar 1 UNK -0.1574 16 N2 0.1193 -0.6631 6.0636 N.ar 1 UNK -0.2071 17 C11 0.6488 -1.9319 6.3117 C.ar 1 UNK 0.1732 18 C12 0.9759 -2.2997 7.6127 C.ar 1 UNK 0.0851 19 C13 1.4996 -3.5610 7.8442 C.ar 1 UNK -0.0383 20 C14 1.6779 -4.4121 6.7626 C.ar 1 UNK -0.0421 21 C15 1.3307 -3.9797 5.4973 C.ar 1 UNK 0.0300 22 N3 0.8293 -2.7747 5.3079 N.ar 1 UNK -0.2349 23 Cl 0.7318 -1.1931 8.9278 Cl 1 UNK -0.0797 24 C16 -2.2284 0.1400 0.5501 C.2 1 UNK 0.2167 25 N4 -2.3867 0.6463 1.7381 N.2 1 UNK -0.2537 26 C17 -3.6511 1.2940 2.0958 C.3 1 UNK 0.0320 27 O1 -3.1906 0.3000 -0.3870 O.2 1 UNK -0.4922 28 Cl1 0.4369 -2.7415 -2.8436 Cl 1 UNK -0.0835 29 H 2.1660 -2.3178 2.4999 H 1 UNK 0.0278 30 H1 3.2734 -1.6063 1.3018 H 1 UNK 0.0278 31 H2 2.3697 -0.5516 2.4150 H 1 UNK 0.0278 32 H3 2.2122 -2.5669 -0.6282 H 1 UNK 0.0635 33 H4 -1.6736 -1.1961 -1.7301 H 1 UNK 0.0640 34 H5 -0.2785 0.8931 2.4334 H 1 UNK 0.1552 35 H6 -0.9502 1.8460 4.2826 H 1 UNK 0.0668 36 H7 1.7634 -3.8747 8.8433 H 1 UNK 0.0634 37 H8 2.0843 -5.4020 6.9085 H 1 UNK 0.0633 38 H9 1.4677 -4.6387 4.6527 H 1 UNK 0.0830 39 H10 -4.4527 0.5554 2.0877 H 1 UNK 0.0473 40 H11 -3.5676 1.7287 3.0919 H 1 UNK 0.0473 41 H12 -3.8738 2.0798 1.3739 H 1 UNK 0.0473 42 H13 -3.9573 0.8038 -0.0814 H 1 UNK 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 FDBD02186 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2456 1.5091 0.2636 C.3 1 UNK -0.0411 2 C1 -0.1130 -0.0142 0.2083 C.3 1 UNK 0.0525 3 O 0.5233 -0.3929 -1.0139 O.3 1 UNK -0.3236 4 P 0.8253 -1.9246 -1.4073 P.3 1 UNK 0.2299 5 S -0.6759 -2.9670 -1.0432 S.2 1 UNK 0.0032 6 O1 1.1750 -2.0167 -2.9762 O.3 1 UNK -0.3236 7 C2 1.7682 -3.1708 -3.5748 C.3 1 UNK 0.0525 8 C3 1.8470 -2.9757 -5.0903 C.3 1 UNK -0.0411 9 S1 2.4703 -2.6342 -0.2737 S.3 1 UNK -0.0628 10 C4 3.8477 -1.6169 -0.8725 C.3 1 UNK 0.0529 11 S2 3.7221 0.0483 -0.1640 S.3 1 UNK -0.1125 12 C5 4.2442 -0.1894 1.5020 C.ar 1 UNK 0.0284 13 C6 4.6236 -1.4523 1.9393 C.ar 1 UNK -0.0285 14 C7 5.0330 -1.6350 3.2466 C.ar 1 UNK 0.0421 15 C8 5.0652 -0.5615 4.1198 C.ar 1 UNK -0.0419 16 C9 4.6878 0.6967 3.6880 C.ar 1 UNK -0.0409 17 C10 4.2829 0.8877 2.3806 C.ar 1 UNK 0.0544 18 Cl 3.8099 2.4679 1.8394 Cl 1 UNK -0.0824 19 Cl1 5.5067 -3.2128 3.7944 Cl 1 UNK -0.0835 20 H -0.7220 1.7926 1.1788 H 1 UNK 0.0252 21 H1 -0.8339 1.8462 -0.5641 H 1 UNK 0.0252 22 H2 0.7264 1.9537 0.2149 H 1 UNK 0.0252 23 H3 -1.0850 -0.4588 0.2570 H 1 UNK 0.0561 24 H4 0.4753 -0.3513 1.0360 H 1 UNK 0.0561 25 H5 1.1720 -4.0321 -3.3566 H 1 UNK 0.0561 26 H6 2.7535 -3.3101 -3.1814 H 1 UNK 0.0561 27 H7 0.8617 -2.8364 -5.4837 H 1 UNK 0.0252 28 H8 2.2911 -3.8398 -5.5385 H 1 UNK 0.0252 29 H9 2.4432 -2.1144 -5.3085 H 1 UNK 0.0252 30 H10 3.8072 -1.5544 -1.9399 H 1 UNK 0.0497 31 H11 4.7747 -2.0616 -0.5762 H 1 UNK 0.0497 32 H12 4.5997 -2.2530 1.2887 H 1 UNK 0.0643 33 H13 5.3716 -0.7005 5.0954 H 1 UNK 0.0633 34 H14 4.7085 1.4941 4.3428 H 1 UNK 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 FDBD02108 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5911 1.5375 -0.6925 C.3 1 UNK -0.0562 2 C1 -0.4553 0.0155 -0.6144 C.3 1 UNK -0.0091 3 S -2.0901 -0.7246 -0.3497 S.3 1 UNK -0.1602 4 C2 -1.7283 -2.5010 -0.2857 C.3 1 UNK 0.0031 5 C3 -3.0273 -3.2784 -0.0634 C.3 1 UNK 0.0112 6 S1 -2.6887 -5.0585 -0.1480 S.3 1 UNK -0.0731 7 P -1.7589 -5.4562 1.7153 P.3 1 UNK 0.2287 8 S2 -1.4748 -7.2898 1.8889 S.2 1 UNK 0.0032 9 O -0.3473 -4.6853 1.7861 O.3 1 UNK -0.3267 10 C4 0.8139 -5.1209 1.0762 C.3 1 UNK 0.0441 11 O1 -2.7100 -4.9451 2.9096 O.3 1 UNK -0.3267 12 C5 -4.1156 -5.1996 2.9483 C.3 1 UNK 0.0441 13 H 0.3732 1.9741 -0.8486 H 1 UNK 0.0238 14 H1 -1.0055 1.9060 0.2226 H 1 UNK 0.0238 15 H2 -1.2360 1.7968 -1.5060 H 1 UNK 0.0238 16 H3 0.1896 -0.2438 0.1991 H 1 UNK 0.0374 17 H4 -0.0409 -0.3530 -1.5295 H 1 UNK 0.0374 18 H5 -1.0522 -2.6985 0.5197 H 1 UNK 0.0384 19 H6 -1.2826 -2.8077 -1.2089 H 1 UNK 0.0384 20 H7 -3.7354 -3.0137 -0.8206 H 1 UNK 0.0389 21 H8 -3.4273 -3.0368 0.8992 H 1 UNK 0.0389 22 H9 1.6260 -4.4539 1.2774 H 1 UNK 0.0528 23 H10 0.6087 -5.1265 0.0261 H 1 UNK 0.0528 24 H11 1.0764 -6.1085 1.3936 H 1 UNK 0.0528 25 H12 -4.5326 -4.7646 3.8325 H 1 UNK 0.0528 26 H13 -4.2868 -6.2558 2.9556 H 1 UNK 0.0528 27 H14 -4.5799 -4.7690 2.0858 H 1 UNK 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 FDBD02175 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK 0.0086 2 N 0.0021 -0.0041 0.0020 N.3 1 UNK -0.1827 3 C1 0.0241 -0.7433 1.2666 C.3 1 UNK 0.0086 4 S -0.0004 -0.8243 -1.4366 S.O2 1 UNK 0.0604 5 O -0.5247 -2.1160 -1.1611 O.2 1 UNK -0.1529 6 O1 -0.5660 0.0551 -2.3989 O.2 1 UNK -0.1529 7 C2 1.6816 -1.0597 -1.9056 C.ar 1 UNK 0.1057 8 C3 2.3224 -0.1085 -2.6779 C.ar 1 UNK -0.0319 9 C4 3.6409 -0.2910 -3.0474 C.ar 1 UNK -0.0176 10 C5 4.3224 -1.4295 -2.6424 C.ar 1 UNK 0.1297 11 C6 3.6774 -2.3822 -1.8672 C.ar 1 UNK -0.0176 12 C7 2.3603 -2.1926 -1.4960 C.ar 1 UNK -0.0319 13 O2 5.6194 -1.6115 -3.0050 O.3 1 UNK -0.4261 14 P 6.6828 -1.0032 -1.9604 P.3 1 UNK 0.3609 15 S1 6.1417 0.7044 -1.4464 S.2 1 UNK 0.0363 16 O3 6.7647 -1.9533 -0.6632 O.3 1 UNK -0.3050 17 C8 7.3684 -1.5429 0.5653 C.3 1 UNK 0.0464 18 O4 8.1320 -0.9199 -2.6570 O.3 1 UNK -0.3050 19 C9 9.2103 -0.1508 -2.1207 C.3 1 UNK 0.0464 20 H -0.0130 1.8120 1.0208 H 1 UNK 0.0408 21 H1 -0.9010 1.8082 -0.4840 H 1 UNK 0.0408 22 H2 0.8460 1.8321 -0.5006 H 1 UNK 0.0408 23 H3 0.0225 -0.0524 2.0836 H 1 UNK 0.0408 24 H4 0.9065 -1.3469 1.3116 H 1 UNK 0.0408 25 H5 -0.8406 -1.3705 1.3282 H 1 UNK 0.0408 26 H6 1.8152 0.7385 -2.9785 H 1 UNK 0.0638 27 H7 4.1186 0.4190 -3.6243 H 1 UNK 0.0655 28 H8 4.1811 -3.2318 -1.5681 H 1 UNK 0.0655 29 H9 1.8826 -2.8971 -0.9125 H 1 UNK 0.0638 30 H10 7.3035 -2.3385 1.2779 H 1 UNK 0.0529 31 H11 6.8573 -0.6824 0.9439 H 1 UNK 0.0529 32 H12 8.3964 -1.3005 0.3940 H 1 UNK 0.0529 33 H13 10.0677 -0.2492 -2.7532 H 1 UNK 0.0529 34 H14 9.4481 -0.5056 -1.1397 H 1 UNK 0.0529 35 H15 8.9225 0.8784 -2.0677 H 1 UNK 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 FDBD02183 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0385 2 C1 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0312 3 C2 0.0058 -0.6877 -1.1986 C.ar 1 UNK -0.0154 4 C3 0.0251 -2.0747 -1.2056 C.ar 1 UNK 0.1299 5 C4 0.0406 -2.7720 -0.0061 C.ar 1 UNK -0.0183 6 C5 0.0368 -2.0839 1.1915 C.ar 1 UNK -0.0422 7 C6 0.0229 -0.7011 1.1957 C.ar 1 UNK 0.0417 8 S 0.0187 0.1738 2.7252 S.O 1 UNK 0.0509 9 O -0.4159 -0.8093 3.6546 O.2 1 UNK -0.2524 10 C7 1.7769 0.5279 2.9975 C.3 1 UNK 0.0163 11 O1 0.0283 -2.7494 -2.3852 O.3 1 UNK -0.4261 12 P 1.5005 -3.0541 -2.9614 P.3 1 UNK 0.3609 13 S1 2.5528 -1.5228 -2.8179 S.2 1 UNK 0.0363 14 O2 2.1717 -4.2478 -2.1147 O.3 1 UNK -0.3050 15 C8 3.5683 -4.5464 -2.1630 C.3 1 UNK 0.0464 16 O3 1.3923 -3.4880 -4.5080 O.3 1 UNK -0.3050 17 C9 2.5184 -3.5229 -5.3871 C.3 1 UNK 0.0464 18 H -0.0185 1.8539 1.0210 H 1 UNK 0.0278 19 H1 -0.8992 1.8503 -0.4880 H 1 UNK 0.0278 20 H2 0.8479 1.8741 -0.4962 H 1 UNK 0.0278 21 H3 -0.0058 -0.1669 -2.0895 H 1 UNK 0.0657 22 H4 0.0550 -3.8039 -0.0088 H 1 UNK 0.0654 23 H5 0.0443 -2.6021 2.0839 H 1 UNK 0.0630 24 H6 2.1042 1.2682 2.2977 H 1 UNK 0.0368 25 H7 2.3463 -0.3678 2.8617 H 1 UNK 0.0368 26 H8 1.9172 0.8921 3.9938 H 1 UNK 0.0368 27 H9 3.7781 -5.3758 -1.5204 H 1 UNK 0.0529 28 H10 4.1268 -3.6934 -1.8383 H 1 UNK 0.0529 29 H11 3.8457 -4.7935 -3.1664 H 1 UNK 0.0529 30 H12 2.2024 -3.8398 -6.3590 H 1 UNK 0.0529 31 H13 3.2462 -4.2091 -5.0073 H 1 UNK 0.0529 32 H14 2.9497 -2.5459 -5.4532 H 1 UNK 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 FDBD02082 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0643 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0438 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK 0.0118 4 C3 -1.4157 -2.0577 -0.1212 C.3 1 UNK -0.0528 5 S -2.2359 -0.0732 1.5731 S.3 1 UNK -0.0560 6 P -4.2299 -0.7388 1.2983 P.3 1 UNK 0.3153 7 O -4.8227 -0.0516 0.1292 O.2 1 UNK -0.2668 8 O1 -4.2348 -2.3288 1.0456 O.3 1 UNK -0.3131 9 C4 -3.7268 -3.2692 1.9941 C.3 1 UNK 0.0535 10 C5 -3.8838 -4.6870 1.4408 C.3 1 UNK -0.0411 11 S1 -5.3681 -0.2951 3.0309 S.3 1 UNK -0.0560 12 C6 -7.0150 -0.9291 2.6107 C.3 1 UNK 0.0118 13 C7 -6.9796 -2.4583 2.5777 C.3 1 UNK -0.0528 14 C8 -8.0240 -0.4648 3.6629 C.3 1 UNK -0.0438 15 C9 -8.1513 1.0590 3.6101 C.3 1 UNK -0.0643 16 H 0.9851 1.8962 0.0028 H 1 UNK 0.0230 17 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0230 18 H2 -0.5362 1.8802 -0.8564 H 1 UNK 0.0230 19 H3 0.5196 -0.3586 0.8689 H 1 UNK 0.0273 20 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0273 21 H5 -1.9760 -0.1097 -0.8060 H 1 UNK 0.0414 22 H6 -0.8730 -2.4816 0.6978 H 1 UNK 0.0240 23 H7 -0.9423 -2.3293 -1.0415 H 1 UNK 0.0240 24 H8 -2.4195 -2.4280 -0.1136 H 1 UNK 0.0240 25 H9 -4.2722 -3.1815 2.9105 H 1 UNK 0.0562 26 H10 -2.6913 -3.0695 2.1749 H 1 UNK 0.0562 27 H11 -4.9193 -4.8867 1.2600 H 1 UNK 0.0252 28 H12 -3.5034 -5.3912 2.1510 H 1 UNK 0.0252 29 H13 -3.3384 -4.7747 0.5244 H 1 UNK 0.0252 30 H14 -7.3055 -0.5583 1.6500 H 1 UNK 0.0414 31 H15 -6.6891 -2.8291 3.5384 H 1 UNK 0.0240 32 H16 -6.2740 -2.7829 1.8418 H 1 UNK 0.0240 33 H17 -7.9510 -2.8323 2.3298 H 1 UNK 0.0240 34 H18 -7.6879 -0.7612 4.6346 H 1 UNK 0.0273 35 H19 -8.9767 -0.9094 3.4640 H 1 UNK 0.0273 36 H20 -7.1986 1.5036 3.8090 H 1 UNK 0.0230 37 H21 -8.8570 1.3837 4.3460 H 1 UNK 0.0230 38 H22 -8.4874 1.3554 2.6384 H 1 UNK 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 FDBD02284 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1958 -3.2468 -0.8449 C.3 1 UNK -0.0585 2 C1 0.7012 -4.5766 -0.2820 C.3 1 UNK -0.0143 3 C2 -0.1672 -5.7974 -0.5926 C.3 1 UNK -0.0585 4 C3 2.2154 -4.7851 -0.2140 C.3 1 UNK -0.0011 5 C4 2.7378 -6.1773 -0.4589 C.2 1 UNK -0.0499 6 C5 3.5675 -6.4021 -1.4518 C.2 1 UNK 0.1029 7 Cl 4.0624 -5.0955 -2.4822 Cl 1 UNK -0.0708 8 Cl1 4.1693 -8.0058 -1.7339 Cl 1 UNK -0.0708 9 C6 1.4179 -4.5449 1.0694 C.3 1 UNK 0.0689 10 C7 1.5723 -3.2064 1.7444 C.2 1 UNK 0.3116 11 O 1.1378 -2.2101 1.2169 O.2 1 UNK -0.2505 12 O1 2.1927 -3.1211 2.9317 O.3 1 UNK -0.4596 13 C8 2.3052 -1.7999 3.5232 C.3 1 UNK 0.1176 14 C9 3.0250 -1.9002 4.8434 C.ar 1 UNK -0.0068 15 C10 2.3080 -2.1128 6.0067 C.ar 1 UNK -0.0551 16 C11 2.9653 -2.2058 7.2194 C.ar 1 UNK -0.0579 17 C12 4.3407 -2.0859 7.2721 C.ar 1 UNK -0.0193 18 C13 5.0623 -1.8726 6.1065 C.ar 1 UNK 0.1288 19 C14 4.4006 -1.7853 4.8898 C.ar 1 UNK -0.0129 20 O2 6.4151 -1.7543 6.1556 O.3 1 UNK -0.4560 21 C15 7.0699 -1.4387 5.0075 C.ar 1 UNK 0.1284 22 C16 7.2705 -0.1092 4.6648 C.ar 1 UNK -0.0193 23 C17 7.9364 0.2089 3.4971 C.ar 1 UNK -0.0583 24 C18 8.4026 -0.7962 2.6699 C.ar 1 UNK -0.0615 25 C19 8.2037 -2.1219 3.0089 C.ar 1 UNK -0.0583 26 C20 7.5442 -2.4454 4.1787 C.ar 1 UNK -0.0193 27 H -0.8741 -3.2382 -0.8335 H 1 UNK 0.0235 28 H1 0.5427 -3.1302 -1.8504 H 1 UNK 0.0235 29 H2 0.5654 -2.4419 -0.2445 H 1 UNK 0.0235 30 H3 -1.1971 -5.5077 -0.6089 H 1 UNK 0.0235 31 H4 -0.0181 -6.5422 0.1610 H 1 UNK 0.0235 32 H5 0.1063 -6.1961 -1.5471 H 1 UNK 0.0235 33 H6 3.0645 -4.3252 -0.6749 H 1 UNK 0.0357 34 H7 2.4436 -6.9540 0.1536 H 1 UNK 0.0598 35 H8 1.3047 -5.0631 1.9987 H 1 UNK 0.0425 36 H9 1.3273 -1.3949 3.6800 H 1 UNK 0.0749 37 H10 2.8549 -1.1601 2.8649 H 1 UNK 0.0749 38 H11 1.2806 -2.2022 5.9695 H 1 UNK 0.0621 39 H12 2.4281 -2.3649 8.0861 H 1 UNK 0.0619 40 H13 4.8308 -2.1549 8.1777 H 1 UNK 0.0654 41 H14 4.9359 -1.6347 4.0204 H 1 UNK 0.0658 42 H15 6.9225 0.6413 5.2818 H 1 UNK 0.0654 43 H16 8.0861 1.1976 3.2419 H 1 UNK 0.0619 44 H17 8.8999 -0.5565 1.7980 H 1 UNK 0.0618 45 H18 8.5483 -2.8703 2.3874 H 1 UNK 0.0619 46 H19 7.4044 -3.4350 4.4360 H 1 UNK 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 FDBD01885 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1412 1.4425 0.8147 C.3 1 UNK 0.0033 2 N -1.0125 -0.0151 0.7439 N.am 1 UNK -0.2824 3 C1 -0.1983 -0.6621 1.6012 C.2 1 UNK 0.4258 4 O 0.4292 -0.0364 2.4328 O.2 1 UNK -0.2241 5 O1 -0.0800 -2.0016 1.5362 O.3 1 UNK -0.2979 6 N1 0.6706 -2.5300 2.3368 N.2 1 UNK -0.0611 7 C2 0.8286 -3.8201 2.3259 C.2 1 UNK 0.1980 8 C3 1.8539 -4.4486 3.1928 C.2 1 UNK 0.2742 9 O2 1.9130 -5.6587 3.2844 O.2 1 UNK -0.2676 10 N2 2.7204 -3.6777 3.8793 N.am 1 UNK -0.3019 11 C4 3.7643 -4.2994 4.6979 C.3 1 UNK 0.0032 12 C5 2.6185 -2.2181 3.8069 C.3 1 UNK 0.0032 13 S -0.1759 -4.8220 1.2810 S.3 1 UNK -0.1010 14 C6 -1.2780 -3.5585 0.5990 C.3 1 UNK -0.0118 15 H -0.1665 1.9018 0.6495 H 1 UNK 0.0427 16 H1 -1.8379 1.7834 0.0488 H 1 UNK 0.0427 17 H2 -1.5149 1.7270 1.7983 H 1 UNK 0.0427 18 H3 -1.5133 -0.5145 0.0801 H 1 UNK 0.1517 19 H4 4.6589 -4.4492 4.0935 H 1 UNK 0.0428 20 H5 3.9999 -3.6499 5.5409 H 1 UNK 0.0428 21 H6 3.4107 -5.2616 5.0683 H 1 UNK 0.0428 22 H7 1.8755 -1.8697 4.5244 H 1 UNK 0.0428 23 H8 3.5860 -1.7742 4.0413 H 1 UNK 0.0428 24 H9 2.3180 -1.9243 2.8012 H 1 UNK 0.0428 25 H10 -1.9838 -4.0247 -0.0884 H 1 UNK 0.0344 26 H11 -1.8247 -3.0772 1.4100 H 1 UNK 0.0344 27 H12 -0.6893 -2.8127 0.0650 H 1 UNK 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 FDBD02105 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1024 1.6075 -0.9687 C.3 1 UNK -0.0411 2 C1 -0.1574 0.1222 -0.6056 C.3 1 UNK 0.0525 3 O 0.7538 -0.6044 -1.4324 O.3 1 UNK -0.3236 4 P 0.8453 -2.2118 -1.4346 P.3 1 UNK 0.2299 5 S -0.8731 -2.9317 -1.4725 S.2 1 UNK 0.0032 6 O1 1.6610 -2.7012 -2.7335 O.3 1 UNK -0.3236 7 C2 1.6529 -4.0541 -3.1935 C.3 1 UNK 0.0525 8 C3 2.5267 -4.1729 -4.4438 C.3 1 UNK -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK -0.0631 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK 0.0483 11 S2 -0.7113 -3.5787 1.6286 S.3 1 UNK -0.1498 12 C5 -0.0012 -5.0840 2.3498 C.3 1 UNK -0.0084 13 C6 -1.0728 -6.1744 2.4118 C.3 1 UNK -0.0562 14 H -0.7847 2.1515 -0.3495 H 1 UNK 0.0252 15 H1 -0.3743 1.7339 -1.9958 H 1 UNK 0.0252 16 H2 0.8903 1.9758 -0.8147 H 1 UNK 0.0252 17 H3 -1.1501 -0.2461 -0.7596 H 1 UNK 0.0561 18 H4 0.1146 -0.0041 0.4215 H 1 UNK 0.0561 19 H5 0.6506 -4.3444 -3.4300 H 1 UNK 0.0561 20 H6 2.0381 -4.6937 -2.4271 H 1 UNK 0.0561 21 H7 2.1415 -3.5333 -5.2102 H 1 UNK 0.0252 22 H8 2.5206 -5.1859 -4.7882 H 1 UNK 0.0252 23 H9 3.5290 -3.8826 -4.2073 H 1 UNK 0.0252 24 H10 0.3274 -1.4272 1.4801 H 1 UNK 0.0494 25 H11 1.1860 -2.4751 2.5836 H 1 UNK 0.0494 26 H12 0.3515 -4.8740 3.3379 H 1 UNK 0.0374 27 H13 0.8143 -5.4194 1.7438 H 1 UNK 0.0374 28 H14 -1.8883 -5.8390 3.0179 H 1 UNK 0.0238 29 H15 -0.6539 -7.0624 2.8372 H 1 UNK 0.0238 30 H16 -1.4255 -6.3844 1.4237 H 1 UNK 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 FDBD02007 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0125 2 C1 1.3165 0.7789 -0.0063 C.3 1 UNK -0.0125 3 C2 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1159 4 N -0.3674 -0.6924 1.2413 N.2 1 UNK -0.1056 5 C3 -0.5299 -1.9847 1.2450 C.cat 1 UNK 0.4061 6 N1 -0.8819 -2.6144 2.4143 N.pl3 1 UNK -0.1881 7 C4 -1.0639 -3.9686 2.4681 C.3 1 UNK 0.1171 8 C5 -0.8919 -4.7390 1.3192 C.3 1 UNK 0.2213 9 C6 -1.0786 -6.1583 1.3564 C.1 1 UNK 0.0876 10 N2 -1.2268 -7.2842 1.3858 N.1 1 UNK -0.1953 11 C7 -0.5147 -4.0633 0.0666 C.cat 1 UNK 0.3134 12 N3 -0.3433 -4.7476 -1.0355 N.2 1 UNK -0.1019 13 N4 -0.3510 -2.6882 0.0773 N.pl3 1 UNK -0.1470 14 N5 -1.4134 -4.5657 3.6462 N.4 1 UNK 0.2468 15 H -0.3265 2.0519 0.8899 H 1 UNK 0.0301 16 H1 -0.4716 2.2797 -0.5990 H 1 UNK 0.0301 17 H2 1.9425 0.7826 0.8615 H 1 UNK 0.0301 18 H3 2.1841 0.7941 -0.6323 H 1 UNK 0.0301 19 H4 -0.4305 -0.7638 -0.6149 H 1 UNK 0.0729 20 H5 -1.0058 -2.0790 3.2312 H 1 UNK 0.2508 21 H6 -1.5299 -4.3857 3.3363 H 1 UNK 0.1283 22 H7 -1.0174 -5.8012 1.3479 H 1 UNK 0.0672 23 H8 -0.4623 -5.7249 -1.0317 H 1 UNK 0.3630 24 H9 -0.1067 -2.2147 -0.7506 H 1 UNK 0.3039 25 H10 -0.5754 -4.9106 4.1143 H 1 UNK 0.2028 26 H11 -2.0433 -5.3457 3.4583 H 1 UNK 0.2028 27 H12 -1.8825 -3.8866 4.2455 H 1 UNK 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 FDBD01930 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5062 1.4604 -0.2363 C.3 1 UNK -0.0397 2 C1 1.2563 -0.0255 -0.2089 C.ar 1 UNK -0.0501 3 C2 0.2731 -0.5736 -1.0136 C.ar 1 UNK -0.0568 4 C3 0.0391 -1.9329 -0.9930 C.ar 1 UNK -0.0358 5 C4 0.7969 -2.7558 -0.1584 C.ar 1 UNK 0.0682 6 C5 1.7872 -2.1968 0.6503 C.ar 1 UNK -0.0248 7 C6 2.6105 -3.0778 1.5541 C.3 1 UNK -0.0377 8 C7 2.0147 -0.8362 0.6163 C.ar 1 UNK -0.0539 9 N 0.5689 -4.1079 -0.1328 N.2 1 UNK -0.2398 10 C8 0.4842 -4.7747 -1.2473 C.2 1 UNK 0.0891 11 N1 0.3304 -6.1381 -1.2212 N.pl3 1 UNK -0.2852 12 C9 0.2617 -6.8430 0.0612 C.3 1 UNK 0.0074 13 C10 0.2411 -6.8411 -2.3963 C.2 1 UNK 0.0891 14 N2 0.0953 -8.1342 -2.3715 N.2 1 UNK -0.2398 15 C11 -0.1071 -8.8240 -3.5395 C.ar 1 UNK 0.0682 16 C12 -1.0674 -8.3879 -4.4536 C.ar 1 UNK -0.0358 17 C13 -1.2660 -9.0863 -5.6265 C.ar 1 UNK -0.0568 18 C14 -0.5160 -10.2171 -5.8975 C.ar 1 UNK -0.0501 19 C15 -0.7383 -10.9750 -7.1809 C.3 1 UNK -0.0397 20 C16 0.4374 -10.6545 -4.9957 C.ar 1 UNK -0.0539 21 C17 0.6503 -9.9615 -3.8216 C.ar 1 UNK -0.0248 22 C18 1.6893 -10.4394 -2.8403 C.3 1 UNK -0.0377 23 H 2.2958 1.7019 0.4442 H 1 UNK 0.0278 24 H1 0.6152 1.9773 0.0533 H 1 UNK 0.0278 25 H2 1.7850 1.7570 -1.2259 H 1 UNK 0.0278 26 H3 -0.2864 0.0359 -1.6305 H 1 UNK 0.0621 27 H4 -0.6947 -2.3405 -1.5934 H 1 UNK 0.0639 28 H5 2.2940 -4.0942 1.4463 H 1 UNK 0.0278 29 H6 2.4786 -2.7690 2.5700 H 1 UNK 0.0278 30 H7 3.6436 -2.9958 1.2877 H 1 UNK 0.0278 31 H8 2.7523 -0.4226 1.2078 H 1 UNK 0.0623 32 H9 0.5327 -4.2781 -2.1507 H 1 UNK 0.1003 33 H10 0.3481 -6.1375 0.8610 H 1 UNK 0.0432 34 H11 1.0615 -7.5511 0.1222 H 1 UNK 0.0432 35 H12 -0.6747 -7.3552 0.1370 H 1 UNK 0.0432 36 H13 0.2895 -6.3445 -3.2997 H 1 UNK 0.1003 37 H14 -1.6276 -7.5449 -4.2525 H 1 UNK 0.0639 38 H15 -1.9755 -8.7647 -6.3034 H 1 UNK 0.0621 39 H16 -1.5072 -10.4953 -7.7498 H 1 UNK 0.0278 40 H17 -1.0343 -11.9783 -6.9559 H 1 UNK 0.0278 41 H18 0.1688 -10.9895 -7.7483 H 1 UNK 0.0278 42 H19 0.9907 -11.5010 -5.2015 H 1 UNK 0.0623 43 H20 1.7122 -9.7817 -1.9966 H 1 UNK 0.0278 44 H21 2.6493 -10.4470 -3.3128 H 1 UNK 0.0278 45 H22 1.4441 -11.4287 -2.5148 H 1 UNK 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 FDBD02231 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1867 1.2099 -2.3742 C.ar 1 UNK 0.0457 2 C1 -0.0404 -0.0600 -1.8438 C.ar 1 UNK 0.0460 3 N 1.1139 -0.6932 -1.9547 N.ar 1 UNK -0.2553 4 C2 2.1287 -0.1139 -2.5721 C.ar 1 UNK 0.0764 5 C3 1.9824 1.1555 -3.1023 C.ar 1 UNK 0.0504 6 N1 0.8279 1.7889 -2.9914 N.ar 1 UNK -0.2599 7 C4 3.4455 -0.8359 -2.6981 C.3 1 UNK 0.0582 8 N2 4.2377 -0.6259 -1.4790 N.pl3 1 UNK -0.2828 9 C5 5.3779 -1.4333 -1.4776 C.ar 1 UNK 0.3175 10 C6 5.9695 -1.9903 -2.5715 C.ar 1 UNK 0.1395 11 C7 7.0902 -2.7272 -2.1254 C.ar 1 UNK 0.1942 12 C8 7.9924 -3.4696 -2.9534 C.1 1 UNK 0.1238 13 N3 8.7082 -4.0585 -3.6103 N.1 1 UNK -0.1891 14 N4 7.1605 -2.6108 -0.8103 N.ar 1 UNK -0.1443 15 N5 6.1017 -1.8005 -0.3820 N.ar 1 UNK -0.0509 16 C9 5.8285 -1.4370 0.9434 C.ar 1 UNK 0.2760 17 C10 4.5617 -1.6438 1.4753 C.ar 1 UNK 0.1168 18 C11 4.2958 -1.2839 2.7832 C.ar 1 UNK -0.0252 19 C12 5.2887 -0.7184 3.5619 C.ar 1 UNK 0.0580 20 C13 6.5505 -0.5107 3.0358 C.ar 1 UNK -0.0252 21 C14 6.8255 -0.8742 1.7308 C.ar 1 UNK 0.1168 22 Cl 8.4100 -0.6129 1.0713 Cl 1 UNK -0.0766 23 C15 4.9948 -0.3270 4.9872 C.3 1 UNK 0.4175 24 F 5.2699 -1.4066 5.8334 F 1 UNK -0.1659 25 F1 5.7953 0.7627 5.3461 F 1 UNK -0.1659 26 F2 3.6462 0.0261 5.1052 F 1 UNK -0.1659 27 Cl1 3.3140 -2.3526 0.4982 Cl 1 UNK -0.0766 28 S 5.4335 -1.8226 -4.2416 S.3 1 UNK -0.0810 29 C16 6.3247 -0.3484 -4.8101 C.3 1 UNK 0.1405 30 F3 7.6672 -0.6722 -5.0333 F 1 UNK -0.2371 31 H -1.0883 1.7046 -2.2876 H 1 UNK 0.0845 32 H1 -0.8329 -0.5123 -1.3617 H 1 UNK 0.0845 33 H2 2.7749 1.6078 -3.5844 H 1 UNK 0.0848 34 H3 3.9818 -0.4550 -3.5420 H 1 UNK 0.0528 35 H4 3.2671 -1.8824 -2.8317 H 1 UNK 0.0528 36 H5 3.9971 0.0006 -0.7586 H 1 UNK 0.1520 37 H6 7.8412 -3.0234 -0.2309 H 1 UNK 0.2380 38 H7 3.3551 -1.4374 3.1789 H 1 UNK 0.0640 39 H8 7.2878 -0.0838 3.6182 H 1 UNK 0.0640 40 H9 6.2615 0.4163 -4.0643 H 1 UNK 0.0735 41 H10 5.8867 0.0041 -5.7205 H 1 UNK 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 ar 11 9 10 ar 12 10 11 ar 13 10 28 1 14 11 12 1 15 11 14 ar 16 12 13 3 17 14 15 ar 18 15 16 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 17 27 1 23 18 19 ar 24 19 20 ar 25 19 23 1 26 20 21 ar 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 FDBD01899 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5442 1.6057 -1.0640 C.3 1 UNK -0.0559 2 C1 0.5100 0.0914 -0.8481 C.3 1 UNK -0.0045 3 S 0.8861 -0.7508 -2.4101 S.3 1 UNK -0.1255 4 C2 0.8017 -2.4553 -1.9717 C.ar 1 UNK 0.0081 5 C3 0.4936 -2.8233 -0.6678 C.ar 1 UNK -0.0448 6 C4 0.4278 -4.1593 -0.3255 C.ar 1 UNK -0.0181 7 C5 0.6696 -5.1339 -1.2825 C.ar 1 UNK 0.1333 8 C6 0.9778 -4.7676 -2.5845 C.ar 1 UNK -0.0181 9 C7 1.0377 -3.4324 -2.9308 C.ar 1 UNK -0.0448 10 O 0.6050 -6.4497 -0.9440 O.3 1 UNK -0.4116 11 C8 1.7743 -7.0983 -0.7856 C.2 1 UNK 0.4053 12 O1 2.8223 -6.4866 -0.8515 O.2 1 UNK -0.2260 13 N 1.7825 -8.4260 -0.5539 N.am 1 UNK -0.2839 14 C9 3.0547 -9.1317 -0.3816 C.3 1 UNK 0.0032 15 H 1.5357 1.9015 -1.4068 H 1 UNK 0.0238 16 H1 -0.1970 1.8826 -1.8138 H 1 UNK 0.0238 17 H2 0.3182 2.1118 -0.1255 H 1 UNK 0.0238 18 H3 1.2512 -0.1855 -0.0984 H 1 UNK 0.0377 19 H4 -0.4815 -0.2044 -0.5054 H 1 UNK 0.0377 20 H5 0.3059 -2.0647 0.0776 H 1 UNK 0.0630 21 H6 0.1883 -4.4456 0.6880 H 1 UNK 0.0655 22 H7 1.1663 -5.5272 -3.3287 H 1 UNK 0.0655 23 H8 1.2776 -3.1474 -3.9446 H 1 UNK 0.0630 24 H9 0.9460 -8.9143 -0.5013 H 1 UNK 0.1517 25 H10 3.6582 -9.0179 -1.2821 H 1 UNK 0.0427 26 H11 3.5902 -8.7125 0.4702 H 1 UNK 0.0427 27 H12 2.8621 -10.1899 -0.2047 H 1 UNK 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 FDBD02078 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0308 1.8361 -0.1812 C.3 1 UNK -0.0306 2 C1 -0.0832 0.3118 -0.2461 C.3 1 UNK 0.0897 3 O 0.7086 -0.2786 0.8183 O.3 1 UNK -0.4639 4 C2 0.7158 -1.6183 0.9012 C.2 1 UNK 0.3251 5 O1 0.0815 -2.2759 0.1106 O.2 1 UNK -0.2492 6 C3 1.5151 -2.3021 1.9803 C.3 1 UNK 0.1355 7 C4 2.9185 -1.7532 1.9903 C.ar 1 UNK -0.0234 8 C5 3.1327 -0.4077 2.2244 C.ar 1 UNK -0.0570 9 C6 4.4201 0.0958 2.2335 C.ar 1 UNK -0.0615 10 C7 5.4932 -0.7461 2.0090 C.ar 1 UNK -0.0617 11 C8 5.2790 -2.0917 1.7758 C.ar 1 UNK -0.0615 12 C9 3.9920 -2.5961 1.7709 C.ar 1 UNK -0.0570 13 S 0.7370 -2.0020 3.5912 S.3 1 UNK -0.0544 14 P -0.9947 -3.2229 3.5193 P.3 1 UNK 0.2297 15 S1 -1.8380 -3.2034 5.1810 S.2 1 UNK 0.0032 16 O2 -2.0034 -2.6581 2.3988 O.3 1 UNK -0.3267 17 C10 -2.3327 -1.2730 2.2751 C.3 1 UNK 0.0441 18 O3 -0.5724 -4.7319 3.1495 O.3 1 UNK -0.3267 19 C11 0.0526 -5.6160 4.0822 C.3 1 UNK 0.0441 20 H -0.5527 2.2711 -0.9656 H 1 UNK 0.0262 21 H1 1.0552 2.1224 -0.2978 H 1 UNK 0.0262 22 H2 -0.3303 2.1808 0.7652 H 1 UNK 0.0262 23 H3 0.2779 -0.0329 -1.1925 H 1 UNK 0.0694 24 H4 -1.1076 0.0255 -0.1294 H 1 UNK 0.0694 25 H5 1.5451 -3.3545 1.7892 H 1 UNK 0.0581 26 H6 2.3316 0.2208 2.3924 H 1 UNK 0.0621 27 H7 4.5800 1.1003 2.4079 H 1 UNK 0.0618 28 H8 6.4542 -0.3701 2.0155 H 1 UNK 0.0618 29 H9 6.0800 -2.7197 1.6054 H 1 UNK 0.0618 30 H10 3.8326 -3.6019 1.6035 H 1 UNK 0.0621 31 H11 -3.0176 -1.1403 1.4638 H 1 UNK 0.0528 32 H12 -1.4425 -0.7102 2.0861 H 1 UNK 0.0528 33 H13 -2.7846 -0.9314 3.1828 H 1 UNK 0.0528 34 H14 0.2376 -6.5587 3.6111 H 1 UNK 0.0528 35 H15 -0.5912 -5.7586 4.9249 H 1 UNK 0.0528 36 H16 0.9794 -5.1926 4.4090 H 1 UNK 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 FDBD02341 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1724 1.1552 0.2469 C.ar 1 UNK -0.0606 2 C1 1.2996 1.9375 0.1033 C.ar 1 UNK -0.0528 3 C2 2.5653 1.3675 0.2569 C.ar 1 UNK -0.0014 4 C3 2.6801 0.0075 0.5552 C.ar 1 UNK -0.0412 5 C4 1.5446 -0.7624 0.6960 C.ar 1 UNK 0.0554 6 C5 0.2937 -0.1909 0.5423 C.ar 1 UNK -0.0501 7 C6 1.6664 -2.2296 1.0178 C.3 1 UNK 0.4174 8 F 1.6739 -2.4035 2.4059 F 1 UNK -0.1659 9 F1 0.5810 -2.9194 0.4672 F 1 UNK -0.1659 10 F2 2.8574 -2.7279 0.4789 F 1 UNK -0.1659 11 C7 3.7751 2.1973 0.1044 C.2 1 UNK 0.0708 12 N 4.9433 1.6940 0.3592 N.2 1 UNK -0.1827 13 N1 6.0935 2.4784 0.2023 N.am 1 UNK -0.1903 14 C8 7.3119 1.9323 0.3860 C.2 1 UNK 0.3234 15 O 8.3102 2.6132 0.2498 O.2 1 UNK -0.2507 16 N2 7.4238 0.6315 0.7206 N.am 1 UNK -0.2681 17 C9 8.6814 0.0909 1.0204 C.ar 1 UNK 0.0350 18 C10 8.9656 -1.2286 0.6952 C.ar 1 UNK -0.0370 19 C11 10.2051 -1.7607 0.9910 C.ar 1 UNK -0.0179 20 C12 11.1661 -0.9772 1.6130 C.ar 1 UNK 0.1301 21 C13 10.8828 0.3412 1.9382 C.ar 1 UNK -0.0179 22 C14 9.6456 0.8763 1.6378 C.ar 1 UNK -0.0370 23 O1 12.3862 -1.5019 1.9044 O.3 1 UNK -0.4057 24 C15 13.3275 -0.6385 2.5451 C.3 1 UNK 0.5752 25 F3 12.8040 -0.2029 3.7672 F 1 UNK -0.1328 26 F4 14.5203 -1.3341 2.7701 F 1 UNK -0.1328 27 F5 13.5797 0.4667 1.7253 F 1 UNK -0.1328 28 C16 3.6542 3.6299 -0.3475 C.3 1 UNK 0.0169 29 C17 3.7405 3.6914 -1.8508 C.ar 1 UNK -0.0414 30 C18 4.9771 3.7652 -2.4671 C.ar 1 UNK -0.0570 31 C19 5.0634 3.8218 -3.8427 C.ar 1 UNK -0.0441 32 C20 3.8991 3.8039 -4.6134 C.ar 1 UNK 0.0518 33 C21 2.6545 3.7288 -3.9848 C.ar 1 UNK -0.0441 34 C22 2.5830 3.6680 -2.6085 C.ar 1 UNK -0.0570 35 C23 3.9811 3.8629 -6.0418 C.1 1 UNK 0.0992 36 N3 4.0462 3.9096 -7.1750 N.1 1 UNK -0.1909 37 H -0.8071 1.5956 0.1329 H 1 UNK 0.0618 38 H1 1.2035 2.9881 -0.1277 H 1 UNK 0.0624 39 H2 3.6558 -0.4398 0.6750 H 1 UNK 0.0629 40 H3 -0.5922 -0.7987 0.6533 H 1 UNK 0.0623 41 H4 6.0129 3.4146 -0.0385 H 1 UNK 0.1788 42 H5 6.6339 0.0696 0.7539 H 1 UNK 0.1564 43 H6 8.2173 -1.8388 0.2113 H 1 UNK 0.0637 44 H7 10.4262 -2.7872 0.7384 H 1 UNK 0.0655 45 H8 11.6314 0.9506 2.4225 H 1 UNK 0.0655 46 H9 9.4253 1.9029 1.8907 H 1 UNK 0.0637 47 H10 2.6957 4.0339 -0.0218 H 1 UNK 0.0377 48 H11 4.4628 4.2175 0.0872 H 1 UNK 0.0377 49 H12 5.8768 3.7789 -1.8698 H 1 UNK 0.0621 50 H13 6.0292 3.8801 -4.3225 H 1 UNK 0.0630 51 H14 1.7501 3.7147 -4.5749 H 1 UNK 0.0630 52 H15 1.6211 3.6095 -2.1211 H 1 UNK 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 FDBD02304 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.0226 -2.9300 4.9119 C.3 1 UNK -0.0307 2 C1 -3.6033 -4.2632 4.2893 C.3 1 UNK 0.0868 3 O -2.7601 -4.0182 3.1619 O.3 1 UNK -0.4922 4 C2 -2.2966 -5.1049 2.4902 C.ar 1 UNK 0.1205 5 C3 -2.6509 -6.3808 2.9042 C.ar 1 UNK -0.0197 6 C4 -2.1789 -7.4838 2.2195 C.ar 1 UNK -0.0545 7 C5 -1.3536 -7.3171 1.1227 C.ar 1 UNK -0.0393 8 C6 -0.9987 -6.0467 0.7084 C.ar 1 UNK -0.0545 9 C7 -1.4731 -4.9402 1.3860 C.ar 1 UNK -0.0197 10 C8 -0.8398 -8.5222 0.3779 C.3 1 UNK 0.0135 11 C9 -0.0206 -9.3979 1.3282 C.3 1 UNK -0.0537 12 C10 -2.0214 -9.3274 -0.1665 C.3 1 UNK -0.0537 13 C11 0.0444 -8.0649 -0.7840 C.3 1 UNK 0.0572 14 O1 0.5317 -9.2076 -1.4902 O.3 1 UNK -0.3743 15 C12 1.3726 -8.8894 -2.6009 C.3 1 UNK 0.0728 16 C13 1.8263 -10.1621 -3.2683 C.ar 1 UNK -0.0185 17 C14 2.9907 -10.7825 -2.8537 C.ar 1 UNK -0.0562 18 C15 3.4095 -11.9504 -3.4635 C.ar 1 UNK -0.0580 19 C16 2.6655 -12.5006 -4.4895 C.ar 1 UNK -0.0193 20 C17 1.4971 -11.8802 -4.9073 C.ar 1 UNK 0.1288 21 C18 1.0759 -10.7110 -4.2896 C.ar 1 UNK -0.0140 22 O2 0.7636 -12.4192 -5.9163 O.3 1 UNK -0.4560 23 C19 -0.3132 -11.7223 -6.3649 C.ar 1 UNK 0.1284 24 C20 -0.1630 -10.7892 -7.3808 C.ar 1 UNK -0.0193 25 C21 -1.2593 -10.0820 -7.8351 C.ar 1 UNK -0.0583 26 C22 -2.5054 -10.3031 -7.2781 C.ar 1 UNK -0.0615 27 C23 -2.6577 -11.2321 -6.2653 C.ar 1 UNK -0.0583 28 C24 -1.5659 -11.9467 -5.8120 C.ar 1 UNK -0.0193 29 H -4.6540 -3.1135 5.7561 H 1 UNK 0.0262 30 H1 -4.5552 -2.3499 4.1875 H 1 UNK 0.0262 31 H2 -3.1518 -2.3942 5.2275 H 1 UNK 0.0262 32 H3 -4.4741 -4.7990 3.9737 H 1 UNK 0.0694 33 H4 -3.0707 -4.8433 5.0137 H 1 UNK 0.0694 34 H5 -3.2665 -6.5057 3.7230 H 1 UNK 0.0654 35 H6 -2.4425 -8.4331 2.5268 H 1 UNK 0.0622 36 H7 -0.3789 -5.9249 -0.1077 H 1 UNK 0.0622 37 H8 -1.2151 -3.9919 1.0710 H 1 UNK 0.0654 38 H9 -0.6389 -9.7177 2.1408 H 1 UNK 0.0239 39 H10 0.8057 -8.8348 1.7090 H 1 UNK 0.0239 40 H11 0.3443 -10.2536 0.7994 H 1 UNK 0.0239 41 H12 -2.6397 -9.6472 0.6461 H 1 UNK 0.0239 42 H13 -1.6565 -10.1831 -0.6952 H 1 UNK 0.0239 43 H14 -2.5943 -8.7151 -0.8311 H 1 UNK 0.0239 44 H15 0.8707 -7.5018 -0.4032 H 1 UNK 0.0568 45 H16 -0.5285 -7.4525 -1.4486 H 1 UNK 0.0568 46 H17 2.2260 -8.3431 -2.2572 H 1 UNK 0.0610 47 H18 0.8267 -8.2938 -3.3024 H 1 UNK 0.0610 48 H19 3.5480 -10.3729 -2.0877 H 1 UNK 0.0621 49 H20 4.2786 -12.4116 -3.1521 H 1 UNK 0.0619 50 H21 2.9786 -13.3723 -4.9446 H 1 UNK 0.0654 51 H22 0.2028 -10.2521 -4.5931 H 1 UNK 0.0658 52 H23 0.7669 -10.6237 -7.7966 H 1 UNK 0.0654 53 H24 -1.1482 -9.3881 -8.5908 H 1 UNK 0.0619 54 H25 -3.3232 -9.7738 -7.6189 H 1 UNK 0.0618 55 H26 -3.5878 -11.3917 -5.8477 H 1 UNK 0.0619 56 H27 -1.6818 -12.6469 -5.0628 H 1 UNK 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 FDBD02067 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1109 1.5016 0.0233 C.3 1 UNK -0.0064 2 C1 -0.0230 -0.0028 0.0057 C.2 1 UNK 0.1067 3 C2 0.1237 -0.6809 1.1569 C.2 1 UNK -0.0187 4 C3 0.3391 0.0203 2.3703 C.2 1 UNK -0.0419 5 O 0.5048 1.2263 2.3553 O.co2 1 UNK -0.8142 6 N 0.3605 -0.6482 3.5404 N.4 1 UNK -0.2757 7 C4 0.5830 0.0763 4.7941 C.3 1 UNK 0.0331 8 O1 0.1678 -2.0510 3.5579 O.3 1 UNK -0.2764 9 C5 1.3758 -2.8051 3.4397 C.3 1 UNK 0.0645 10 O2 -0.0913 -0.6684 -1.1649 O.2 1 UNK -0.4085 11 P -1.0386 -1.9694 -1.2116 P.3 1 UNK 0.5323 12 O3 -0.6417 -2.9075 -0.1379 O.2 1 UNK -0.2153 13 O4 -2.5712 -1.5254 -0.9969 O.3 1 UNK -0.2803 14 C6 -3.2496 -0.6219 -1.8717 C.3 1 UNK 0.0489 15 O5 -0.8851 -2.6940 -2.6411 O.3 1 UNK -0.2803 16 C7 -1.5182 -3.9357 -2.9563 C.3 1 UNK 0.0489 17 H -0.0387 1.8513 1.0320 H 1 UNK 0.0308 18 H1 -1.0466 1.8091 -0.3947 H 1 UNK 0.0308 19 H2 0.6902 1.9125 -0.5548 H 1 UNK 0.0308 20 H3 0.0796 -1.7120 1.1576 H 1 UNK 0.0656 21 H4 0.7072 1.1186 4.5865 H 1 UNK 0.0476 22 H5 1.4635 -0.2996 5.2719 H 1 UNK 0.0476 23 H6 -0.2592 -0.0609 5.4396 H 1 UNK 0.0476 24 H7 1.1474 -3.8502 3.4610 H 1 UNK 0.0549 25 H8 2.0269 -2.5657 4.2543 H 1 UNK 0.0549 26 H9 1.8577 -2.5641 2.5153 H 1 UNK 0.0549 27 H10 -4.2529 -0.4789 -1.5285 H 1 UNK 0.0530 28 H11 -3.2656 -1.0282 -2.8614 H 1 UNK 0.0530 29 H12 -2.7382 0.3179 -1.8802 H 1 UNK 0.0530 30 H13 -1.2712 -4.2177 -3.9585 H 1 UNK 0.0530 31 H14 -2.5790 -3.8279 -2.8672 H 1 UNK 0.0530 32 H15 -1.1784 -4.6913 -2.2792 H 1 UNK 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 FDBD02003 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8727 1.5341 0.1091 C.3 1 UNK -0.0607 2 C1 -4.2189 0.1558 -0.0088 C.3 1 UNK -0.0044 3 C2 -5.2422 -0.9259 0.3428 C.3 1 UNK 0.1596 4 O -6.2657 -0.9846 -0.6654 O.3 1 UNK -0.3486 5 C3 -6.6390 -2.3668 -0.8094 C.3 1 UNK 0.0801 6 C4 -5.7210 -3.1349 0.1666 C.3 1 UNK 0.1188 7 C5 -5.2465 -4.4490 -0.4569 C.3 1 UNK 0.1179 8 O1 -4.4969 -5.1906 0.5076 O.3 1 UNK -0.4893 9 C6 -3.9992 -6.3924 0.1114 C.ar 1 UNK 0.1209 10 C7 -4.2238 -6.8441 -1.1807 C.ar 1 UNK -0.0165 11 C8 -3.7184 -8.0648 -1.5832 C.ar 1 UNK -0.0159 12 C9 -2.9860 -8.8392 -0.6952 C.ar 1 UNK 0.1287 13 C10 -2.7615 -8.3873 0.5970 C.ar 1 UNK -0.0159 14 C11 -3.2622 -7.1640 0.9976 C.ar 1 UNK -0.0165 15 O2 -2.4888 -10.0411 -1.0912 O.3 1 UNK -0.4560 16 C12 -2.6398 -10.3958 -2.3942 C.ar 1 UNK 0.1284 17 C13 -1.6798 -10.0343 -3.3286 C.ar 1 UNK -0.0193 18 C14 -1.8354 -10.3966 -4.6525 C.ar 1 UNK -0.0583 19 C15 -2.9468 -11.1186 -5.0469 C.ar 1 UNK -0.0615 20 C16 -3.9051 -11.4797 -4.1179 C.ar 1 UNK -0.0583 21 C17 -3.7513 -11.1252 -2.7916 C.ar 1 UNK -0.0193 22 O3 -4.6100 -2.2239 0.3501 O.3 1 UNK -0.3425 23 H -4.1570 2.2906 -0.1368 H 1 UNK 0.0231 24 H1 -5.2168 1.6810 1.1115 H 1 UNK 0.0231 25 H2 -5.7015 1.5946 -0.5650 H 1 UNK 0.0231 26 H3 -3.3901 0.0953 0.6653 H 1 UNK 0.0311 27 H4 -3.8748 0.0089 -1.0112 H 1 UNK 0.0311 28 H5 -5.6512 -0.6848 1.3017 H 1 UNK 0.0909 29 H6 -6.4784 -2.6966 -1.8146 H 1 UNK 0.0588 30 H7 -7.6751 -2.5268 -0.5954 H 1 UNK 0.0588 31 H8 -6.2053 -3.4031 1.0822 H 1 UNK 0.0654 32 H9 -4.6280 -4.2388 -1.3044 H 1 UNK 0.0723 33 H10 -6.0944 -5.0229 -0.7677 H 1 UNK 0.0723 34 H11 -4.7686 -6.2680 -1.8413 H 1 UNK 0.0655 35 H12 -3.8856 -8.4009 -2.5445 H 1 UNK 0.0655 36 H13 -2.2204 -8.9652 1.2590 H 1 UNK 0.0655 37 H14 -3.0880 -6.8241 1.9563 H 1 UNK 0.0655 38 H15 -0.8503 -9.4952 -3.0347 H 1 UNK 0.0654 39 H16 -1.1216 -10.1282 -5.3478 H 1 UNK 0.0619 40 H17 -3.0612 -11.3884 -6.0364 H 1 UNK 0.0618 41 H18 -4.7360 -12.0145 -4.4156 H 1 UNK 0.0619 42 H19 -4.4624 -11.4026 -2.0970 H 1 UNK 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 FDBD02220 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0495 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0114 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0495 4 N 0.6897 -0.4778 -1.2066 N.3 1 UNK -0.2268 5 P 2.3141 -0.7877 -0.8941 P.3 1 UNK 0.3798 6 O 2.9726 0.4536 -0.4292 O.2 1 UNK -0.2497 7 F 2.4396 -1.9607 0.2880 F 1 UNK -0.1531 8 N1 3.0632 -1.3270 -2.3014 N.3 1 UNK -0.2268 9 C3 4.4857 -1.6081 -2.0660 C.3 1 UNK 0.0114 10 C4 4.6674 -3.0958 -1.7581 C.3 1 UNK -0.0495 11 C5 5.2910 -1.2436 -3.3148 C.3 1 UNK -0.0495 12 H -0.5195 1.8709 0.8907 H 1 UNK 0.0245 13 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0245 14 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0245 15 H3 0.5196 -0.3586 0.8688 H 1 UNK 0.0460 16 H4 -1.9508 -0.1791 -0.8539 H 1 UNK 0.0245 17 H5 -1.9341 -0.1885 0.8933 H 1 UNK 0.0245 18 H6 -1.4189 -1.6035 0.0070 H 1 UNK 0.0245 19 H7 0.6198 0.2362 -1.9316 H 1 UNK 0.1331 20 H8 2.9797 -0.6082 -3.0202 H 1 UNK 0.1331 21 H9 4.8316 -1.0274 -1.2365 H 1 UNK 0.0460 22 H10 4.3215 -3.6765 -2.5876 H 1 UNK 0.0245 23 H11 4.1042 -3.3507 -0.8847 H 1 UNK 0.0245 24 H12 5.7035 -3.3006 -1.5867 H 1 UNK 0.0245 25 H13 4.9451 -1.8243 -4.1443 H 1 UNK 0.0245 26 H14 6.3271 -1.4484 -3.1434 H 1 UNK 0.0245 27 H15 5.1639 -0.2032 -3.5301 H 1 UNK 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 FDBD01859 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0327 1.3424 0.0368 C.2 1 UNK -0.0987 2 C1 0.0461 0.0137 0.0371 C.2 1 UNK -0.0692 3 C2 -1.2204 -0.7346 0.0145 C.2 1 UNK -0.0659 4 C3 -1.2078 -2.0586 -0.0962 C.2 1 UNK -0.0796 5 C4 0.0926 -2.7827 -0.3325 C.3 1 UNK -0.0058 6 C5 0.3433 -3.7469 0.7982 C.2 1 UNK 0.0013 7 C6 0.0171 -5.0309 0.7598 C.2 1 UNK -0.0255 8 C7 -0.6464 -5.7138 -0.4083 C.3 1 UNK -0.0397 9 C8 0.4033 -5.7132 2.0481 C.3 1 UNK 0.1315 10 C9 1.0406 -4.6174 2.9206 C.3 1 UNK 0.0512 11 C10 0.9784 -3.3752 2.0577 C.2 1 UNK 0.1634 12 O 1.3769 -2.2702 2.3613 O.2 1 UNK -0.2922 13 O1 1.3628 -6.7715 1.7878 O.3 1 UNK -0.4562 14 C11 1.3474 -7.8258 2.6184 C.2 1 UNK 0.3119 15 O2 0.5583 -7.8632 3.5326 O.2 1 UNK -0.2505 16 C12 2.3143 -8.9629 2.4106 C.3 1 UNK 0.0688 17 C13 2.5292 -9.9295 3.5769 C.3 1 UNK -0.0033 18 C14 2.7664 -11.3800 3.2439 C.2 1 UNK -0.0809 19 C15 2.7881 -12.2763 4.1991 C.2 1 UNK -0.0793 20 C16 2.5759 -11.8568 5.6309 C.3 1 UNK -0.0440 21 C17 3.0252 -13.7268 3.8661 C.3 1 UNK -0.0440 22 C18 3.6247 -8.9291 3.1996 C.3 1 UNK -0.0144 23 C19 4.8770 -9.4783 2.5134 C.3 1 UNK -0.0585 24 C20 3.8530 -7.7437 4.1396 C.3 1 UNK -0.0585 25 H 0.9210 1.8674 0.0527 H 1 UNK 0.0535 26 H1 -0.8661 1.8494 0.0207 H 1 UNK 0.0535 27 H2 0.9448 -0.4933 0.0532 H 1 UNK 0.0612 28 H3 -2.1185 -0.2312 0.0846 H 1 UNK 0.0614 29 H4 -2.0885 -2.5911 -0.0204 H 1 UNK 0.0575 30 H5 0.8923 -2.0734 -0.3803 H 1 UNK 0.0357 31 H6 0.0382 -3.3215 -1.2553 H 1 UNK 0.0357 32 H7 -0.8098 -5.0030 -1.1912 H 1 UNK 0.0276 33 H8 -1.5847 -6.1228 -0.0964 H 1 UNK 0.0276 34 H9 -0.0159 -6.5005 -0.7667 H 1 UNK 0.0276 35 H10 -0.4406 -6.1622 2.5289 H 1 UNK 0.0786 36 H11 2.0541 -4.8636 3.1594 H 1 UNK 0.0385 37 H12 0.5368 -4.4929 3.8563 H 1 UNK 0.0385 38 H13 2.0551 -9.0686 1.3779 H 1 UNK 0.0425 39 H14 1.9950 -10.1649 4.4736 H 1 UNK 0.0356 40 H15 2.9117 -11.6672 2.2634 H 1 UNK 0.0575 41 H16 2.4244 -10.7984 5.6738 H 1 UNK 0.0274 42 H17 3.4368 -12.1176 6.2103 H 1 UNK 0.0274 43 H18 1.7158 -12.3565 6.0252 H 1 UNK 0.0274 44 H19 3.1537 -13.8337 2.8092 H 1 UNK 0.0274 45 H20 2.1846 -14.3077 4.1838 H 1 UNK 0.0274 46 H21 3.9056 -14.0689 4.3689 H 1 UNK 0.0274 47 H22 4.6071 -10.2995 1.8828 H 1 UNK 0.0235 48 H23 5.5728 -9.8116 3.2548 H 1 UNK 0.0235 49 H24 5.3269 -8.7079 1.9227 H 1 UNK 0.0235 50 H25 2.9189 -7.4398 4.5638 H 1 UNK 0.0235 51 H26 4.2769 -6.9293 3.5901 H 1 UNK 0.0235 52 H27 4.5228 -8.0330 4.9222 H 1 UNK 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 FDBD01898 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6575 -0.7923 2.2784 C.3 1 UNK 0.0032 2 N 0.8220 -1.1231 1.1215 N.am 1 UNK -0.2839 3 C1 1.3715 -1.7071 0.0382 C.2 1 UNK 0.4054 4 O 2.5601 -1.9593 0.0213 O.2 1 UNK -0.2260 5 O1 0.6033 -2.0111 -1.0254 O.3 1 UNK -0.4111 6 C2 1.2343 -2.5181 -2.1176 C.ar 1 UNK 0.1412 7 C3 1.6394 -1.6730 -3.1406 C.ar 1 UNK -0.0187 8 C4 2.2802 -2.1905 -4.2494 C.ar 1 UNK -0.0583 9 C5 2.5177 -3.5498 -4.3404 C.ar 1 UNK -0.0611 10 C6 2.1146 -4.3940 -3.3226 C.ar 1 UNK -0.0503 11 C7 1.4791 -3.8803 -2.2084 C.ar 1 UNK 0.0502 12 C8 1.0399 -4.8011 -1.0992 C.3 1 UNK 0.1889 13 O2 -0.3798 -5.0473 -1.1911 O.3 1 UNK -0.3448 14 C9 -0.5498 -6.2852 -0.4588 C.3 1 UNK 0.0744 15 C10 0.7269 -7.0766 -0.8185 C.3 1 UNK 0.0744 16 O3 1.6783 -6.0820 -1.2380 O.3 1 UNK -0.3448 17 H 2.1107 -1.7024 2.6714 H 1 UNK 0.0427 18 H1 2.4411 -0.0984 1.9742 H 1 UNK 0.0427 19 H2 1.0425 -0.3300 3.0505 H 1 UNK 0.0427 20 H3 -0.1268 -0.9217 1.1350 H 1 UNK 0.1517 21 H4 1.4535 -0.6114 -3.0703 H 1 UNK 0.0654 22 H5 2.5958 -1.5331 -5.0460 H 1 UNK 0.0619 23 H6 3.0186 -3.9526 -5.2083 H 1 UNK 0.0618 24 H7 2.3006 -5.4553 -3.3963 H 1 UNK 0.0623 25 H8 1.2836 -4.3638 -0.1310 H 1 UNK 0.0966 26 H9 -0.5969 -6.0957 0.6136 H 1 UNK 0.0584 27 H10 -1.4402 -6.8148 -0.7975 H 1 UNK 0.0584 28 H11 1.0992 -7.6119 0.0550 H 1 UNK 0.0584 29 H12 0.5239 -7.7731 -1.6320 H 1 UNK 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 FDBD01988 48 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0060 -1.1638 0.0844 C.1 1 UNK -0.1158 2 C1 -0.0154 0.0100 0.1074 C.1 1 UNK -0.0647 3 C2 -0.0272 1.4816 0.1363 C.3 1 UNK 0.1528 4 O 1.3137 1.9702 0.0626 O.3 1 UNK -0.4486 5 C3 1.4795 3.3093 0.0779 C.2 1 UNK 0.3331 6 O1 0.5107 4.0412 0.1519 O.2 1 UNK -0.2456 7 C4 2.7828 3.8631 0.0078 C.2 1 UNK 0.0254 8 C5 2.9439 5.2020 -0.1002 C.2 1 UNK -0.0440 9 C6 1.7451 6.0906 -0.3109 C.3 1 UNK -0.0395 10 C7 4.2818 5.7872 -0.0126 C.2 1 UNK -0.0625 11 C8 4.4407 7.1079 -0.1192 C.2 1 UNK -0.0835 12 C9 5.8190 7.7107 -0.0289 C.3 1 UNK -0.0319 13 C10 6.0868 8.5597 -1.2732 C.3 1 UNK -0.0404 14 C11 5.1252 9.7496 -1.2954 C.3 1 UNK -0.0621 15 C12 7.5289 9.0699 -1.2418 C.3 1 UNK -0.0502 16 C13 7.8351 9.8137 -2.5433 C.3 1 UNK -0.0526 17 C14 9.2772 10.3238 -2.5119 C.3 1 UNK -0.0507 18 C15 9.5835 11.0676 -3.8134 C.3 1 UNK -0.0467 19 C16 8.7122 12.3222 -3.9011 C.3 1 UNK -0.0627 20 C17 11.0597 11.4693 -3.8360 C.3 1 UNK -0.0627 21 H 0.0020 -2.1576 0.0649 H 1 UNK 0.1229 22 H1 -0.4795 1.8169 1.0462 H 1 UNK 0.0838 23 H2 -0.5875 1.8503 -0.6974 H 1 UNK 0.0838 24 H3 3.6085 3.2449 0.0392 H 1 UNK 0.0691 25 H4 0.8594 5.4915 -0.3491 H 1 UNK 0.0278 26 H5 1.8544 6.6247 -1.2316 H 1 UNK 0.0278 27 H6 1.6703 6.7865 0.4984 H 1 UNK 0.0278 28 H7 5.1027 5.1787 0.1316 H 1 UNK 0.0617 29 H8 3.6198 7.7164 -0.2635 H 1 UNK 0.0572 30 H9 6.5469 6.9289 0.0329 H 1 UNK 0.0310 31 H10 5.8824 8.3268 0.8437 H 1 UNK 0.0310 32 H11 5.9380 7.9645 -2.1499 H 1 UNK 0.0301 33 H12 5.2740 10.3448 -0.4187 H 1 UNK 0.0233 34 H13 4.1167 9.3928 -1.3174 H 1 UNK 0.0233 35 H14 5.3125 10.3433 -2.1656 H 1 UNK 0.0233 36 H15 8.1982 8.2415 -1.1385 H 1 UNK 0.0268 37 H16 7.6540 9.7350 -0.4130 H 1 UNK 0.0268 38 H17 7.1659 10.6422 -2.6466 H 1 UNK 0.0265 39 H18 7.7099 9.1487 -3.3721 H 1 UNK 0.0265 40 H19 9.9464 9.4953 -2.4086 H 1 UNK 0.0268 41 H20 9.4023 10.9889 -1.6831 H 1 UNK 0.0268 42 H21 9.3747 10.4294 -4.6465 H 1 UNK 0.0295 43 H22 8.9210 12.9604 -3.0680 H 1 UNK 0.0232 44 H23 7.6798 12.0413 -3.8853 H 1 UNK 0.0232 45 H24 8.9264 12.8423 -4.8113 H 1 UNK 0.0232 46 H25 11.2685 12.1075 -3.0029 H 1 UNK 0.0232 47 H26 11.2739 11.9894 -4.7462 H 1 UNK 0.0232 48 H27 11.6691 10.5919 -3.7747 H 1 UNK 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 FDBD01975 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7939 0.4066 -1.8113 C.ar 1 UNK -0.0563 2 C1 -0.5137 -0.7215 -1.0616 C.ar 1 UNK -0.0255 3 C2 0.6431 -1.4411 -1.2943 C.ar 1 UNK 0.1383 4 C3 1.5319 -1.0255 -2.2922 C.ar 1 UNK 0.1073 5 C4 1.2402 0.1169 -3.0461 C.ar 1 UNK 0.1383 6 C5 0.0789 0.8246 -2.7994 C.ar 1 UNK -0.0255 7 F 2.0916 0.5271 -4.0115 F 1 UNK -0.2046 8 C6 2.7689 -1.7865 -2.5474 C.2 1 UNK 0.2570 9 O 2.7679 -2.6947 -3.3552 O.2 1 UNK -0.2695 10 N 3.9005 -1.4750 -1.8849 N.am 1 UNK -0.2357 11 C7 5.0311 -2.1706 -2.1182 C.2 1 UNK 0.3104 12 O1 5.0302 -3.0788 -2.9260 O.2 1 UNK -0.2521 13 N1 6.1627 -1.8591 -1.4557 N.am 1 UNK -0.2691 14 C8 7.3106 -2.6413 -1.6253 C.ar 1 UNK 0.0348 15 C9 8.1517 -2.8854 -0.5476 C.ar 1 UNK -0.0401 16 C10 9.2836 -3.6582 -0.7181 C.ar 1 UNK -0.0535 17 C11 9.5800 -4.1883 -1.9604 C.ar 1 UNK -0.0077 18 C12 8.7445 -3.9471 -3.0355 C.ar 1 UNK -0.0535 19 C13 7.6080 -3.1798 -2.8703 C.ar 1 UNK -0.0401 20 C14 10.8164 -5.0303 -2.1431 C.3 1 UNK 0.1429 21 O2 10.4991 -6.4019 -1.8981 O.2 1 UNK -0.3888 22 N2 11.5985 -7.2823 -2.0441 N.2 1 UNK -0.0884 23 C15 11.4411 -8.5513 -1.8491 C.2 1 UNK 0.0902 24 C16 12.6355 -9.4702 -1.8671 C.3 1 UNK 0.0051 25 C17 13.4104 -9.5958 -3.1803 C.3 1 UNK -0.0441 26 C18 14.0180 -8.8292 -2.0038 C.3 1 UNK -0.0441 27 C19 10.0917 -9.0994 -1.6089 C.ar 1 UNK -0.0002 28 C20 8.9813 -8.5265 -2.2321 C.ar 1 UNK -0.0514 29 C21 7.7231 -9.0431 -2.0037 C.ar 1 UNK -0.0428 30 C22 7.5598 -10.1277 -1.1582 C.ar 1 UNK 0.0410 31 C23 8.6572 -10.7003 -0.5371 C.ar 1 UNK -0.0428 32 C24 9.9212 -10.1964 -0.7620 C.ar 1 UNK -0.0514 33 Cl 5.9728 -10.7719 -0.8753 Cl 1 UNK -0.0835 34 F1 0.9152 -2.5422 -0.5603 F 1 UNK -0.2046 35 H -1.7017 0.9618 -1.6269 H 1 UNK 0.0619 36 H1 -1.2008 -1.0408 -0.2920 H 1 UNK 0.0646 37 H2 -0.1478 1.7064 -3.3803 H 1 UNK 0.0646 38 H3 3.9013 -0.7502 -1.2403 H 1 UNK 0.1594 39 H4 6.1815 -1.0927 -0.8614 H 1 UNK 0.1564 40 H5 7.9211 -2.4711 0.4228 H 1 UNK 0.0636 41 H6 9.9381 -3.8484 0.1197 H 1 UNK 0.0622 42 H7 8.9788 -4.3622 -4.0046 H 1 UNK 0.0622 43 H8 6.9558 -2.9918 -3.7104 H 1 UNK 0.0636 44 H9 11.1842 -4.9191 -3.1631 H 1 UNK 0.0775 45 H10 11.5848 -4.7043 -1.4421 H 1 UNK 0.0775 46 H11 12.5530 -10.3606 -1.2438 H 1 UNK 0.0365 47 H12 13.8378 -10.5691 -3.4213 H 1 UNK 0.0272 48 H13 13.0564 -9.0139 -4.0312 H 1 UNK 0.0272 49 H14 14.0637 -7.7429 -2.0808 H 1 UNK 0.0272 50 H15 14.8451 -9.2981 -1.4709 H 1 UNK 0.0272 51 H16 9.1073 -7.6805 -2.8914 H 1 UNK 0.0624 52 H17 6.8634 -8.6007 -2.4849 H 1 UNK 0.0632 53 H18 8.5235 -11.5457 0.1214 H 1 UNK 0.0632 54 H19 10.7763 -10.6437 -0.2771 H 1 UNK 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 FDBD02272 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.7135 1.9058 3.2876 C.3 1 UNK -0.0440 2 C1 -3.6922 0.6351 2.4777 C.2 1 UNK -0.0793 3 C2 -2.5903 -0.0679 2.3908 C.2 1 UNK -0.0809 4 C3 -1.3439 0.3941 3.1008 C.3 1 UNK -0.0033 5 C4 -0.1516 -0.5644 3.1308 C.3 1 UNK 0.0688 6 C5 -0.3136 -1.8980 2.4481 C.2 1 UNK 0.3119 7 O 0.2840 -2.1289 1.4237 O.2 1 UNK -0.2505 8 O1 -1.1218 -2.8295 2.9781 O.3 1 UNK -0.4562 9 C6 -1.2296 -4.0907 2.2667 C.3 1 UNK 0.1315 10 C7 -0.2270 -5.1101 2.8358 C.3 1 UNK 0.0512 11 C8 -1.0969 -6.2394 3.3450 C.2 1 UNK 0.1635 12 O2 -0.7101 -7.2591 3.8766 O.2 1 UNK -0.2922 13 C9 -2.4851 -5.8780 3.0800 C.2 1 UNK 0.0049 14 C10 -2.5925 -4.6983 2.4858 C.2 1 UNK -0.0254 15 C11 -3.8944 -4.0539 2.0850 C.3 1 UNK -0.0397 16 C12 -3.6625 -6.7468 3.4405 C.3 1 UNK 0.0340 17 C13 -3.9000 -7.7517 2.3429 C.ar 1 UNK 0.1092 18 C14 -3.3576 -8.9805 2.2705 C.ar 1 UNK -0.0204 19 C15 -3.8488 -9.5759 1.0860 C.ar 1 UNK -0.0236 20 C16 -4.6620 -8.6754 0.5054 C.ar 1 UNK 0.0921 21 O3 -4.6938 -7.5746 1.2741 O.2 1 UNK -0.4675 22 C17 -0.1089 0.6822 2.2447 C.3 1 UNK -0.0144 23 C18 -0.2340 0.4794 0.7334 C.3 1 UNK -0.0585 24 C19 0.8027 1.8300 2.6835 C.3 1 UNK -0.0585 25 C20 -4.9387 0.1732 1.7677 C.3 1 UNK -0.0440 26 H -2.7469 2.0725 3.7151 H 1 UNK 0.0274 27 H1 -4.4389 1.8184 4.0693 H 1 UNK 0.0274 28 H2 -3.9698 2.7287 2.6535 H 1 UNK 0.0274 29 H3 -2.5757 -0.9381 1.8362 H 1 UNK 0.0575 30 H4 -1.8976 0.9371 3.8380 H 1 UNK 0.0356 31 H5 0.4746 -0.9700 3.8978 H 1 UNK 0.0425 32 H6 -1.0464 -3.8882 1.2321 H 1 UNK 0.0786 33 H7 0.3413 -4.6792 3.6334 H 1 UNK 0.0385 34 H8 0.4847 -5.4369 2.1067 H 1 UNK 0.0385 35 H9 -3.6975 -3.1077 1.6258 H 1 UNK 0.0276 36 H10 -4.5029 -3.9093 2.9532 H 1 UNK 0.0276 37 H11 -4.4072 -4.6871 1.3915 H 1 UNK 0.0276 38 H12 -4.5331 -6.1362 3.5596 H 1 UNK 0.0393 39 H13 -3.4593 -7.2607 4.3567 H 1 UNK 0.0393 40 H14 -2.7076 -9.4068 2.9493 H 1 UNK 0.0652 41 H15 -3.6262 -10.5202 0.7343 H 1 UNK 0.0649 42 H16 -5.1745 -8.8079 -0.3805 H 1 UNK 0.1029 43 H17 -0.8900 -0.3428 0.5370 H 1 UNK 0.0235 44 H18 0.7310 0.2723 0.3202 H 1 UNK 0.0235 45 H19 -0.6306 1.3668 0.2861 H 1 UNK 0.0235 46 H20 0.8192 1.8839 3.7520 H 1 UNK 0.0235 47 H21 0.4324 2.7517 2.2856 H 1 UNK 0.0235 48 H22 1.7940 1.6572 2.3198 H 1 UNK 0.0235 49 H23 -5.7318 0.8676 1.9514 H 1 UNK 0.0274 50 H24 -5.2192 -0.7931 2.1317 H 1 UNK 0.0274 51 H25 -4.7501 0.1172 0.7159 H 1 UNK 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 FDBD02158 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3621 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.1700 -1.1984 -2.0832 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4064 8 C2 0.4301 -3.1283 -2.1902 C.ar 1 UNK 0.2410 9 C3 -0.5288 -3.1802 -3.2148 C.ar 1 UNK 0.0901 10 N -0.3101 -3.8838 -4.2997 N.ar 1 UNK -0.2482 11 C4 0.8374 -4.5602 -4.4345 C.ar 1 UNK 0.0894 12 C5 1.0977 -5.3216 -5.5867 C.ar 1 UNK -0.0342 13 C6 2.2731 -5.9989 -5.6969 C.ar 1 UNK -0.0596 14 C7 3.2266 -5.9496 -4.6818 C.ar 1 UNK -0.0596 15 C8 3.0088 -5.2226 -3.5519 C.ar 1 UNK -0.0341 16 C9 1.8068 -4.5101 -3.4026 C.ar 1 UNK 0.0930 17 N1 1.5682 -3.7824 -2.3044 N.ar 1 UNK -0.2098 18 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 21 H3 4.1815 -1.0732 -1.7575 H 1 UNK 0.0529 22 H4 2.9950 -0.5896 -2.9456 H 1 UNK 0.0529 23 H5 2.9996 -2.2253 -2.3310 H 1 UNK 0.0529 24 H6 -1.4141 -2.6597 -3.1131 H 1 UNK 0.0884 25 H7 0.4004 -5.3670 -6.3462 H 1 UNK 0.0639 26 H8 2.4609 -6.5570 -6.5444 H 1 UNK 0.0618 27 H9 4.1104 -6.4717 -4.7883 H 1 UNK 0.0618 28 H10 3.7235 -5.1948 -2.8079 H 1 UNK 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 FDBD02127 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2849 0.7195 0.3352 C.3 1 UNK 0.0798 2 O -0.2528 -0.6999 0.1729 O.2 1 UNK -0.4829 3 C1 0.3703 -1.1810 -0.9372 C.2 1 UNK 0.2365 4 C2 0.9319 -0.3366 -1.8300 C.2 1 UNK 0.3685 5 O1 1.5474 -0.8037 -2.9249 O.2 1 UNK -0.2118 6 C3 1.6357 -2.1128 -3.1859 C.2 1 UNK 0.3481 7 C4 1.1028 -3.0260 -2.3489 C.2 1 UNK 0.0595 8 C5 0.4465 -2.5813 -1.1741 C.1 1 UNK -0.2055 9 O2 -0.0484 -3.3783 -0.3915 O.co2 1 UNK -0.7945 10 C6 2.3413 -2.5742 -4.4350 C.3 1 UNK 0.1208 11 S 1.1482 -2.6874 -5.7967 S.3 1 UNK -0.0275 12 P 0.8559 -0.6603 -6.3443 P.3 1 UNK 0.3913 13 O3 0.0093 -0.5939 -7.5565 O.2 1 UNK -0.2458 14 O4 0.1297 0.1219 -5.1390 O.3 1 UNK -0.3035 15 C7 -1.1962 -0.1821 -4.7010 C.3 1 UNK 0.0465 16 O5 2.2811 0.0247 -6.6469 O.3 1 UNK -0.3035 17 C8 3.1223 -0.3749 -7.7308 C.3 1 UNK 0.0465 18 H -0.7998 0.9634 1.2409 H 1 UNK 0.0660 19 H1 -0.7946 1.1620 -0.4951 H 1 UNK 0.0660 20 H2 0.7156 1.0959 0.3813 H 1 UNK 0.0660 21 H3 0.8863 0.6814 -1.6666 H 1 UNK 0.1807 22 H4 1.1718 -4.0337 -2.5606 H 1 UNK 0.0778 23 H5 2.7786 -3.5355 -4.2632 H 1 UNK 0.0519 24 H6 3.1087 -1.8737 -4.6905 H 1 UNK 0.0519 25 H7 -1.4619 0.4658 -3.8920 H 1 UNK 0.0529 26 H8 -1.2387 -1.1994 -4.3720 H 1 UNK 0.0529 27 H9 -1.8807 -0.0403 -5.5111 H 1 UNK 0.0529 28 H10 4.0114 0.2204 -7.7305 H 1 UNK 0.0529 29 H11 2.6017 -0.2379 -8.6555 H 1 UNK 0.0529 30 H12 3.3836 -1.4064 -7.6180 H 1 UNK 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 FDBD02140 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.1263 -1.1521 -3.1542 C.3 1 UNK 0.0441 2 O 2.3262 -1.1331 -1.9704 O.3 1 UNK -0.3267 3 P 0.7204 -1.0194 -1.9990 P.3 1 UNK 0.2301 4 S -0.0080 -2.6471 -2.5401 S.2 1 UNK 0.0032 5 O1 0.1820 -0.6535 -0.5266 O.3 1 UNK -0.3267 6 C1 -1.1886 -0.7850 -0.1441 C.3 1 UNK 0.0441 7 S1 0.1438 0.5002 -3.3602 S.3 1 UNK -0.0542 8 C2 0.7893 2.0082 -2.5857 C.3 1 UNK 0.0773 9 N 2.2389 2.0780 -2.7860 N.am 1 UNK -0.2237 10 C3 3.1525 1.7171 -1.8670 C.2 1 UNK 0.2546 11 O2 2.9102 1.2889 -0.7567 O.2 1 UNK -0.2695 12 C4 4.5008 1.9288 -2.4348 C.ar 1 UNK 0.0494 13 C5 5.7900 1.7390 -1.9636 C.ar 1 UNK -0.0489 14 C6 6.8705 2.0467 -2.7754 C.ar 1 UNK -0.0610 15 C7 6.6705 2.5413 -4.0506 C.ar 1 UNK -0.0610 16 C8 5.3866 2.7363 -4.5353 C.ar 1 UNK -0.0489 17 C9 4.2968 2.4331 -3.7351 C.ar 1 UNK 0.0494 18 C10 2.8315 2.5060 -3.9153 C.2 1 UNK 0.2546 19 O3 2.2585 2.8895 -4.9151 O.2 1 UNK -0.2695 20 H 4.1589 -1.2331 -2.8855 H 1 UNK 0.0528 21 H1 2.9708 -0.2476 -3.7044 H 1 UNK 0.0528 22 H2 2.8484 -1.9898 -3.7591 H 1 UNK 0.0528 23 H3 -1.3046 -0.4841 0.8762 H 1 UNK 0.0528 24 H4 -1.4927 -1.8052 -0.2519 H 1 UNK 0.0528 25 H5 -1.7948 -0.1641 -0.7702 H 1 UNK 0.0528 26 H6 0.5745 1.9909 -1.5376 H 1 UNK 0.0589 27 H7 0.3261 2.8640 -3.0306 H 1 UNK 0.0589 28 H8 5.9450 1.3701 -1.0123 H 1 UNK 0.0625 29 H9 7.8310 1.9056 -2.4253 H 1 UNK 0.0618 30 H10 7.4827 2.7669 -4.6459 H 1 UNK 0.0618 31 H11 5.2430 3.1057 -5.4881 H 1 UNK 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 FDBD02035 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0477 -1.1572 0.8103 C.ar 1 UNK -0.0568 2 C1 2.3789 -0.7933 0.8879 C.ar 1 UNK -0.0475 3 C2 2.8214 0.3506 0.2483 C.ar 1 UNK 0.0179 4 C3 1.9314 1.1298 -0.4687 C.ar 1 UNK -0.0475 5 C4 0.6004 0.7652 -0.5457 C.ar 1 UNK -0.0568 6 C5 0.1586 -0.3781 0.0936 C.ar 1 UNK -0.0359 7 C6 -1.2928 -0.7750 0.0097 C.3 1 UNK 0.0559 8 C7 -1.9589 -0.5272 1.3386 C.ar 1 UNK -0.0359 9 C8 -1.6797 0.6266 2.0470 C.ar 1 UNK -0.0568 10 C9 -2.2908 0.8545 3.2656 C.ar 1 UNK -0.0475 11 C10 -3.1819 -0.0721 3.7763 C.ar 1 UNK 0.0179 12 C11 -3.4609 -1.2265 3.0671 C.ar 1 UNK -0.0475 13 C12 -2.8533 -1.4511 1.8461 C.ar 1 UNK -0.0568 14 Br -4.0178 0.2388 5.4438 Br 1 UNK -0.0503 15 C13 -1.9870 0.0556 -1.0715 C.3 1 UNK 0.2012 16 Cl -1.0696 -0.0832 -2.6175 Cl 1 UNK -0.0824 17 Cl1 -3.6664 -0.5545 -1.3124 Cl 1 UNK -0.0824 18 Cl2 -2.0429 1.7833 -0.5588 Cl 1 UNK -0.0824 19 Br1 4.6423 0.8493 0.3546 Br 1 UNK -0.0503 20 H 0.7175 -2.0106 1.2874 H 1 UNK 0.0621 21 H1 3.0426 -1.3749 1.4229 H 1 UNK 0.0629 22 H2 2.2611 1.9833 -0.9461 H 1 UNK 0.0629 23 H3 -0.0637 1.3466 -1.0805 H 1 UNK 0.0621 24 H4 -1.3649 -1.8136 -0.2373 H 1 UNK 0.0439 25 H5 -1.0149 1.3179 1.6659 H 1 UNK 0.0621 26 H6 -2.0823 1.7158 3.7944 H 1 UNK 0.0629 27 H7 -4.1226 -1.9199 3.4496 H 1 UNK 0.0629 28 H8 -3.0673 -2.3086 1.3133 H 1 UNK 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 FDBD02210 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK 0.0126 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.2172 3 O 0.0203 -0.6160 1.0489 O.2 1 UNK -0.2757 4 N 0.0001 -0.6716 -1.1688 N.am 1 UNK -0.2369 5 P 0.0223 -2.3114 -1.1778 P.3 1 UNK 0.3468 6 O1 -1.1726 -2.8249 -0.4715 O.2 1 UNK -0.2565 7 O2 0.0151 -2.8399 -2.6986 O.3 1 UNK -0.3100 8 C2 0.0307 -4.2273 -3.0405 C.3 1 UNK 0.0458 9 S 1.7722 -2.9998 -0.1988 S.3 1 UNK -0.0536 10 C3 3.1068 -2.2790 -1.1937 C.3 1 UNK -0.0078 11 H 1.0042 1.8801 0.0026 H 1 UNK 0.0323 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0323 13 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0323 14 H3 -0.0145 -0.1822 -2.0061 H 1 UNK 0.1589 15 H4 -0.8487 -4.7150 -2.6201 H 1 UNK 0.0529 16 H5 0.0219 -4.3343 -4.1252 H 1 UNK 0.0529 17 H6 0.9310 -4.6908 -2.6370 H 1 UNK 0.0529 18 H7 3.0310 -2.6401 -2.2194 H 1 UNK 0.0346 19 H8 3.0211 -1.1924 -1.1838 H 1 UNK 0.0346 20 H9 4.0701 -2.5714 -0.7758 H 1 UNK 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 FDBD01884 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0548 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0045 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0548 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0301 5 C4 -2.1494 -0.0402 1.2717 C.3 1 UNK 0.0356 6 C5 -3.5304 -0.5497 1.2821 C.1 1 UNK 0.0625 7 N -4.5962 -0.9429 1.2902 N.1 1 UNK -0.1966 8 C6 0.7074 -0.4901 -1.2379 C.2 1 UNK 0.0504 9 N1 1.1744 0.3525 -2.0801 N.2 1 UNK -0.0850 10 O 1.7445 -0.0403 -3.0822 O.3 1 UNK -0.2994 11 C7 2.2118 0.8980 -3.9271 C.2 1 UNK 0.4257 12 O1 2.0560 2.0761 -3.6730 O.2 1 UNK -0.2241 13 N2 2.8524 0.5307 -5.0545 N.am 1 UNK -0.2824 14 C8 3.3610 1.5518 -5.9738 C.3 1 UNK 0.0033 15 H 1.0039 1.9031 0.0027 H 1 UNK 0.0238 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK 0.0238 17 H2 -0.5289 1.8773 0.9072 H 1 UNK 0.0238 18 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0238 19 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0238 20 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0238 21 H6 -1.9605 -0.1726 -0.8702 H 1 UNK 0.0284 22 H7 -1.4185 -1.6235 0.0069 H 1 UNK 0.0284 23 H8 -1.6223 -0.4013 2.1547 H 1 UNK 0.0418 24 H9 -2.1642 1.0497 1.2777 H 1 UNK 0.0418 25 H10 0.8189 -1.5495 -1.4155 H 1 UNK 0.0821 26 H11 2.9768 -0.4097 -5.2573 H 1 UNK 0.1517 27 H12 2.5332 2.1653 -6.3293 H 1 UNK 0.0427 28 H13 4.0830 2.1815 -5.4539 H 1 UNK 0.0427 29 H14 3.8452 1.0681 -6.8221 H 1 UNK 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 FDBD02326 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2956 1.0309 0.3974 C.3 1 UNK -0.0379 2 C1 0.2349 -0.4727 0.3173 C.ar 1 UNK -0.0288 3 C2 0.0414 -1.0926 -0.9019 C.ar 1 UNK -0.0510 4 C3 -0.0145 -2.4719 -0.9769 C.ar 1 UNK -0.0075 5 C4 -0.2257 -3.1447 -2.3088 C.3 1 UNK 0.0974 6 C5 -1.5053 -2.7008 -2.8853 C.1 1 UNK 0.0753 7 N -2.4928 -2.3583 -3.3302 N.1 1 UNK -0.1956 8 C6 0.8997 -2.7772 -3.2412 C.ar 1 UNK -0.0261 9 C7 0.9514 -1.5125 -3.7971 C.ar 1 UNK -0.0556 10 C8 1.9833 -1.1748 -4.6523 C.ar 1 UNK -0.0431 11 C9 2.9647 -2.1029 -4.9521 C.ar 1 UNK 0.0410 12 C10 2.9124 -3.3684 -4.3955 C.ar 1 UNK -0.0431 13 C11 1.8831 -3.7030 -3.5360 C.ar 1 UNK -0.0556 14 Cl 4.2608 -1.6797 -6.0267 Cl 1 UNK -0.0835 15 C12 0.1235 -3.2362 0.1689 C.ar 1 UNK 0.0475 16 C13 0.3172 -2.6217 1.3915 C.ar 1 UNK -0.0215 17 C14 0.3790 -1.2363 1.4683 C.ar 1 UNK 0.0380 18 N1 0.5754 -0.6111 2.7038 N.am 1 UNK -0.2811 19 C15 0.0524 -1.1505 3.8227 C.2 1 UNK 0.2519 20 O -0.5143 -2.2252 3.7720 O.2 1 UNK -0.2697 21 C16 0.1675 -0.4372 5.1087 C.ar 1 UNK 0.0803 22 C17 0.8129 0.8005 5.1703 C.ar 1 UNK -0.0329 23 C18 0.9172 1.4621 6.3750 C.ar 1 UNK 0.0153 24 C19 0.3845 0.9050 7.5269 C.ar 1 UNK -0.0319 25 C20 -0.2554 -0.3178 7.4799 C.ar 1 UNK 0.0565 26 C21 -0.3749 -0.9945 6.2744 C.ar 1 UNK 0.1421 27 O1 -1.0037 -2.1957 6.2267 O.3 1 UNK -0.5050 28 I -1.0546 -1.1483 9.2294 I 1 UNK -0.0400 29 I1 1.8858 3.3175 6.4655 I 1 UNK -0.0438 30 Cl1 0.0526 -4.9680 0.0701 Cl 1 UNK -0.0831 31 H 0.4497 1.3280 1.4137 H 1 UNK 0.0278 32 H1 -0.6244 1.4445 0.0405 H 1 UNK 0.0278 33 H2 1.1046 1.3878 -0.2051 H 1 UNK 0.0278 34 H3 -0.0616 -0.5254 -1.7579 H 1 UNK 0.0624 35 H4 -0.2446 -4.2059 -2.1734 H 1 UNK 0.0553 36 H5 0.2193 -0.8204 -3.5735 H 1 UNK 0.0621 37 H6 2.0218 -0.2306 -5.0671 H 1 UNK 0.0632 38 H7 3.6418 -4.0624 -4.6221 H 1 UNK 0.0632 39 H8 1.8486 -4.6442 -3.1142 H 1 UNK 0.0621 40 H9 0.4158 -3.1915 2.2463 H 1 UNK 0.0651 41 H10 1.0957 0.2230 2.7562 H 1 UNK 0.1551 42 H11 1.2110 1.2188 4.3150 H 1 UNK 0.0637 43 H12 0.4665 1.4069 8.4249 H 1 UNK 0.0639 44 H13 -1.0832 -2.6508 5.4115 H 1 UNK 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 FDBD02014 105 110 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2184 0.7694 -0.5539 C.3 1 UNK -0.0629 2 C1 1.5979 -0.7009 -0.7412 C.3 1 UNK -0.0291 3 C2 2.3300 -0.8728 -2.0736 C.3 1 UNK 0.0643 4 C3 2.5969 -2.3592 -2.3198 C.3 1 UNK -0.0173 5 C4 1.2651 -3.0997 -2.4570 C.3 1 UNK -0.0601 6 C5 3.4079 -2.5306 -3.6040 C.3 1 UNK -0.0432 7 C6 4.6933 -1.7052 -3.5116 C.3 1 UNK 0.0019 8 C7 4.3388 -0.2400 -3.2300 C.3 1 UNK 0.1740 9 C8 5.6336 0.5549 -3.0702 C.3 1 UNK 0.0387 10 C9 5.3260 2.0449 -2.9235 C.3 1 UNK 0.1103 11 C10 4.4834 2.5169 -4.1075 C.3 1 UNK 0.0113 12 C11 3.2248 1.6562 -4.2198 C.3 1 UNK 0.0687 13 C12 2.4544 2.0711 -5.4761 C.3 1 UNK -0.0078 14 C13 1.6259 3.3004 -5.2133 C.2 1 UNK -0.0791 15 C14 1.7944 4.3710 -5.9521 C.2 1 UNK -0.0359 16 C15 2.8395 4.3557 -7.0405 C.3 1 UNK -0.0403 17 C16 0.9480 5.5987 -5.7420 C.3 1 UNK 0.1302 18 C17 1.8532 6.8042 -5.4598 C.3 1 UNK 0.0156 19 C18 1.0273 7.9359 -4.8449 C.3 1 UNK -0.0552 20 C19 2.9262 6.3772 -4.4954 C.2 1 UNK -0.0774 21 C20 4.1008 6.9938 -4.4313 C.2 1 UNK -0.0652 22 C21 5.0866 6.4785 -3.4704 C.2 1 UNK -0.0578 23 C22 6.3225 6.9462 -3.3967 C.2 1 UNK -0.0094 24 C23 6.9866 8.0492 -4.1748 C.3 1 UNK 0.0724 25 O 8.3100 8.2410 -3.6795 O.3 1 UNK -0.3661 26 C24 8.5938 7.3262 -2.6196 C.3 1 UNK 0.1222 27 C25 9.8582 6.5340 -2.9384 C.3 1 UNK 0.1052 28 C26 9.9540 5.3015 -2.0727 C.2 1 UNK -0.0450 29 C27 8.8914 4.5108 -2.0277 C.2 1 UNK -0.0658 30 C28 7.7139 4.9768 -2.8562 C.3 1 UNK 0.1099 31 C29 6.5179 4.0923 -2.6393 C.2 1 UNK 0.3175 32 O1 5.4926 4.5657 -2.2095 O.2 1 UNK -0.2501 33 O2 6.5801 2.7844 -2.9180 O.3 1 UNK -0.4606 34 C30 7.3848 6.4135 -2.4510 C.3 1 UNK 0.1344 35 O3 6.9098 6.4549 -1.1085 O.3 1 UNK -0.3804 36 C31 11.2041 4.9834 -1.2935 C.3 1 UNK -0.0413 37 O4 9.8327 6.1414 -4.3122 O.3 1 UNK -0.3848 38 O5 0.1613 5.8539 -6.9354 O.3 1 UNK -0.4517 39 C32 -1.0541 5.2771 -7.0016 C.2 1 UNK 0.3621 40 O6 -1.4460 4.5803 -6.0876 O.2 1 UNK -0.2431 41 C33 -1.9122 5.4928 -8.1885 C.2 1 UNK 0.1933 42 N -1.4505 6.1459 -9.2153 N.2 1 UNK -0.0775 43 O7 -0.1275 6.6502 -9.1970 O.2 1 UNK -0.3964 44 C34 0.2461 7.3452 -10.3884 C.3 1 UNK 0.1072 45 C35 -3.2967 4.9650 -8.2076 C.ar 1 UNK 0.0106 46 C36 -4.0150 4.8408 -7.0187 C.ar 1 UNK -0.0522 47 C37 -5.3040 4.3491 -7.0429 C.ar 1 UNK -0.0611 48 C38 -5.8838 3.9793 -8.2434 C.ar 1 UNK -0.0617 49 C39 -5.1763 4.1002 -9.4260 C.ar 1 UNK -0.0611 50 C40 -3.8886 4.5959 -9.4152 C.ar 1 UNK -0.0522 51 O8 3.5917 0.2817 -4.3284 O.3 1 UNK -0.3448 52 O9 3.5692 -0.1630 -2.0302 O.3 1 UNK -0.3450 53 H 0.7064 0.8897 0.3779 H 1 UNK 0.0231 54 H1 0.5790 1.0775 -1.3546 H 1 UNK 0.0231 55 H2 2.1044 1.3693 -0.5540 H 1 UNK 0.0231 56 H3 0.7119 -1.3008 -0.7411 H 1 UNK 0.0288 57 H4 2.2373 -1.0090 0.0595 H 1 UNK 0.0288 58 H5 1.7263 -0.4845 -2.8671 H 1 UNK 0.0599 59 H6 3.1481 -2.7615 -1.4956 H 1 UNK 0.0323 60 H7 0.7157 -2.6958 -3.2816 H 1 UNK 0.0233 61 H8 0.6971 -2.9816 -1.5579 H 1 UNK 0.0233 62 H9 1.4511 -4.1395 -2.6274 H 1 UNK 0.0233 63 H10 2.8285 -2.1955 -4.4388 H 1 UNK 0.0270 64 H11 3.6565 -3.5633 -3.7329 H 1 UNK 0.0270 65 H12 5.2276 -1.7718 -4.4363 H 1 UNK 0.0317 66 H13 5.3048 -2.0836 -2.7192 H 1 UNK 0.0317 67 H14 6.2489 0.4046 -3.9326 H 1 UNK 0.0353 68 H15 6.1439 0.2166 -2.1927 H 1 UNK 0.0353 69 H16 4.7892 2.2108 -2.0129 H 1 UNK 0.0736 70 H17 5.0550 2.4303 -5.0078 H 1 UNK 0.0326 71 H18 4.2020 3.5383 -3.9574 H 1 UNK 0.0326 72 H19 2.6156 1.7928 -3.3508 H 1 UNK 0.0601 73 H20 1.8097 1.2703 -5.7727 H 1 UNK 0.0332 74 H21 3.1571 2.2905 -6.2526 H 1 UNK 0.0332 75 H22 0.9272 3.3007 -4.4538 H 1 UNK 0.0574 76 H23 3.3390 3.4095 -7.0420 H 1 UNK 0.0276 77 H24 3.5513 5.1345 -6.8625 H 1 UNK 0.0276 78 H25 2.3692 4.5123 -7.9888 H 1 UNK 0.0276 79 H26 0.2943 5.4418 -4.9095 H 1 UNK 0.0788 80 H27 2.2947 7.1539 -6.3696 H 1 UNK 0.0380 81 H28 0.5806 7.5970 -3.9336 H 1 UNK 0.0237 82 H29 0.2601 8.2305 -5.5301 H 1 UNK 0.0237 83 H30 1.6636 8.7716 -4.6410 H 1 UNK 0.0237 84 H31 2.7440 5.5810 -3.8646 H 1 UNK 0.0576 85 H32 4.3134 7.8044 -5.0336 H 1 UNK 0.0615 86 H33 4.8038 5.7221 -2.8278 H 1 UNK 0.0619 87 H34 6.4273 8.9543 -4.0612 H 1 UNK 0.0608 88 H35 7.0252 7.7854 -5.2110 H 1 UNK 0.0608 89 H36 8.7719 7.8476 -1.7024 H 1 UNK 0.0658 90 H37 10.7078 7.1548 -2.7444 H 1 UNK 0.0667 91 H38 8.8687 3.6429 -1.4698 H 1 UNK 0.0581 92 H39 7.9666 4.9295 -3.8949 H 1 UNK 0.0489 93 H40 6.7054 7.3716 -0.8660 H 1 UNK 0.2108 94 H41 11.9364 5.7438 -1.4681 H 1 UNK 0.0275 95 H42 11.5903 4.0369 -1.6097 H 1 UNK 0.0275 96 H43 10.9732 4.9436 -0.2495 H 1 UNK 0.0275 97 H44 9.0584 5.5798 -4.4737 H 1 UNK 0.2103 98 H45 1.2537 7.6935 -10.2970 H 1 UNK 0.0687 99 H46 -0.4078 8.1794 -10.5346 H 1 UNK 0.0687 100 H47 0.1722 6.6830 -11.2257 H 1 UNK 0.0687 101 H48 -3.5833 5.1161 -6.1226 H 1 UNK 0.0624 102 H49 -5.8366 4.2570 -6.1638 H 1 UNK 0.0618 103 H50 -6.8480 3.6118 -8.2567 H 1 UNK 0.0618 104 H51 -5.6124 3.8191 -10.3181 H 1 UNK 0.0618 105 H52 -3.3646 4.6933 -10.2989 H 1 UNK 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 FDBD02248 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0664 0.9991 -1.9023 C.3 1 UNK -0.0307 2 C1 -2.2390 -0.5211 -1.9057 C.3 1 UNK 0.0868 3 O -1.0283 -1.1370 -2.3495 O.3 1 UNK -0.4922 4 C2 -1.0132 -2.4945 -2.4110 C.ar 1 UNK 0.1205 5 C3 -2.1423 -3.2187 -2.0570 C.ar 1 UNK -0.0197 6 C4 -2.1246 -4.5986 -2.1209 C.ar 1 UNK -0.0540 7 C5 -0.9826 -5.2579 -2.5366 C.ar 1 UNK -0.0275 8 C6 0.1442 -4.5385 -2.8895 C.ar 1 UNK -0.0540 9 C7 0.1295 -3.1583 -2.8332 C.ar 1 UNK -0.0197 10 C8 -0.9659 -6.7633 -2.6048 C.3 1 UNK 0.1278 11 C9 -2.1428 -7.4522 -3.2986 C.3 1 UNK 0.0040 12 C10 -0.7736 -7.4061 -3.9799 C.3 1 UNK 0.1395 13 Cl -0.5845 -6.3045 -5.3947 Cl 1 UNK -0.0993 14 Cl1 0.1699 -8.9405 -4.0570 Cl 1 UNK -0.0993 15 C11 -0.3516 -7.4609 -1.4187 C.2 1 UNK 0.3223 16 O1 0.2663 -8.4874 -1.5748 O.2 1 UNK -0.2497 17 O2 -0.4908 -6.9418 -0.1886 O.3 1 UNK -0.4407 18 C12 0.1273 -7.6673 0.9068 C.3 1 UNK 0.2129 19 C13 1.5037 -7.1830 1.1013 C.1 1 UNK 0.1123 20 N 2.5659 -6.8093 1.2514 N.1 1 UNK -0.1923 21 C14 -0.6666 -7.4444 2.1682 C.ar 1 UNK 0.0103 22 C15 -1.2751 -6.2234 2.3948 C.ar 1 UNK -0.0538 23 C16 -2.0045 -6.0157 3.5507 C.ar 1 UNK -0.0579 24 C17 -2.1270 -7.0280 4.4829 C.ar 1 UNK -0.0193 25 C18 -1.5176 -8.2539 4.2580 C.ar 1 UNK 0.1288 26 C19 -0.7907 -8.4616 3.0942 C.ar 1 UNK -0.0116 27 O3 -1.6365 -9.2512 5.1733 O.3 1 UNK -0.4560 28 C20 -0.9799 -10.4169 4.9356 C.ar 1 UNK 0.1284 29 C21 0.3836 -10.5081 5.1764 C.ar 1 UNK -0.0193 30 C22 1.0487 -11.6943 4.9338 C.ar 1 UNK -0.0583 31 C23 0.3571 -12.7899 4.4511 C.ar 1 UNK -0.0615 32 C24 -1.0015 -12.7016 4.2099 C.ar 1 UNK -0.0583 33 C25 -1.6727 -11.5198 4.4570 C.ar 1 UNK -0.0193 34 H -2.9729 1.4602 -1.5700 H 1 UNK 0.0262 35 H1 -1.8378 1.3343 -2.8924 H 1 UNK 0.0262 36 H2 -1.2677 1.2659 -1.2421 H 1 UNK 0.0262 37 H3 -3.0377 -0.7879 -2.5659 H 1 UNK 0.0694 38 H4 -2.4676 -0.8563 -0.9156 H 1 UNK 0.0694 39 H5 -2.9947 -2.7270 -1.7462 H 1 UNK 0.0654 40 H6 -2.9644 -5.1377 -1.8581 H 1 UNK 0.0622 41 H7 0.9969 -5.0330 -3.1952 H 1 UNK 0.0622 42 H8 0.9679 -2.6214 -3.1050 H 1 UNK 0.0654 43 H9 -2.9524 -6.8687 -3.6846 H 1 UNK 0.0309 44 H10 -2.8294 -8.2283 -3.0318 H 1 UNK 0.0309 45 H11 0.1460 -8.7122 0.6770 H 1 UNK 0.0948 46 H12 -1.1845 -5.4659 1.6998 H 1 UNK 0.0622 47 H13 -2.4579 -5.1037 3.7174 H 1 UNK 0.0619 48 H14 -2.6713 -6.8724 5.3458 H 1 UNK 0.0654 49 H15 -0.3433 -9.3753 2.9208 H 1 UNK 0.0658 50 H16 0.9003 -9.6905 5.5364 H 1 UNK 0.0654 51 H17 2.0627 -11.7628 5.1130 H 1 UNK 0.0619 52 H18 0.8558 -13.6752 4.2705 H 1 UNK 0.0618 53 H19 -1.5145 -13.5193 3.8450 H 1 UNK 0.0619 54 H20 -2.6885 -11.4572 4.2858 H 1 UNK 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 FDBD01874 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0548 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0045 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0548 4 C3 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0301 5 C4 -2.1494 -0.0402 1.2717 C.3 1 UNK 0.0356 6 C5 -3.5304 -0.5497 1.2821 C.1 1 UNK 0.0625 7 N -4.5962 -0.9429 1.2902 N.1 1 UNK -0.1966 8 C6 0.7074 -0.4901 -1.2379 C.2 1 UNK 0.0504 9 N1 1.1744 0.3525 -2.0801 N.2 1 UNK -0.0850 10 O 1.7445 -0.0403 -3.0822 O.3 1 UNK -0.2994 11 C7 2.2118 0.8980 -3.9271 C.2 1 UNK 0.4257 12 O1 2.0560 2.0761 -3.6730 O.2 1 UNK -0.2241 13 N2 2.8524 0.5307 -5.0545 N.am 1 UNK -0.2824 14 C8 3.3610 1.5518 -5.9738 C.3 1 UNK 0.0033 15 H 1.0039 1.9031 0.0027 H 1 UNK 0.0238 16 H1 -0.5459 1.8868 -0.8726 H 1 UNK 0.0238 17 H2 -0.5289 1.8773 0.9072 H 1 UNK 0.0238 18 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0238 19 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0238 20 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0238 21 H6 -1.9605 -0.1726 -0.8702 H 1 UNK 0.0284 22 H7 -1.4185 -1.6235 0.0069 H 1 UNK 0.0284 23 H8 -1.6223 -0.4013 2.1547 H 1 UNK 0.0418 24 H9 -2.1642 1.0497 1.2777 H 1 UNK 0.0418 25 H10 0.8189 -1.5495 -1.4155 H 1 UNK 0.0821 26 H11 2.9768 -0.4097 -5.2573 H 1 UNK 0.1517 27 H12 2.5332 2.1653 -6.3293 H 1 UNK 0.0427 28 H13 4.0830 2.1815 -5.4539 H 1 UNK 0.0427 29 H14 3.8452 1.0681 -6.8221 H 1 UNK 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 FDBD02090 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5356 1.5841 -1.3439 C.3 1 UNK -0.0410 2 C1 -0.4959 0.1577 -1.8959 C.3 1 UNK 0.0549 3 O 0.4830 -0.6016 -1.1837 O.3 1 UNK -0.3005 4 P 0.7138 -2.1772 -1.4214 P.3 1 UNK 0.3912 5 O1 -0.5467 -2.9060 -1.1561 O.2 1 UNK -0.2458 6 O2 1.1689 -2.4291 -2.9450 O.3 1 UNK -0.3005 7 C2 1.3511 -3.7345 -3.4971 C.3 1 UNK 0.0549 8 C3 1.7829 -3.6138 -4.9600 C.3 1 UNK -0.0410 9 S 2.2241 -2.8761 -0.1080 S.3 1 UNK -0.0403 10 C4 1.6203 -2.3561 1.5217 C.3 1 UNK 0.0137 11 C5 0.4854 -3.2818 1.9643 C.3 1 UNK 0.0032 12 S1 -0.1184 -2.7618 3.5939 S.3 1 UNK -0.1602 13 C6 -1.4368 -3.9582 3.9414 C.3 1 UNK -0.0091 14 C7 -2.0582 -3.6506 5.3053 C.3 1 UNK -0.0562 15 H -1.2686 2.1526 -1.8772 H 1 UNK 0.0252 16 H1 0.4252 2.0396 -1.4633 H 1 UNK 0.0252 17 H2 -0.7912 1.5576 -0.3052 H 1 UNK 0.0252 18 H3 -0.2403 0.1842 -2.9346 H 1 UNK 0.0562 19 H4 -1.4567 -0.2978 -1.7765 H 1 UNK 0.0562 20 H5 0.4308 -4.2773 -3.4405 H 1 UNK 0.0562 21 H6 2.1059 -4.2535 -2.9441 H 1 UNK 0.0562 22 H7 1.0281 -3.0948 -5.5130 H 1 UNK 0.0252 23 H8 1.9193 -4.5912 -5.3734 H 1 UNK 0.0252 24 H9 2.7032 -3.0710 -5.0166 H 1 UNK 0.0252 25 H10 1.2586 -1.3508 1.4639 H 1 UNK 0.0390 26 H11 2.4196 -2.4073 2.2312 H 1 UNK 0.0390 27 H12 0.8471 -4.2871 2.0221 H 1 UNK 0.0384 28 H13 -0.3139 -3.2306 1.2548 H 1 UNK 0.0384 29 H14 -1.0279 -4.9469 3.9506 H 1 UNK 0.0374 30 H15 -2.1889 -3.8903 3.1833 H 1 UNK 0.0374 31 H16 -1.3061 -3.7185 6.0634 H 1 UNK 0.0238 32 H17 -2.8359 -4.3563 5.5102 H 1 UNK 0.0238 33 H18 -2.4671 -2.6619 5.2961 H 1 UNK 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 FDBD02145 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4064 10 C4 3.2584 -1.9837 -2.2453 C.ar 1 UNK 0.2421 11 C5 3.8028 -0.7054 -2.2804 C.ar 1 UNK 0.1042 12 C6 5.1039 -0.5145 -1.8458 C.ar 1 UNK -0.0169 13 C7 5.8177 -1.6147 -1.3893 C.ar 1 UNK 0.0793 14 C8 5.2121 -2.8581 -1.3826 C.ar 1 UNK 0.1513 15 Cl 6.0965 -4.2394 -0.8137 Cl 1 UNK -0.0603 16 N 3.9675 -3.0066 -1.7986 N.ar 1 UNK -0.1983 17 Cl1 7.4522 -1.4315 -0.8337 Cl 1 UNK -0.0804 18 Cl2 2.8644 0.6343 -2.8618 Cl 1 UNK -0.0780 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 29 H10 5.5331 0.4239 -1.8609 H 1 UNK 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 FDBD02024 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2393 1.4310 -0.0189 C.3 1 UNK 0.0515 2 N 0.3422 -0.0303 -0.0026 N.pl3 1 UNK -0.2019 3 C1 0.4618 -0.7658 -1.2641 C.3 1 UNK 0.1653 4 O 1.1659 -1.9894 -1.0287 O.3 1 UNK -0.3177 5 C2 0.5574 -2.8054 -0.0225 C.3 1 UNK 0.1659 6 N1 0.4360 -2.0308 1.2152 N.pl3 1 UNK -0.1946 7 C3 0.4339 -2.7198 2.5081 C.3 1 UNK 0.0957 8 C4 1.8476 -2.8383 3.0164 C.ar 1 UNK 0.0423 9 C5 2.4804 -1.9534 3.7914 C.ar 1 UNK 0.0425 10 N2 3.7179 -2.2855 4.1031 N.ar 1 UNK -0.2357 11 C6 4.1629 -3.4028 3.6326 C.ar 1 UNK 0.1674 12 Cl 5.7547 -4.0359 3.9139 Cl 1 UNK -0.0543 13 S 2.9544 -4.1720 2.6993 S.2 1 UNK -0.0578 14 C7 0.3318 -0.6889 1.1720 C.cat 1 UNK 0.4052 15 N3 0.2055 0.0041 2.3199 N.2 1 UNK 0.0938 16 N4 0.2731 1.2922 2.3065 N.pl3 1 UNK 0.2215 17 O1 -0.7471 1.9550 2.2493 O.2 1 UNK -0.0910 18 O2 1.3572 1.8457 2.3510 O.2 1 UNK -0.0910 19 H 0.1599 1.7942 0.9844 H 1 UNK 0.0598 20 H1 -0.6288 1.7213 -0.5730 H 1 UNK 0.0598 21 H2 1.1116 1.8449 -0.4801 H 1 UNK 0.0598 22 H3 1.0002 -0.1737 -1.9743 H 1 UNK 0.0953 23 H4 -0.5130 -0.9797 -1.6501 H 1 UNK 0.0953 24 H5 1.1641 -3.6690 0.1535 H 1 UNK 0.0954 25 H6 -0.4128 -3.1166 -0.3493 H 1 UNK 0.0954 26 H7 0.0139 -3.6969 2.3909 H 1 UNK 0.0692 27 H8 -0.1514 -2.1618 3.2087 H 1 UNK 0.0692 28 H9 2.0371 -1.0811 4.1194 H 1 UNK 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 FDBD02129 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2972 -3.1284 0.1099 C.3 1 UNK 0.0441 2 O 0.7828 -2.4674 -0.5525 O.3 1 UNK -0.3267 3 P 0.6690 -0.9716 -1.1371 P.3 1 UNK 0.2291 4 S -0.1622 0.1249 0.1196 S.2 1 UNK 0.0032 5 O1 2.1427 -0.4051 -1.4525 O.3 1 UNK -0.3267 6 C1 2.3750 0.7619 -2.2438 C.3 1 UNK 0.0441 7 S1 -0.4758 -0.9954 -2.9213 S.3 1 UNK -0.0646 8 C2 0.5661 -1.9462 -4.0620 C.3 1 UNK 0.0789 9 C3 0.4681 -3.4125 -3.7280 C.2 1 UNK 0.2260 10 O2 -0.3155 -3.7910 -2.8833 O.2 1 UNK -0.2747 11 N 1.2512 -4.3032 -4.3681 N.am 1 UNK -0.2964 12 C4 2.2137 -3.8672 -5.3922 C.3 1 UNK 0.0382 13 C5 2.0071 -4.7244 -6.6462 C.3 1 UNK 0.0635 14 O3 2.0485 -6.1066 -6.2835 O.3 1 UNK -0.3767 15 C6 1.0137 -6.5064 -5.3819 C.3 1 UNK 0.0635 16 C7 1.1734 -5.7398 -4.0591 C.3 1 UNK 0.0382 17 H 0.0134 -4.1079 0.4083 H 1 UNK 0.0528 18 H1 -1.1305 -3.2061 -0.5568 H 1 UNK 0.0528 19 H2 -0.5832 -2.5661 0.9742 H 1 UNK 0.0528 20 H3 3.4275 0.9414 -2.3142 H 1 UNK 0.0528 21 H4 1.8994 1.6039 -1.7858 H 1 UNK 0.0528 22 H5 1.9720 0.6142 -3.2240 H 1 UNK 0.0528 23 H6 1.5827 -1.6260 -3.9676 H 1 UNK 0.0476 24 H7 0.2336 -1.7861 -5.0664 H 1 UNK 0.0476 25 H8 3.2116 -3.9945 -5.0278 H 1 UNK 0.0487 26 H9 2.0612 -2.8338 -5.6239 H 1 UNK 0.0487 27 H10 2.7828 -4.5167 -7.3533 H 1 UNK 0.0575 28 H11 1.0582 -4.4964 -7.0849 H 1 UNK 0.0575 29 H12 1.0861 -7.5579 -5.1974 H 1 UNK 0.0575 30 H13 0.0582 -6.2884 -5.8112 H 1 UNK 0.0575 31 H14 0.3315 -5.9294 -3.4265 H 1 UNK 0.0487 32 H15 2.0602 -6.0578 -3.5518 H 1 UNK 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 FDBD02099 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4583 1.9267 -0.1848 C.3 1 UNK -0.0306 2 C1 -1.0267 0.4767 -0.4130 C.3 1 UNK 0.0896 3 O -2.1050 -0.4157 -0.0267 O.3 1 UNK -0.4649 4 C2 -1.8857 -1.7326 -0.1662 C.2 1 UNK 0.3087 5 O1 -0.8278 -2.1266 -0.5968 O.2 1 UNK -0.2508 6 C3 -2.9590 -2.7197 0.2143 C.3 1 UNK 0.0674 7 C4 -2.4570 -4.1424 -0.0403 C.3 1 UNK 0.1206 8 C5 -3.4804 -5.1322 0.4536 C.2 1 UNK 0.3212 9 O2 -4.6585 -4.8805 0.3601 O.2 1 UNK -0.2496 10 O3 -3.0832 -6.2933 0.9975 O.3 1 UNK -0.4641 11 C6 -4.1166 -7.1479 1.5544 C.3 1 UNK 0.0897 12 C7 -3.4681 -8.3557 2.2338 C.3 1 UNK -0.0306 13 S -2.1939 -4.3814 -1.8192 S.3 1 UNK -0.0586 14 P -1.1587 -6.2296 -1.9040 P.3 1 UNK 0.2294 15 S1 -0.6240 -6.5621 -3.6579 S.2 1 UNK 0.0032 16 O4 0.1374 -6.1630 -0.9513 O.3 1 UNK -0.3267 17 C8 1.0368 -5.0526 -0.9373 C.3 1 UNK 0.0441 18 O5 -2.1307 -7.4125 -1.4058 O.3 1 UNK -0.3267 19 C9 -3.1947 -7.9339 -2.2046 C.3 1 UNK 0.0441 20 H -0.6637 2.5843 -0.4695 H 1 UNK 0.0262 21 H1 -1.6879 2.0718 0.8501 H 1 UNK 0.0262 22 H2 -2.3251 2.1380 -0.7755 H 1 UNK 0.0262 23 H3 -0.1599 0.2654 0.1777 H 1 UNK 0.0694 24 H4 -0.7970 0.3316 -1.4479 H 1 UNK 0.0694 25 H5 -3.8341 -2.5396 -0.3744 H 1 UNK 0.0394 26 H6 -3.1970 -2.6057 1.2513 H 1 UNK 0.0394 27 H7 -1.5345 -4.2936 0.4802 H 1 UNK 0.0537 28 H8 -4.7625 -7.4839 0.7703 H 1 UNK 0.0694 29 H9 -4.6858 -6.5970 2.2737 H 1 UNK 0.0694 30 H10 -2.8990 -8.9066 1.5144 H 1 UNK 0.0262 31 H11 -4.2296 -8.9855 2.6442 H 1 UNK 0.0262 32 H12 -2.8223 -8.0197 3.0179 H 1 UNK 0.0262 33 H13 1.8173 -5.2347 -0.2284 H 1 UNK 0.0528 34 H14 0.5047 -4.1661 -0.6620 H 1 UNK 0.0528 35 H15 1.4618 -4.9256 -1.9110 H 1 UNK 0.0528 36 H16 -3.6987 -8.7087 -1.6656 H 1 UNK 0.0528 37 H17 -2.7956 -8.3332 -3.1136 H 1 UNK 0.0528 38 H18 -3.8865 -7.1501 -2.4328 H 1 UNK 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 FDBD02240 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6941 0.4721 0.4200 C.3 1 UNK -0.0388 2 C1 0.6526 -1.0197 0.2110 C.ar 1 UNK -0.0364 3 C2 0.5376 -1.5364 -1.0639 C.ar 1 UNK -0.0068 4 C3 0.4994 -2.9053 -1.2571 C.ar 1 UNK -0.0551 5 C4 0.5767 -3.7642 -0.1753 C.ar 1 UNK -0.0608 6 C5 0.6923 -3.2585 1.1035 C.ar 1 UNK -0.0538 7 C6 0.7361 -1.8801 1.3036 C.ar 1 UNK -0.0146 8 C7 0.8604 -1.3305 2.6764 C.ar 1 UNK -0.0176 9 C8 1.8256 -0.3660 2.9587 C.ar 1 UNK -0.0540 10 C9 1.9365 0.1421 4.2371 C.ar 1 UNK -0.0612 11 C10 1.0917 -0.3044 5.2372 C.ar 1 UNK -0.0617 12 C11 0.1320 -1.2619 4.9627 C.ar 1 UNK -0.0612 13 C12 0.0085 -1.7727 3.6864 C.ar 1 UNK -0.0540 14 C13 0.4529 -0.6072 -2.2472 C.3 1 UNK 0.1178 15 O 0.3384 -1.3862 -3.4672 O.3 1 UNK -0.4596 16 C14 0.2524 -0.7041 -4.6200 C.2 1 UNK 0.3116 17 O1 0.2722 0.5039 -4.6101 O.2 1 UNK -0.2505 18 C15 0.1312 -1.4450 -5.9267 C.3 1 UNK 0.0689 19 C16 -0.9692 -0.9996 -6.8919 C.3 1 UNK -0.0019 20 C17 -1.8485 0.1468 -6.4634 C.2 1 UNK -0.0567 21 C18 -2.6928 0.6793 -7.3142 C.2 1 UNK 0.1170 22 C19 -3.5721 1.8257 -6.8857 C.3 1 UNK 0.4275 23 F -3.3081 2.1415 -5.5486 F 1 UNK -0.1651 24 F1 -3.3091 2.9407 -7.6888 F 1 UNK -0.1651 25 F2 -4.9154 1.4594 -7.0220 F 1 UNK -0.1651 26 Cl -2.7974 0.0635 -8.9340 Cl 1 UNK -0.0794 27 C20 -1.1072 -2.3202 -6.1303 C.3 1 UNK -0.0144 28 C21 -0.9338 -3.6158 -6.9255 C.3 1 UNK -0.0585 29 C22 -2.1279 -2.3759 -4.9919 C.3 1 UNK -0.0585 30 H 0.7849 0.6835 1.4650 H 1 UNK 0.0278 31 H1 -0.2071 0.9101 0.0446 H 1 UNK 0.0278 32 H2 1.5339 0.8820 -0.1011 H 1 UNK 0.0278 33 H3 0.4129 -3.2875 -2.2118 H 1 UNK 0.0621 34 H4 0.5479 -4.7849 -0.3249 H 1 UNK 0.0618 35 H5 0.7462 -3.8999 1.9101 H 1 UNK 0.0624 36 H6 2.4564 -0.0322 2.2132 H 1 UNK 0.0624 37 H7 2.6510 0.8565 4.4472 H 1 UNK 0.0618 38 H8 1.1778 0.0783 6.1917 H 1 UNK 0.0618 39 H9 -0.4928 -1.5950 5.7135 H 1 UNK 0.0618 40 H10 -0.7135 -2.4808 3.4806 H 1 UNK 0.0624 41 H11 1.3355 -0.0039 -2.2908 H 1 UNK 0.0749 42 H12 -0.4055 0.0233 -2.1448 H 1 UNK 0.0749 43 H13 1.1874 -1.5987 -6.0019 H 1 UNK 0.0425 44 H14 -1.0024 -0.7129 -7.9222 H 1 UNK 0.0357 45 H15 -1.7863 0.5129 -5.5005 H 1 UNK 0.0589 46 H16 -0.2020 -3.4685 -7.6921 H 1 UNK 0.0235 47 H17 -1.8675 -3.8883 -7.3713 H 1 UNK 0.0235 48 H18 -0.6106 -4.3966 -6.2692 H 1 UNK 0.0235 49 H19 -2.1707 -1.4244 -4.5043 H 1 UNK 0.0235 50 H20 -1.8349 -3.1252 -4.2865 H 1 UNK 0.0235 51 H21 -3.0919 -2.6170 -5.3887 H 1 UNK 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 FDBD02315 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6668 1.9847 1.2445 C.3 1 UNK -0.0305 2 C1 -3.5180 0.5193 1.6583 C.3 1 UNK 0.0931 3 O -3.2283 -0.2876 0.4864 O.3 1 UNK -0.4338 4 C2 -3.0673 -1.6093 0.6794 C.2 1 UNK 0.5154 5 O1 -3.1659 -2.0763 1.7959 O.2 1 UNK -0.2025 6 O2 -2.7968 -2.4143 -0.3657 O.3 1 UNK -0.3960 7 C3 -2.7668 -3.7433 -0.1245 C.2 1 UNK 0.1524 8 C4 -1.6726 -4.5397 -0.0692 C.2 1 UNK 0.0840 9 C5 -0.2728 -4.0938 -0.2674 C.ar 1 UNK -0.0063 10 C6 0.4147 -3.4645 0.7697 C.ar 1 UNK -0.0506 11 C7 1.7176 -3.0521 0.5796 C.ar 1 UNK -0.0499 12 C8 2.4622 -2.3723 1.6997 C.3 1 UNK -0.0397 13 C9 2.3420 -3.2618 -0.6371 C.ar 1 UNK -0.0586 14 C10 1.6650 -3.8855 -1.6695 C.ar 1 UNK -0.0580 15 C11 0.3632 -4.3071 -1.4893 C.ar 1 UNK -0.0425 16 C12 -0.3729 -4.9869 -2.6150 C.3 1 UNK -0.0391 17 C13 -2.0963 -5.9164 0.2191 C.2 1 UNK 0.2200 18 N -3.3884 -5.9889 0.3401 N.2 1 UNK -0.2357 19 C14 -3.9457 -4.6476 0.1459 C.3 1 UNK 0.1238 20 C15 -4.6848 -4.1961 1.4039 C.3 1 UNK -0.0181 21 C16 -5.8637 -5.1357 1.6680 C.3 1 UNK -0.0240 22 C17 -6.8137 -5.1102 0.4689 C.3 1 UNK 0.0585 23 C18 -6.0690 -5.5757 -0.7839 C.3 1 UNK -0.0240 24 C19 -4.8904 -4.6374 -1.0542 C.3 1 UNK -0.0181 25 O3 -7.9179 -5.9826 0.7177 O.3 1 UNK -0.3798 26 C20 -9.1320 -5.5795 0.0809 C.3 1 UNK 0.0368 27 O4 -1.2542 -6.9682 0.3419 O.2 1 UNK -0.4921 28 H -3.8803 2.5793 2.1081 H 1 UNK 0.0262 29 H1 -4.4677 2.0771 0.5410 H 1 UNK 0.0262 30 H2 -2.7565 2.3226 0.7950 H 1 UNK 0.0262 31 H3 -4.4283 0.1814 2.1078 H 1 UNK 0.0696 32 H4 -2.7171 0.4269 2.3618 H 1 UNK 0.0696 33 H5 -0.0500 -3.3075 1.6777 H 1 UNK 0.0626 34 H6 1.8261 -2.2970 2.5568 H 1 UNK 0.0278 35 H7 2.7583 -1.3924 1.3881 H 1 UNK 0.0278 36 H8 3.3309 -2.9448 1.9495 H 1 UNK 0.0278 37 H9 3.3166 -2.9517 -0.7749 H 1 UNK 0.0620 38 H10 2.1342 -4.0359 -2.5763 H 1 UNK 0.0620 39 H11 -1.3613 -5.2404 -2.2930 H 1 UNK 0.0278 40 H12 0.1498 -5.8770 -2.8967 H 1 UNK 0.0278 41 H13 -0.4298 -4.3259 -3.4545 H 1 UNK 0.0278 42 H14 -5.0475 -3.1989 1.2659 H 1 UNK 0.0294 43 H15 -4.0157 -4.2201 2.2386 H 1 UNK 0.0294 44 H16 -6.3867 -4.8144 2.5444 H 1 UNK 0.0291 45 H17 -5.5007 -6.1315 1.8147 H 1 UNK 0.0291 46 H18 -7.1723 -4.1131 0.3201 H 1 UNK 0.0596 47 H19 -6.7354 -5.5617 -1.6209 H 1 UNK 0.0291 48 H20 -5.7058 -6.5710 -0.6341 H 1 UNK 0.0291 49 H21 -4.3640 -4.9677 -1.9252 H 1 UNK 0.0294 50 H22 -5.2546 -3.6439 -1.2129 H 1 UNK 0.0294 51 H23 -9.9067 -6.2797 0.3143 H 1 UNK 0.0524 52 H24 -8.9860 -5.5492 -0.9787 H 1 UNK 0.0524 53 H25 -9.4124 -4.6078 0.4302 H 1 UNK 0.0524 54 H26 -0.3309 -6.8433 0.2420 H 1 UNK 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 FDBD02270 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0180 1.4142 -0.2930 C.3 1 UNK -0.0605 2 C1 -0.9573 -0.1143 -0.3235 C.3 1 UNK -0.0179 3 C2 -0.3864 -0.6285 0.9996 C.3 1 UNK -0.0605 4 C3 -2.3659 -0.6767 -0.5241 C.3 1 UNK 0.1209 5 C4 -2.9210 -0.1849 -1.8360 C.2 1 UNK 0.3294 6 O -3.9351 0.4718 -1.8547 O.2 1 UNK -0.2487 7 O1 -2.2890 -0.4764 -2.9837 O.3 1 UNK -0.4401 8 C5 -2.8806 0.0302 -4.2091 C.3 1 UNK 0.2129 9 C6 -2.3304 1.3630 -4.5052 C.1 1 UNK 0.1123 10 N -1.9058 2.3916 -4.7336 N.1 1 UNK -0.1923 11 C7 -2.5635 -0.9079 -5.3452 C.ar 1 UNK 0.0103 12 C8 -1.3488 -1.5681 -5.3775 C.ar 1 UNK -0.0538 13 C9 -1.0550 -2.4296 -6.4180 C.ar 1 UNK -0.0579 14 C10 -1.9746 -2.6328 -7.4288 C.ar 1 UNK -0.0193 15 C11 -3.1939 -1.9717 -7.3989 C.ar 1 UNK 0.1288 16 C12 -3.4886 -1.1118 -6.3503 C.ar 1 UNK -0.0116 17 O2 -4.1001 -2.1697 -8.3919 O.3 1 UNK -0.4560 18 C13 -5.2280 -1.4120 -8.3867 C.ar 1 UNK 0.1284 19 C14 -5.1776 -0.0878 -8.7980 C.ar 1 UNK -0.0193 20 C15 -6.3257 0.6803 -8.7916 C.ar 1 UNK -0.0583 21 C16 -7.5244 0.1308 -8.3755 C.ar 1 UNK -0.0615 22 C17 -7.5773 -1.1884 -7.9648 C.ar 1 UNK -0.0583 23 C18 -6.4334 -1.9628 -7.9755 C.ar 1 UNK -0.0193 24 N1 -3.2308 -0.2295 0.5705 N.pl3 1 UNK -0.3301 25 C19 -4.3940 -0.9407 0.8772 C.ar 1 UNK 0.0463 26 C20 -4.7832 -2.0132 0.0854 C.ar 1 UNK -0.0389 27 C21 -5.9331 -2.7144 0.3914 C.ar 1 UNK -0.0483 28 C22 -6.6975 -2.3497 1.4847 C.ar 1 UNK 0.0563 29 C23 -6.3136 -1.2825 2.2757 C.ar 1 UNK -0.0300 30 C24 -5.1611 -0.5799 1.9787 C.ar 1 UNK 0.0623 31 Cl -4.6794 0.7599 2.9720 Cl 1 UNK -0.0816 32 C25 -7.9520 -3.1169 1.8145 C.3 1 UNK 0.4175 33 F -7.6399 -4.1717 2.6788 F 1 UNK -0.1659 34 F1 -8.8715 -2.2633 2.4334 F 1 UNK -0.1659 35 F2 -8.5091 -3.6278 0.6373 F 1 UNK -0.1659 36 H -0.0329 1.8075 -0.1527 H 1 UNK 0.0233 37 H1 -1.6464 1.7302 0.5133 H 1 UNK 0.0233 38 H2 -1.4172 1.7738 -1.2183 H 1 UNK 0.0233 39 H3 -0.3289 -0.4303 -1.1299 H 1 UNK 0.0319 40 H4 -1.0147 -0.3125 1.8060 H 1 UNK 0.0233 41 H5 0.5988 -0.2352 1.1398 H 1 UNK 0.0233 42 H6 -0.3440 -1.6974 0.9783 H 1 UNK 0.0233 43 H7 -2.3252 -1.7459 -0.5324 H 1 UNK 0.0616 44 H8 -3.9416 0.1007 -4.0903 H 1 UNK 0.0948 45 H9 -0.6604 -1.4174 -4.6235 H 1 UNK 0.0622 46 H10 -0.1480 -2.9214 -6.4397 H 1 UNK 0.0619 47 H11 -1.7547 -3.2758 -8.2054 H 1 UNK 0.0654 48 H12 -4.3982 -0.6251 -6.3215 H 1 UNK 0.0658 49 H13 -4.2832 0.3229 -9.1084 H 1 UNK 0.0654 50 H14 -6.2888 1.6652 -9.0977 H 1 UNK 0.0619 51 H15 -8.3810 0.7063 -8.3715 H 1 UNK 0.0618 52 H16 -8.4721 -1.5949 -7.6500 H 1 UNK 0.0619 53 H17 -6.4753 -2.9501 -7.6779 H 1 UNK 0.0654 54 H18 -2.9926 0.5721 1.0900 H 1 UNK 0.1469 55 H19 -4.2137 -2.2860 -0.7309 H 1 UNK 0.0637 56 H20 -6.2223 -3.5116 -0.1966 H 1 UNK 0.0624 57 H21 -6.8882 -1.0104 3.0886 H 1 UNK 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 FDBD02317 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0486 1.3540 0.1480 C.ar 1 UNK -0.0617 2 C1 1.1280 2.0747 0.0457 C.ar 1 UNK -0.0610 3 C2 2.3383 1.4172 -0.0346 C.ar 1 UNK -0.0483 4 C3 2.3740 0.0225 -0.0121 C.ar 1 UNK 0.0467 5 C4 1.1838 -0.6984 0.0917 C.ar 1 UNK -0.0483 6 C5 -0.0200 -0.0290 0.1708 C.ar 1 UNK -0.0610 7 C6 3.6682 -0.6889 -0.0983 C.ar 1 UNK 0.2209 8 C7 4.8338 -0.0292 -0.1939 C.ar 1 UNK 0.0536 9 S 6.0811 -1.2856 -0.2692 S.2 1 UNK -0.0209 10 C8 4.9758 -2.6016 -0.1690 C.ar 1 UNK 0.2671 11 C9 5.2914 -3.9743 -0.1731 C.2 1 UNK 0.1770 12 C10 6.6569 -4.3947 -0.2688 C.1 1 UNK 0.1103 13 N 7.7402 -4.7282 -0.3447 N.1 1 UNK -0.1905 14 C11 4.2609 -4.9362 -0.0829 C.2 1 UNK 0.2117 15 O 3.1094 -4.5805 0.1001 O.2 1 UNK -0.2856 16 C12 4.5791 -6.3750 -0.2106 C.ar 1 UNK 0.0415 17 C13 4.6054 -7.1905 0.9220 C.ar 1 UNK -0.0495 18 C14 4.9028 -8.5313 0.7963 C.ar 1 UNK -0.0610 19 C15 5.1755 -9.0696 -0.4494 C.ar 1 UNK -0.0603 20 C16 5.1515 -8.2685 -1.5763 C.ar 1 UNK -0.0427 21 C17 4.8490 -6.9251 -1.4657 C.ar 1 UNK 0.0518 22 Cl 4.8192 -5.9203 -2.8810 Cl 1 UNK -0.0828 23 N1 3.7431 -2.0510 -0.0793 N.ar 1 UNK -0.1969 24 H -0.9515 1.8502 0.2076 H 1 UNK 0.0618 25 H1 1.1003 3.1062 0.0294 H 1 UNK 0.0618 26 H2 3.2153 1.9558 -0.1111 H 1 UNK 0.0626 27 H3 1.2039 -1.7301 0.1093 H 1 UNK 0.0626 28 H4 -0.9010 -0.5610 0.2471 H 1 UNK 0.0618 29 H5 4.9736 0.9930 -0.2183 H 1 UNK 0.0762 30 H6 4.4027 -6.7909 1.8516 H 1 UNK 0.0625 31 H7 4.9221 -9.1348 1.6332 H 1 UNK 0.0618 32 H8 5.3978 -10.0735 -0.5376 H 1 UNK 0.0618 33 H9 5.3600 -8.6750 -2.5017 H 1 UNK 0.0632 34 H10 2.9355 -2.6089 -0.0036 H 1 UNK 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 FDBD01849 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK -0.0994 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK -0.0763 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK -0.0438 4 C3 -1.2926 -0.7753 0.0102 C.3 1 UNK -0.0167 5 C4 -1.3730 -1.6587 -1.2366 C.3 1 UNK -0.0280 6 C5 -2.5177 -2.6215 -1.1149 C.2 1 UNK -0.0845 7 C6 -3.1089 -2.9081 0.0003 C.2 1 UNK -0.0765 8 C7 -4.2395 -3.9039 -0.0347 C.3 1 UNK -0.0438 9 C8 -2.7383 -2.3107 1.3262 C.3 1 UNK -0.0315 10 C9 -1.3494 -1.6742 1.2518 C.3 1 UNK -0.0426 11 H 0.8709 1.8339 0.0036 H 1 UNK 0.0534 12 H1 -0.9163 1.8096 0.0205 H 1 UNK 0.0534 13 H2 2.1209 -0.0334 -0.0184 H 1 UNK 0.0274 14 H3 1.3739 -1.3493 -0.8920 H 1 UNK 0.0274 15 H4 1.3906 -1.3587 0.8552 H 1 UNK 0.0274 16 H5 -2.1091 -0.0839 0.0217 H 1 UNK 0.0348 17 H6 -0.4598 -2.2064 -1.3415 H 1 UNK 0.0313 18 H7 -1.5271 -1.0389 -2.0951 H 1 UNK 0.0313 19 H8 -2.8545 -3.0839 -1.9739 H 1 UNK 0.0572 20 H9 -4.3874 -4.2404 -1.0396 H 1 UNK 0.0274 21 H10 -5.1352 -3.4393 0.3213 H 1 UNK 0.0274 22 H11 -3.9986 -4.7391 0.5893 H 1 UNK 0.0274 23 H12 -2.7351 -3.0789 2.0710 H 1 UNK 0.0310 24 H13 -3.4536 -1.5567 1.5805 H 1 UNK 0.0310 25 H14 -1.1731 -1.0887 2.1298 H 1 UNK 0.0274 26 H15 -0.6000 -2.4353 1.1883 H 1 UNK 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 FDBD01932 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9538 -0.3027 2.4756 C.3 1 UNK 0.0032 2 N 0.4263 -0.7874 1.1977 N.am 1 UNK -0.2839 3 C1 -0.6526 -1.5948 1.1767 C.2 1 UNK 0.4053 4 O -1.1879 -1.9207 2.2178 O.2 1 UNK -0.2260 5 O1 -1.1376 -2.0404 0.0020 O.3 1 UNK -0.4115 6 C2 -2.2897 -2.7607 0.0432 C.ar 1 UNK 0.1352 7 C3 -3.5057 -2.1149 0.2233 C.ar 1 UNK -0.0190 8 C4 -4.6804 -2.8422 0.2660 C.ar 1 UNK -0.0563 9 C5 -4.6521 -4.2154 0.1300 C.ar 1 UNK -0.0360 10 C6 -3.4346 -4.8728 -0.0518 C.ar 1 UNK 0.0688 11 C7 -2.2507 -4.1371 -0.1000 C.ar 1 UNK 0.0063 12 N1 -3.4029 -6.2376 -0.1873 N.2 1 UNK -0.2404 13 C8 -4.1048 -6.9879 0.6129 C.2 1 UNK 0.0840 14 N2 -4.0731 -8.3487 0.4778 N.pl3 1 UNK -0.3272 15 C9 -3.2496 -8.9621 -0.5671 C.3 1 UNK 0.0012 16 C10 -4.8628 -9.1928 1.3779 C.3 1 UNK 0.0012 17 H 1.8210 0.3320 2.2934 H 1 UNK 0.0427 18 H1 0.1848 0.2721 2.9915 H 1 UNK 0.0427 19 H2 1.2482 -1.1517 3.0926 H 1 UNK 0.0427 20 H3 0.8536 -0.5273 0.3666 H 1 UNK 0.1517 21 H4 -3.5338 -1.0406 0.3306 H 1 UNK 0.0654 22 H5 -5.6232 -2.3345 0.4067 H 1 UNK 0.0619 23 H6 -5.5715 -4.7809 0.1646 H 1 UNK 0.0639 24 H7 -1.3056 -4.6404 -0.2408 H 1 UNK 0.0676 25 H8 -4.7119 -6.5357 1.3832 H 1 UNK 0.0999 26 H9 -2.2524 -9.1605 -0.1741 H 1 UNK 0.0428 27 H10 -3.7068 -9.8983 -0.8873 H 1 UNK 0.0428 28 H11 -3.1767 -8.2839 -1.4172 H 1 UNK 0.0428 29 H12 -5.9189 -8.9427 1.2773 H 1 UNK 0.0428 30 H13 -4.7113 -10.2408 1.1194 H 1 UNK 0.0428 31 H14 -4.5456 -9.0228 2.4068 H 1 UNK 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 FDBD02271 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.5120 1.9326 -4.8343 C.1 1 UNK -0.1187 2 C1 8.8639 2.7738 -4.0949 C.1 1 UNK -0.0978 3 C2 9.3050 3.8286 -3.1677 C.3 1 UNK 0.0669 4 C3 8.6589 3.6176 -1.8227 C.ar 1 UNK 0.1171 5 C4 9.1663 2.8897 -0.8117 C.ar 1 UNK -0.0194 6 C5 8.2375 2.9624 0.2518 C.ar 1 UNK -0.0170 7 C6 7.2181 3.7304 -0.1729 C.ar 1 UNK 0.1426 8 C7 5.9919 4.0886 0.6266 C.3 1 UNK 0.1498 9 O 6.2360 5.3158 1.3633 O.3 1 UNK -0.4565 10 C8 5.2352 5.7750 2.1310 C.2 1 UNK 0.3117 11 O1 4.1899 5.1715 2.1856 O.2 1 UNK -0.2505 12 C9 5.4154 7.0432 2.9249 C.3 1 UNK 0.0688 13 C10 4.8935 7.0566 4.3630 C.3 1 UNK -0.0033 14 C11 4.2385 5.8005 4.8773 C.2 1 UNK -0.0809 15 C12 2.9643 5.8036 5.1814 C.2 1 UNK -0.0793 16 C13 2.1254 7.0235 4.9001 C.3 1 UNK -0.0440 17 C14 2.3373 4.5872 5.8125 C.3 1 UNK -0.0440 18 C15 6.3993 7.0097 4.0961 C.3 1 UNK -0.0144 19 C16 7.1249 5.6912 4.3717 C.3 1 UNK -0.0585 20 C17 7.2064 8.2787 4.3772 C.3 1 UNK -0.0585 21 O2 7.4815 4.1292 -1.4281 O.2 1 UNK -0.4602 22 H 8.2140 1.2203 -5.4604 H 1 UNK 0.1228 23 H1 9.0203 4.7850 -3.5540 H 1 UNK 0.0477 24 H2 10.3691 3.7888 -3.0624 H 1 UNK 0.0477 25 H3 10.0617 2.3766 -0.8122 H 1 UNK 0.0652 26 H4 8.3249 2.5126 1.1765 H 1 UNK 0.0653 27 H5 5.7704 3.2984 1.3132 H 1 UNK 0.0780 28 H6 5.1629 4.2288 -0.0352 H 1 UNK 0.0780 29 H7 5.2824 7.6665 2.0654 H 1 UNK 0.0425 30 H8 4.2440 7.6931 4.9268 H 1 UNK 0.0356 31 H9 4.7938 4.9379 4.9899 H 1 UNK 0.0575 32 H10 2.7357 7.7810 4.4544 H 1 UNK 0.0274 33 H11 1.7124 7.3913 5.8161 H 1 UNK 0.0274 34 H12 1.3325 6.7643 4.2301 H 1 UNK 0.0274 35 H13 3.0796 3.8265 5.9354 H 1 UNK 0.0274 36 H14 1.5536 4.2222 5.1821 H 1 UNK 0.0274 37 H15 1.9335 4.8492 6.7681 H 1 UNK 0.0274 38 H16 6.4753 4.8721 4.1436 H 1 UNK 0.0235 39 H17 7.4054 5.6473 5.4033 H 1 UNK 0.0235 40 H18 8.0015 5.6320 3.7609 H 1 UNK 0.0235 41 H19 6.6097 9.1380 4.1526 H 1 UNK 0.0235 42 H20 8.0850 8.2852 3.7666 H 1 UNK 0.0235 43 H21 7.4890 8.3004 5.4090 H 1 UNK 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 FDBD02237 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5226 1.3010 -6.7749 C.2 1 UNK -0.1023 2 C1 -1.1263 0.5431 -5.8932 C.2 1 UNK -0.0867 3 C2 -1.9517 -0.6324 -6.3493 C.3 1 UNK -0.0064 4 C3 -1.4619 -1.8844 -5.6684 C.2 1 UNK 0.0013 5 C4 -1.9941 -2.3786 -4.5598 C.2 1 UNK -0.0255 6 C5 -3.1576 -1.7698 -3.8204 C.3 1 UNK -0.0397 7 C6 -1.2730 -3.6355 -4.1419 C.3 1 UNK 0.1315 8 C7 -0.1746 -3.8517 -5.1979 C.3 1 UNK 0.0512 9 C8 -0.3518 -2.6945 -6.1576 C.2 1 UNK 0.1634 10 O 0.3133 -2.4762 -7.1486 O.2 1 UNK -0.2922 11 O1 -2.1904 -4.7609 -4.1316 O.3 1 UNK -0.4562 12 C9 -1.9396 -5.7435 -3.2522 C.2 1 UNK 0.3119 13 O2 -0.9850 -5.6659 -2.5156 O.2 1 UNK -0.2505 14 C10 -2.8485 -6.9436 -3.1838 C.3 1 UNK 0.0688 15 C11 -2.2384 -8.2662 -2.7154 C.3 1 UNK -0.0033 16 C12 -3.1096 -9.1827 -1.8956 C.2 1 UNK -0.0809 17 C13 -2.5921 -10.2436 -1.3276 C.2 1 UNK -0.0793 18 C14 -1.1255 -10.5476 -1.4939 C.3 1 UNK -0.0440 19 C15 -3.4633 -11.1601 -0.5078 C.3 1 UNK -0.0440 20 C16 -2.6060 -8.0717 -4.1885 C.3 1 UNK -0.0144 21 C17 -3.8298 -8.8230 -4.7164 C.3 1 UNK -0.0585 22 C18 -1.4589 -7.8954 -5.1855 C.3 1 UNK -0.0585 23 H 0.0426 2.1060 -6.4626 H 1 UNK 0.0532 24 H1 -0.6123 1.0930 -7.7817 H 1 UNK 0.0532 25 H2 -1.0366 0.7510 -4.8863 H 1 UNK 0.0570 26 H3 -1.8590 -0.7434 -7.4095 H 1 UNK 0.0356 27 H4 -2.9782 -0.4671 -6.0964 H 1 UNK 0.0356 28 H5 -3.4798 -0.8852 -4.3289 H 1 UNK 0.0276 29 H6 -2.8558 -1.5191 -2.8249 H 1 UNK 0.0276 30 H7 -3.9633 -2.4729 -3.7824 H 1 UNK 0.0276 31 H8 -0.8647 -3.5509 -3.1565 H 1 UNK 0.0786 32 H9 -0.3100 -4.7864 -5.7009 H 1 UNK 0.0385 33 H10 0.8056 -3.8839 -4.7701 H 1 UNK 0.0385 34 H11 -3.6949 -6.3561 -2.8950 H 1 UNK 0.0425 35 H12 -1.3509 -8.5457 -2.1871 H 1 UNK 0.0356 36 H13 -4.1139 -8.9745 -1.7817 H 1 UNK 0.0575 37 H14 -0.6718 -9.7937 -2.1027 H 1 UNK 0.0274 38 H15 -1.0101 -11.5022 -1.9633 H 1 UNK 0.0274 39 H16 -0.6533 -10.5628 -0.5339 H 1 UNK 0.0274 40 H17 -4.4664 -10.7878 -0.5020 H 1 UNK 0.0274 41 H18 -3.0926 -11.2019 0.4951 H 1 UNK 0.0274 42 H19 -3.4494 -12.1413 -0.9343 H 1 UNK 0.0274 43 H20 -4.5676 -8.8901 -3.9443 H 1 UNK 0.0235 44 H21 -3.5405 -9.8075 -5.0198 H 1 UNK 0.0235 45 H22 -4.2372 -8.2969 -5.5543 H 1 UNK 0.0235 46 H23 -0.6588 -7.3608 -4.7177 H 1 UNK 0.0235 47 H24 -1.8062 -7.3458 -6.0353 H 1 UNK 0.0235 48 H25 -1.1095 -8.8563 -5.5008 H 1 UNK 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 FDBD02131 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.6414 -2.4817 -4.7816 C.3 1 UNK -0.0645 2 C1 1.7306 -1.9190 -3.6886 C.3 1 UNK -0.0463 3 C2 1.7645 -2.8438 -2.4702 C.3 1 UNK 0.0054 4 S 0.6847 -2.1766 -1.1743 S.3 1 UNK -0.0283 5 P -1.2568 -2.6574 -1.8770 P.3 1 UNK 0.4428 6 O -2.2579 -2.2904 -0.8506 O.2 1 UNK -0.2333 7 O1 -1.5542 -1.8415 -3.2327 O.3 1 UNK -0.2914 8 C3 -1.6524 -0.4166 -3.2778 C.3 1 UNK 0.0558 9 C4 -2.0623 0.0221 -4.6851 C.3 1 UNK -0.0410 10 O2 -1.3448 -4.2378 -2.1716 O.3 1 UNK -0.4087 11 C5 -1.2140 -5.0165 -1.0615 C.ar 1 UNK 0.2173 12 C6 -0.0121 -5.5164 -0.5416 C.ar 1 UNK 0.1088 13 N -0.2855 -6.2188 0.5287 N.ar 1 UNK -0.1610 14 N1 -1.6714 -6.1927 0.7307 N.ar 1 UNK -0.0734 15 C7 -2.2228 -5.4401 -0.2607 C.ar 1 UNK 0.2459 16 C8 -2.3662 -6.8247 1.7714 C.ar 1 UNK 0.2380 17 C9 -3.7486 -6.7208 1.8482 C.ar 1 UNK 0.0138 18 C10 -4.4309 -7.3446 2.8742 C.ar 1 UNK -0.0371 19 C11 -3.7379 -8.0729 3.8252 C.ar 1 UNK 0.0414 20 C12 -2.3600 -8.1777 3.7510 C.ar 1 UNK -0.0371 21 C13 -1.6737 -7.5603 2.7238 C.ar 1 UNK 0.0138 22 Cl -4.5984 -8.8560 5.1136 Cl 1 UNK -0.0835 23 H 2.6176 -1.8349 -5.6336 H 1 UNK 0.0230 24 H1 2.3002 -3.4558 -5.0637 H 1 UNK 0.0230 25 H2 3.6433 -2.5479 -4.4119 H 1 UNK 0.0230 26 H3 0.7287 -1.8528 -4.0583 H 1 UNK 0.0271 27 H4 2.0718 -0.9449 -3.4065 H 1 UNK 0.0271 28 H5 2.7664 -2.9100 -2.1005 H 1 UNK 0.0382 29 H6 1.4232 -3.8179 -2.7522 H 1 UNK 0.0382 30 H7 -0.7043 0.0142 -3.0319 H 1 UNK 0.0563 31 H8 -2.3873 -0.0873 -2.5733 H 1 UNK 0.0563 32 H9 -1.3274 -0.3072 -5.3896 H 1 UNK 0.0252 33 H10 -2.1358 1.0890 -4.7189 H 1 UNK 0.0252 34 H11 -3.0104 -0.4087 -4.9310 H 1 UNK 0.0252 35 H12 0.9284 -5.3577 -0.9356 H 1 UNK 0.0902 36 H13 0.3708 -6.6856 1.0949 H 1 UNK 0.2365 37 H14 -3.2261 -5.2302 -0.3809 H 1 UNK 0.1445 38 H15 -4.2659 -6.1779 1.1392 H 1 UNK 0.0685 39 H16 -5.4584 -7.2675 2.9317 H 1 UNK 0.0634 40 H17 -1.8449 -8.7176 4.4638 H 1 UNK 0.0634 41 H18 -0.6470 -7.6456 2.6642 H 1 UNK 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 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 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 19 22 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 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 FDBD02091 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0562 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0091 3 S -1.6997 -0.6320 0.0149 S.3 1 UNK -0.1587 4 C2 -1.4709 -2.4314 0.0030 C.3 1 UNK 0.0176 5 C3 -2.8374 -3.1194 0.0124 C.3 1 UNK 0.0656 6 O -2.6572 -4.5370 0.0031 O.3 1 UNK -0.3099 7 P -3.8859 -5.5772 0.0092 P.3 1 UNK 0.3077 8 S1 -5.1745 -5.0237 -1.2179 S.2 1 UNK 0.0225 9 O1 -3.3520 -7.0409 -0.3966 O.3 1 UNK -0.3140 10 C4 -4.2215 -8.1068 -0.7837 C.3 1 UNK 0.0455 11 O2 -4.5354 -5.6320 1.4814 O.3 1 UNK -0.3140 12 C5 -5.3677 -4.5946 2.0040 C.3 1 UNK 0.0455 13 H 0.9851 1.8962 0.0028 H 1 UNK 0.0238 14 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0238 15 H2 -0.5362 1.8802 -0.8565 H 1 UNK 0.0238 16 H3 0.5196 -0.3585 0.8689 H 1 UNK 0.0374 17 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0374 18 H5 -0.9172 -2.7263 0.8698 H 1 UNK 0.0399 19 H6 -0.9340 -2.7168 -0.8774 H 1 UNK 0.0399 20 H7 -3.3911 -2.8246 -0.8544 H 1 UNK 0.0573 21 H8 -3.3743 -2.8339 0.8928 H 1 UNK 0.0573 22 H9 -3.6410 -8.9777 -1.0060 H 1 UNK 0.0529 23 H10 -4.7766 -7.8171 -1.6514 H 1 UNK 0.0529 24 H11 -4.8980 -8.3237 0.0164 H 1 UNK 0.0529 25 H12 -5.6791 -4.8522 2.9947 H 1 UNK 0.0529 26 H13 -6.2281 -4.4785 1.3786 H 1 UNK 0.0529 27 H14 -4.8191 -3.6763 2.0300 H 1 UNK 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 FDBD02312 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0518 1.5456 -0.0207 C.3 1 UNK -0.0599 2 C1 -0.0076 0.0164 -0.0014 C.3 1 UNK -0.0135 3 C2 -1.4132 -0.5267 0.0106 C.ar 1 UNK 0.0470 4 C3 -2.0400 -0.7495 1.1934 C.ar 1 UNK 0.1516 5 C4 -3.3653 -1.2615 1.1746 C.ar 1 UNK 0.3203 6 N -4.0157 -1.4940 2.2934 N.2 1 UNK -0.2198 7 C5 -5.4241 -1.8950 2.2521 C.3 1 UNK 0.0801 8 C6 -5.5634 -3.3235 2.7821 C.3 1 UNK 0.1092 9 O -5.2013 -3.3562 4.1641 O.3 1 UNK -0.4899 10 C7 -5.2703 -4.5597 4.7917 C.ar 1 UNK 0.1237 11 C8 -5.6727 -5.6872 4.0902 C.ar 1 UNK -0.0194 12 C9 -5.7416 -6.9092 4.7301 C.ar 1 UNK -0.0548 13 C10 -5.4100 -7.0097 6.0689 C.ar 1 UNK -0.0418 14 C11 -5.4860 -8.3443 6.7646 C.3 1 UNK -0.0039 15 C12 -6.8395 -8.4777 7.4654 C.3 1 UNK 0.0516 16 O1 -6.9116 -9.7432 8.1252 O.3 1 UNK -0.3797 17 C13 -8.1426 -9.9700 8.8146 C.3 1 UNK 0.0449 18 C14 -8.1084 -11.3474 9.4798 C.3 1 UNK -0.0416 19 C15 -5.0083 -5.8879 6.7699 C.ar 1 UNK -0.0408 20 C16 -4.6472 -6.0010 8.2287 C.3 1 UNK -0.0391 21 C17 -4.9332 -4.6640 6.1331 C.ar 1 UNK -0.0056 22 C18 -4.4953 -3.4416 6.8980 C.3 1 UNK -0.0360 23 N1 -3.9511 -1.5076 -0.0505 N.ar 1 UNK -0.1787 24 C19 -3.2513 -1.2558 -1.1857 C.ar 1 UNK 0.2454 25 N2 -2.0378 -0.7811 -1.1452 N.ar 1 UNK -0.3107 26 Cl -1.2395 -0.4166 2.6974 Cl 1 UNK -0.0731 27 H 0.9463 1.9312 -0.0292 H 1 UNK 0.0233 28 H1 -0.5631 1.8987 0.8504 H 1 UNK 0.0233 29 H2 -0.5695 1.8764 -0.8968 H 1 UNK 0.0233 30 H3 0.5101 -0.3144 0.8747 H 1 UNK 0.0325 31 H4 0.5037 -0.3366 -0.8725 H 1 UNK 0.0325 32 H5 -5.7775 -1.8529 1.2430 H 1 UNK 0.0544 33 H6 -6.0020 -1.2310 2.8604 H 1 UNK 0.0544 34 H7 -4.9183 -3.9737 2.2289 H 1 UNK 0.0715 35 H8 -6.5770 -3.6478 2.6712 H 1 UNK 0.0715 36 H9 -5.9203 -5.6127 3.0911 H 1 UNK 0.0654 37 H10 -6.0408 -7.7480 4.2087 H 1 UNK 0.0622 38 H11 -4.7011 -8.4144 7.4884 H 1 UNK 0.0335 39 H12 -5.3783 -9.1285 6.0446 H 1 UNK 0.0335 40 H13 -7.6244 -8.4076 6.7415 H 1 UNK 0.0563 41 H14 -6.9472 -7.6935 8.1853 H 1 UNK 0.0563 42 H15 -8.9540 -9.9303 8.1182 H 1 UNK 0.0557 43 H16 -8.2769 -9.2162 9.5620 H 1 UNK 0.0557 44 H17 -7.9741 -12.1012 8.7324 H 1 UNK 0.0252 45 H18 -9.0301 -11.5172 9.9960 H 1 UNK 0.0252 46 H19 -7.2970 -11.3871 10.1762 H 1 UNK 0.0252 47 H20 -4.7644 -7.0156 8.5475 H 1 UNK 0.0278 48 H21 -5.2902 -5.3694 8.8053 H 1 UNK 0.0278 49 H22 -3.6306 -5.6983 8.3690 H 1 UNK 0.0278 50 H23 -4.4977 -2.5931 6.2461 H 1 UNK 0.0279 51 H24 -3.5077 -3.5949 7.2803 H 1 UNK 0.0279 52 H25 -5.1695 -3.2689 7.7107 H 1 UNK 0.0279 53 H26 -4.8680 -1.8625 -0.1005 H 1 UNK 0.4560 54 H27 -3.6893 -1.4442 -2.1009 H 1 UNK 0.1598 55 H28 -1.5663 -0.6043 -1.9912 H 1 UNK 0.1706 @BOND 1 1 2 1 2 2 3 1 3 3 25 ar 4 3 4 ar 5 4 5 ar 6 4 26 1 7 5 6 2 8 5 23 ar 9 6 7 1 10 7 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 ar 17 13 14 1 18 13 19 ar 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 19 20 1 24 19 21 ar 25 21 22 1 26 23 24 ar 27 24 25 ar 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 FDBD02303 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3689 3.0222 4.1606 C.3 1 UNK -0.0616 2 C1 1.1837 1.6924 3.4270 C.3 1 UNK -0.0297 3 C2 1.7551 0.5566 4.2781 C.3 1 UNK -0.0616 4 C3 -0.3069 1.4473 3.1839 C.3 1 UNK 0.0837 5 C4 -0.8697 2.5661 2.3457 C.ar 1 UNK -0.0334 6 C5 -0.3643 2.8035 1.0811 C.ar 1 UNK -0.0564 7 C6 -0.8801 3.8294 0.3118 C.ar 1 UNK -0.0431 8 C7 -1.9024 4.6188 0.8076 C.ar 1 UNK 0.0410 9 C8 -2.4078 4.3807 2.0733 C.ar 1 UNK -0.0431 10 C9 -1.8951 3.3509 2.8394 C.ar 1 UNK -0.0564 11 Cl -2.5504 5.9079 -0.1578 Cl 1 UNK -0.0835 12 C10 -0.4893 0.1375 2.4614 C.2 1 UNK 0.3151 13 O -1.0217 0.1148 1.3770 O.2 1 UNK -0.2501 14 O1 -0.0603 -1.0039 3.0224 O.3 1 UNK -0.4594 15 C11 -0.2692 -2.2277 2.2695 C.3 1 UNK 0.1176 16 C12 0.2724 -3.3970 3.0510 C.ar 1 UNK -0.0068 17 C13 1.5889 -3.7874 2.8868 C.ar 1 UNK -0.0551 18 C14 2.0889 -4.8593 3.6025 C.ar 1 UNK -0.0579 19 C15 1.2740 -5.5437 4.4836 C.ar 1 UNK -0.0193 20 C16 -0.0470 -5.1540 4.6502 C.ar 1 UNK 0.1288 21 C17 -0.5449 -4.0741 3.9348 C.ar 1 UNK -0.0129 22 O2 -0.8506 -5.8255 5.5161 O.3 1 UNK -0.4560 23 C18 -2.1636 -5.4790 5.5675 C.ar 1 UNK 0.1284 24 C19 -3.0773 -6.0904 4.7210 C.ar 1 UNK -0.0193 25 C20 -4.4114 -5.7363 4.7751 C.ar 1 UNK -0.0583 26 C21 -4.8365 -4.7732 5.6716 C.ar 1 UNK -0.0615 27 C22 -3.9279 -4.1620 6.5160 C.ar 1 UNK -0.0583 28 C23 -2.5938 -4.5172 6.4704 C.ar 1 UNK -0.0193 29 H 2.4113 3.1936 4.3306 H 1 UNK 0.0233 30 H1 0.8557 2.9865 5.0988 H 1 UNK 0.0233 31 H2 0.9692 3.8165 3.5655 H 1 UNK 0.0233 32 H3 1.6969 1.7281 2.4888 H 1 UNK 0.0306 33 H4 1.2418 0.5209 5.2163 H 1 UNK 0.0233 34 H5 2.7975 0.7280 4.4481 H 1 UNK 0.0233 35 H6 1.6256 -0.3734 3.7651 H 1 UNK 0.0233 36 H7 -0.8202 1.4115 4.1221 H 1 UNK 0.0465 37 H8 0.3983 2.2146 0.7114 H 1 UNK 0.0621 38 H9 -0.5027 4.0065 -0.6323 H 1 UNK 0.0632 39 H10 -3.1675 4.9719 2.4453 H 1 UNK 0.0632 40 H11 -2.2778 3.1678 3.7802 H 1 UNK 0.0621 41 H12 0.2394 -2.1600 1.3305 H 1 UNK 0.0749 42 H13 -1.3163 -2.3671 2.0988 H 1 UNK 0.0749 43 H14 2.1991 -3.2777 2.2289 H 1 UNK 0.0621 44 H15 3.0718 -5.1485 3.4785 H 1 UNK 0.0619 45 H16 1.6476 -6.3441 5.0173 H 1 UNK 0.0654 46 H17 -1.5249 -3.7773 4.0631 H 1 UNK 0.0658 47 H18 -2.7605 -6.8091 4.0516 H 1 UNK 0.0654 48 H19 -5.0914 -6.1909 4.1459 H 1 UNK 0.0619 49 H20 -5.8336 -4.5101 5.7106 H 1 UNK 0.0618 50 H21 -4.2468 -3.4399 7.1808 H 1 UNK 0.0619 51 H22 -1.9176 -4.0676 7.1073 H 1 UNK 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 FDBD01907 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9056 1.3385 4.4644 C.3 1 UNK -0.0648 2 C1 -1.7770 -0.1817 4.5790 C.3 1 UNK -0.0476 3 C2 -0.4483 -0.6288 3.9661 C.3 1 UNK 0.0244 4 C3 -0.3215 -2.1262 4.0790 C.2 1 UNK 0.2241 5 O -1.2064 -2.7719 4.5984 O.2 1 UNK -0.2751 6 N 0.7755 -2.7474 3.6026 N.am 1 UNK -0.2103 7 C4 1.8448 -1.9671 2.9750 C.3 1 UNK 0.0140 8 C5 0.8889 -4.0866 3.7037 C.2 1 UNK 0.4143 9 O1 0.0023 -4.7336 4.2240 O.2 1 UNK -0.2254 10 O2 1.9847 -4.7072 3.2278 O.3 1 UNK -0.4111 11 C6 1.9884 -6.0661 3.2625 C.ar 1 UNK 0.1338 12 C7 1.2581 -6.7870 2.3287 C.ar 1 UNK -0.0162 13 C8 1.2634 -8.1677 2.3661 C.ar 1 UNK -0.0467 14 C9 0.4708 -8.9514 1.3519 C.3 1 UNK -0.0396 15 C10 1.9958 -8.8316 3.3332 C.ar 1 UNK -0.0552 16 C11 2.7243 -8.1155 4.2647 C.ar 1 UNK -0.0411 17 C12 2.7268 -6.7343 4.2280 C.ar 1 UNK -0.0157 18 C13 3.5210 -8.8421 5.3176 C.3 1 UNK -0.0214 19 C14 4.9998 -8.4734 5.1830 C.3 1 UNK -0.0586 20 C15 3.0191 -8.4389 6.7055 C.3 1 UNK -0.0586 21 H -2.8348 1.6512 4.8930 H 1 UNK 0.0230 22 H1 -1.8751 1.6223 3.4332 H 1 UNK 0.0230 23 H2 -1.0968 1.8053 4.9869 H 1 UNK 0.0230 24 H3 -2.5858 -0.6484 4.0565 H 1 UNK 0.0267 25 H4 -1.8075 -0.4655 5.6102 H 1 UNK 0.0267 26 H5 0.3604 -0.1620 4.4885 H 1 UNK 0.0358 27 H6 -0.4179 -0.3451 2.9349 H 1 UNK 0.0358 28 H7 1.5820 -0.9299 2.9843 H 1 UNK 0.0434 29 H8 1.9776 -2.2923 1.9643 H 1 UNK 0.0434 30 H9 2.7558 -2.1091 3.5180 H 1 UNK 0.0434 31 H10 0.7114 -6.2920 1.6068 H 1 UNK 0.0657 32 H11 -0.0276 -8.2753 0.6890 H 1 UNK 0.0278 33 H12 -0.2540 -9.5562 1.8557 H 1 UNK 0.0278 34 H13 1.1312 -9.5791 0.7909 H 1 UNK 0.0278 35 H14 1.9985 -9.8633 3.3596 H 1 UNK 0.0623 36 H15 3.2776 -6.2003 4.9183 H 1 UNK 0.0657 37 H16 3.4035 -9.8978 5.1886 H 1 UNK 0.0343 38 H17 5.1173 -7.4177 5.3120 H 1 UNK 0.0235 39 H18 5.3508 -8.7554 4.2123 H 1 UNK 0.0235 40 H19 5.5655 -8.9892 5.9306 H 1 UNK 0.0235 41 H20 3.1366 -7.3832 6.8345 H 1 UNK 0.0235 42 H21 3.5848 -8.9547 7.4531 H 1 UNK 0.0235 43 H22 1.9849 -8.6968 6.7996 H 1 UNK 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 FDBD02075 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9299 -3.2703 0.2266 C.3 1 UNK 0.0489 2 O -3.6468 -2.6439 -0.8391 O.3 1 UNK -0.2803 3 P -3.6752 -1.0492 -1.0585 P.3 1 UNK 0.5327 4 O1 -4.5027 -0.7288 -2.2430 O.2 1 UNK -0.2153 5 O2 -4.3034 -0.3394 0.2429 O.3 1 UNK -0.2803 6 C1 -5.6591 -0.5272 0.6537 C.3 1 UNK 0.0489 7 O3 -2.1750 -0.5127 -1.2908 O.2 1 UNK -0.4023 8 C2 -1.5852 -0.9910 -2.4184 C.2 1 UNK 0.1517 9 C3 -0.5157 -1.7801 -2.3272 C.2 1 UNK 0.0474 10 Cl 0.2158 -2.0754 -0.7808 Cl 1 UNK -0.0882 11 C4 -2.1311 -0.6352 -3.7469 C.ar 1 UNK 0.0378 12 C5 -2.5121 -1.6381 -4.6387 C.ar 1 UNK -0.0299 13 C6 -3.0207 -1.3003 -5.8768 C.ar 1 UNK 0.0600 14 C7 -3.1530 0.0322 -6.2345 C.ar 1 UNK 0.0607 15 C8 -2.7762 1.0312 -5.3541 C.ar 1 UNK -0.0229 16 C9 -2.2720 0.7051 -4.1104 C.ar 1 UNK 0.0531 17 Cl1 -1.7997 1.9596 -3.0072 Cl 1 UNK -0.0828 18 Cl2 -3.7934 0.4496 -7.7932 Cl 1 UNK -0.0820 19 Cl3 -3.4949 -2.5469 -6.9880 Cl 1 UNK -0.0820 20 H -3.0584 -4.3309 0.1679 H 1 UNK 0.0530 21 H1 -3.3045 -2.9170 1.1645 H 1 UNK 0.0530 22 H2 -1.8899 -3.0320 0.1453 H 1 UNK 0.0530 23 H3 -5.8453 0.0423 1.5402 H 1 UNK 0.0530 24 H4 -5.8309 -1.5643 0.8534 H 1 UNK 0.0530 25 H5 -6.3163 -0.2003 -0.1249 H 1 UNK 0.0530 26 H6 -0.1221 -2.2158 -3.1759 H 1 UNK 0.0783 27 H7 -2.4139 -2.6306 -4.3733 H 1 UNK 0.0640 28 H8 -2.8721 2.0217 -5.6274 H 1 UNK 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 FDBD01955 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0164 1.3567 0.0095 C.ar 1 UNK -0.0612 2 C1 1.1686 2.0905 0.0021 C.ar 1 UNK -0.0612 3 C2 2.3784 1.4675 -0.0131 C.ar 1 UNK -0.0540 4 C3 2.4375 0.0634 -0.0211 C.ar 1 UNK -0.0179 5 C4 3.6681 -0.6153 -0.0364 C.ar 1 UNK -0.0540 6 C5 3.6865 -1.9761 -0.0434 C.ar 1 UNK -0.0612 7 C6 2.5015 -2.7098 -0.0362 C.ar 1 UNK -0.0612 8 C7 1.2917 -2.0868 -0.0218 C.ar 1 UNK -0.0540 9 C8 1.2327 -0.6827 -0.0133 C.ar 1 UNK -0.0179 10 C9 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0540 11 H -0.9213 1.8527 0.0208 H 1 UNK 0.0618 12 H1 1.1279 3.1217 0.0082 H 1 UNK 0.0618 13 H2 3.2480 2.0233 -0.0187 H 1 UNK 0.0624 14 H3 4.5531 -0.0845 -0.0423 H 1 UNK 0.0624 15 H4 4.5914 -2.4721 -0.0542 H 1 UNK 0.0618 16 H5 2.5421 -3.7410 -0.0419 H 1 UNK 0.0618 17 H6 0.4221 -2.6425 -0.0171 H 1 UNK 0.0624 18 H7 -0.8829 -0.5349 0.0075 H 1 UNK 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 FDBD02096 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0645 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0464 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.0030 4 S 0.7428 -2.3113 -1.2668 S.3 1 UNK -0.0591 5 P -1.2508 -2.8124 -1.7851 P.3 1 UNK 0.3148 6 O -2.1775 -2.2617 -0.7710 O.2 1 UNK -0.2668 7 O1 -1.6028 -2.1904 -3.2278 O.3 1 UNK -0.3131 8 C3 -0.8844 -2.5265 -4.4165 C.3 1 UNK 0.0535 9 C4 -1.4749 -1.7616 -5.6027 C.3 1 UNK -0.0411 10 S1 -1.4536 -4.9215 -1.8563 S.3 1 UNK -0.0591 11 C5 -3.1959 -5.1489 -2.3074 C.3 1 UNK 0.0030 12 C6 -3.3841 -4.8303 -3.7920 C.3 1 UNK -0.0464 13 C7 -4.8536 -5.0222 -4.1724 C.3 1 UNK -0.0645 14 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 15 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 16 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 17 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0271 18 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0271 19 H5 1.7220 -0.1271 -1.2644 H 1 UNK 0.0381 20 H6 0.2007 -0.1430 -2.1236 H 1 UNK 0.0381 21 H7 -0.9633 -3.5785 -4.5955 H 1 UNK 0.0562 22 H8 0.1454 -2.2611 -4.2980 H 1 UNK 0.0562 23 H9 -2.5047 -2.0270 -5.7212 H 1 UNK 0.0252 24 H10 -0.9370 -2.0133 -6.4928 H 1 UNK 0.0252 25 H11 -1.3960 -0.7096 -5.4237 H 1 UNK 0.0252 26 H12 -3.8046 -4.4921 -1.7217 H 1 UNK 0.0381 27 H13 -3.4832 -6.1626 -2.1209 H 1 UNK 0.0381 28 H14 -2.7753 -5.4870 -4.3777 H 1 UNK 0.0271 29 H15 -3.0968 -3.8166 -3.9785 H 1 UNK 0.0271 30 H16 -5.1409 -6.0359 -3.9859 H 1 UNK 0.0230 31 H17 -4.9853 -4.7994 -5.2106 H 1 UNK 0.0230 32 H18 -5.4623 -4.3655 -3.5867 H 1 UNK 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 FDBD02118 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1113 2.1448 -0.3024 C.3 1 UNK -0.0449 2 C1 0.0111 0.6195 -0.2378 C.3 1 UNK 0.0786 3 C2 -1.4382 0.2089 -0.2825 C.2 1 UNK 0.2255 4 O -1.9269 -0.1783 -1.3228 O.2 1 UNK -0.2746 5 N -2.1912 0.2720 0.8334 N.am 1 UNK -0.3175 6 C3 -3.6002 -0.1271 0.7899 C.3 1 UNK 0.0001 7 S 0.8886 -0.1046 -1.6507 S.3 1 UNK -0.1475 8 C4 2.6137 0.3651 -1.3439 C.3 1 UNK 0.0039 9 C5 3.4981 -0.1800 -2.4671 C.3 1 UNK 0.0137 10 S1 5.2232 0.2897 -2.1604 S.3 1 UNK -0.0403 11 P 5.8142 -1.0440 -0.6220 P.3 1 UNK 0.3907 12 O1 7.2596 -0.8759 -0.3518 O.2 1 UNK -0.2458 13 O2 4.9774 -0.7246 0.7159 O.3 1 UNK -0.3035 14 C6 5.0981 0.5046 1.4345 C.3 1 UNK 0.0465 15 O3 5.5275 -2.5589 -1.0856 O.3 1 UNK -0.3035 16 C7 6.2025 -3.1781 -2.1824 C.3 1 UNK 0.0465 17 H 1.1596 2.4418 -0.2701 H 1 UNK 0.0245 18 H1 -0.3383 2.4995 -1.2299 H 1 UNK 0.0245 19 H2 -0.4160 2.5799 0.5466 H 1 UNK 0.0245 20 H3 0.4607 0.2648 0.6897 H 1 UNK 0.0504 21 H4 -1.8004 0.5817 1.6654 H 1 UNK 0.1484 22 H5 -4.1338 0.5007 0.0763 H 1 UNK 0.0426 23 H6 -3.6730 -1.1701 0.4818 H 1 UNK 0.0426 24 H7 -4.0420 -0.0089 1.7793 H 1 UNK 0.0426 25 H8 2.6944 1.4517 -1.3128 H 1 UNK 0.0385 26 H9 2.9395 -0.0509 -0.3906 H 1 UNK 0.0385 27 H10 3.4174 -1.2665 -2.4983 H 1 UNK 0.0390 28 H11 3.1723 0.2361 -3.4205 H 1 UNK 0.0390 29 H12 4.5029 0.4524 2.3462 H 1 UNK 0.0529 30 H13 6.1436 0.6737 1.6923 H 1 UNK 0.0529 31 H14 4.7397 1.3254 0.8132 H 1 UNK 0.0529 32 H15 6.0069 -2.6143 -3.0945 H 1 UNK 0.0529 33 H16 7.2748 -3.1931 -1.9874 H 1 UNK 0.0529 34 H17 5.8406 -4.1994 -2.3019 H 1 UNK 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 FDBD01867 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8588 0.9338 4.7429 C.3 1 UNK -0.0306 2 C1 -1.4943 -0.4470 4.1939 C.3 1 UNK 0.0896 3 O -2.5570 -0.9179 3.3238 O.3 1 UNK -0.4649 4 C2 -2.3913 -2.1233 2.7569 C.2 1 UNK 0.3083 5 O1 -1.3914 -2.7637 2.9803 O.2 1 UNK -0.2508 6 C3 -3.4524 -2.6778 1.8417 C.3 1 UNK 0.0586 7 C4 -3.0195 -4.0547 1.3342 C.3 1 UNK 0.0213 8 N -4.1068 -4.6503 0.5462 N.3 1 UNK -0.2303 9 C5 -4.3410 -3.8885 -0.6878 C.3 1 UNK 0.0167 10 C6 -3.2457 -4.2156 -1.7048 C.3 1 UNK -0.0488 11 C7 -5.7053 -4.2653 -1.2687 C.3 1 UNK -0.0488 12 S -3.7734 -6.3463 0.1888 S.3 1 UNK 0.0356 13 N1 -5.2394 -6.9119 -0.3341 N.am 1 UNK -0.2005 14 C8 -5.4144 -7.3091 -1.7334 C.3 1 UNK 0.0190 15 C9 -6.2714 -7.0069 0.5275 C.2 1 UNK 0.4187 16 O2 -7.3471 -7.4219 0.1437 O.2 1 UNK -0.2249 17 O3 -6.1105 -6.6418 1.8136 O.3 1 UNK -0.4071 18 C10 -7.2169 -6.6622 2.6043 C.ar 1 UNK 0.1749 19 C11 -7.9634 -5.5098 2.7770 C.ar 1 UNK -0.0155 20 C12 -9.0894 -5.5222 3.5786 C.ar 1 UNK -0.0578 21 C13 -9.4733 -6.6934 4.2075 C.ar 1 UNK -0.0547 22 C14 -8.7347 -7.8441 4.0350 C.ar 1 UNK 0.0017 23 C15 -8.9098 -9.2543 4.5646 C.3 1 UNK 0.0154 24 C16 -7.9707 -10.0629 3.6385 C.3 1 UNK 0.1093 25 C17 -7.2837 -11.1894 4.4131 C.3 1 UNK -0.0249 26 C18 -8.7407 -10.6225 2.4407 C.3 1 UNK -0.0249 27 O4 -7.0131 -9.0765 3.2175 O.3 1 UNK -0.4820 28 C19 -7.6005 -7.8477 3.2357 C.ar 1 UNK 0.1667 29 H -1.0756 1.2808 5.3841 H 1 UNK 0.0262 30 H1 -2.7712 0.8675 5.2980 H 1 UNK 0.0262 31 H2 -1.9845 1.6188 3.9306 H 1 UNK 0.0262 32 H3 -1.3686 -1.1320 5.0062 H 1 UNK 0.0694 33 H4 -0.5819 -0.3806 3.6388 H 1 UNK 0.0694 34 H5 -3.5871 -2.0175 1.0106 H 1 UNK 0.0390 35 H6 -4.3738 -2.7689 2.3779 H 1 UNK 0.0390 36 H7 -2.7948 -4.6874 2.1673 H 1 UNK 0.0442 37 H8 -2.1494 -3.9511 0.7201 H 1 UNK 0.0442 38 H9 -4.3234 -2.8412 -0.4691 H 1 UNK 0.0467 39 H10 -3.2633 -5.2629 -1.9235 H 1 UNK 0.0245 40 H11 -2.2916 -3.9520 -1.2986 H 1 UNK 0.0245 41 H12 -3.4163 -3.6606 -2.6036 H 1 UNK 0.0245 42 H13 -5.7229 -5.3126 -1.4874 H 1 UNK 0.0245 43 H14 -5.8759 -3.7103 -2.1675 H 1 UNK 0.0245 44 H15 -6.4713 -4.0365 -0.5575 H 1 UNK 0.0245 45 H16 -4.4954 -7.1658 -2.2624 H 1 UNK 0.0440 46 H17 -6.1805 -6.7110 -2.1808 H 1 UNK 0.0440 47 H18 -5.6950 -8.3406 -1.7789 H 1 UNK 0.0440 48 H19 -7.6782 -4.6374 2.3053 H 1 UNK 0.0655 49 H20 -9.6422 -4.6604 3.7077 H 1 UNK 0.0619 50 H21 -10.3137 -6.7053 4.8064 H 1 UNK 0.0621 51 H22 -9.9242 -9.5816 4.4716 H 1 UNK 0.0353 52 H23 -8.6829 -9.3562 5.6053 H 1 UNK 0.0353 53 H24 -8.0137 -11.9107 4.7160 H 1 UNK 0.0268 54 H25 -6.8016 -10.7848 5.2784 H 1 UNK 0.0268 55 H26 -6.5554 -11.6605 3.7866 H 1 UNK 0.0268 56 H27 -9.4455 -11.3529 2.7794 H 1 UNK 0.0268 57 H28 -8.0551 -11.0785 1.7574 H 1 UNK 0.0268 58 H29 -9.2601 -9.8275 1.9476 H 1 UNK 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 FDBD01960 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 B -0.0174 1.4297 0.0099 B 1 UNK 0.0000 2 O 1.0415 2.1307 0.0036 O.3 1 UNK 0.0000 3 O1 -1.3311 2.0081 0.0194 O.3 1 UNK 0.0000 4 B1 -2.3392 1.1071 0.4726 B 1 UNK 0.0000 5 O2 -2.6312 0.3045 -0.6632 O.3 1 UNK 0.0000 6 B2 -2.6764 -1.1050 -0.4043 B 1 UNK 0.0000 7 O3 -3.6469 -1.8392 -0.7676 O.3 1 UNK 0.0000 8 O4 -1.5350 -1.6191 0.2983 O.3 1 UNK 0.0000 9 B3 -0.8062 -0.6136 0.9993 B 1 UNK 0.0000 10 O5 0.0021 -0.0041 0.0020 O.3 1 UNK 0.0000 11 O6 -1.7266 0.3043 1.3716 O.3 1 UNK 0.0000 12 H 1.8159 1.5466 -0.0023 H 1 UNK 0.0000 13 H1 -4.3092 -1.2971 -1.2240 H 1 UNK 0.0000 @BOND 1 1 10 1 2 1 2 1 3 1 3 1 4 3 4 1 5 4 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 11 9 10 1 12 9 11 1 13 2 12 1 14 7 13 1 @MOLECULE FDBD01854 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0607 1.9660 0.1313 C.3 1 UNK -0.0468 2 C1 0.1456 0.4641 0.0409 C.2 1 UNK -0.0907 3 C2 0.7395 -0.2166 0.9896 C.2 1 UNK -0.0838 4 C3 1.3378 0.5021 2.1713 C.3 1 UNK -0.0061 5 C4 0.7652 -0.0630 3.4456 C.2 1 UNK 0.0013 6 C5 1.3514 -1.0119 4.1614 C.2 1 UNK -0.0255 7 C6 2.6656 -1.6621 3.8133 C.3 1 UNK -0.0397 8 C7 0.5197 -1.3498 5.3733 C.3 1 UNK 0.1315 9 C8 -0.7140 -0.4331 5.2959 C.3 1 UNK 0.0512 10 C9 -0.4945 0.3761 4.0355 C.2 1 UNK 0.1634 11 O -1.2352 1.2289 3.5926 O.2 1 UNK -0.2922 12 O1 1.2701 -1.0830 6.5875 O.3 1 UNK -0.4562 13 C10 0.9925 -1.8470 7.6557 C.2 1 UNK 0.3119 14 O2 0.1504 -2.7100 7.5787 O.2 1 UNK -0.2505 15 C11 1.7312 -1.6282 8.9509 C.3 1 UNK 0.0688 16 C12 1.0057 -1.9917 10.2480 C.3 1 UNK -0.0033 17 C13 1.8340 -2.5540 11.3744 C.2 1 UNK -0.0809 18 C14 1.2469 -3.0380 12.4408 C.2 1 UNK -0.0793 19 C15 -0.2567 -3.0326 12.5411 C.3 1 UNK -0.0440 20 C16 2.0752 -3.6002 13.5673 C.3 1 UNK -0.0440 21 C17 1.2211 -0.5223 9.8770 C.3 1 UNK -0.0144 22 C18 2.2608 0.2636 10.6785 C.3 1 UNK -0.0585 23 C19 -0.0002 0.2766 9.4176 C.3 1 UNK -0.0585 24 H -0.4547 2.3463 -0.7258 H 1 UNK 0.0272 25 H1 1.0478 2.3776 0.1657 H 1 UNK 0.0272 26 H2 -0.4713 2.2404 1.0182 H 1 UNK 0.0272 27 H3 -0.2641 -0.0281 -0.7683 H 1 UNK 0.0566 28 H4 0.7976 -1.2451 0.9277 H 1 UNK 0.0572 29 H5 1.1073 1.5451 2.1085 H 1 UNK 0.0357 30 H6 2.3997 0.3706 2.1684 H 1 UNK 0.0357 31 H7 3.0436 -1.2391 2.9060 H 1 UNK 0.0276 32 H8 2.5196 -2.7140 3.6827 H 1 UNK 0.0276 33 H9 3.3668 -1.4948 4.6040 H 1 UNK 0.0276 34 H10 0.2450 -2.3838 5.3915 H 1 UNK 0.0786 35 H11 -0.7670 0.2055 6.1528 H 1 UNK 0.0385 36 H12 -1.6325 -0.9816 5.2769 H 1 UNK 0.0385 37 H13 2.6777 -1.8762 8.5179 H 1 UNK 0.0425 38 H14 0.1565 -2.5928 10.4979 H 1 UNK 0.0356 39 H15 2.8637 -2.5578 11.3057 H 1 UNK 0.0575 40 H16 -0.6717 -2.5989 11.6553 H 1 UNK 0.0274 41 H17 -0.5553 -2.4583 13.3931 H 1 UNK 0.0274 42 H18 -0.6108 -4.0368 12.6461 H 1 UNK 0.0274 43 H19 3.1134 -3.5202 13.3210 H 1 UNK 0.0274 44 H20 1.8224 -4.6291 13.7168 H 1 UNK 0.0274 45 H21 1.8779 -3.0505 14.4639 H 1 UNK 0.0274 46 H22 3.0679 -0.3850 10.9483 H 1 UNK 0.0235 47 H23 1.8065 0.6553 11.5645 H 1 UNK 0.0235 48 H24 2.6351 1.0701 10.0831 H 1 UNK 0.0235 49 H25 -0.6596 -0.3635 8.8696 H 1 UNK 0.0235 50 H26 0.3167 1.0834 8.7903 H 1 UNK 0.0235 51 H27 -0.5118 0.6687 10.2717 H 1 UNK 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 FDBD02047 21 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5269 0.0104 C.2 1 UNK 0.1818 2 O 0.9002 2.3104 0.0059 O.2 1 UNK -0.2934 3 C1 -1.5271 1.7894 0.0194 C.3 1 UNK 0.1494 4 C2 -2.0843 0.8084 -1.0367 C.3 1 UNK 0.1190 5 C3 -1.0648 -0.3873 -1.0484 C.3 1 UNK 0.1190 6 C4 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1494 7 C5 -1.0669 -0.3968 1.0491 C.3 1 UNK 0.1190 8 C6 -2.0739 0.7842 1.0605 C.3 1 UNK 0.1190 9 C7 -3.1657 0.4087 0.0245 C.3 1 UNK 0.1249 10 C8 -3.1665 -1.1581 0.1024 C.3 1 UNK 0.1630 11 C9 -1.6202 -1.4039 0.0069 C.3 1 UNK 0.1249 12 Cl -1.0396 -3.1106 -0.0205 Cl 1 UNK -0.1111 13 Cl1 -3.8335 -1.7421 1.6724 Cl 1 UNK -0.0970 14 Cl2 -4.0402 -1.8895 -1.2949 Cl 1 UNK -0.0970 15 Cl3 -4.7523 1.2651 0.0342 Cl 1 UNK -0.1111 16 Cl4 -2.5814 1.4089 2.6739 Cl 1 UNK -0.1119 17 Cl5 -0.5151 -1.0287 2.6450 Cl 1 UNK -0.1119 18 Cl6 1.6067 -0.8260 -0.0157 Cl 1 UNK -0.1060 19 Cl7 -0.5412 -1.0087 -2.6579 Cl 1 UNK -0.1119 20 Cl8 -2.6303 1.4560 -2.6283 Cl 1 UNK -0.1119 21 Cl9 -2.0850 3.5036 0.0559 Cl 1 UNK -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 FDBD02330 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0219 1.2276 -1.7279 C.3 1 UNK 0.1479 2 N -0.0334 -0.1060 -1.1217 N.am 1 UNK -0.0321 3 C1 -1.1827 -0.8411 -1.1453 C.2 1 UNK 0.4591 4 C2 -1.1872 -2.1119 -0.5656 C.1 1 UNK 0.0083 5 C3 -2.3976 -2.9383 -0.5671 C.2 1 UNK -0.0297 6 O -3.4470 -2.4800 -0.9796 O.co2 1 UNK -0.8116 7 N1 -2.3488 -4.2059 -0.1116 N.pl3 1 UNK -0.3253 8 C4 -3.5245 -4.9569 -0.0055 C.ar 1 UNK 0.0321 9 C5 -4.7237 -4.3309 0.3097 C.ar 1 UNK -0.0391 10 C6 -5.8832 -5.0739 0.4136 C.ar 1 UNK -0.0402 11 C7 -5.8515 -6.4414 0.2045 C.ar 1 UNK 0.0594 12 C8 -4.6575 -7.0685 -0.1099 C.ar 1 UNK 0.0610 13 C9 -3.4954 -6.3282 -0.2206 C.ar 1 UNK -0.0208 14 Cl -4.6215 -8.7843 -0.3716 Cl 1 UNK -0.0820 15 Cl1 -7.3107 -7.3724 0.3370 Cl 1 UNK -0.0820 16 C10 0.0567 -2.5944 0.0444 C.2 1 UNK 0.1619 17 O1 0.1082 -3.6945 0.5632 O.co2 1 UNK -0.7698 18 N2 1.1425 -1.7941 0.0183 N.am 1 UNK -0.0842 19 C11 2.3962 -2.2542 0.6206 C.3 1 UNK 0.1431 20 C12 1.0883 -0.5824 -0.5590 C.2 1 UNK 0.6657 21 O2 2.0869 0.1108 -0.5632 O.2 1 UNK -0.1527 22 O3 -2.2963 -0.3486 -1.7186 O.2 1 UNK -0.2063 23 H 0.9511 1.6596 -1.6209 H 1 UNK 0.0991 24 H1 -0.7434 1.8480 -1.2386 H 1 UNK 0.0991 25 H2 -0.2650 1.1492 -2.7670 H 1 UNK 0.0991 26 H3 -1.4859 -4.6033 0.1465 H 1 UNK 0.1512 27 H4 -4.7482 -3.3111 0.4662 H 1 UNK 0.0636 28 H5 -6.7742 -4.6087 0.6474 H 1 UNK 0.0633 29 H6 -2.6071 -6.7943 -0.4629 H 1 UNK 0.0651 30 H7 2.2571 -3.2329 1.0301 H 1 UNK 0.0989 31 H8 2.6865 -1.5799 1.3990 H 1 UNK 0.0989 32 H9 3.1607 -2.2859 -0.1274 H 1 UNK 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 FDBD01851 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4648 0.0101 C.3 1 UNK -0.0425 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK 0.2385 3 C1 -1.3720 -0.5558 0.1230 C.3 1 UNK -0.0314 4 C2 -1.1684 -1.9979 0.6351 C.3 1 UNK -0.0071 5 C3 0.2040 -1.9832 1.3394 C.3 1 UNK -0.0005 6 C4 0.7141 -0.5334 1.1936 C.3 1 UNK 0.0064 7 C5 2.2040 -0.5208 0.9672 C.ar 1 UNK 0.0182 8 C6 3.0714 -0.2581 2.0168 C.ar 1 UNK -0.0504 9 C7 4.4341 -0.2568 1.7620 C.ar 1 UNK -0.0431 10 C8 4.8797 -0.5156 0.4794 C.ar 1 UNK 0.0276 11 N1 4.0256 -0.7610 -0.4947 N.ar 1 UNK -0.2628 12 C9 2.7232 -0.7764 -0.2876 C.ar 1 UNK 0.0360 13 H 0.9820 1.8355 -0.0781 H 1 UNK 0.0778 14 H1 -0.4468 1.8106 0.9273 H 1 UNK 0.0778 15 H2 -0.6031 1.8181 -0.8130 H 1 UNK 0.0778 16 H3 0.4538 -0.2719 -0.8725 H 1 UNK 0.2037 17 H4 -1.8632 -0.5582 -0.8276 H 1 UNK 0.0814 18 H5 -1.9863 0.0250 0.7789 H 1 UNK 0.0814 19 H6 -1.1645 -2.6896 -0.1813 H 1 UNK 0.0319 20 H7 -1.9541 -2.3046 1.2935 H 1 UNK 0.0319 21 H8 0.8766 -2.6677 0.8661 H 1 UNK 0.0325 22 H9 0.1324 -2.2823 2.3642 H 1 UNK 0.0325 23 H10 0.5314 0.0532 2.0696 H 1 UNK 0.0904 24 H11 2.7111 -0.0681 2.9650 H 1 UNK 0.0623 25 H12 5.1073 -0.0650 2.5203 H 1 UNK 0.0633 26 H13 5.8926 -0.5168 0.2819 H 1 UNK 0.0829 27 H14 2.0845 -0.9817 -1.0717 H 1 UNK 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 FDBD01858 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1524 1.8395 0.3786 C.3 1 UNK -0.0618 2 C1 -0.1164 0.3432 0.2068 C.3 1 UNK -0.0376 3 C2 0.6890 -0.4312 1.2181 C.2 1 UNK -0.0879 4 C3 0.0893 -1.2565 2.0399 C.2 1 UNK -0.0835 5 C4 -1.3782 -1.5547 1.8707 C.3 1 UNK -0.0061 6 C5 -1.5761 -3.0424 1.7351 C.2 1 UNK 0.0013 7 C6 -1.8809 -3.8421 2.7470 C.2 1 UNK -0.0255 8 C7 -2.0743 -3.3892 4.1713 C.3 1 UNK -0.0397 9 C8 -2.0079 -5.2685 2.2740 C.3 1 UNK 0.1315 10 C9 -1.7252 -5.2285 0.7618 C.3 1 UNK 0.0512 11 C10 -1.4600 -3.7662 0.4739 C.2 1 UNK 0.1634 12 O -1.1922 -3.2851 -0.6072 O.2 1 UNK -0.2922 13 O1 -3.3505 -5.7623 2.5226 O.3 1 UNK -0.4562 14 C11 -3.4827 -7.0778 2.7544 C.2 1 UNK 0.3119 15 O2 -2.5089 -7.7930 2.7498 O.2 1 UNK -0.2505 16 C12 -4.8459 -7.6627 3.0205 C.3 1 UNK 0.0688 17 C13 -5.0029 -9.1786 2.8848 C.3 1 UNK -0.0028 18 C14 -5.9514 -9.8674 3.8319 C.2 1 UNK -0.0699 19 C15 -5.9998 -11.1967 3.8755 C.2 1 UNK 0.0299 20 C16 -5.1060 -12.0130 2.9778 C.3 1 UNK -0.0332 21 C17 -6.9247 -11.8684 4.7989 C.2 1 UNK 0.3343 22 O3 -7.6455 -11.2100 5.5229 O.2 1 UNK -0.2453 23 O4 -6.9737 -13.2147 4.8431 O.3 1 UNK -0.4647 24 C18 -7.9107 -13.8099 5.7790 C.3 1 UNK 0.0820 25 C19 -5.6078 -8.2486 1.8301 C.3 1 UNK -0.0144 26 C20 -7.1295 -8.0897 1.8178 C.3 1 UNK -0.0585 27 C21 -4.9275 -8.1963 0.4607 C.3 1 UNK -0.0585 28 H -0.4194 2.3893 -0.3394 H 1 UNK 0.0233 29 H1 1.1940 2.0342 0.2297 H 1 UNK 0.0233 30 H2 -0.1293 2.1415 1.3657 H 1 UNK 0.0233 31 H3 0.1653 0.0412 -0.7803 H 1 UNK 0.0305 32 H4 -1.1580 0.1485 0.3557 H 1 UNK 0.0305 33 H5 1.7130 -0.3113 1.2632 H 1 UNK 0.0569 34 H6 0.6218 -1.7025 2.8032 H 1 UNK 0.0572 35 H7 -1.7427 -1.0648 0.9920 H 1 UNK 0.0357 36 H8 -1.9151 -1.1999 2.7255 H 1 UNK 0.0357 37 H9 -1.9269 -2.3312 4.2323 H 1 UNK 0.0276 38 H10 -1.3665 -3.8848 4.8024 H 1 UNK 0.0276 39 H11 -3.0668 -3.6300 4.4905 H 1 UNK 0.0276 40 H12 -1.3311 -5.9195 2.7870 H 1 UNK 0.0786 41 H13 -2.5716 -5.5772 0.2079 H 1 UNK 0.0385 42 H14 -0.9065 -5.8573 0.4805 H 1 UNK 0.0385 43 H15 -5.0676 -6.9439 3.7814 H 1 UNK 0.0425 44 H16 -4.3306 -10.0108 2.8643 H 1 UNK 0.0357 45 H17 -6.5634 -9.3083 4.4467 H 1 UNK 0.0580 46 H18 -4.5067 -11.3582 2.3803 H 1 UNK 0.0280 47 H19 -5.7064 -12.6279 2.3404 H 1 UNK 0.0280 48 H20 -4.4703 -12.6324 3.5753 H 1 UNK 0.0280 49 H21 -7.8503 -14.8763 5.7147 H 1 UNK 0.0661 50 H22 -8.9043 -13.4938 5.5386 H 1 UNK 0.0661 51 H23 -7.6681 -13.4983 6.7734 H 1 UNK 0.0661 52 H24 -7.5016 -8.1410 2.8197 H 1 UNK 0.0235 53 H25 -7.5653 -8.8740 1.2349 H 1 UNK 0.0235 54 H26 -7.3858 -7.1429 1.3902 H 1 UNK 0.0235 55 H27 -3.8713 -8.3167 0.5823 H 1 UNK 0.0235 56 H28 -5.1280 -7.2522 -0.0013 H 1 UNK 0.0235 57 H29 -5.3075 -8.9833 -0.1566 H 1 UNK 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 FDBD02030 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2617 1.4325 0.1279 C.3 1 UNK -0.0430 2 N -0.1929 -0.0338 0.1825 N.4 1 UNK 0.2343 3 C1 0.3031 -0.4894 1.4881 C.3 1 UNK -0.0430 4 C2 -1.4985 -0.6338 -0.1231 C.3 1 UNK 0.0000 5 C3 -1.3224 -2.1301 -0.3897 C.3 1 UNK 0.0589 6 S -0.3189 -2.3643 -1.8825 S.3 1 UNK 0.0073 7 S1 -0.5049 -4.3719 -2.2530 S.O2 1 UNK 0.0485 8 O 0.3931 -4.6692 -3.3133 O.2 1 UNK -0.1581 9 O1 -0.4566 -5.0194 -0.9889 O.2 1 UNK -0.1581 10 C4 -2.1277 -4.6373 -2.8861 C.ar 1 UNK 0.1001 11 C5 -3.1874 -4.8193 -2.0173 C.ar 1 UNK -0.0359 12 C6 -4.4605 -5.0275 -2.5141 C.ar 1 UNK -0.0599 13 C7 -4.6740 -5.0532 -3.8796 C.ar 1 UNK -0.0616 14 C8 -3.6144 -4.8703 -4.7484 C.ar 1 UNK -0.0599 15 C9 -2.3421 -4.6578 -4.2516 C.ar 1 UNK -0.0359 16 C10 -2.4419 -0.4350 1.0649 C.3 1 UNK 0.0589 17 S2 -2.8110 1.3309 1.2550 S.3 1 UNK 0.0073 18 S3 -3.9851 1.7347 -0.3763 S.O2 1 UNK 0.0485 19 O2 -4.1530 3.1453 -0.4104 O.2 1 UNK -0.1581 20 O3 -3.4399 0.9905 -1.4571 O.2 1 UNK -0.1581 21 C11 -5.5772 1.0518 -0.0549 C.ar 1 UNK 0.1001 22 C12 -5.8584 -0.2501 -0.4251 C.ar 1 UNK -0.0359 23 C13 -7.1075 -0.7859 -0.1730 C.ar 1 UNK -0.0599 24 C14 -8.0753 -0.0200 0.4497 C.ar 1 UNK -0.0616 25 C15 -7.7938 1.2816 0.8207 C.ar 1 UNK -0.0599 26 C16 -6.5433 1.8160 0.5725 C.ar 1 UNK -0.0359 27 H 0.7001 1.8433 0.3538 H 1 UNK 0.0777 28 H1 -0.9762 1.7829 0.8432 H 1 UNK 0.0777 29 H2 -0.5591 1.7393 -0.8531 H 1 UNK 0.0777 30 H3 0.4687 -0.3432 -0.5295 H 1 UNK 0.2031 31 H4 -0.3741 -0.1774 2.2556 H 1 UNK 0.0777 32 H5 1.2686 -0.0657 1.6705 H 1 UNK 0.0777 33 H6 0.3761 -1.5569 1.4892 H 1 UNK 0.0777 34 H7 -1.9129 -0.1634 -0.9902 H 1 UNK 0.0868 35 H8 -2.2817 -2.5827 -0.5302 H 1 UNK 0.0448 36 H9 -0.8319 -2.5858 0.4449 H 1 UNK 0.0448 37 H10 -3.0281 -4.7997 -0.9979 H 1 UNK 0.0637 38 H11 -5.2516 -5.1638 -1.8655 H 1 UNK 0.0618 39 H12 -5.6244 -5.2089 -4.2504 H 1 UNK 0.0618 40 H13 -3.7733 -4.8924 -5.7679 H 1 UNK 0.0618 41 H14 -1.5522 -4.5144 -4.9001 H 1 UNK 0.0637 42 H15 -1.9751 -0.7998 1.9560 H 1 UNK 0.0448 43 H16 -3.3507 -0.9728 0.8925 H 1 UNK 0.0448 44 H17 -5.1358 -0.8220 -0.8897 H 1 UNK 0.0637 45 H18 -7.3175 -1.7577 -0.4497 H 1 UNK 0.0618 46 H19 -9.0079 -0.4199 0.6376 H 1 UNK 0.0618 47 H20 -8.5172 1.8543 1.2830 H 1 UNK 0.0618 48 H21 -6.3310 2.7854 0.8556 H 1 UNK 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 FDBD02037 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3016 2.0117 -0.5658 C.3 1 UNK -0.0613 2 C1 0.1372 0.5927 -0.1987 C.3 1 UNK -0.0305 3 C2 0.8073 -0.0489 -1.3863 C.ar 1 UNK -0.0476 4 C3 0.0560 -0.7609 -2.3026 C.ar 1 UNK -0.0583 5 C4 0.6707 -1.3495 -3.3920 C.ar 1 UNK -0.0577 6 C5 2.0365 -1.2257 -3.5652 C.ar 1 UNK -0.0374 7 C6 2.7877 -0.5130 -2.6494 C.ar 1 UNK -0.0577 8 C7 2.1724 0.0792 -1.5623 C.ar 1 UNK -0.0583 9 C8 2.7068 -1.8682 -4.7522 C.3 1 UNK 0.0391 10 C9 3.6937 -0.9023 -5.3555 C.ar 1 UNK -0.0374 11 C10 5.0350 -1.2314 -5.4147 C.ar 1 UNK -0.0577 12 C11 5.9403 -0.3453 -5.9681 C.ar 1 UNK -0.0583 13 C12 5.5043 0.8696 -6.4627 C.ar 1 UNK -0.0476 14 C13 6.4913 1.8358 -7.0655 C.3 1 UNK -0.0305 15 C14 6.6218 1.5622 -8.5652 C.3 1 UNK -0.0613 16 C15 4.1628 1.1982 -6.4048 C.ar 1 UNK -0.0583 17 C16 3.2569 0.3105 -5.8549 C.ar 1 UNK -0.0577 18 C17 3.4411 -3.1323 -4.3009 C.3 1 UNK 0.1185 19 Cl 4.5660 -2.7246 -2.9521 Cl 1 UNK -0.1036 20 Cl1 2.2421 -4.3542 -3.7351 Cl 1 UNK -0.1036 21 H -0.7774 2.4673 0.2774 H 1 UNK 0.0233 22 H1 -0.9891 1.9718 -1.3848 H 1 UNK 0.0233 23 H2 0.5548 2.5884 -0.8468 H 1 UNK 0.0233 24 H3 -0.7192 0.0160 0.0823 H 1 UNK 0.0311 25 H4 0.8247 0.6326 0.6203 H 1 UNK 0.0311 26 H5 -0.9637 -0.8530 -2.1734 H 1 UNK 0.0620 27 H6 0.1099 -1.8813 -4.0759 H 1 UNK 0.0621 28 H7 3.8078 -0.4230 -2.7772 H 1 UNK 0.0621 29 H8 2.7322 0.6169 -0.8822 H 1 UNK 0.0620 30 H9 1.9684 -2.1262 -5.4823 H 1 UNK 0.0423 31 H10 5.3605 -2.1386 -5.0458 H 1 UNK 0.0621 32 H11 6.9417 -0.5908 -6.0120 H 1 UNK 0.0620 33 H12 7.4446 1.7112 -6.5959 H 1 UNK 0.0311 34 H13 6.1475 2.8377 -6.9143 H 1 UNK 0.0311 35 H14 6.9656 0.5603 -8.7164 H 1 UNK 0.0233 36 H15 7.3226 2.2482 -8.9932 H 1 UNK 0.0233 37 H16 5.6685 1.6868 -9.0348 H 1 UNK 0.0233 38 H17 3.8376 2.1062 -6.7721 H 1 UNK 0.0620 39 H18 2.2546 0.5532 -5.8172 H 1 UNK 0.0621 40 H19 3.9986 -3.5332 -5.1215 H 1 UNK 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 FDBD02329 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0757 1.4233 0.6540 C.ar 1 UNK -0.0615 2 C1 0.7947 0.9084 1.7169 C.ar 1 UNK -0.0583 3 C2 1.9702 0.2198 1.4882 C.ar 1 UNK -0.0191 4 C3 2.4290 0.0447 0.1908 C.ar 1 UNK 0.1354 5 C4 1.7057 0.5619 -0.8740 C.ar 1 UNK -0.0191 6 C5 0.5309 1.2502 -0.6400 C.ar 1 UNK -0.0583 7 O 3.5857 -0.6321 -0.0368 O.3 1 UNK -0.3929 8 C6 3.5381 -1.9737 0.0611 C.2 1 UNK 0.5116 9 O1 2.4758 -2.5315 0.2490 O.2 1 UNK -0.2002 10 N 4.6693 -2.6980 -0.0494 N.am 1 UNK -0.0768 11 C7 5.5133 -3.0705 0.9857 C.ar 1 UNK 0.1846 12 C8 5.5078 -2.8599 2.3562 C.ar 1 UNK 0.0078 13 C9 6.5232 -3.3775 3.1346 C.ar 1 UNK 0.0634 14 C10 7.5514 -4.1088 2.5530 C.ar 1 UNK 0.0636 15 C11 7.5713 -4.3262 1.1930 C.ar 1 UNK 0.0130 16 C12 6.5499 -3.8087 0.3925 C.ar 1 UNK 0.2227 17 N1 6.2962 -3.8515 -0.9426 N.2 1 UNK -0.0323 18 C13 5.1976 -3.2090 -1.2032 C.cat 1 UNK 0.4099 19 C14 4.5979 -3.0437 -2.5758 C.3 1 UNK 0.4983 20 F 5.1945 -3.9511 -3.4578 F 1 UNK -0.1599 21 F1 3.2217 -3.2876 -2.5159 F 1 UNK -0.1599 22 F2 4.8210 -1.7387 -3.0280 F 1 UNK -0.1599 23 Cl 8.8206 -4.7525 3.5473 Cl 1 UNK -0.0819 24 Cl1 6.5158 -3.1129 4.8503 Cl 1 UNK -0.0819 25 H -0.8021 1.9376 0.8268 H 1 UNK 0.0618 26 H1 0.4529 1.0386 2.6819 H 1 UNK 0.0619 27 H2 2.5066 -0.1641 2.2819 H 1 UNK 0.0654 28 H3 2.0449 0.4326 -1.8401 H 1 UNK 0.0654 29 H4 -0.0074 1.6355 -1.4317 H 1 UNK 0.0619 30 H5 4.7463 -2.3174 2.7931 H 1 UNK 0.0675 31 H6 8.3382 -4.8696 0.7668 H 1 UNK 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 FDBD02038 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.0691 2 C1 1.4167 2.0553 -0.0004 C.3 1 UNK 0.0691 3 C2 2.1328 1.5619 -1.2592 C.3 1 UNK 0.0691 4 C3 2.1536 0.0321 -1.2676 C.3 1 UNK 0.0691 5 C4 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.0691 6 C5 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0691 7 Cl 0.8741 -0.6013 1.4627 Cl 1 UNK -0.1187 8 Cl1 -0.1538 0.0998 -2.7175 Cl 1 UNK -0.1187 9 Cl2 2.9975 -0.5494 -2.7511 Cl 1 UNK -0.1187 10 Cl3 1.2608 2.1592 -2.7199 Cl 1 UNK -0.1187 11 Cl4 1.3923 3.8582 0.0095 Cl 1 UNK -0.1187 12 Cl5 -0.8626 2.1072 1.4938 Cl 1 UNK -0.1187 13 H -0.5362 1.8803 -0.8564 H 1 UNK 0.0495 14 H1 1.9342 1.7008 0.8665 H 1 UNK 0.0495 15 H2 3.1366 1.9323 -1.2668 H 1 UNK 0.0495 16 H3 2.6711 -0.3223 -0.4007 H 1 UNK 0.0495 17 H4 0.7327 -1.5674 -1.2627 H 1 UNK 0.0495 18 H5 -1.0017 -0.3745 0.0096 H 1 UNK 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 FDBD02212 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0978 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK -0.0280 4 O 0.7043 -0.4851 1.1784 O.3 1 UNK -0.4583 5 C3 -0.0337 -0.7051 2.2841 C.2 1 UNK 0.3430 6 O1 -1.2313 -0.5006 2.2658 O.2 1 UNK -0.2448 7 C4 0.6118 -1.1938 3.5158 C.ar 1 UNK 0.1009 8 C5 1.9899 -1.4249 3.5432 C.ar 1 UNK -0.0442 9 C6 2.5870 -1.8818 4.6977 C.ar 1 UNK -0.0608 10 C7 1.8274 -2.1140 5.8330 C.ar 1 UNK -0.0583 11 C8 0.4652 -1.8900 5.8201 C.ar 1 UNK -0.0187 12 C9 -0.1521 -1.4242 4.6687 C.ar 1 UNK 0.1427 13 O2 -1.4903 -1.2036 4.6546 O.3 1 UNK -0.4337 14 P -1.9426 0.1291 5.4365 P.3 1 UNK 0.2914 15 S -1.8456 -0.1656 7.2740 S.2 1 UNK 0.0220 16 N -0.9212 1.3994 5.0173 N.3 1 UNK -0.2529 17 O3 -3.4559 0.5013 5.0318 O.3 1 UNK -0.3145 18 C10 -4.0422 1.7764 5.3008 C.3 1 UNK 0.0455 19 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0265 20 H1 0.9851 1.8962 0.0029 H 1 UNK 0.0265 21 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0265 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0728 23 H4 1.7220 -0.1271 -1.2644 H 1 UNK 0.0265 24 H5 0.2007 -0.1431 -2.1236 H 1 UNK 0.0265 25 H6 0.7327 -1.5674 -1.2627 H 1 UNK 0.0265 26 H7 2.5594 -1.2535 2.6998 H 1 UNK 0.0627 27 H8 3.6047 -2.0519 4.7170 H 1 UNK 0.0618 28 H9 2.2827 -2.4565 6.6935 H 1 UNK 0.0619 29 H10 -0.0946 -2.0694 6.6683 H 1 UNK 0.0654 30 H11 0.0375 1.1636 5.2737 H 1 UNK 0.1283 31 H12 -1.2078 2.2437 5.5126 H 1 UNK 0.1283 32 H13 -5.0503 1.7882 4.9423 H 1 UNK 0.0529 33 H14 -3.4787 2.5396 4.8059 H 1 UNK 0.0529 34 H15 -4.0366 1.9562 6.3556 H 1 UNK 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 FDBD02043 26 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0189 1.5420 0.0105 C.2 1 UNK -0.0842 2 C1 1.2297 1.9709 0.0009 C.2 1 UNK -0.0842 3 C2 2.1654 0.7412 -0.0263 C.3 1 UNK -0.0172 4 C3 1.2604 -0.1782 -0.9149 C.3 1 UNK -0.0398 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0172 6 C5 0.5223 -0.3448 1.4203 C.3 1 UNK -0.0024 7 C6 1.9992 0.1636 1.4014 C.3 1 UNK -0.0024 8 C7 2.8317 -1.1240 1.6210 C.3 1 UNK 0.1196 9 C8 2.6131 -2.0164 0.3995 C.2 1 UNK 0.0585 10 C9 1.3611 -2.4477 0.4145 C.2 1 UNK 0.0585 11 C10 0.6651 -1.8708 1.6470 C.3 1 UNK 0.1196 12 C11 1.8930 -1.8817 2.6407 C.3 1 UNK 0.1663 13 Cl 2.4719 -3.5486 2.9999 Cl 1 UNK -0.0964 14 Cl1 1.5808 -0.9247 4.1333 Cl 1 UNK -0.0964 15 Cl2 -0.8115 -2.7432 2.2099 Cl 1 UNK -0.1086 16 Cl3 0.6415 -3.4961 -0.7682 Cl 1 UNK -0.0851 17 Cl4 3.8009 -2.4078 -0.8053 Cl 1 UNK -0.0851 18 Cl5 4.5437 -0.8967 2.1460 Cl 1 UNK -0.1086 19 H -0.8628 2.1358 0.0217 H 1 UNK 0.0572 20 H1 1.5296 2.9583 0.0100 H 1 UNK 0.0572 21 H2 3.1859 0.8710 -0.3205 H 1 UNK 0.0347 22 H3 1.6079 -1.1888 -0.9671 H 1 UNK 0.0277 23 H4 1.1668 0.0541 -1.9552 H 1 UNK 0.0277 24 H5 -0.8889 -0.5335 -0.2640 H 1 UNK 0.0347 25 H6 -0.1371 0.0682 2.1548 H 1 UNK 0.0331 26 H7 2.2820 0.9008 2.1235 H 1 UNK 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 FDBD01905 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3565 1.0628 -0.6407 C.3 1 UNK -0.0396 2 C1 0.0799 -0.3982 -0.3953 C.ar 1 UNK -0.0470 3 C2 -0.2878 -1.2178 -1.4466 C.ar 1 UNK -0.0586 4 C3 -0.5422 -2.5584 -1.2246 C.ar 1 UNK -0.0580 5 C4 -0.4299 -3.0825 0.0489 C.ar 1 UNK -0.0192 6 C5 -0.0612 -2.2624 1.1050 C.ar 1 UNK 0.1335 7 C6 0.1995 -0.9186 0.8786 C.ar 1 UNK -0.0163 8 O 0.0495 -2.7756 2.3589 O.3 1 UNK -0.4115 9 C7 1.1478 -3.5082 2.6249 C.2 1 UNK 0.4053 10 O1 2.0287 -3.6063 1.7938 O.2 1 UNK -0.2260 11 N 1.2698 -4.1326 3.8131 N.am 1 UNK -0.2839 12 C8 2.4645 -4.9296 4.1025 C.3 1 UNK 0.0032 13 H 1.4110 1.1975 -0.8814 H 1 UNK 0.0278 14 H1 -0.2539 1.4132 -1.4730 H 1 UNK 0.0278 15 H2 0.1123 1.6342 0.2548 H 1 UNK 0.0278 16 H3 -0.3768 -0.8099 -2.4426 H 1 UNK 0.0620 17 H4 -0.8292 -3.1966 -2.0473 H 1 UNK 0.0619 18 H5 -0.6294 -4.1297 0.2219 H 1 UNK 0.0654 19 H6 0.4867 -0.2780 1.6993 H 1 UNK 0.0657 20 H7 0.5665 -4.0544 4.4766 H 1 UNK 0.1517 21 H8 2.5502 -5.7342 3.3721 H 1 UNK 0.0427 22 H9 3.3478 -4.2934 4.0475 H 1 UNK 0.0427 23 H10 2.3843 -5.3543 5.1032 H 1 UNK 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 FDBD02218 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3459 1.7183 0.4382 C.3 1 UNK -0.0033 2 N -0.1307 0.2787 0.2400 N.3 1 UNK -0.2216 3 C1 0.7015 -0.2818 1.3131 C.3 1 UNK -0.0033 4 P -1.5966 -0.5399 0.1235 P.3 1 UNK 0.3835 5 O -1.3408 -1.9798 -0.1036 O.2 1 UNK -0.2493 6 F -2.4576 -0.3442 1.5410 F 1 UNK -0.1527 7 N1 -2.4855 0.0818 -1.1633 N.3 1 UNK -0.2216 8 C2 -1.8068 -0.1689 -2.4417 C.3 1 UNK -0.0033 9 C3 -3.8486 -0.4657 -1.1746 C.3 1 UNK -0.0033 10 H 0.5998 2.2139 0.5089 H 1 UNK 0.0396 11 H1 -0.8992 1.8753 1.3405 H 1 UNK 0.0396 12 H2 -0.8950 2.1142 -0.3904 H 1 UNK 0.0396 13 H3 1.6254 0.2555 1.3655 H 1 UNK 0.0396 14 H4 0.8998 -1.3132 1.1088 H 1 UNK 0.0396 15 H5 0.1854 -0.1959 2.2465 H 1 UNK 0.0396 16 H6 -0.8183 0.2391 -2.4067 H 1 UNK 0.0396 17 H7 -2.3562 0.2949 -3.2342 H 1 UNK 0.0396 18 H8 -1.7516 -1.2233 -2.6154 H 1 UNK 0.0396 19 H9 -4.3194 -0.2699 -0.2339 H 1 UNK 0.0396 20 H10 -3.8073 -1.5221 -1.3397 H 1 UNK 0.0396 21 H11 -4.4119 -0.0040 -1.9584 H 1 UNK 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 FDBD02081 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8735 1.5924 1.9157 C.3 1 UNK -0.0245 2 C1 1.7177 0.4006 1.4600 C.3 1 UNK -0.0348 3 N 0.9332 -0.8343 1.5925 N.4 1 UNK 0.2354 4 C2 -0.2052 -0.8371 0.6641 C.3 1 UNK -0.0348 5 C3 -1.2086 -1.9104 1.0907 C.3 1 UNK -0.0245 6 C4 1.7785 -2.0190 1.3925 C.3 1 UNK -0.0222 7 C5 2.6238 -2.2598 2.6449 C.3 1 UNK 0.0448 8 S 3.6501 -3.7364 2.4071 S.3 1 UNK -0.0359 9 P 5.1651 -3.0570 1.0889 P.3 1 UNK 0.3914 10 O 6.1831 -4.1177 0.9187 O.2 1 UNK -0.2458 11 O1 4.5139 -2.7038 -0.3405 O.3 1 UNK -0.3005 12 C6 3.9134 -3.6866 -1.1865 C.3 1 UNK 0.0549 13 C7 3.3971 -3.0157 -2.4609 C.3 1 UNK -0.0410 14 O2 5.8594 -1.7403 1.7024 O.3 1 UNK -0.3005 15 C8 6.6171 -1.7527 2.9140 C.3 1 UNK 0.0549 16 C9 7.0292 -0.3236 3.2724 C.3 1 UNK -0.0410 17 H 1.4449 2.4919 1.8192 H 1 UNK 0.0281 18 H1 0.5897 1.4581 2.9386 H 1 UNK 0.0281 19 H2 -0.0045 1.6607 1.3080 H 1 UNK 0.0281 20 H3 2.5957 0.3323 2.0677 H 1 UNK 0.0812 21 H4 2.0015 0.5349 0.4371 H 1 UNK 0.0812 22 H5 0.5631 -0.8700 2.5423 H 1 UNK 0.2033 23 H6 0.1424 -1.0471 -0.3258 H 1 UNK 0.0812 24 H7 -0.6803 0.1215 0.6794 H 1 UNK 0.0812 25 H8 -0.7335 -2.8690 1.0754 H 1 UNK 0.0281 26 H9 -2.0378 -1.9124 0.4144 H 1 UNK 0.0281 27 H10 -1.5562 -1.7004 2.0806 H 1 UNK 0.0281 28 H11 2.4223 -1.8601 0.5528 H 1 UNK 0.0823 29 H12 1.1592 -2.8724 1.2107 H 1 UNK 0.0823 30 H13 1.9801 -2.4048 3.4872 H 1 UNK 0.0434 31 H14 3.2533 -1.4122 2.8187 H 1 UNK 0.0434 32 H15 3.0977 -4.1499 -0.6718 H 1 UNK 0.0562 33 H16 4.6405 -4.4284 -1.4434 H 1 UNK 0.0562 34 H17 2.6700 -2.2739 -2.2040 H 1 UNK 0.0252 35 H18 2.9475 -3.7516 -3.0943 H 1 UNK 0.0252 36 H19 4.2128 -2.5524 -2.9756 H 1 UNK 0.0252 37 H20 7.4924 -2.3536 2.7811 H 1 UNK 0.0562 38 H21 6.0209 -2.1606 3.7034 H 1 UNK 0.0562 39 H22 7.6254 0.0843 2.4830 H 1 UNK 0.0252 40 H23 7.5965 -0.3329 4.1796 H 1 UNK 0.0252 41 H24 6.1539 0.2773 3.4053 H 1 UNK 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 FDBD02278 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.0429 -4.1727 -0.8604 C.3 1 UNK -0.0468 2 C1 4.5907 -3.9146 -1.1697 C.2 1 UNK -0.0907 3 C2 3.6603 -4.3512 -0.3573 C.2 1 UNK -0.0838 4 C3 2.2082 -4.0931 -0.6667 C.3 1 UNK -0.0036 5 C4 1.1647 -4.7957 0.2042 C.3 1 UNK 0.0688 6 C5 1.6677 -5.6928 1.3057 C.2 1 UNK 0.3116 7 O 2.4563 -5.2691 2.1171 O.2 1 UNK -0.2505 8 O1 1.2397 -6.9625 1.3853 O.3 1 UNK -0.4595 9 C6 1.7664 -7.7688 2.4719 C.3 1 UNK 0.1230 10 C7 1.1775 -9.1542 2.4007 C.ar 1 UNK 0.0657 11 C8 -0.0039 -9.4388 3.0629 C.ar 1 UNK 0.1680 12 C9 -0.5458 -10.7132 2.9969 C.ar 1 UNK 0.1670 13 C10 0.0945 -11.7006 2.2688 C.ar 1 UNK 0.0540 14 C11 -0.4946 -13.0858 2.1971 C.3 1 UNK 0.0779 15 O2 -1.3804 -13.1695 1.0789 O.3 1 UNK -0.3782 16 C12 -1.9958 -14.4492 0.9193 C.3 1 UNK 0.0369 17 C13 1.2756 -11.4159 1.6062 C.ar 1 UNK 0.1670 18 C14 1.8151 -10.1402 1.6682 C.ar 1 UNK 0.1680 19 F 2.9679 -9.8621 1.0210 F 1 UNK -0.2020 20 F1 1.9008 -12.3798 0.8954 F 1 UNK -0.2020 21 F2 -1.6989 -10.9912 3.6438 F 1 UNK -0.2020 22 F3 -0.6287 -8.4750 3.7740 F 1 UNK -0.2020 23 C15 1.3997 -3.2915 0.3554 C.3 1 UNK -0.0144 24 C16 2.1275 -2.8131 1.6134 C.3 1 UNK -0.0585 25 C17 0.3190 -2.3502 -0.1802 C.3 1 UNK -0.0585 26 H 6.6526 -3.7458 -1.6291 H 1 UNK 0.0272 27 H1 6.2154 -5.2276 -0.8129 H 1 UNK 0.0272 28 H2 6.2917 -3.7279 0.0804 H 1 UNK 0.0272 29 H3 4.3292 -3.3939 -2.0215 H 1 UNK 0.0566 30 H4 3.9218 -4.8719 0.4945 H 1 UNK 0.0572 31 H5 2.3882 -4.0154 -1.7186 H 1 UNK 0.0356 32 H6 0.3119 -5.4134 0.0142 H 1 UNK 0.0425 33 H7 1.5077 -7.3190 3.4077 H 1 UNK 0.0750 34 H8 2.8314 -7.8292 2.3874 H 1 UNK 0.0750 35 H9 -1.0361 -13.2901 3.0971 H 1 UNK 0.0612 36 H10 0.2919 -13.8024 2.0835 H 1 UNK 0.0612 37 H11 -2.6405 -14.4310 0.0655 H 1 UNK 0.0524 38 H12 -2.5678 -14.6814 1.7932 H 1 UNK 0.0524 39 H13 -1.2399 -15.1935 0.7796 H 1 UNK 0.0524 40 H14 2.8575 -3.5404 1.9014 H 1 UNK 0.0235 41 H15 1.4211 -2.6833 2.4065 H 1 UNK 0.0235 42 H16 2.6128 -1.8810 1.4120 H 1 UNK 0.0235 43 H17 -0.1240 -2.7772 -1.0556 H 1 UNK 0.0235 44 H18 0.7585 -1.4064 -0.4271 H 1 UNK 0.0235 45 H19 -0.4332 -2.2087 0.5675 H 1 UNK 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 FDBD02076 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.7002 -0.8779 1.1601 P.3 1 UNK 0.3614 4 S 0.2001 -0.2367 2.8369 S.2 1 UNK 0.0363 5 O1 0.2852 -2.4410 1.0089 O.3 1 UNK -0.2969 6 C1 0.7517 -3.1566 -0.1422 C.3 1 UNK 0.0861 7 C2 2.1615 -2.7464 -0.4858 C.ar 1 UNK 0.0207 8 C3 2.8212 -3.5462 -1.4159 C.ar 1 UNK -0.0529 9 C4 4.1061 -3.2550 -1.8182 C.ar 1 UNK -0.0612 10 C5 4.7549 -2.1513 -1.2951 C.ar 1 UNK -0.0583 11 C6 4.1133 -1.3596 -0.3698 C.ar 1 UNK -0.0191 12 C7 2.8126 -1.6568 0.0499 C.ar 1 UNK 0.1350 13 O2 2.3040 -0.8294 1.0023 O.3 1 UNK -0.4257 14 H -0.5348 1.7793 -0.8570 H 1 UNK 0.0529 15 H1 0.9865 1.7952 0.0023 H 1 UNK 0.0529 16 H2 -0.5182 1.7698 0.8902 H 1 UNK 0.0529 17 H3 0.1111 -2.9435 -0.9723 H 1 UNK 0.0616 18 H4 0.7400 -4.2044 0.0745 H 1 UNK 0.0616 19 H5 2.3399 -4.3698 -1.8098 H 1 UNK 0.0622 20 H6 4.5826 -3.8579 -2.5070 H 1 UNK 0.0618 21 H7 5.7149 -1.9225 -1.5969 H 1 UNK 0.0619 22 H8 4.5983 -0.5360 0.0194 H 1 UNK 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 FDBD02195 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0648 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0458 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.0447 4 C3 0.7386 -2.0043 -1.2651 C.2 1 UNK 0.3080 5 O 0.2324 -2.6204 -0.3573 O.2 1 UNK -0.2508 6 O1 1.3193 -2.6621 -2.2809 O.3 1 UNK -0.4445 7 C4 1.3016 -4.1128 -2.2227 C.3 1 UNK 0.2487 8 C5 2.0046 -4.6813 -3.4570 C.3 1 UNK 0.2382 9 Cl 3.7117 -4.1022 -3.4964 Cl 1 UNK -0.0787 10 Cl1 1.9827 -6.4828 -3.3847 Cl 1 UNK -0.0787 11 Cl2 1.1481 -4.1290 -4.9443 Cl 1 UNK -0.0787 12 P 2.1676 -4.6712 -0.7189 P.3 1 UNK 0.3766 13 O2 3.5688 -4.1959 -0.7513 O.2 1 UNK -0.2544 14 O3 1.4278 -4.0730 0.5799 O.3 1 UNK -0.3087 15 C6 1.9270 -4.2441 1.9078 C.3 1 UNK 0.0458 16 O4 2.1480 -6.2798 -0.6544 O.3 1 UNK -0.3087 17 C7 2.8352 -7.0268 0.3515 C.3 1 UNK 0.0458 18 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 19 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 20 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 21 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0268 22 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0268 23 H5 1.7220 -0.1272 -1.2644 H 1 UNK 0.0377 24 H6 0.2007 -0.1430 -2.1236 H 1 UNK 0.0377 25 H7 0.2886 -4.4565 -2.1993 H 1 UNK 0.0907 26 H8 1.2700 -3.7614 2.6008 H 1 UNK 0.0529 27 H9 2.9027 -3.8111 1.9806 H 1 UNK 0.0529 28 H10 1.9821 -5.2879 2.1364 H 1 UNK 0.0529 29 H11 2.6770 -8.0726 0.1896 H 1 UNK 0.0529 30 H12 2.4608 -6.7546 1.3162 H 1 UNK 0.0529 31 H13 3.8824 -6.8126 0.3019 H 1 UNK 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 FDBD01951 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0246 1.9617 0.0128 C.3 1 UNK -0.0084 2 Br 0.0021 -0.0041 0.0020 Br 1 UNK -0.0954 3 H -0.9720 2.3035 0.3741 H 1 UNK 0.0346 4 H1 0.1305 2.3260 -0.9812 H 1 UNK 0.0346 5 H2 0.7531 2.3255 0.6514 H 1 UNK 0.0346 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD02111 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2081 2.3324 -1.1277 C.3 1 UNK 0.0001 2 N 0.1908 0.9242 -0.7242 N.am 1 UNK -0.3177 3 C1 0.6964 -0.0181 -1.5444 C.2 1 UNK 0.2231 4 O 1.1659 0.2997 -2.6166 O.2 1 UNK -0.2749 5 C2 0.6786 -1.4667 -1.1293 C.3 1 UNK 0.0787 6 S 1.4241 -2.4796 -2.4366 S.3 1 UNK -0.0646 7 P 3.5025 -2.1787 -2.1462 P.3 1 UNK 0.2291 8 S1 3.8648 -0.3514 -2.0976 S.2 1 UNK 0.0032 9 O1 3.9530 -2.8523 -0.7550 O.3 1 UNK -0.3267 10 C3 3.2087 -2.7086 0.4564 C.3 1 UNK 0.0441 11 O2 4.3173 -2.8553 -3.3588 O.3 1 UNK -0.3267 12 C4 4.3835 -2.2834 -4.6667 C.3 1 UNK 0.0441 13 H 1.2377 2.6508 -1.2915 H 1 UNK 0.0426 14 H1 -0.3605 2.4532 -2.0498 H 1 UNK 0.0426 15 H2 -0.2398 2.9410 -0.3422 H 1 UNK 0.0426 16 H3 -0.1847 0.6700 0.1333 H 1 UNK 0.1484 17 H4 1.2472 -1.5875 -0.2073 H 1 UNK 0.0476 18 H5 -0.3510 -1.7851 -0.9656 H 1 UNK 0.0476 19 H6 3.7732 -3.1401 1.2830 H 1 UNK 0.0528 20 H7 3.0315 -1.6507 0.6505 H 1 UNK 0.0528 21 H8 2.2538 -3.2252 0.3596 H 1 UNK 0.0528 22 H9 3.3778 -2.2015 -5.0788 H 1 UNK 0.0528 23 H10 4.8338 -1.2925 -4.6076 H 1 UNK 0.0528 24 H11 4.9896 -2.9200 -5.3113 H 1 UNK 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 FDBD01906 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3570 1.7764 0.1457 C.3 1 UNK -0.0378 2 C1 0.1819 0.2963 -0.0775 C.ar 1 UNK -0.0257 3 C2 0.1026 -0.2037 -1.3623 C.ar 1 UNK -0.0145 4 C3 -0.0590 -1.5659 -1.5680 C.ar 1 UNK 0.1338 5 C4 -0.1412 -2.4270 -0.4837 C.ar 1 UNK -0.0145 6 C5 -0.0621 -1.9288 0.8017 C.ar 1 UNK -0.0257 7 C6 -0.1519 -2.8645 1.9796 C.3 1 UNK -0.0378 8 C7 0.1060 -0.5658 1.0086 C.ar 1 UNK 0.0353 9 N 0.1866 -0.0602 2.3104 N.pl3 1 UNK -0.3356 10 C8 1.4015 0.7466 2.4874 C.3 1 UNK 0.0004 11 C9 -1.0142 0.7150 2.6494 C.3 1 UNK 0.0004 12 O -0.1375 -2.0575 -2.8338 O.3 1 UNK -0.4115 13 C10 0.9848 -2.0151 -3.5768 C.2 1 UNK 0.4053 14 O1 2.0281 -1.6383 -3.0805 O.2 1 UNK -0.2260 15 N1 0.9510 -2.3906 -4.8707 N.am 1 UNK -0.2839 16 C11 2.1719 -2.3444 -5.6790 C.3 1 UNK 0.0032 17 H 1.4148 2.0312 0.0797 H 1 UNK 0.0278 18 H1 -0.1974 2.3266 -0.6145 H 1 UNK 0.0278 19 H2 -0.0197 2.0419 1.1335 H 1 UNK 0.0278 20 H3 0.1661 0.4660 -2.2071 H 1 UNK 0.0657 21 H4 -0.2674 -3.4874 -0.6449 H 1 UNK 0.0657 22 H5 0.8471 -3.2090 2.2469 H 1 UNK 0.0278 23 H6 -0.5943 -2.3406 2.8269 H 1 UNK 0.0278 24 H7 -0.7733 -3.7206 1.7170 H 1 UNK 0.0278 25 H8 1.3876 1.5825 1.7881 H 1 UNK 0.0428 26 H9 1.4392 1.1273 3.5081 H 1 UNK 0.0428 27 H10 2.2790 0.1285 2.2975 H 1 UNK 0.0428 28 H11 -1.8517 0.0361 2.8096 H 1 UNK 0.0428 29 H12 -0.8320 1.2881 3.5585 H 1 UNK 0.0428 30 H13 -1.2499 1.3961 1.8317 H 1 UNK 0.0428 31 H14 0.1182 -2.6913 -5.2668 H 1 UNK 0.1517 32 H15 2.5479 -1.3218 -5.7113 H 1 UNK 0.0427 33 H16 2.9259 -2.9949 -5.2357 H 1 UNK 0.0427 34 H17 1.9505 -2.6823 -6.6914 H 1 UNK 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 17 7 24 1 18 8 9 1 19 9 10 1 20 9 11 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 28 1 25 11 29 1 26 11 30 1 27 12 13 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE FDBD01947 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.0129 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0129 3 Br -1.8423 -0.6846 0.0160 Br 1 UNK -0.0909 4 Br1 1.8257 2.2063 -0.0035 Br 1 UNK -0.0909 5 H -0.5196 1.8709 0.8907 H 1 UNK 0.0390 6 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0390 7 H2 0.5196 -0.3585 0.8689 H 1 UNK 0.0390 8 H3 0.5029 -0.3492 -0.8783 H 1 UNK 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 FDBD02028 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6261 1.2268 0.1461 C.3 1 UNK -0.0632 2 C1 -0.6824 -0.3013 0.0931 C.3 1 UNK -0.0322 3 C2 0.1556 -0.8019 -1.0850 C.3 1 UNK 0.0518 4 O 0.1031 -2.2291 -1.1345 O.3 1 UNK -0.3397 5 C3 0.8570 -2.8017 -2.2048 C.3 1 UNK 0.1939 6 C4 0.9051 -4.3279 -2.0490 C.3 1 UNK 0.0205 7 C5 1.5787 -4.9476 -3.2744 C.3 1 UNK 0.0169 8 C6 1.5834 -6.4711 -3.1339 C.3 1 UNK -0.0563 9 C7 0.8340 -4.5638 -4.5289 C.2 1 UNK 0.1903 10 C8 0.2048 -3.3815 -4.5692 C.2 1 UNK 0.2888 11 N -0.5074 -2.8709 -5.6378 N.pl3 1 UNK -0.2159 12 C9 -1.0170 -1.5387 -5.2865 C.3 1 UNK 0.1165 13 C10 -0.5327 -1.2942 -3.8463 C.3 1 UNK 0.1186 14 N1 0.2061 -2.5038 -3.4874 N.pl3 1 UNK -0.1937 15 C11 -0.7205 -3.5504 -6.9181 C.3 1 UNK 0.1072 16 C12 -2.1544 -4.0042 -7.0134 C.ar 1 UNK 0.0100 17 C13 -2.5553 -5.1932 -6.4220 C.ar 1 UNK -0.0507 18 C14 -3.8836 -5.5711 -6.5344 C.ar 1 UNK -0.0244 19 C15 -4.7602 -4.7552 -7.2283 C.ar 1 UNK 0.1292 20 Cl -6.4272 -5.2164 -7.3769 Cl 1 UNK -0.0620 21 N2 -4.3430 -3.6304 -7.7777 N.ar 1 UNK -0.2432 22 C16 -3.0869 -3.2382 -7.6859 C.ar 1 UNK 0.0360 23 N3 0.7995 -5.4765 -5.6945 N.pl3 1 UNK 0.0602 24 O1 1.6053 -5.3415 -6.5978 O.2 1 UNK -0.1262 25 O2 -0.0348 -6.3622 -5.7499 O.2 1 UNK -0.1262 26 H -1.2122 1.5769 0.9700 H 1 UNK 0.0230 27 H1 -1.0155 1.6299 -0.7654 H 1 UNK 0.0230 28 H2 0.3887 1.5422 0.2707 H 1 UNK 0.0230 29 H3 -1.6972 -0.6167 -0.0315 H 1 UNK 0.0285 30 H4 -0.2930 -0.7044 1.0046 H 1 UNK 0.0285 31 H5 1.1704 -0.4864 -0.9604 H 1 UNK 0.0561 32 H6 -0.2338 -0.3988 -1.9965 H 1 UNK 0.0561 33 H7 1.8447 -2.3908 -2.1810 H 1 UNK 0.1089 34 H8 -0.0910 -4.7083 -1.9597 H 1 UNK 0.0336 35 H9 1.4641 -4.5781 -1.1716 H 1 UNK 0.0336 36 H10 2.5832 -4.5849 -3.3406 H 1 UNK 0.0367 37 H11 0.5762 -6.8263 -3.0683 H 1 UNK 0.0236 38 H12 2.1170 -6.7459 -2.2481 H 1 UNK 0.0236 39 H13 2.0603 -6.9065 -3.9871 H 1 UNK 0.0236 40 H14 -2.0859 -1.5209 -5.3320 H 1 UNK 0.0764 41 H15 -0.6691 -0.7845 -5.9611 H 1 UNK 0.0764 42 H16 -1.3645 -1.1520 -3.1884 H 1 UNK 0.0765 43 H17 0.0720 -0.4149 -3.7685 H 1 UNK 0.0765 44 H18 -0.0726 -4.3994 -6.9835 H 1 UNK 0.0778 45 H19 -0.5059 -2.8754 -7.7202 H 1 UNK 0.0778 46 H20 -1.8801 -5.7825 -5.9103 H 1 UNK 0.0623 47 H21 -4.2151 -6.4496 -6.1062 H 1 UNK 0.0648 48 H22 -2.7973 -2.3486 -8.1216 H 1 UNK 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 FDBD02113 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0504 0.3003 0.8195 C.3 1 UNK 0.0106 2 N 0.2054 -1.1020 0.4246 N.am 1 UNK -0.2472 3 C1 0.3840 -2.0510 1.3647 C.2 1 UNK 0.2085 4 O 0.4165 -1.7444 2.5371 O.2 1 UNK -0.2789 5 C2 0.1693 -1.4429 -0.8789 C.2 1 UNK 0.2317 6 O1 0.2976 -2.6032 -1.2057 O.2 1 UNK -0.2743 7 C3 -0.0305 -0.3817 -1.9301 C.3 1 UNK 0.0793 8 S -0.0326 -1.1508 -3.5729 S.3 1 UNK -0.0646 9 P -1.9779 -1.9826 -3.7076 P.3 1 UNK 0.2291 10 S1 -2.3054 -3.0424 -2.2102 S.2 1 UNK 0.0032 11 O2 -3.0651 -0.7970 -3.7741 O.3 1 UNK -0.3267 12 C4 -3.0216 0.3477 -2.9198 C.3 1 UNK 0.0441 13 O3 -2.0852 -2.8843 -5.0371 O.3 1 UNK -0.3267 14 C5 -1.4883 -4.1777 -5.1505 C.3 1 UNK 0.0441 15 H 0.1055 0.3789 1.8852 H 1 UNK 0.0433 16 H1 -0.8988 0.6626 0.4837 H 1 UNK 0.0433 17 H2 0.8313 0.8836 0.3780 H 1 UNK 0.0433 18 H3 0.4931 -3.0388 1.0865 H 1 UNK 0.1257 19 H4 0.7642 0.3324 -1.8716 H 1 UNK 0.0476 20 H5 -0.9658 0.1114 -1.7659 H 1 UNK 0.0476 21 H6 -3.8430 0.9944 -3.1479 H 1 UNK 0.0528 22 H7 -2.1016 0.8721 -3.0728 H 1 UNK 0.0528 23 H8 -3.0877 0.0337 -1.8991 H 1 UNK 0.0528 24 H9 -1.6931 -4.5813 -6.1201 H 1 UNK 0.0528 25 H10 -1.8947 -4.8250 -4.4016 H 1 UNK 0.0528 26 H11 -0.4302 -4.0953 -5.0147 H 1 UNK 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 FDBD02286 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.1717 -0.6887 4.0655 C.3 1 UNK -0.0440 2 C1 -4.1949 -1.7246 3.5717 C.2 1 UNK -0.0793 3 C2 -2.9102 -1.4682 3.5759 C.2 1 UNK -0.0809 4 C3 -2.4092 -0.1373 4.0745 C.3 1 UNK -0.0033 5 C4 -0.8980 0.0298 4.2451 C.3 1 UNK 0.0688 6 C5 -0.0244 -1.1491 3.9016 C.2 1 UNK 0.3116 7 O 0.7246 -1.0907 2.9554 O.2 1 UNK -0.2505 8 O1 -0.0784 -2.2642 4.6469 O.3 1 UNK -0.4596 9 C6 0.7911 -3.3600 4.2577 C.3 1 UNK 0.1176 10 C7 0.5942 -4.5175 5.2024 C.ar 1 UNK -0.0068 11 C8 1.3628 -4.6125 6.3482 C.ar 1 UNK -0.0551 12 C9 1.1844 -5.6728 7.2172 C.ar 1 UNK -0.0579 13 C10 0.2376 -6.6407 6.9427 C.ar 1 UNK -0.0193 14 C11 -0.5348 -6.5478 5.7940 C.ar 1 UNK 0.1288 15 C12 -0.3577 -5.4794 4.9262 C.ar 1 UNK -0.0129 16 O2 -1.4667 -7.4985 5.5216 O.3 1 UNK -0.4560 17 C13 -1.1666 -8.4362 4.5850 C.ar 1 UNK 0.1284 18 C14 0.1012 -8.4758 4.0226 C.ar 1 UNK -0.0193 19 C15 0.4037 -9.4299 3.0706 C.ar 1 UNK -0.0583 20 C16 -0.5558 -10.3447 2.6777 C.ar 1 UNK -0.0615 21 C17 -1.8201 -10.3072 3.2363 C.ar 1 UNK -0.0583 22 C18 -2.1258 -9.3592 4.1935 C.ar 1 UNK -0.0193 23 C19 -1.6203 0.7330 3.0942 C.3 1 UNK -0.0144 24 C20 -1.4004 0.1854 1.6825 C.3 1 UNK -0.0585 25 C21 -1.7991 2.2492 3.1936 C.3 1 UNK -0.0585 26 C22 -4.6959 -3.0556 3.0730 C.3 1 UNK -0.0440 27 H -4.6381 0.1849 4.3770 H 1 UNK 0.0274 28 H1 -5.7228 -1.0840 4.8931 H 1 UNK 0.0274 29 H2 -5.8478 -0.4315 3.2770 H 1 UNK 0.0274 30 H3 -2.2413 -2.1776 3.2378 H 1 UNK 0.0575 31 H4 -3.2631 0.0123 4.7017 H 1 UNK 0.0356 32 H5 -0.2562 0.3448 5.0412 H 1 UNK 0.0425 33 H6 1.8106 -3.0374 4.2965 H 1 UNK 0.0749 34 H7 0.5522 -3.6683 3.2613 H 1 UNK 0.0749 35 H8 2.0708 -3.8906 6.5549 H 1 UNK 0.0621 36 H9 1.7590 -5.7413 8.0717 H 1 UNK 0.0619 37 H10 0.1050 -7.4322 7.5916 H 1 UNK 0.0654 38 H11 -0.9367 -5.4037 4.0753 H 1 UNK 0.0658 39 H12 0.8176 -7.7930 4.3153 H 1 UNK 0.0654 40 H13 1.3466 -9.4600 2.6523 H 1 UNK 0.0619 41 H14 -0.3279 -11.0567 1.9663 H 1 UNK 0.0618 42 H15 -2.5360 -10.9880 2.9379 H 1 UNK 0.0619 43 H16 -3.0667 -9.3375 4.6170 H 1 UNK 0.0654 44 H17 -1.2878 -0.8778 1.7259 H 1 UNK 0.0235 45 H18 -0.5169 0.6209 1.2646 H 1 UNK 0.0235 46 H19 -2.2428 0.4301 1.0698 H 1 UNK 0.0235 47 H20 -1.9451 2.5248 4.2171 H 1 UNK 0.0235 48 H21 -2.6516 2.5462 2.6192 H 1 UNK 0.0235 49 H22 -0.9257 2.7370 2.8140 H 1 UNK 0.0235 50 H23 -5.7632 -3.0843 3.1439 H 1 UNK 0.0274 51 H24 -4.2776 -3.8400 3.6685 H 1 UNK 0.0274 52 H25 -4.4026 -3.1875 2.0525 H 1 UNK 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 FDBD02163 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3019 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3636 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0364 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3019 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.3895 10 C4 2.4667 -3.4461 -2.8041 C.ar 1 UNK 0.3690 11 N 3.5227 -3.9481 -2.1585 N.ar 1 UNK -0.2392 12 C5 3.7137 -5.1923 -2.5220 C.ar 1 UNK 0.3855 13 Cl 4.9689 -6.2419 -1.9420 Cl 1 UNK 0.0119 14 N1 2.7682 -5.5153 -3.4216 N.ar 1 UNK -0.0479 15 C6 2.6017 -6.8062 -4.0939 C.3 1 UNK 0.1837 16 C7 1.2240 -7.3815 -3.7592 C.3 1 UNK 0.0000 17 C8 2.7194 -6.6121 -5.6070 C.3 1 UNK 0.0000 18 N2 1.9684 -4.3726 -3.5854 N.ar 1 UNK 0.0645 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 29 H10 4.0745 -3.4572 -1.5075 H 1 UNK 0.1771 30 H11 3.3611 -7.4824 -3.7609 H 1 UNK 0.1087 31 H12 0.4646 -6.7053 -4.0922 H 1 UNK 0.0294 32 H13 1.1416 -7.5172 -2.7010 H 1 UNK 0.0294 33 H14 1.1023 -8.3243 -4.2503 H 1 UNK 0.0294 34 H15 1.9599 -5.9359 -5.9400 H 1 UNK 0.0294 35 H16 2.5977 -7.5549 -6.0981 H 1 UNK 0.0294 36 H17 3.6828 -6.2097 -5.8411 H 1 UNK 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 FDBD02134 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.4253 10 C4 0.3529 -2.0571 3.9045 C.ar 1 UNK 0.1405 11 C5 -0.6074 -3.0359 4.0877 C.ar 1 UNK 0.0022 12 C6 -1.6255 -2.8374 5.0117 C.ar 1 UNK 0.0424 13 C7 -2.6641 -3.9131 5.1997 C.3 1 UNK -0.0222 14 N -1.7079 -1.7394 5.7257 N.ar 1 UNK -0.2516 15 C8 -0.8141 -0.7525 5.6000 C.ar 1 UNK 0.0748 16 C9 -0.9145 0.4180 6.3721 C.ar 1 UNK -0.0356 17 C10 0.0095 1.4064 6.2239 C.ar 1 UNK -0.0597 18 C11 1.0584 1.2791 5.3161 C.ar 1 UNK -0.0610 19 C12 1.1876 0.1594 4.5513 C.ar 1 UNK -0.0490 20 C13 0.2568 -0.8814 4.6829 C.ar 1 UNK 0.0425 21 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 31 H10 -0.5676 -3.9098 3.5403 H 1 UNK 0.0672 32 H11 -2.4507 -4.7330 4.5461 H 1 UNK 0.0293 33 H12 -3.6321 -3.5180 4.9720 H 1 UNK 0.0293 34 H13 -2.6469 -4.2520 6.2145 H 1 UNK 0.0293 35 H14 -1.6860 0.5275 7.0488 H 1 UNK 0.0639 36 H15 -0.0682 2.2637 6.7931 H 1 UNK 0.0618 37 H16 1.7462 2.0427 5.2218 H 1 UNK 0.0618 38 H17 1.9661 0.0774 3.8788 H 1 UNK 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 FDBD02048 27 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0191 1.5606 0.0106 C.3 1 UNK -0.0418 2 C1 1.5337 1.7543 -0.0032 C.3 1 UNK -0.0067 3 C2 2.0307 0.8126 1.1205 C.3 1 UNK -0.0036 4 C3 1.0049 -0.3626 1.1253 C.3 1 UNK -0.0036 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0067 6 C5 0.8392 -0.2179 -1.3076 C.3 1 UNK 0.0886 7 C6 1.8563 0.9507 -1.3115 C.3 1 UNK 0.0886 8 O 0.8091 0.8321 -2.2731 O.3 1 UNK -0.3677 9 C7 0.3559 -0.2755 2.5308 C.3 1 UNK 0.1194 10 C8 -0.4167 1.0431 2.5817 C.2 1 UNK 0.0585 11 C9 0.4548 2.0398 2.5779 C.2 1 UNK 0.0585 12 C10 1.8643 1.4492 2.5247 C.3 1 UNK 0.1194 13 C11 1.6143 0.1490 3.3845 C.3 1 UNK 0.1663 14 Cl 1.1900 0.5261 5.0938 Cl 1 UNK -0.0964 15 Cl1 2.9660 -1.0337 3.2571 Cl 1 UNK -0.0964 16 Cl2 3.2015 2.5233 3.0859 Cl 1 UNK -0.1086 17 Cl3 0.0569 3.7293 2.6297 Cl 1 UNK -0.0851 18 Cl4 -2.1439 1.2126 2.6394 Cl 1 UNK -0.0851 19 Cl5 -0.5289 -1.7412 3.1016 Cl 1 UNK -0.1086 20 H -0.4766 1.9616 0.8908 H 1 UNK 0.0272 21 H1 -0.5750 2.0425 -0.7664 H 1 UNK 0.0272 22 H2 1.9077 2.7537 0.0765 H 1 UNK 0.0330 23 H3 3.0565 0.5618 0.9479 H 1 UNK 0.0329 24 H4 1.3911 -1.3462 0.9574 H 1 UNK 0.0329 25 H5 -0.9361 -0.5118 0.0852 H 1 UNK 0.0330 26 H6 0.7726 -1.2810 -1.4092 H 1 UNK 0.0625 27 H7 2.8996 1.1633 -1.4176 H 1 UNK 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 FDBD02033 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5840 -0.1830 -1.3349 C.3 1 UNK -0.0430 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK 0.2343 3 C1 0.1760 1.3770 0.4714 C.3 1 UNK -0.0430 4 C2 -1.4153 -0.3900 0.0152 C.3 1 UNK -0.0014 5 C3 -2.1443 0.3598 -1.0905 C.3 1 UNK 0.0485 6 S -3.9287 0.3810 -0.7622 S.3 1 UNK -0.0762 7 S1 -4.4321 -1.6043 -0.9145 S.3 1 UNK -0.0239 8 S2 -3.1374 -2.4855 0.4141 S.3 1 UNK -0.0762 9 C4 -1.5211 -1.8975 -0.1642 C.3 1 UNK 0.0485 10 H 1.6145 0.1046 -1.3168 H 1 UNK 0.0777 11 H1 0.0559 0.4264 -2.0382 H 1 UNK 0.0777 12 H2 0.5054 -1.2103 -1.6235 H 1 UNK 0.0777 13 H3 0.5004 -0.6189 0.6455 H 1 UNK 0.2031 14 H4 -0.3382 2.0451 -0.1875 H 1 UNK 0.0777 15 H5 1.2178 1.6207 0.4846 H 1 UNK 0.0777 16 H6 -0.2249 1.4712 1.4590 H 1 UNK 0.0777 17 H7 -1.8707 -0.1327 0.9487 H 1 UNK 0.0868 18 H8 -1.9629 -0.1263 -2.0263 H 1 UNK 0.0441 19 H9 -1.7839 1.3666 -1.1259 H 1 UNK 0.0441 20 H10 -0.7483 -2.3757 0.4005 H 1 UNK 0.0441 21 H11 -1.4146 -2.1339 -1.2023 H 1 UNK 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 FDBD01862 51 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK -0.0962 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK -0.0395 3 C2 -1.2926 -0.7753 0.0102 C.3 1 UNK -0.0406 4 C3 1.3172 -0.7397 -0.0145 C.3 1 UNK 0.1249 5 C4 1.4820 -1.5958 1.2669 C.3 1 UNK 0.0204 6 C5 2.1710 -2.8221 0.7334 C.ar 1 UNK 0.0404 7 C6 2.0405 -2.7977 -0.6612 C.ar 1 UNK 0.1282 8 C7 2.5974 -3.8169 -1.4458 C.ar 1 UNK -0.0187 9 C8 3.2605 -4.8302 -0.8042 C.ar 1 UNK -0.0442 10 C9 3.3851 -4.8602 0.5858 C.ar 1 UNK 0.0603 11 C10 4.0830 -5.9678 1.2553 C.2 1 UNK 0.1778 12 O 4.3838 -6.9787 0.6554 O.2 1 UNK -0.2912 13 C11 4.4099 -5.7968 2.7204 C.3 1 UNK 0.0908 14 C12 5.6644 -4.9829 2.8846 C.ar 1 UNK 0.0122 15 C13 6.7243 -5.1978 2.0183 C.ar 1 UNK -0.0088 16 C14 7.8915 -4.4661 2.1463 C.ar 1 UNK 0.1620 17 C15 8.0014 -3.5097 3.1513 C.ar 1 UNK 0.1650 18 C16 6.9432 -3.2951 4.0160 C.ar 1 UNK 0.0257 19 C17 5.7699 -4.0304 3.8846 C.ar 1 UNK 0.1283 20 O1 4.7500 -3.7832 4.7487 O.3 1 UNK -0.4879 21 C18 3.6928 -4.7398 4.8375 C.3 1 UNK 0.1273 22 C19 3.2411 -5.0769 3.4057 C.3 1 UNK 0.1478 23 O2 2.9569 -3.8468 2.7349 O.3 1 UNK -0.4833 24 C20 2.8384 -3.8353 1.3892 C.ar 1 UNK 0.1383 25 O3 9.1461 -2.7874 3.2827 O.3 1 UNK -0.4913 26 C21 9.1876 -1.8233 4.3366 C.3 1 UNK 0.0790 27 O4 8.9287 -4.6807 1.2920 O.3 1 UNK -0.4914 28 C22 8.7441 -5.6777 0.2850 C.3 1 UNK 0.0790 29 O5 1.3394 -1.7194 -1.0708 O.3 1 UNK -0.4838 30 H -0.9163 1.8096 0.0205 H 1 UNK 0.0535 31 H1 0.8709 1.8339 0.0036 H 1 UNK 0.0535 32 H2 -2.1152 -0.0911 0.0217 H 1 UNK 0.0275 33 H3 -1.3326 -1.3959 0.8809 H 1 UNK 0.0275 34 H4 -1.3493 -1.3865 -0.8662 H 1 UNK 0.0275 35 H5 2.0735 0.0098 -0.1199 H 1 UNK 0.0784 36 H6 0.5331 -1.8387 1.6975 H 1 UNK 0.0355 37 H7 2.0200 -1.1035 2.0499 H 1 UNK 0.0355 38 H8 2.5108 -3.8047 -2.4741 H 1 UNK 0.0654 39 H9 3.6784 -5.5905 -1.3630 H 1 UNK 0.0627 40 H10 4.5645 -6.7582 3.1640 H 1 UNK 0.0468 41 H11 6.6426 -5.9075 1.2736 H 1 UNK 0.0659 42 H12 7.0246 -2.5864 4.7618 H 1 UNK 0.0692 43 H13 2.8743 -4.3274 5.3897 H 1 UNK 0.0734 44 H14 4.0289 -5.6223 5.3406 H 1 UNK 0.0734 45 H15 2.3697 -5.6977 3.3908 H 1 UNK 0.0778 46 H16 10.1361 -1.3281 4.3299 H 1 UNK 0.0660 47 H17 9.0491 -2.3159 5.2763 H 1 UNK 0.0660 48 H18 8.4087 -1.1039 4.1928 H 1 UNK 0.0660 49 H19 9.6274 -5.7465 -0.3149 H 1 UNK 0.0660 50 H20 7.9128 -5.4104 -0.3334 H 1 UNK 0.0660 51 H21 8.5538 -6.6227 0.7494 H 1 UNK 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 FDBD02188 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.5480 -1.8623 0.4987 C.3 1 UNK -0.0645 2 C1 -4.0581 -1.5203 0.5638 C.3 1 UNK -0.0463 3 C2 -3.2494 -2.6346 -0.1035 C.3 1 UNK 0.0054 4 S -1.4830 -2.2291 -0.0264 S.3 1 UNK -0.0283 5 P -0.9795 -2.6714 1.9849 P.3 1 UNK 0.4426 6 O 0.4146 -2.2504 2.2485 O.2 1 UNK -0.2333 7 O1 -1.9748 -1.8813 2.9735 O.3 1 UNK -0.2914 8 C3 -2.0005 -0.4562 3.0761 C.3 1 UNK 0.0558 9 C4 -3.0252 -0.0394 4.1331 C.3 1 UNK -0.0410 10 O2 -1.1185 -4.2555 2.2370 O.3 1 UNK -0.4151 11 C5 -0.2392 -5.0081 1.5240 C.ar 1 UNK 0.1489 12 C6 1.0929 -5.0680 1.9059 C.ar 1 UNK -0.0169 13 C7 1.9850 -5.8337 1.1805 C.ar 1 UNK -0.0442 14 C8 1.5510 -6.5409 0.0733 C.ar 1 UNK 0.0195 15 C9 0.2233 -6.4828 -0.3103 C.ar 1 UNK -0.0258 16 C10 -0.6741 -5.7223 0.4161 C.ar 1 UNK 0.0841 17 Cl -2.3405 -5.6494 -0.0652 Cl 1 UNK -0.0797 18 Br 2.7750 -7.5880 -0.9174 Br 1 UNK -0.0502 19 H -6.1135 -1.0830 0.9654 H 1 UNK 0.0230 20 H1 -5.7246 -2.7859 1.0093 H 1 UNK 0.0230 21 H2 -5.8478 -1.9571 -0.5240 H 1 UNK 0.0230 22 H3 -3.7583 -1.4255 1.5865 H 1 UNK 0.0271 23 H4 -3.8815 -0.5967 0.0532 H 1 UNK 0.0271 24 H5 -3.5493 -2.7295 -1.1262 H 1 UNK 0.0382 25 H6 -3.4259 -3.5582 0.4071 H 1 UNK 0.0382 26 H7 -2.2721 -0.0354 2.1306 H 1 UNK 0.0563 27 H8 -1.0315 -0.1015 3.3593 H 1 UNK 0.0563 28 H9 -3.9941 -0.3942 3.8499 H 1 UNK 0.0252 29 H10 -3.0445 1.0277 4.2099 H 1 UNK 0.0252 30 H11 -2.7536 -0.4602 5.0786 H 1 UNK 0.0252 31 H12 1.4174 -4.5408 2.7316 H 1 UNK 0.0655 32 H13 2.9761 -5.8783 1.4647 H 1 UNK 0.0630 33 H14 -0.0975 -7.0074 -1.1391 H 1 UNK 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 FDBD01877 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.1107 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK -0.1063 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK 0.0123 11 C5 0.0303 -3.5469 -2.1054 C.3 1 UNK 0.0441 12 C6 0.0539 -4.9327 -1.6095 C.1 1 UNK 0.0633 13 N2 0.0721 -6.0022 -1.2269 N.1 1 UNK -0.1965 14 H 1.0042 1.8801 0.0026 H 1 UNK 0.0299 15 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0299 16 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0299 17 H3 0.0346 0.7812 4.5615 H 1 UNK 0.1517 18 H4 -0.8113 -1.6325 5.7595 H 1 UNK 0.0427 19 H5 0.9684 -1.6083 5.7426 H 1 UNK 0.0427 20 H6 0.0690 -0.3322 6.5976 H 1 UNK 0.0427 21 H7 0.9263 -2.7376 -0.3213 H 1 UNK 0.0390 22 H8 -0.8534 -2.7618 -0.3044 H 1 UNK 0.0390 23 H9 -0.8676 -3.3901 -2.7031 H 1 UNK 0.0426 24 H10 0.9122 -3.3659 -2.7200 H 1 UNK 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 FDBD01904 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0053 1.6734 -0.5968 C.3 1 UNK -0.0385 2 C1 -0.5774 0.2415 -0.4031 C.ar 1 UNK -0.0333 3 C2 -0.4706 -0.6007 -1.4920 C.ar 1 UNK -0.0152 4 C3 -0.0773 -1.9190 -1.3140 C.ar 1 UNK 0.1338 5 C4 0.2097 -2.3926 -0.0422 C.ar 1 UNK -0.0152 6 C5 0.1037 -1.5523 1.0482 C.ar 1 UNK -0.0333 7 C6 0.4151 -2.0673 2.4299 C.3 1 UNK -0.0385 8 C7 -0.2847 -0.2302 0.8705 C.ar 1 UNK 0.0137 9 S -0.4205 0.8434 2.2611 S.3 1 UNK -0.1281 10 C8 1.2403 1.5625 2.3851 C.3 1 UNK -0.0134 11 O 0.0267 -2.7480 -2.3874 O.3 1 UNK -0.4115 12 C9 1.1080 -2.5954 -3.1752 C.2 1 UNK 0.4053 13 O1 1.9827 -1.8122 -2.8615 O.2 1 UNK -0.2260 14 N 1.2203 -3.3112 -4.3116 N.am 1 UNK -0.2839 15 C10 2.3967 -3.1452 -5.1687 C.3 1 UNK 0.0032 16 H -0.1265 2.2954 -0.7666 H 1 UNK 0.0278 17 H1 -1.6700 1.7407 -1.4580 H 1 UNK 0.0278 18 H2 -1.5289 2.0198 0.2943 H 1 UNK 0.0278 19 H3 -0.6938 -0.2331 -2.4827 H 1 UNK 0.0657 20 H4 0.5159 -3.4192 0.0952 H 1 UNK 0.0657 21 H5 1.4727 -1.9142 2.6449 H 1 UNK 0.0278 22 H6 -0.1862 -1.5289 3.1624 H 1 UNK 0.0278 23 H7 0.1841 -3.1313 2.4816 H 1 UNK 0.0278 24 H8 1.9699 0.7675 2.5393 H 1 UNK 0.0344 25 H9 1.4745 2.0970 1.4645 H 1 UNK 0.0344 26 H10 1.2744 2.2551 3.2261 H 1 UNK 0.0344 27 H11 0.5221 -3.9364 -4.5620 H 1 UNK 0.1517 28 H12 3.2948 -3.4010 -4.6066 H 1 UNK 0.0427 29 H13 2.3109 -3.8015 -6.0347 H 1 UNK 0.0427 30 H14 2.4598 -2.1095 -5.5026 H 1 UNK 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 FDBD02202 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0446 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3224 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.2508 4 S -0.4225 -0.8290 -2.6821 S.2 1 UNK 0.0097 5 C1 2.2947 -0.1562 -1.5951 C.ar 1 UNK 0.0439 6 C2 3.4314 -0.5974 -0.9439 C.ar 1 UNK -0.0485 7 C3 4.6635 -0.0570 -1.2614 C.ar 1 UNK -0.0610 8 C4 4.7589 0.9244 -2.2303 C.ar 1 UNK -0.0617 9 C5 3.6222 1.3650 -2.8820 C.ar 1 UNK -0.0610 10 C6 2.3907 0.8215 -2.5676 C.ar 1 UNK -0.0485 11 O1 0.8692 -2.3876 -0.6903 O.3 1 UNK -0.4403 12 C7 1.1269 -3.2631 -1.6977 C.ar 1 UNK 0.1475 13 C8 2.3834 -3.2970 -2.2838 C.ar 1 UNK 0.0013 14 C9 2.6436 -4.1885 -3.3079 C.ar 1 UNK 0.0585 15 C10 1.6507 -5.0472 -3.7485 C.ar 1 UNK 0.0378 16 C11 0.3969 -5.0145 -3.1656 C.ar 1 UNK -0.0244 17 C12 0.1345 -4.1284 -2.1373 C.ar 1 UNK 0.0841 18 Cl -1.4393 -4.0883 -1.4058 Cl 1 UNK -0.0797 19 Br 2.0093 -6.2656 -5.1495 Br 1 UNK -0.0487 20 Cl1 4.2161 -4.2311 -4.0423 Cl 1 UNK -0.0823 21 H -0.5181 1.7698 0.8903 H 1 UNK 0.0528 22 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0528 23 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0528 24 H3 3.3602 -1.3302 -0.2207 H 1 UNK 0.0626 25 H4 5.5121 -0.3862 -0.7751 H 1 UNK 0.0618 26 H5 5.6787 1.3281 -2.4671 H 1 UNK 0.0618 27 H6 3.6930 2.0997 -3.6033 H 1 UNK 0.0618 28 H7 1.5430 1.1456 -3.0589 H 1 UNK 0.0626 29 H8 3.1236 -2.6572 -1.9557 H 1 UNK 0.0670 30 H9 -0.3433 -5.6520 -3.4985 H 1 UNK 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 FDBD02216 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4405 1.7962 -1.1048 C.3 1 UNK -0.0639 2 C1 -1.1979 0.3067 -0.8528 C.3 1 UNK -0.0400 3 C2 -2.5189 -0.4542 -0.9824 C.3 1 UNK 0.0145 4 N -2.2865 -1.8804 -0.7410 N.am 1 UNK -0.3004 5 C3 -2.3916 -2.4202 0.6168 C.3 1 UNK 0.0145 6 C4 -3.8300 -2.8726 0.8760 C.3 1 UNK -0.0400 7 C5 -3.9397 -3.4363 2.2941 C.3 1 UNK -0.0639 8 C6 -1.9762 -2.6959 -1.7683 C.2 1 UNK 0.2301 9 O -1.8893 -2.2490 -2.8924 O.2 1 UNK -0.2742 10 C7 -1.7372 -4.1630 -1.5200 C.3 1 UNK 0.0836 11 N1 -1.4182 -4.8289 -2.7900 N.3 1 UNK -0.2264 12 C8 0.0348 -4.9435 -2.9738 C.3 1 UNK 0.0047 13 C9 0.5291 -3.7965 -3.8575 C.3 1 UNK -0.0519 14 P -2.1587 -6.3374 -2.8827 P.3 1 UNK 0.2460 15 S -3.9801 -6.1578 -2.5323 S.2 1 UNK 0.0090 16 O1 -1.9536 -6.9460 -4.3591 O.3 1 UNK -0.3199 17 C10 -2.5541 -8.1702 -4.7866 C.3 1 UNK 0.0530 18 C11 -2.1557 -8.4548 -6.2361 C.3 1 UNK -0.0411 19 O2 -1.4984 -7.3269 -1.7978 O.3 1 UNK -0.3199 20 C12 -1.2343 -6.9376 -0.4485 C.3 1 UNK 0.0530 21 C13 -0.6078 -8.1110 0.3075 C.3 1 UNK -0.0411 22 H -0.5167 2.3284 -1.0142 H 1 UNK 0.0230 23 H1 -2.1396 2.1703 -0.3863 H 1 UNK 0.0230 24 H2 -1.8349 1.9316 -2.0902 H 1 UNK 0.0230 25 H3 -0.8035 0.1713 0.1326 H 1 UNK 0.0278 26 H4 -0.4988 -0.0674 -1.5713 H 1 UNK 0.0278 27 H5 -2.9133 -0.3189 -1.9678 H 1 UNK 0.0464 28 H6 -3.2180 -0.0801 -0.2640 H 1 UNK 0.0464 29 H7 -2.1231 -1.6629 1.3234 H 1 UNK 0.0464 30 H8 -1.7309 -3.2554 0.7206 H 1 UNK 0.0464 31 H9 -4.0985 -3.6299 0.1694 H 1 UNK 0.0278 32 H10 -4.4907 -2.0374 0.7721 H 1 UNK 0.0278 33 H11 -3.2790 -4.2715 2.3980 H 1 UNK 0.0230 34 H12 -4.9457 -3.7527 2.4753 H 1 UNK 0.0230 35 H13 -3.6712 -2.6790 3.0007 H 1 UNK 0.0230 36 H14 -2.6176 -4.6015 -1.0986 H 1 UNK 0.0526 37 H15 -0.9195 -4.2811 -0.8401 H 1 UNK 0.0526 38 H16 0.2624 -5.8782 -3.4422 H 1 UNK 0.0429 39 H17 0.5198 -4.8944 -2.0213 H 1 UNK 0.0429 40 H18 0.0441 -3.8456 -4.8100 H 1 UNK 0.0242 41 H19 1.5874 -3.8800 -3.9914 H 1 UNK 0.0242 42 H20 0.3015 -2.8618 -3.3891 H 1 UNK 0.0242 43 H21 -3.6188 -8.0879 -4.7189 H 1 UNK 0.0562 44 H22 -2.2177 -8.9701 -4.1606 H 1 UNK 0.0562 45 H23 -2.4921 -7.6549 -6.8621 H 1 UNK 0.0252 46 H24 -2.6053 -9.3715 -6.5562 H 1 UNK 0.0252 47 H25 -1.0910 -8.5371 -6.3038 H 1 UNK 0.0252 48 H26 -2.1503 -6.6552 0.0270 H 1 UNK 0.0562 49 H27 -0.5587 -6.1079 -0.4424 H 1 UNK 0.0562 50 H28 -1.2834 -8.9407 0.3014 H 1 UNK 0.0252 51 H29 -0.4100 -7.8195 1.3179 H 1 UNK 0.0252 52 H30 0.3082 -8.3934 -0.1680 H 1 UNK 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 FDBD02153 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0493 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0120 3 N 0.6878 -0.4765 -1.2033 N.pl3 1 UNK -0.3001 4 C2 2.1353 -0.7012 -1.1821 C.3 1 UNK 0.0120 5 C3 2.4212 -2.1448 -0.7635 C.3 1 UNK -0.0493 6 C4 -0.0319 -0.7106 -2.3620 C.ar 1 UNK 0.2211 7 N1 0.6038 -1.1428 -3.4412 N.ar 1 UNK -0.2194 8 C5 -0.0516 -1.3776 -4.5678 C.ar 1 UNK 0.0469 9 C6 0.6830 -1.8695 -5.7882 C.3 1 UNK -0.0221 10 C7 -1.4172 -1.1670 -4.6118 C.ar 1 UNK 0.0215 11 C8 -2.0576 -0.7121 -3.4603 C.ar 1 UNK 0.2268 12 N2 -1.3399 -0.5021 -2.3633 N.ar 1 UNK -0.1790 13 O -3.3947 -0.4919 -3.4591 O.3 1 UNK -0.4079 14 P -4.2694 -1.7758 -3.0364 P.3 1 UNK 0.3620 15 S -3.5066 -2.5814 -1.5391 S.2 1 UNK 0.0363 16 O1 -5.7713 -1.3112 -2.6893 O.3 1 UNK -0.3050 17 C9 -6.7011 -2.1418 -1.9910 C.3 1 UNK 0.0464 18 O2 -4.3012 -2.8282 -4.2544 O.3 1 UNK -0.3050 19 C10 -3.1885 -3.6573 -4.5959 C.3 1 UNK 0.0464 20 H -0.5195 1.8709 0.8907 H 1 UNK 0.0245 21 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0245 22 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0245 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0462 24 H4 0.5196 -0.3585 0.8689 H 1 UNK 0.0462 25 H5 2.5902 -0.0305 -0.4834 H 1 UNK 0.0462 26 H6 2.5377 -0.5265 -2.1580 H 1 UNK 0.0462 27 H7 2.0188 -2.3195 0.2124 H 1 UNK 0.0245 28 H8 3.4784 -2.3089 -0.7480 H 1 UNK 0.0245 29 H9 1.9663 -2.8155 -1.4622 H 1 UNK 0.0245 30 H10 1.7237 -1.9711 -5.5612 H 1 UNK 0.0293 31 H11 0.5589 -1.1676 -6.5862 H 1 UNK 0.0293 32 H12 0.2880 -2.8190 -6.0837 H 1 UNK 0.0293 33 H13 -1.9505 -1.3426 -5.4777 H 1 UNK 0.0689 34 H14 -7.6290 -1.6212 -1.8775 H 1 UNK 0.0529 35 H15 -6.3078 -2.3843 -1.0259 H 1 UNK 0.0529 36 H16 -6.8627 -3.0418 -2.5467 H 1 UNK 0.0529 37 H17 -3.4447 -4.2704 -5.4346 H 1 UNK 0.0529 38 H18 -2.9384 -4.2797 -3.7623 H 1 UNK 0.0529 39 H19 -2.3493 -3.0426 -4.8466 H 1 UNK 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 FDBD02205 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0991 1.3581 0.3890 C.3 1 UNK -0.0410 2 C1 0.1532 -0.1652 0.2571 C.3 1 UNK 0.0558 3 O 0.6832 -0.5139 -1.0233 O.3 1 UNK -0.2909 4 P 0.9894 -2.0326 -1.4616 P.3 1 UNK 0.4577 5 O1 1.7084 -2.7258 -0.3694 O.2 1 UNK -0.2322 6 N -0.4228 -2.8091 -1.7656 N.2 1 UNK -0.1642 7 C2 -0.8979 -3.6624 -0.8997 C.2 1 UNK 0.1382 8 S -0.4751 -4.1977 0.7338 S.3 1 UNK -0.0878 9 C3 -2.2323 -4.5971 0.9712 C.3 1 UNK 0.0527 10 S1 -2.2570 -4.7947 -0.8322 S.3 1 UNK -0.0878 11 O2 1.8997 -2.0348 -2.7895 O.3 1 UNK -0.2909 12 C4 2.5136 -3.2154 -3.3103 C.3 1 UNK 0.0558 13 C5 3.3028 -2.8652 -4.5734 C.3 1 UNK -0.0410 14 H -0.2978 1.6192 1.3478 H 1 UNK 0.0252 15 H1 -0.5286 1.7605 -0.3785 H 1 UNK 0.0252 16 H2 1.0858 1.7599 0.2899 H 1 UNK 0.0252 17 H3 -0.8335 -0.5670 0.3562 H 1 UNK 0.0563 18 H4 0.7809 -0.5676 1.0246 H 1 UNK 0.0563 19 H5 -2.8347 -3.7987 1.3514 H 1 UNK 0.0497 20 H6 -2.5756 -5.3513 1.6482 H 1 UNK 0.0497 21 H7 1.7581 -3.9343 -3.5496 H 1 UNK 0.0563 22 H8 3.1769 -3.6254 -2.5776 H 1 UNK 0.0563 23 H9 2.6396 -2.4552 -5.3061 H 1 UNK 0.0252 24 H10 3.7625 -3.7493 -4.9633 H 1 UNK 0.0252 25 H11 4.0583 -2.1462 -4.3341 H 1 UNK 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 FDBD02337 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0535 1.5156 0.0166 C.3 1 UNK -0.0541 2 C1 -0.0298 -0.0142 0.0030 C.3 1 UNK 0.0279 3 C2 -1.4626 -0.5505 -0.0132 C.3 1 UNK -0.0541 4 C3 0.7221 -0.5059 -1.2358 C.3 1 UNK 0.1122 5 N 0.9815 -1.9381 -1.1436 N.2 1 UNK -0.1150 6 C4 0.9813 -2.5980 -0.0317 C.cat 1 UNK 0.3875 7 N1 0.7130 -1.9996 1.1778 N.pl3 1 UNK -0.2362 8 C5 0.7006 -0.5304 1.2518 C.3 1 UNK 0.0661 9 N2 1.2584 -3.9458 -0.0591 N.pl3 1 UNK -0.1179 10 N3 1.5345 -4.5796 -1.2776 N.2 1 UNK -0.1207 11 C6 1.8997 -5.8416 -1.2938 C.2 1 UNK 0.0968 12 C7 2.0729 -6.5405 -2.5761 C.2 1 UNK -0.0330 13 C8 1.8575 -5.8880 -3.7321 C.2 1 UNK -0.0525 14 C9 2.0310 -6.5882 -5.0165 C.ar 1 UNK -0.0249 15 C10 2.4140 -7.9323 -5.0376 C.ar 1 UNK -0.0541 16 C11 2.5745 -8.5811 -6.2439 C.ar 1 UNK -0.0496 17 C12 2.3578 -7.9045 -7.4316 C.ar 1 UNK 0.0548 18 C13 1.9790 -6.5735 -7.4187 C.ar 1 UNK -0.0496 19 C14 1.8080 -5.9132 -6.2201 C.ar 1 UNK -0.0541 20 C15 2.5359 -8.6206 -8.7456 C.3 1 UNK 0.4174 21 F 1.3228 -9.2039 -9.1269 F 1 UNK -0.1659 22 F1 2.9416 -7.7064 -9.7237 F 1 UNK -0.1659 23 F2 3.5086 -9.6164 -8.6059 F 1 UNK -0.1659 24 C16 2.1353 -6.5551 -0.0296 C.2 1 UNK -0.0330 25 C17 2.4032 -7.8730 -0.0412 C.2 1 UNK -0.0525 26 C18 2.5269 -8.6106 1.2279 C.ar 1 UNK -0.0249 27 C19 2.3607 -7.9454 2.4460 C.ar 1 UNK -0.0541 28 C20 2.4780 -8.6427 3.6300 C.ar 1 UNK -0.0496 29 C21 2.7599 -9.9974 3.6142 C.ar 1 UNK 0.0548 30 C22 2.9262 -10.6628 2.4122 C.ar 1 UNK -0.0496 31 C23 2.8053 -9.9804 1.2199 C.ar 1 UNK -0.0541 32 C24 2.8869 -10.7519 4.9126 C.3 1 UNK 0.4174 33 F3 1.6352 -11.2537 5.2847 F 1 UNK -0.1659 34 F4 3.7848 -11.8124 4.7497 F 1 UNK -0.1659 35 F5 3.3588 -9.8901 5.9085 F 1 UNK -0.1659 36 H -0.5797 1.8565 0.8837 H 1 UNK 0.0237 37 H1 -0.5468 1.8725 -0.8633 H 1 UNK 0.0237 38 H2 0.9495 1.8877 0.0389 H 1 UNK 0.0237 39 H3 -1.9831 -0.2036 0.8549 H 1 UNK 0.0237 40 H4 -1.4430 -1.6203 -0.0136 H 1 UNK 0.0237 41 H5 -1.9637 -0.2027 -0.8923 H 1 UNK 0.0237 42 H6 1.6531 0.0159 -1.3123 H 1 UNK 0.0699 43 H7 0.1210 -0.3191 -2.1011 H 1 UNK 0.0699 44 H8 0.5328 -2.5440 1.9781 H 1 UNK 0.2445 45 H9 0.1855 -0.2129 2.1343 H 1 UNK 0.0639 46 H10 1.6982 -0.1455 1.2924 H 1 UNK 0.0639 47 H11 1.2626 -4.4646 0.7776 H 1 UNK 0.2779 48 H12 2.3598 -7.5317 -2.5888 H 1 UNK 0.0640 49 H13 1.5707 -4.8967 -3.7194 H 1 UNK 0.0624 50 H14 2.5763 -8.4379 -4.1527 H 1 UNK 0.0624 51 H15 2.8569 -9.5736 -6.2610 H 1 UNK 0.0623 52 H16 1.8241 -6.0738 -8.3083 H 1 UNK 0.0623 53 H17 1.5162 -4.9234 -6.2118 H 1 UNK 0.0624 54 H18 2.0951 -6.0445 0.8664 H 1 UNK 0.0640 55 H19 2.5221 -8.3675 -0.9392 H 1 UNK 0.0624 56 H20 2.1508 -6.9351 2.4593 H 1 UNK 0.0624 57 H21 2.3552 -8.1530 4.5301 H 1 UNK 0.0623 58 H22 3.1412 -11.6721 2.4081 H 1 UNK 0.0623 59 H23 2.9201 -10.4798 0.3241 H 1 UNK 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 FDBD01889 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1363 1.5176 -0.0519 C.3 1 UNK -0.0548 2 C1 0.0357 -0.0010 0.0194 C.3 1 UNK 0.0045 3 C2 0.8979 -0.3603 1.2311 C.3 1 UNK -0.0548 4 C3 -1.3366 -0.6638 0.1553 C.3 1 UNK -0.0548 5 C4 0.7074 -0.4901 -1.2379 C.2 1 UNK 0.0734 6 N 1.0896 0.3476 -2.1264 N.2 1 UNK -0.0807 7 O 0.8038 1.5264 -2.0151 O.3 1 UNK -0.2991 8 C5 1.2366 2.3544 -2.9844 C.2 1 UNK 0.4257 9 O1 1.8815 1.9149 -3.9159 O.2 1 UNK -0.2241 10 N1 0.9547 3.6709 -2.9216 N.am 1 UNK -0.2824 11 C6 1.4257 4.5720 -3.9764 C.3 1 UNK 0.0033 12 C7 0.9291 -1.9657 -1.4486 C.3 1 UNK 0.0355 13 S 1.7531 -2.2318 -3.0426 S.3 1 UNK -0.1581 14 C8 1.9304 -4.0357 -3.1142 C.3 1 UNK -0.0178 15 H 0.8414 1.9898 -0.1488 H 1 UNK 0.0238 16 H1 -0.7505 1.7736 -0.9152 H 1 UNK 0.0238 17 H2 -0.6221 1.8714 0.8574 H 1 UNK 0.0238 18 H3 0.4120 -0.0066 2.1405 H 1 UNK 0.0238 19 H4 1.0204 -1.4422 1.2819 H 1 UNK 0.0238 20 H5 1.8755 0.1119 1.1343 H 1 UNK 0.0238 21 H6 -1.9508 -0.4078 -0.7080 H 1 UNK 0.0238 22 H7 -1.2141 -1.7457 0.2061 H 1 UNK 0.0238 23 H8 -1.8225 -0.3101 1.0646 H 1 UNK 0.0238 24 H9 0.4400 4.0217 -2.1781 H 1 UNK 0.1517 25 H10 1.1035 5.5896 -3.7555 H 1 UNK 0.0427 26 H11 2.5141 4.5377 -4.0243 H 1 UNK 0.0427 27 H12 1.0098 4.2590 -4.9341 H 1 UNK 0.0427 28 H13 1.5546 -2.3574 -0.6464 H 1 UNK 0.0438 29 H14 -0.0311 -2.4815 -1.4454 H 1 UNK 0.0438 30 H15 2.4218 -4.3158 -4.0460 H 1 UNK 0.0341 31 H16 2.5308 -4.3756 -2.2703 H 1 UNK 0.0341 32 H17 0.9450 -4.4997 -3.0693 H 1 UNK 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 FDBD02296 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5951 -7.7126 -5.5946 C.3 1 UNK -0.0341 2 C1 -2.8008 -7.2257 -4.4100 C.ar 1 UNK 0.0256 3 C2 -2.8161 -7.9410 -3.2254 C.ar 1 UNK 0.1646 4 C3 -2.0850 -7.4934 -2.1358 C.ar 1 UNK 0.1680 5 C4 -1.3398 -6.3312 -2.2328 C.ar 1 UNK 0.0657 6 C5 -0.5451 -5.8446 -1.0485 C.3 1 UNK 0.1230 7 O 0.7891 -6.4157 -1.0933 O.3 1 UNK -0.4595 8 C6 1.6295 -6.0794 -0.1021 C.2 1 UNK 0.3116 9 O1 1.2624 -5.3327 0.7739 O.2 1 UNK -0.2505 10 C7 3.0309 -6.6333 -0.0820 C.3 1 UNK 0.0689 11 C8 3.5371 -7.2267 1.2343 C.3 1 UNK -0.0019 12 C9 2.5964 -7.2120 2.4115 C.2 1 UNK -0.0567 13 C10 3.0306 -7.5499 3.6021 C.2 1 UNK 0.1170 14 C11 2.0899 -7.5352 4.7794 C.3 1 UNK 0.4275 15 F 0.8192 -7.1310 4.3560 F 1 UNK -0.1651 16 F1 2.0115 -8.8191 5.3297 F 1 UNK -0.1651 17 F2 2.5656 -6.6421 5.7454 F 1 UNK -0.1651 18 Cl 4.6889 -8.0140 3.8219 Cl 1 UNK -0.0794 19 C12 3.1897 -8.1482 0.0624 C.3 1 UNK -0.0144 20 C13 1.9138 -8.9848 0.1757 C.3 1 UNK -0.0585 21 C14 4.3498 -8.8112 -0.6830 C.3 1 UNK -0.0585 22 C15 -1.3242 -5.6162 -3.4176 C.ar 1 UNK 0.1680 23 C16 -2.0515 -6.0664 -4.5087 C.ar 1 UNK 0.1646 24 F3 -2.0358 -5.3686 -5.6654 F 1 UNK -0.2021 25 F4 -0.5967 -4.4817 -3.5123 F 1 UNK -0.2020 26 F5 -2.1003 -8.1914 -0.9792 F 1 UNK -0.2020 27 F6 -3.5439 -9.0753 -3.1306 F 1 UNK -0.2021 28 H -3.4632 -7.0376 -6.4142 H 1 UNK 0.0279 29 H1 -4.6319 -7.7591 -5.3341 H 1 UNK 0.0279 30 H2 -3.2542 -8.6869 -5.8765 H 1 UNK 0.0279 31 H3 -1.0318 -6.1457 -0.1444 H 1 UNK 0.0750 32 H4 -0.4774 -4.7772 -1.0787 H 1 UNK 0.0750 33 H5 3.3921 -5.8964 -0.7686 H 1 UNK 0.0425 34 H6 4.3992 -7.0776 1.8504 H 1 UNK 0.0357 35 H7 1.6106 -6.9361 2.2809 H 1 UNK 0.0589 36 H8 1.1708 -8.4314 0.7112 H 1 UNK 0.0235 37 H9 2.1282 -9.8931 0.6991 H 1 UNK 0.0235 38 H10 1.5500 -9.2149 -0.8039 H 1 UNK 0.0235 39 H11 5.1870 -8.1452 -0.7045 H 1 UNK 0.0235 40 H12 4.0478 -9.0369 -1.6844 H 1 UNK 0.0235 41 H13 4.6259 -9.7151 -0.1814 H 1 UNK 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 FDBD01902 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3576 1.4442 0.4133 C.3 1 UNK -0.0647 2 C1 0.2697 -0.0793 0.3037 C.3 1 UNK -0.0492 3 C2 -1.1973 -0.4986 0.1898 C.3 1 UNK -0.0155 4 C3 -1.7803 0.0357 -1.1199 C.3 1 UNK -0.0583 5 C4 -1.2926 -2.0025 0.2055 C.ar 1 UNK -0.0021 6 C5 -0.6520 -2.7461 -0.7670 C.ar 1 UNK -0.0548 7 C6 -0.7394 -4.1257 -0.7535 C.ar 1 UNK -0.0613 8 C7 -1.4679 -4.7650 0.2329 C.ar 1 UNK -0.0583 9 C8 -2.1101 -4.0262 1.2073 C.ar 1 UNK -0.0189 10 C9 -2.0187 -2.6417 1.1995 C.ar 1 UNK 0.1366 11 O -2.6499 -1.9124 2.1574 O.3 1 UNK -0.4113 12 C10 -3.8839 -1.4582 1.8662 C.2 1 UNK 0.4054 13 O1 -4.3537 -1.6418 0.7607 O.2 1 UNK -0.2260 14 N -4.5977 -0.8000 2.8009 N.am 1 UNK -0.2839 15 C11 -5.9400 -0.3059 2.4842 C.3 1 UNK 0.0032 16 H 1.4028 1.7429 0.4944 H 1 UNK 0.0230 17 H1 -0.0822 1.8983 -0.4746 H 1 UNK 0.0230 18 H2 -0.1850 1.7767 1.2982 H 1 UNK 0.0230 19 H3 0.8124 -0.4119 -0.5812 H 1 UNK 0.0268 20 H4 0.7095 -0.5335 1.1916 H 1 UNK 0.0268 21 H5 -1.7582 -0.0903 1.0305 H 1 UNK 0.0347 22 H6 -1.7114 1.1235 -1.1313 H 1 UNK 0.0236 23 H7 -1.2194 -0.3726 -1.9606 H 1 UNK 0.0236 24 H8 -2.8254 -0.2630 -1.2011 H 1 UNK 0.0236 25 H9 -0.0827 -2.2490 -1.5386 H 1 UNK 0.0622 26 H10 -0.2382 -4.7051 -1.5148 H 1 UNK 0.0618 27 H11 -1.5350 -5.8429 0.2411 H 1 UNK 0.0619 28 H12 -2.6795 -4.5259 1.9770 H 1 UNK 0.0654 29 H13 -4.2226 -0.6534 3.6834 H 1 UNK 0.1517 30 H14 -6.3577 0.1960 3.3569 H 1 UNK 0.0427 31 H15 -5.8816 0.3976 1.6537 H 1 UNK 0.0427 32 H16 -6.5793 -1.1438 2.2063 H 1 UNK 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 FDBD02065 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0029 1.6634 -0.2939 C.3 1 UNK 0.0489 2 O -0.1331 0.2409 -0.2950 O.3 1 UNK -0.2803 3 P 0.5027 -0.6998 -1.4365 P.3 1 UNK 0.5338 4 O1 0.2907 -2.1204 -1.0797 O.2 1 UNK -0.2152 5 O2 -0.2093 -0.3886 -2.8466 O.3 1 UNK -0.2803 6 C1 -1.5922 -0.6494 -3.0944 C.3 1 UNK 0.0489 7 O3 2.0812 -0.4063 -1.5560 O.3 1 UNK -0.3842 8 C2 2.7278 -1.2134 -2.4351 C.ar 1 UNK 0.2446 9 C3 3.3665 -2.3590 -1.9757 C.ar 1 UNK 0.1042 10 C4 4.0229 -3.1746 -2.8824 C.ar 1 UNK -0.0169 11 C5 4.0169 -2.8133 -4.2231 C.ar 1 UNK 0.0793 12 C6 3.3606 -1.6587 -4.6092 C.ar 1 UNK 0.1513 13 Cl 3.3477 -1.1988 -6.2831 Cl 1 UNK -0.0603 14 N 2.7391 -0.9046 -3.7208 N.ar 1 UNK -0.1982 15 Cl1 4.8247 -3.7995 -5.4015 Cl 1 UNK -0.0804 16 Cl2 3.3424 -2.7622 -0.2873 Cl 1 UNK -0.0780 17 H -0.5005 2.0692 0.5587 H 1 UNK 0.0530 18 H1 -0.4292 2.0637 -1.1872 H 1 UNK 0.0530 19 H2 1.0402 1.9225 -0.2524 H 1 UNK 0.0530 20 H3 -1.8354 -0.3624 -4.0961 H 1 UNK 0.0530 21 H4 -2.1898 -0.0875 -2.4074 H 1 UNK 0.0530 22 H5 -1.7870 -1.6936 -2.9653 H 1 UNK 0.0530 23 H6 4.5054 -4.0312 -2.5688 H 1 UNK 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 FDBD02077 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9121 0.8627 0.6367 C.3 1 UNK -0.0648 2 C1 -0.6540 -0.6403 0.5135 C.3 1 UNK -0.0476 3 C2 0.0600 -0.9285 -0.8086 C.3 1 UNK 0.0243 4 C3 0.3142 -2.4089 -0.9300 C.2 1 UNK 0.2205 5 O -0.0408 -3.1597 -0.0460 O.2 1 UNK -0.2752 6 N 0.9361 -2.8987 -2.0208 N.am 1 UNK -0.2598 7 C4 1.1832 -4.3379 -2.1388 C.3 1 UNK 0.0741 8 S 2.7259 -4.7587 -1.2822 S.3 1 UNK -0.0543 9 P 2.7766 -6.8747 -1.4031 P.3 1 UNK 0.2301 10 S1 1.1907 -7.5741 -0.7184 S.2 1 UNK 0.0032 11 O1 2.9397 -7.3206 -2.9414 O.3 1 UNK -0.3267 12 C5 2.1874 -6.7345 -4.0056 C.3 1 UNK 0.0441 13 O2 4.0219 -7.4314 -0.5479 O.3 1 UNK -0.3267 14 C6 4.0258 -7.4797 0.8802 C.3 1 UNK 0.0441 15 C7 1.3458 -2.0323 -3.0410 C.ar 1 UNK 0.0554 16 C8 2.6127 -1.4651 -3.0053 C.ar 1 UNK -0.0388 17 C9 3.0143 -0.6110 -4.0136 C.ar 1 UNK -0.0599 18 C10 2.1563 -0.3196 -5.0583 C.ar 1 UNK -0.0603 19 C11 0.8940 -0.8822 -5.0977 C.ar 1 UNK -0.0416 20 C12 0.4877 -1.7423 -4.0948 C.ar 1 UNK 0.0624 21 Cl -1.0971 -2.4491 -4.1449 Cl 1 UNK -0.0816 22 H -1.4114 1.0642 1.5613 H 1 UNK 0.0230 23 H1 -1.5253 1.1872 -0.1779 H 1 UNK 0.0230 24 H2 0.0199 1.3878 0.6128 H 1 UNK 0.0230 25 H3 -1.5860 -1.1654 0.5374 H 1 UNK 0.0267 26 H4 -0.0408 -0.9648 1.3281 H 1 UNK 0.0267 27 H5 0.9920 -0.4035 -0.8324 H 1 UNK 0.0358 28 H6 -0.5532 -0.6040 -1.6232 H 1 UNK 0.0358 29 H7 1.2656 -4.6021 -3.1724 H 1 UNK 0.0588 30 H8 0.3713 -4.8766 -1.6967 H 1 UNK 0.0588 31 H9 2.4664 -7.1901 -4.9327 H 1 UNK 0.0528 32 H10 2.3894 -5.6846 -4.0491 H 1 UNK 0.0528 33 H11 1.1431 -6.8899 -3.8319 H 1 UNK 0.0528 34 H12 4.9554 -7.8855 1.2208 H 1 UNK 0.0528 35 H13 3.2212 -8.0987 1.2183 H 1 UNK 0.0528 36 H14 3.9038 -6.4911 1.2708 H 1 UNK 0.0528 37 H15 3.2537 -1.6816 -2.2260 H 1 UNK 0.0637 38 H16 3.9560 -0.1896 -3.9874 H 1 UNK 0.0618 39 H17 2.4589 0.3192 -5.8102 H 1 UNK 0.0618 40 H18 0.2545 -0.6598 -5.8766 H 1 UNK 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 FDBD02094 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.7327 1.6885 0.5187 C.3 1 UNK -0.0411 2 C1 0.5198 0.2007 0.2324 C.3 1 UNK 0.0525 3 O 0.8065 -0.5567 1.4097 O.3 1 UNK -0.3236 4 P 0.8370 -2.1663 1.4310 P.3 1 UNK 0.2292 5 S 1.7694 -2.7897 -0.0571 S.2 1 UNK 0.0032 6 O1 1.5688 -2.6715 2.7732 O.3 1 UNK -0.3236 7 C2 2.0326 -4.0115 2.9495 C.3 1 UNK 0.0525 8 C3 2.6759 -4.1510 4.3307 C.3 1 UNK -0.0411 9 S1 -1.1472 -2.9114 1.3848 S.3 1 UNK -0.0731 10 C4 -1.7198 -2.4448 -0.2720 C.3 1 UNK 0.0112 11 C5 -1.1080 -3.3899 -1.3080 C.3 1 UNK 0.0031 12 S2 -1.6806 -2.9233 -2.9648 S.3 1 UNK -0.1602 13 C6 -0.8624 -4.1371 -4.0362 C.3 1 UNK -0.0091 14 C7 -1.2499 -3.8747 -5.4929 C.3 1 UNK -0.0562 15 H 0.5180 2.2556 -0.3629 H 1 UNK 0.0252 16 H1 1.7488 1.8537 0.8105 H 1 UNK 0.0252 17 H2 0.0802 1.9966 1.3087 H 1 UNK 0.0252 18 H3 1.1723 -0.1074 -0.5576 H 1 UNK 0.0561 19 H4 -0.4963 0.0355 -0.0594 H 1 UNK 0.0561 20 H5 2.7553 -4.2410 2.1946 H 1 UNK 0.0561 21 H6 1.2073 -4.6879 2.8705 H 1 UNK 0.0561 22 H7 3.5012 -3.4746 4.4097 H 1 UNK 0.0252 23 H8 3.0232 -5.1544 4.4627 H 1 UNK 0.0252 24 H9 1.9532 -3.9215 5.0856 H 1 UNK 0.0252 25 H10 -1.4184 -1.4402 -0.4837 H 1 UNK 0.0389 26 H11 -2.7868 -2.5132 -0.3130 H 1 UNK 0.0389 27 H12 -1.4094 -4.3945 -1.0963 H 1 UNK 0.0384 28 H13 -0.0410 -3.3215 -1.2670 H 1 UNK 0.0384 29 H14 -1.1698 -5.1234 -3.7575 H 1 UNK 0.0374 30 H15 0.1986 -4.0503 -3.9282 H 1 UNK 0.0374 31 H16 -2.3109 -3.9615 -5.6009 H 1 UNK 0.0238 32 H17 -0.7673 -4.5907 -6.1249 H 1 UNK 0.0238 33 H18 -0.9425 -2.8884 -5.7716 H 1 UNK 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 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N.pl3 1 UNK 0.0565 18 O3 1.5003 0.4930 -6.3275 O.2 1 UNK -0.1261 19 O4 3.0672 -0.5905 -7.2338 O.2 1 UNK -0.1261 20 H -0.5196 1.8709 0.8907 H 1 UNK 0.0265 21 H1 -0.5362 1.8803 -0.8564 H 1 UNK 0.0265 22 H2 1.9342 1.7008 0.8664 H 1 UNK 0.0265 23 H3 1.4023 3.1252 0.0056 H 1 UNK 0.0265 24 H4 3.1366 1.9323 -1.2668 H 1 UNK 0.0271 25 H5 1.6152 1.9163 -2.1260 H 1 UNK 0.0271 26 H6 2.6711 -0.3223 -0.4007 H 1 UNK 0.0350 27 H7 0.7327 -1.5674 -1.2627 H 1 UNK 0.0271 28 H8 0.2007 -0.1431 -2.1237 H 1 UNK 0.0271 29 H9 -1.0017 -0.3745 0.0096 H 1 UNK 0.0265 30 H10 0.5197 -0.3585 0.8688 H 1 UNK 0.0265 31 H11 1.5289 0.4706 -3.8398 H 1 UNK 0.0644 32 H12 4.6345 -1.6783 -5.6364 H 1 UNK 0.0664 33 H13 4.0426 -1.2653 -0.3971 H 1 UNK 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 FDBD02268 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.4623 -0.4426 1.8965 C.3 1 UNK -0.0616 2 C1 -2.8452 -1.8287 1.6999 C.3 1 UNK -0.0297 3 C2 -1.6359 -1.9844 2.6242 C.3 1 UNK -0.0616 4 C3 -3.8838 -2.9014 2.0339 C.3 1 UNK 0.0838 5 C4 -5.0749 -2.7481 1.1235 C.ar 1 UNK -0.0334 6 C5 -4.9168 -2.8575 -0.2455 C.ar 1 UNK -0.0564 7 C6 -6.0088 -2.7169 -1.0810 C.ar 1 UNK -0.0431 8 C7 -7.2604 -2.4668 -0.5469 C.ar 1 UNK 0.0410 9 C8 -7.4180 -2.3574 0.8232 C.ar 1 UNK -0.0431 10 C9 -6.3261 -2.5038 1.6580 C.ar 1 UNK -0.0564 11 Cl -8.6324 -2.2896 -1.5957 Cl 1 UNK -0.0835 12 C10 -3.2759 -4.2667 1.8402 C.2 1 UNK 0.3164 13 O -3.7602 -5.0363 1.0445 O.2 1 UNK -0.2501 14 O1 -2.1965 -4.6278 2.5516 O.3 1 UNK -0.4410 15 C11 -1.6645 -5.9577 2.3131 C.3 1 UNK 0.2129 16 C12 -2.3096 -6.9152 3.2261 C.1 1 UNK 0.1123 17 N -2.8074 -7.6542 3.9308 N.1 1 UNK -0.1923 18 C13 -0.1773 -5.9549 2.5568 C.ar 1 UNK 0.0103 19 C14 0.3467 -5.2470 3.6230 C.ar 1 UNK -0.0538 20 C15 1.7105 -5.2428 3.8497 C.ar 1 UNK -0.0579 21 C16 2.5536 -5.9458 3.0108 C.ar 1 UNK -0.0193 22 C17 2.0305 -6.6568 1.9405 C.ar 1 UNK 0.1288 23 C18 0.6606 -6.6640 1.7185 C.ar 1 UNK -0.0116 24 O2 2.8575 -7.3490 1.1139 O.3 1 UNK -0.4560 25 C19 2.3147 -7.9410 0.0178 C.ar 1 UNK 0.1284 26 C20 2.2118 -7.2366 -1.1733 C.ar 1 UNK -0.0193 27 C21 1.6595 -7.8407 -2.2860 C.ar 1 UNK -0.0583 28 C22 1.2091 -9.1460 -2.2136 C.ar 1 UNK -0.0615 29 C23 1.3102 -9.8500 -1.0279 C.ar 1 UNK -0.0583 30 C24 1.8677 -9.2528 0.0860 C.ar 1 UNK -0.0193 31 H -2.7360 0.3076 1.6629 H 1 UNK 0.0233 32 H1 -3.7745 -0.3322 2.9140 H 1 UNK 0.0233 33 H2 -4.3080 -0.3338 1.2501 H 1 UNK 0.0233 34 H3 -2.5330 -1.9390 0.6824 H 1 UNK 0.0306 35 H4 -1.9481 -1.8741 3.6417 H 1 UNK 0.0233 36 H5 -0.9095 -1.2342 2.3907 H 1 UNK 0.0233 37 H6 -1.2043 -2.9538 2.4867 H 1 UNK 0.0233 38 H7 -4.1960 -2.7911 3.0514 H 1 UNK 0.0465 39 H8 -3.9832 -3.0442 -0.6437 H 1 UNK 0.0621 40 H9 -5.8906 -2.7984 -2.1030 H 1 UNK 0.0632 41 H10 -8.3506 -2.1665 1.2219 H 1 UNK 0.0632 42 H11 -6.4450 -2.4307 2.6805 H 1 UNK 0.0621 43 H12 -1.8595 -6.2436 1.3006 H 1 UNK 0.0948 44 H13 -0.2814 -4.7209 4.2505 H 1 UNK 0.0622 45 H14 2.0991 -4.7141 4.6462 H 1 UNK 0.0619 46 H15 3.5716 -5.9420 3.1802 H 1 UNK 0.0654 47 H16 0.2683 -7.1987 0.9278 H 1 UNK 0.0658 48 H17 2.5476 -6.2623 -1.2278 H 1 UNK 0.0654 49 H18 1.5830 -7.3173 -3.1721 H 1 UNK 0.0619 50 H19 0.7968 -9.5955 -3.0460 H 1 UNK 0.0618 51 H20 0.9689 -10.8225 -0.9750 H 1 UNK 0.0619 52 H21 1.9517 -9.7818 0.9681 H 1 UNK 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 FDBD02219 25 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3376 1.0825 0.0591 C.3 1 UNK -0.0057 2 N 0.0243 -0.3418 -0.1173 N.3 1 UNK -0.2492 3 C1 0.8800 -1.1785 0.7346 C.3 1 UNK -0.0057 4 P -1.6042 -0.6428 0.1828 P.3 1 UNK 0.2056 5 O -1.8316 -2.1036 0.2504 O.2 1 UNK -0.2901 6 N1 -1.2994 0.0777 2.4597 N.2 1 UNK -0.3490 7 N2 -0.5655 0.1116 3.3104 N.2 1 UNK -0.5113 8 N3 -2.5337 0.0129 -1.0576 N.3 1 UNK -0.2492 9 C2 -2.7752 1.4446 -0.8341 C.3 1 UNK -0.0057 10 C3 -1.9046 -0.2171 -2.3649 C.3 1 UNK -0.0057 11 H 1.3766 1.2461 -0.1372 H 1 UNK 0.0395 12 H1 0.1141 1.3751 1.0637 H 1 UNK 0.0395 13 H2 -0.2497 1.6637 -0.6207 H 1 UNK 0.0395 14 H3 1.9077 -0.9678 0.5242 H 1 UNK 0.0395 15 H4 0.6798 -2.2108 0.5368 H 1 UNK 0.0395 16 H5 0.6757 -0.9663 1.7633 H 1 UNK 0.0395 17 H6 -1.3021 0.1172 1.2944 H 1 UNK 0.1320 18 H7 -1.2170 0.7139 1.7129 H 1 UNK 0.4302 19 H8 -2.0245 -0.5882 2.4614 H 1 UNK 0.4302 20 H9 -3.2330 1.5839 0.1229 H 1 UNK 0.0395 21 H10 -3.4237 1.8204 -1.5977 H 1 UNK 0.0395 22 H11 -1.8449 1.9723 -0.8647 H 1 UNK 0.0395 23 H12 -1.7401 -1.2654 -2.5020 H 1 UNK 0.0395 24 H13 -0.9683 0.2992 -2.4059 H 1 UNK 0.0395 25 H14 -2.5471 0.1474 -3.1390 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 8 1 6 6 7 2 7 8 9 1 8 8 10 1 9 1 11 1 10 1 12 1 11 1 13 1 12 3 14 1 13 3 15 1 14 3 16 1 15 4 17 1 16 6 18 1 17 6 19 1 18 9 20 1 19 9 21 1 20 9 22 1 21 10 23 1 22 10 24 1 23 10 25 1 @MOLECULE FDBD02087 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6058 0.1644 -1.3684 C.3 1 UNK 0.0465 2 O -0.1549 0.0303 -0.1661 O.3 1 UNK -0.3035 3 P -1.5318 -0.8005 -0.0877 P.3 1 UNK 0.3907 4 O1 -2.5046 -0.2351 -1.0491 O.2 1 UNK -0.2458 5 O2 -1.2496 -2.3427 -0.4540 O.3 1 UNK -0.3035 6 C1 -2.2883 -3.3167 -0.5741 C.3 1 UNK 0.0465 7 S -2.3228 -0.6737 1.8751 S.3 1 UNK -0.0403 8 C2 -2.4079 1.1148 2.1660 C.3 1 UNK 0.0136 9 C3 -3.5972 1.6998 1.4016 C.3 1 UNK 0.0030 10 S1 -3.6823 3.4883 1.6925 S.3 1 UNK -0.1633 11 C4 -5.1293 3.9913 0.7210 C.3 1 UNK -0.0181 12 H 1.4756 0.7571 -1.1759 H 1 UNK 0.0529 13 H1 0.0082 0.6408 -2.1173 H 1 UNK 0.0529 14 H2 0.9032 -0.8042 -1.7122 H 1 UNK 0.0529 15 H3 -1.8606 -4.2655 -0.8227 H 1 UNK 0.0529 16 H4 -2.9687 -3.0194 -1.3445 H 1 UNK 0.0529 17 H5 -2.8134 -3.3946 0.3549 H 1 UNK 0.0529 18 H6 -1.5039 1.5749 1.8255 H 1 UNK 0.0390 19 H7 -2.5304 1.3005 3.2126 H 1 UNK 0.0390 20 H8 -4.5012 1.2397 1.7421 H 1 UNK 0.0384 21 H9 -3.4747 1.5141 0.3550 H 1 UNK 0.0384 22 H10 -5.2766 5.0464 0.8207 H 1 UNK 0.0340 23 H11 -5.9957 3.4749 1.0781 H 1 UNK 0.0340 24 H12 -4.9691 3.7493 -0.3089 H 1 UNK 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 FDBD02104 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0368 1.6852 -0.8955 C.3 1 UNK -0.0411 2 C1 -0.0653 0.1954 -0.5622 C.3 1 UNK 0.0525 3 O 0.8308 -0.5418 -1.3964 O.3 1 UNK -0.3236 4 P 0.8760 -2.1508 -1.4280 P.3 1 UNK 0.2292 5 S -0.8621 -2.8200 -1.4898 S.2 1 UNK 0.0032 6 O1 1.6858 -2.6394 -2.7310 O.3 1 UNK -0.3236 7 C2 1.6418 -3.9827 -3.2163 C.3 1 UNK 0.0525 8 C3 2.5200 -4.1035 -4.4633 C.3 1 UNK -0.0411 9 S1 1.8466 -2.8649 0.3162 S.3 1 UNK -0.0730 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK 0.0136 11 C5 -0.4925 -3.3977 1.6302 C.3 1 UNK 0.0328 12 S2 -1.6525 -2.9554 2.9528 S.O 1 UNK 0.0227 13 O2 -2.1931 -1.6663 2.6972 O.2 1 UNK -0.2572 14 C6 -2.9585 -4.2030 2.7841 C.3 1 UNK 0.0206 15 C7 -4.0327 -3.9638 3.8470 C.3 1 UNK -0.0539 16 H -0.6341 2.2372 -0.2709 H 1 UNK 0.0252 17 H1 -0.2228 1.8397 -1.9220 H 1 UNK 0.0252 18 H2 1.0387 2.0206 -0.7267 H 1 UNK 0.0252 19 H3 -1.0672 -0.1400 -0.7310 H 1 UNK 0.0561 20 H4 0.1943 0.0409 0.4643 H 1 UNK 0.0561 21 H5 0.6331 -4.2395 -3.4642 H 1 UNK 0.0561 22 H6 2.0034 -4.6473 -2.4597 H 1 UNK 0.0561 23 H7 2.1584 -3.4389 -5.2199 H 1 UNK 0.0252 24 H8 2.4870 -5.1094 -4.8267 H 1 UNK 0.0252 25 H9 3.5287 -3.8467 -4.2154 H 1 UNK 0.0252 26 H10 0.3275 -1.4272 1.4801 H 1 UNK 0.0390 27 H11 1.1860 -2.4752 2.5836 H 1 UNK 0.0390 28 H12 -0.1334 -4.3931 1.7889 H 1 UNK 0.0409 29 H13 -0.9919 -3.3451 0.6854 H 1 UNK 0.0409 30 H14 -2.5388 -5.1786 2.9144 H 1 UNK 0.0398 31 H15 -3.3973 -4.1306 1.8109 H 1 UNK 0.0398 32 H16 -3.5939 -4.0362 4.8202 H 1 UNK 0.0238 33 H17 -4.8030 -4.6997 3.7475 H 1 UNK 0.0238 34 H18 -4.4524 -2.9882 3.7167 H 1 UNK 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 FDBD02154 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0488 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0197 3 N 0.6878 -0.4765 -1.2033 N.am 1 UNK -0.2407 4 C2 2.0195 -0.6832 -1.1838 C.2 1 UNK 0.2188 5 O 2.5871 -1.0743 -2.1815 O.2 1 UNK -0.2755 6 C3 2.8031 -0.4283 0.0780 C.3 1 UNK 0.0128 7 C4 -0.0346 -0.7115 -2.3665 C.ar 1 UNK 0.2275 8 N1 0.6008 -1.1434 -3.4448 N.ar 1 UNK -0.2191 9 C5 -0.0541 -1.3784 -4.5716 C.ar 1 UNK 0.0469 10 C6 0.6810 -1.8703 -5.7917 C.3 1 UNK -0.0221 11 C7 -1.4197 -1.1678 -4.6158 C.ar 1 UNK 0.0215 12 C8 -2.0600 -0.7129 -3.4642 C.ar 1 UNK 0.2268 13 N2 -1.3419 -0.5031 -2.3674 N.ar 1 UNK -0.1787 14 O1 -3.3971 -0.4926 -3.4627 O.3 1 UNK -0.4079 15 P -4.2717 -1.7764 -3.0398 P.3 1 UNK 0.3625 16 S -3.6271 -3.2855 -3.9229 S.2 1 UNK 0.0363 17 O2 -4.1641 -1.9987 -1.4488 O.3 1 UNK -0.3020 18 C9 -4.5592 -3.2112 -0.8039 C.3 1 UNK 0.0548 19 C10 -4.3261 -3.0865 0.7031 C.3 1 UNK -0.0410 20 O3 -5.8110 -1.5342 -3.4449 O.3 1 UNK -0.3020 21 C11 -6.7778 -2.5854 -3.4929 C.3 1 UNK 0.0548 22 C12 -8.1335 -2.0126 -3.9113 C.3 1 UNK -0.0410 23 H -0.5195 1.8709 0.8907 H 1 UNK 0.0245 24 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0245 25 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0245 26 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0467 27 H4 0.5196 -0.3585 0.8689 H 1 UNK 0.0467 28 H5 2.1404 -0.0908 0.8473 H 1 UNK 0.0323 29 H6 3.5446 0.3204 -0.1078 H 1 UNK 0.0323 30 H7 3.2806 -1.3335 0.3903 H 1 UNK 0.0323 31 H8 1.7216 -1.9718 -5.5643 H 1 UNK 0.0293 32 H9 0.5571 -1.1685 -6.5898 H 1 UNK 0.0293 33 H10 0.2862 -2.8199 -6.0873 H 1 UNK 0.0293 34 H11 -1.9530 -1.3434 -5.4817 H 1 UNK 0.0689 35 H12 -3.9801 -4.0247 -1.1883 H 1 UNK 0.0562 36 H13 -5.5970 -3.3927 -0.9905 H 1 UNK 0.0562 37 H14 -3.2882 -2.9050 0.8897 H 1 UNK 0.0252 38 H15 -4.6218 -3.9943 1.1861 H 1 UNK 0.0252 39 H16 -4.9052 -2.2730 1.0875 H 1 UNK 0.0252 40 H17 -6.8638 -3.0354 -2.5259 H 1 UNK 0.0562 41 H18 -6.4677 -3.3231 -4.2032 H 1 UNK 0.0562 42 H19 -8.4436 -1.2749 -3.2010 H 1 UNK 0.0252 43 H20 -8.8575 -2.7997 -3.9472 H 1 UNK 0.0252 44 H21 -8.0475 -1.5627 -4.8783 H 1 UNK 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 FDBD02100 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0349 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0057 3 C2 0.0223 -0.6829 1.1634 C.2 1 UNK 0.0984 4 O 0.0243 -0.0153 2.3343 O.2 1 UNK -0.4336 5 P 0.0491 -0.8994 3.6797 P.3 1 UNK 0.3603 6 S -1.1758 -2.2955 3.5282 S.2 1 UNK 0.0363 7 O1 1.5258 -1.5024 3.8985 O.3 1 UNK -0.3051 8 C3 1.8047 -2.5662 4.8108 C.3 1 UNK 0.0464 9 O2 -0.3445 0.0259 4.9371 O.3 1 UNK -0.3051 10 C4 -0.7149 -0.5074 6.2101 C.3 1 UNK 0.0464 11 C5 -0.0000 -0.7052 -1.2277 C.2 1 UNK 0.0223 12 O3 0.0165 -1.9217 -1.2344 O.co2 1 UNK -0.8006 13 O4 -0.0203 -0.0244 -2.3925 O.2 1 UNK -0.5150 14 C6 -0.0212 -0.7961 -3.5951 C.3 1 UNK 0.0765 15 H -0.0136 1.8540 1.0210 H 1 UNK 0.0279 16 H1 -0.9016 1.8502 -0.4838 H 1 UNK 0.0279 17 H2 0.8455 1.8741 -0.5004 H 1 UNK 0.0279 18 H3 0.0363 -1.7148 1.1578 H 1 UNK 0.1031 19 H4 2.8497 -2.7945 4.7837 H 1 UNK 0.0529 20 H5 1.2429 -3.4327 4.5307 H 1 UNK 0.0529 21 H6 1.5303 -2.2680 5.8011 H 1 UNK 0.0529 22 H7 -0.9316 0.2952 6.8837 H 1 UNK 0.0529 23 H8 0.0917 -1.0924 6.6001 H 1 UNK 0.0529 24 H9 -1.5821 -1.1244 6.0997 H 1 UNK 0.0529 25 H10 -0.0381 -0.1398 -4.4400 H 1 UNK 0.0659 26 H11 -0.8866 -1.4251 -3.6146 H 1 UNK 0.0659 27 H12 0.8605 -1.4013 -3.6312 H 1 UNK 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 FDBD02236 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5040 -7.1701 -3.2828 C.2 1 UNK -0.1023 2 C1 2.5142 -7.3085 -1.9801 C.2 1 UNK -0.0867 3 C2 3.4701 -6.4976 -1.1437 C.3 1 UNK -0.0064 4 C3 2.6997 -5.7380 -0.0946 C.2 1 UNK 0.0013 5 C4 2.5187 -6.1692 1.1454 C.2 1 UNK -0.0255 6 C5 3.0507 -7.4704 1.6885 C.3 1 UNK -0.0397 7 C6 1.7063 -5.1755 1.9374 C.3 1 UNK 0.1315 8 C7 1.4013 -4.0230 0.9643 C.3 1 UNK 0.0512 9 C8 2.0731 -4.4412 -0.3261 C.2 1 UNK 0.1634 10 O 2.0821 -3.8156 -1.3656 O.2 1 UNK -0.2922 11 O1 0.4712 -5.7872 2.3941 O.3 1 UNK -0.4562 12 C9 -0.0440 -5.3325 3.5472 C.2 1 UNK 0.3119 13 O2 0.5184 -4.4525 4.1547 O.2 1 UNK -0.2505 14 C10 -1.3240 -5.9195 4.0839 C.3 1 UNK 0.0688 15 C11 -1.5336 -5.8906 5.5992 C.3 1 UNK -0.0033 16 C12 -2.9386 -5.6841 6.1035 C.2 1 UNK -0.0809 17 C13 -3.1534 -5.4824 7.3800 C.2 1 UNK -0.0793 18 C14 -1.9954 -5.4568 8.3441 C.3 1 UNK -0.0440 19 C15 -4.5584 -5.2759 7.8842 C.3 1 UNK -0.0440 20 C16 -1.2225 -7.2133 4.8944 C.3 1 UNK -0.0144 21 C17 -2.3618 -8.2250 4.7559 C.3 1 UNK -0.0585 22 C18 0.1708 -7.8118 5.0983 C.3 1 UNK -0.0585 23 H 1.8494 -7.7254 -3.8556 H 1 UNK 0.0532 24 H1 3.1506 -6.5057 -3.7362 H 1 UNK 0.0532 25 H2 1.8676 -7.9729 -1.5267 H 1 UNK 0.0570 26 H3 3.9951 -5.8073 -1.7704 H 1 UNK 0.0356 27 H4 4.1708 -7.1515 -0.6680 H 1 UNK 0.0356 28 H5 3.5909 -7.9832 0.9203 H 1 UNK 0.0276 29 H6 2.2350 -8.0794 2.0182 H 1 UNK 0.0276 30 H7 3.7039 -7.2725 2.5126 H 1 UNK 0.0276 31 H8 2.2315 -4.8345 2.8051 H 1 UNK 0.0786 32 H9 1.8113 -3.1028 1.3250 H 1 UNK 0.0385 33 H10 0.3516 -3.8538 0.8445 H 1 UNK 0.0385 34 H11 -1.8919 -5.6007 3.2350 H 1 UNK 0.0425 35 H12 -1.1018 -5.3466 6.4132 H 1 UNK 0.0356 36 H13 -3.7316 -5.7016 5.4433 H 1 UNK 0.0575 37 H14 -1.0828 -5.6203 7.8099 H 1 UNK 0.0274 38 H15 -2.1233 -6.2271 9.0757 H 1 UNK 0.0274 39 H16 -1.9579 -4.5049 8.8313 H 1 UNK 0.0274 40 H17 -5.2430 -5.3266 7.0634 H 1 UNK 0.0274 41 H18 -4.6322 -4.3161 8.3514 H 1 UNK 0.0274 42 H19 -4.7976 -6.0383 8.5958 H 1 UNK 0.0274 43 H20 -3.2864 -7.7043 4.6183 H 1 UNK 0.0235 44 H21 -2.4175 -8.8228 5.6416 H 1 UNK 0.0235 45 H22 -2.1783 -8.8554 3.9110 H 1 UNK 0.0235 46 H23 0.8889 -7.0231 5.1828 H 1 UNK 0.0235 47 H24 0.4186 -8.4317 4.2621 H 1 UNK 0.0235 48 H25 0.1793 -8.3992 5.9926 H 1 UNK 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 FDBD02345 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.0157 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0943 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.4762 4 C2 -1.4981 -1.8460 0.0064 C.ar 1 UNK 0.2147 5 C3 -2.7774 -2.3874 0.0100 C.ar 1 UNK 0.0005 6 C4 -2.9264 -3.7631 0.0036 C.ar 1 UNK -0.0436 7 C5 -1.7845 -4.5527 -0.0061 C.ar 1 UNK 0.0731 8 C6 -0.5443 -3.9465 -0.0091 C.ar 1 UNK 0.0430 9 N -0.4341 -2.6314 -0.0079 N.ar 1 UNK -0.2208 10 C7 -1.8978 -6.0554 -0.0128 C.3 1 UNK 0.4188 11 F -1.9396 -6.5140 -1.3338 F 1 UNK -0.1658 12 F1 -0.7904 -6.6094 0.6383 F 1 UNK -0.1658 13 F2 -3.0684 -6.4378 0.6509 F 1 UNK -0.1658 14 C8 1.4167 2.0553 -0.0004 C.3 1 UNK 0.0928 15 O1 1.3973 3.4842 0.0074 O.3 1 UNK -0.4889 16 C9 2.6008 4.1182 -0.0007 C.ar 1 UNK 0.1572 17 C10 3.2289 4.4301 1.1967 C.ar 1 UNK 0.0874 18 C11 4.4520 5.0745 1.1881 C.ar 1 UNK 0.0021 19 C12 5.0513 5.4092 -0.0171 C.ar 1 UNK 0.1240 20 C13 4.4235 5.0980 -1.2140 C.ar 1 UNK 0.0021 21 C14 3.2033 4.4481 -1.2063 C.ar 1 UNK 0.0874 22 Cl 2.4177 4.0586 -2.7045 Cl 1 UNK -0.0796 23 O2 6.2543 6.0430 -0.0252 O.3 1 UNK -0.4878 24 C15 6.8133 6.3576 -1.3021 C.3 1 UNK 0.1102 25 C16 8.1374 7.0521 -1.1136 C.2 1 UNK -0.0174 26 C17 9.1729 6.6999 -1.8405 C.2 1 UNK 0.1058 27 Cl1 9.0165 5.4345 -3.0186 Cl 1 UNK -0.0707 28 Cl2 10.6982 7.4999 -1.6233 Cl 1 UNK -0.0707 29 Cl3 2.4787 4.0118 2.7053 Cl 1 UNK -0.0796 30 H -0.5196 1.8709 0.8907 H 1 UNK 0.0331 31 H1 -0.5362 1.8803 -0.8564 H 1 UNK 0.0331 32 H2 0.5196 -0.3585 0.8688 H 1 UNK 0.0698 33 H3 0.5029 -0.3492 -0.8783 H 1 UNK 0.0698 34 H4 -3.6057 -1.7718 0.0173 H 1 UNK 0.0671 35 H5 -3.8649 -4.1923 0.0060 H 1 UNK 0.0625 36 H6 0.3075 -4.5291 -0.0123 H 1 UNK 0.0836 37 H7 1.9176 1.7102 -0.8807 H 1 UNK 0.0697 38 H8 1.9342 1.7008 0.8665 H 1 UNK 0.0697 39 H9 4.9192 5.3065 2.0786 H 1 UNK 0.0670 40 H10 4.8673 5.3516 -2.1105 H 1 UNK 0.0670 41 H11 6.1454 7.0017 -1.8349 H 1 UNK 0.0742 42 H12 6.9597 5.4559 -1.8593 H 1 UNK 0.0742 43 H13 8.2304 7.8044 -0.4133 H 1 UNK 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 FDBD01848 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0586 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0214 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0586 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 UNK -0.0413 5 C4 0.2213 -0.1507 -2.4872 C.ar 1 UNK -0.0579 6 C5 0.8660 -0.5949 -3.6265 C.ar 1 UNK -0.0551 7 C6 1.9981 -1.3798 -3.5194 C.ar 1 UNK -0.0090 8 C7 2.7004 -1.8638 -4.7618 C.3 1 UNK -0.0363 9 C8 2.4877 -1.7217 -2.2675 C.ar 1 UNK 0.1200 10 C9 1.8422 -1.2694 -1.1255 C.ar 1 UNK -0.0165 11 O 3.6010 -2.4935 -2.1595 O.3 1 UNK -0.5065 12 H -0.5195 1.8709 0.8908 H 1 UNK 0.0235 13 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0235 14 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0235 15 H3 0.5197 -0.3586 0.8688 H 1 UNK 0.0343 16 H4 -1.9508 -0.1791 -0.8539 H 1 UNK 0.0235 17 H5 -1.9341 -0.1885 0.8933 H 1 UNK 0.0235 18 H6 -1.4189 -1.6035 0.0070 H 1 UNK 0.0235 19 H7 -0.6243 0.4352 -2.5692 H 1 UNK 0.0620 20 H8 0.5015 -0.3401 -4.5577 H 1 UNK 0.0621 21 H9 2.1836 -1.5039 -5.6268 H 1 UNK 0.0279 22 H10 2.7106 -2.9337 -4.7719 H 1 UNK 0.0279 23 H11 3.7057 -1.4975 -4.7688 H 1 UNK 0.0279 24 H12 2.2097 -1.5151 -0.1930 H 1 UNK 0.0657 25 H13 4.0363 -2.7985 -2.9312 H 1 UNK 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 FDBD02103 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6115 1.3271 0.1797 C.3 1 UNK -0.0539 2 C1 -0.6490 -0.1869 0.3966 C.3 1 UNK 0.0206 3 S 0.6051 -0.6536 1.6213 S.O 1 UNK 0.0229 4 O 0.2895 -0.0588 2.8726 O.2 1 UNK -0.2572 5 C2 0.4092 -2.4530 1.7406 C.3 1 UNK 0.0355 6 C3 1.4136 -3.0095 2.7518 C.3 1 UNK 0.0247 7 C4 1.2484 -4.5272 2.8525 C.3 1 UNK -0.0519 8 S1 3.0993 -2.6196 2.2068 S.3 1 UNK -0.0371 9 P 4.2689 -3.0660 3.9177 P.3 1 UNK 0.3910 10 O1 5.6749 -2.6764 3.6695 O.2 1 UNK -0.2458 11 O2 3.7012 -2.2494 5.1839 O.3 1 UNK -0.3035 12 C5 3.7180 -0.8226 5.2608 C.3 1 UNK 0.0465 13 O3 4.1951 -4.6455 4.2209 O.3 1 UNK -0.3035 14 C6 4.7214 -5.6338 3.3331 C.3 1 UNK 0.0465 15 H -1.3513 1.6023 -0.5427 H 1 UNK 0.0238 16 H1 0.3568 1.6128 -0.1748 H 1 UNK 0.0238 17 H2 -0.8138 1.8251 1.1049 H 1 UNK 0.0238 18 H3 -0.4467 -0.6849 -0.5286 H 1 UNK 0.0398 19 H4 -1.6173 -0.4725 0.7511 H 1 UNK 0.0398 20 H5 0.5856 -2.8953 0.7824 H 1 UNK 0.0412 21 H6 -0.5851 -2.6830 2.0620 H 1 UNK 0.0412 22 H7 1.2372 -2.5672 3.7100 H 1 UNK 0.0424 23 H8 1.4248 -4.9695 1.8943 H 1 UNK 0.0241 24 H9 0.2541 -4.7572 3.1739 H 1 UNK 0.0241 25 H10 1.9508 -4.9163 3.5597 H 1 UNK 0.0241 26 H11 3.2904 -0.5105 6.1907 H 1 UNK 0.0529 27 H12 3.1486 -0.4151 4.4517 H 1 UNK 0.0529 28 H13 4.7276 -0.4739 5.1976 H 1 UNK 0.0529 29 H14 4.5563 -6.6074 3.7450 H 1 UNK 0.0529 30 H15 5.7716 -5.4744 3.2042 H 1 UNK 0.0529 31 H16 4.2304 -5.5596 2.3853 H 1 UNK 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 FDBD02098 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3420 1.9602 0.1520 C.3 1 UNK -0.0536 2 C1 -0.2142 0.4357 0.1677 C.3 1 UNK -0.0004 3 C2 0.4870 -0.0041 1.4546 C.3 1 UNK -0.0536 4 S -1.8660 -0.3104 0.0939 S.3 1 UNK -0.1571 5 C3 -2.4681 0.1925 -1.5417 C.3 1 UNK 0.0034 6 C4 -3.8750 -0.3673 -1.7615 C.3 1 UNK 0.0112 7 S1 -4.4771 0.1356 -3.3971 S.3 1 UNK -0.0731 8 P -3.4167 -1.1468 -4.7107 P.3 1 UNK 0.2287 9 S2 -4.0516 -0.9192 -6.4479 S.2 1 UNK 0.0032 10 O -1.8481 -0.7876 -4.6612 O.3 1 UNK -0.3267 11 C5 -1.3539 0.5516 -4.7264 C.3 1 UNK 0.0441 12 O1 -3.6316 -2.6765 -4.2569 O.3 1 UNK -0.3267 13 C6 -4.8468 -3.3928 -4.4854 C.3 1 UNK 0.0441 14 H 0.6323 2.4003 0.1955 H 1 UNK 0.0240 15 H1 -0.9153 2.2788 0.9974 H 1 UNK 0.0240 16 H2 -0.8324 2.2678 -0.7479 H 1 UNK 0.0240 17 H3 0.3592 0.1172 -0.6777 H 1 UNK 0.0407 18 H4 -0.0864 0.3145 2.3000 H 1 UNK 0.0240 19 H5 1.4613 0.4360 1.4982 H 1 UNK 0.0240 20 H6 0.5764 -1.0703 1.4656 H 1 UNK 0.0240 21 H7 -1.8112 -0.1875 -2.2960 H 1 UNK 0.0384 22 H8 -2.4963 1.2606 -1.5985 H 1 UNK 0.0384 23 H9 -4.5319 0.0127 -1.0072 H 1 UNK 0.0389 24 H10 -3.8468 -1.4354 -1.7047 H 1 UNK 0.0389 25 H11 -0.2852 0.5402 -4.6758 H 1 UNK 0.0528 26 H12 -1.7439 1.1161 -3.9053 H 1 UNK 0.0528 27 H13 -1.6626 1.0013 -5.6469 H 1 UNK 0.0528 28 H14 -4.7535 -4.3861 -4.0986 H 1 UNK 0.0528 29 H15 -5.0430 -3.4363 -5.5364 H 1 UNK 0.0528 30 H16 -5.6539 -2.8924 -3.9923 H 1 UNK 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 FDBD01871 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0220 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0678 3 N 0.0213 -0.6497 1.1066 N.2 1 UNK -0.0813 4 O 0.0231 -0.0465 2.1647 O.3 1 UNK -0.2992 5 C2 0.0439 -0.7857 3.2897 C.2 1 UNK 0.4257 6 O1 0.0597 -1.9988 3.2194 O.2 1 UNK -0.2241 7 N1 0.0470 -0.1804 4.4939 N.am 1 UNK -0.2824 8 C3 0.0696 -0.9848 5.7181 C.3 1 UNK 0.0033 9 C4 -0.0002 -0.7505 -1.3071 C.3 1 UNK 0.0432 10 C5 -1.4398 -0.9134 -1.7988 C.3 1 UNK -0.0480 11 S 0.9566 0.1803 -2.5355 S.3 1 UNK -0.1550 12 C6 0.9684 -0.9298 -3.9701 C.3 1 UNK -0.0175 13 H 1.0042 1.8801 0.0026 H 1 UNK 0.0291 14 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0291 15 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0291 16 H3 0.0344 0.7879 4.5500 H 1 UNK 0.1517 17 H4 0.0688 -0.3255 6.5861 H 1 UNK 0.0427 18 H5 -0.8115 -1.6258 5.7479 H 1 UNK 0.0427 19 H6 0.9682 -1.6015 5.7310 H 1 UNK 0.0427 20 H7 0.4489 -1.7335 -1.1657 H 1 UNK 0.0471 21 H8 -1.4414 -1.4533 -2.7457 H 1 UNK 0.0244 22 H9 -2.0147 -1.4727 -1.0608 H 1 UNK 0.0244 23 H10 -1.8889 0.0696 -1.9403 H 1 UNK 0.0244 24 H11 1.4425 -1.8723 -3.6964 H 1 UNK 0.0341 25 H12 -0.0558 -1.1183 -4.2921 H 1 UNK 0.0341 26 H13 1.5255 -0.4658 -4.7840 H 1 UNK 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 FDBD02176 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK -0.3050 6 C1 -2.7341 0.2674 -1.9458 C.3 1 UNK 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK -0.4246 8 C2 -0.6871 -2.6059 1.7090 C.ar 1 UNK 0.1493 9 C3 -1.7169 -2.6295 2.6376 C.ar 1 UNK 0.0017 10 C4 -1.4341 -2.8209 3.9774 C.ar 1 UNK 0.0628 11 C5 -0.1235 -2.9885 4.3922 C.ar 1 UNK 0.0609 12 C6 0.9048 -2.9653 3.4674 C.ar 1 UNK -0.0200 13 C7 0.6253 -2.7799 2.1260 C.ar 1 UNK 0.0845 14 Cl 1.9163 -2.7509 0.9658 Cl 1 UNK -0.0797 15 Cl1 0.2293 -3.2275 6.0751 Cl 1 UNK -0.0820 16 Cl2 -2.7227 -2.8504 5.1403 Cl 1 UNK -0.0819 17 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 20 H3 -3.0907 0.0581 -2.9327 H 1 UNK 0.0529 21 H4 -2.0860 1.1184 -1.9737 H 1 UNK 0.0529 22 H5 -3.5642 0.4722 -1.3025 H 1 UNK 0.0529 23 H6 -2.6936 -2.5043 2.3288 H 1 UNK 0.0670 24 H7 1.8812 -3.0864 3.7788 H 1 UNK 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 FDBD02256 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5832 2.6867 0.4334 C.3 1 UNK -0.0585 2 C1 4.5127 1.1754 0.2061 C.3 1 UNK -0.0143 3 C2 3.6634 0.7261 -0.9846 C.3 1 UNK -0.0585 4 C3 5.7599 0.3525 0.5354 C.3 1 UNK -0.0011 5 C4 6.9637 1.0927 1.0588 C.2 1 UNK -0.0499 6 C5 8.0992 1.0485 0.4005 C.2 1 UNK 0.1029 7 Cl 8.2134 0.1375 -1.0728 Cl 1 UNK -0.0708 8 Cl1 9.4859 1.9012 1.0035 Cl 1 UNK -0.0708 9 C6 4.5299 0.2735 1.4419 C.3 1 UNK 0.0689 10 C7 4.6149 0.9419 2.7899 C.2 1 UNK 0.3129 11 O 4.6667 2.1467 2.8646 O.2 1 UNK -0.2504 12 O1 4.6330 0.1987 3.9075 O.3 1 UNK -0.4412 13 C8 4.7161 0.9098 5.1707 C.3 1 UNK 0.2129 14 C9 6.1296 1.0942 5.5380 C.1 1 UNK 0.1123 15 N 7.2204 1.2365 5.8213 N.1 1 UNK -0.1923 16 C10 4.0185 0.1128 6.2427 C.ar 1 UNK 0.0103 17 C11 4.1577 -1.2626 6.2820 C.ar 1 UNK -0.0538 18 C12 3.5194 -1.9967 7.2643 C.ar 1 UNK -0.0579 19 C13 2.7401 -1.3576 8.2094 C.ar 1 UNK -0.0193 20 C14 2.5988 0.0220 8.1722 C.ar 1 UNK 0.1288 21 C15 3.2452 0.7571 7.1885 C.ar 1 UNK -0.0116 22 O2 1.8328 0.6529 9.1005 O.3 1 UNK -0.4560 23 C16 1.6350 1.9902 8.9623 C.ar 1 UNK 0.1284 24 C17 0.5702 2.4608 8.2073 C.ar 1 UNK -0.0193 25 C18 0.3714 3.8207 8.0683 C.ar 1 UNK -0.0583 26 C19 1.2326 4.7127 8.6803 C.ar 1 UNK -0.0615 27 C20 2.2948 4.2463 9.4328 C.ar 1 UNK -0.0583 28 C21 2.4942 2.8874 9.5805 C.ar 1 UNK -0.0193 29 H 3.6484 3.1319 0.1636 H 1 UNK 0.0235 30 H1 5.3634 3.1021 -0.1697 H 1 UNK 0.0235 31 H2 4.7872 2.8831 1.4653 H 1 UNK 0.0235 32 H3 2.8299 1.3875 -1.0980 H 1 UNK 0.0235 33 H4 3.3086 -0.2689 -0.8144 H 1 UNK 0.0235 34 H5 4.2577 0.7455 -1.8742 H 1 UNK 0.0235 35 H6 6.3580 -0.3602 0.0070 H 1 UNK 0.0357 36 H7 6.8958 1.6344 1.9346 H 1 UNK 0.0598 37 H8 3.9107 -0.5174 1.8107 H 1 UNK 0.0425 38 H9 4.2452 1.8657 5.0735 H 1 UNK 0.0948 39 H10 4.7391 -1.7418 5.5768 H 1 UNK 0.0622 40 H11 3.6251 -3.0229 7.2917 H 1 UNK 0.0619 41 H12 2.2636 -1.9060 8.9423 H 1 UNK 0.0654 42 H13 3.1482 1.7842 7.1637 H 1 UNK 0.0658 43 H14 -0.0726 1.7955 7.7500 H 1 UNK 0.0654 44 H15 -0.4206 4.1712 7.5072 H 1 UNK 0.0619 45 H16 1.0824 5.7283 8.5753 H 1 UNK 0.0618 46 H17 2.9391 4.9140 9.8845 H 1 UNK 0.0619 47 H18 3.2815 2.5398 10.1501 H 1 UNK 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 FDBD02187 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4260 8 C2 -1.0911 -2.5937 -1.5001 C.ar 1 UNK 0.1319 9 C3 -2.1449 -2.4864 -0.6040 C.ar 1 UNK -0.0180 10 C4 -3.4410 -2.6891 -1.0362 C.ar 1 UNK -0.0377 11 C5 -3.6888 -2.9994 -2.3618 C.ar 1 UNK 0.0713 12 C6 -2.6393 -3.1073 -3.2567 C.ar 1 UNK 0.1479 13 C7 -1.3420 -2.8988 -2.8296 C.ar 1 UNK 0.0122 14 N -2.9070 -3.4403 -4.6738 N.pl3 1 UNK 0.0580 15 O3 -1.9833 -3.5353 -5.4620 O.2 1 UNK -0.1261 16 O4 -4.0509 -3.6192 -5.0517 O.2 1 UNK -0.1261 17 Cl -5.3187 -3.2542 -2.9025 Cl 1 UNK -0.0812 18 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 21 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 22 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 23 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 24 H6 -1.9605 -2.2553 0.3847 H 1 UNK 0.0655 25 H7 -4.2251 -2.6091 -0.3701 H 1 UNK 0.0634 26 H8 -0.5602 -2.9700 -3.4994 H 1 UNK 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 FDBD02022 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1020 1.3024 0.2169 C.ar 1 UNK -0.0514 2 C1 1.3494 1.8969 0.3262 C.ar 1 UNK -0.0245 3 C2 2.4791 1.0983 0.3231 C.ar 1 UNK 0.1292 4 Cl 4.0476 1.8296 0.4600 Cl 1 UNK -0.0620 5 N 2.3776 -0.2133 0.2177 N.ar 1 UNK -0.2432 6 C3 1.2072 -0.8117 0.1120 C.ar 1 UNK 0.0352 7 C4 0.0359 -0.0784 0.1080 C.ar 1 UNK 0.0024 8 C5 -1.2971 -0.7710 -0.0123 C.3 1 UNK 0.0874 9 N1 -1.7990 -1.0996 1.3243 N.pl3 1 UNK -0.2161 10 C6 -1.5304 -2.3489 2.0519 C.3 1 UNK 0.0896 11 C7 -2.2855 -2.1711 3.3834 C.3 1 UNK 0.0869 12 N2 -2.9000 -0.8404 3.2657 N.pl3 1 UNK -0.2335 13 C8 -2.5714 -0.3069 2.0806 C.cat 1 UNK 0.3998 14 N3 -2.9866 0.9109 1.6825 N.2 1 UNK 0.0935 15 N4 -3.8142 1.5803 2.4112 N.pl3 1 UNK 0.2215 16 O -3.3959 2.3592 3.2490 O.2 1 UNK -0.0910 17 O1 -5.0140 1.4335 2.2615 O.2 1 UNK -0.0910 18 H -0.7573 1.8740 0.2166 H 1 UNK 0.0623 19 H1 1.4343 2.9221 0.4088 H 1 UNK 0.0648 20 H2 1.1655 -1.8397 0.0313 H 1 UNK 0.0834 21 H3 -1.1819 -1.6700 -0.5810 H 1 UNK 0.0686 22 H4 -1.9922 -0.1238 -0.5052 H 1 UNK 0.0686 23 H5 -0.4813 -2.4722 2.2226 H 1 UNK 0.0664 24 H6 -1.8449 -3.2173 1.5116 H 1 UNK 0.0664 25 H7 -1.6096 -2.2065 4.2121 H 1 UNK 0.0662 26 H8 -3.0047 -2.9442 3.5567 H 1 UNK 0.0662 27 H9 -3.4632 -0.4097 3.9487 H 1 UNK 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 FDBD01910 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2487 1.4725 -0.0370 C.3 1 UNK -0.0396 2 C1 0.1278 -0.0296 -0.0270 C.ar 1 UNK -0.0467 3 C2 -0.0007 -0.7203 -1.2181 C.ar 1 UNK -0.0554 4 C3 -0.1119 -2.0982 -1.2123 C.ar 1 UNK -0.0438 5 C4 -0.2517 -2.8478 -2.5122 C.3 1 UNK -0.0393 6 C5 -0.0944 -2.7888 -0.0157 C.ar 1 UNK -0.0051 7 C6 -0.2147 -4.2910 -0.0102 C.3 1 UNK -0.0360 8 C7 0.0343 -2.0984 1.1803 C.ar 1 UNK 0.1366 9 C8 0.1510 -0.7159 1.1715 C.ar 1 UNK -0.0160 10 O 0.0513 -2.7755 2.3589 O.3 1 UNK -0.4113 11 C9 1.2407 -3.2530 2.7726 C.2 1 UNK 0.4054 12 O1 2.2207 -3.1406 2.0630 O.2 1 UNK -0.2260 13 N 1.3441 -3.8554 3.9738 N.am 1 UNK -0.2839 14 C10 2.6379 -4.3748 4.4239 C.3 1 UNK 0.0032 15 H 1.3000 1.7518 -0.1065 H 1 UNK 0.0278 16 H1 -0.2916 1.8748 -0.8938 H 1 UNK 0.0278 17 H2 -0.1747 1.8772 0.8823 H 1 UNK 0.0278 18 H3 -0.0145 -0.1823 -2.1545 H 1 UNK 0.0623 19 H4 0.7370 -3.1112 -2.8879 H 1 UNK 0.0278 20 H5 -0.8317 -3.7559 -2.3474 H 1 UNK 0.0278 21 H6 -0.7617 -2.2183 -3.2415 H 1 UNK 0.0278 22 H7 0.7788 -4.7353 -0.0711 H 1 UNK 0.0279 23 H8 -0.7009 -4.6132 0.9107 H 1 UNK 0.0279 24 H9 -0.8089 -4.6111 -0.8660 H 1 UNK 0.0279 25 H10 0.2513 -0.1760 2.1015 H 1 UNK 0.0657 26 H11 0.5618 -3.9452 4.5403 H 1 UNK 0.1517 27 H12 2.9917 -5.1282 3.7201 H 1 UNK 0.0427 28 H13 3.3588 -3.5589 4.4756 H 1 UNK 0.0427 29 H14 2.5258 -4.8237 5.4108 H 1 UNK 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 FDBD02039 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0127 1.0858 0.0080 C.3 1 UNK 0.0691 2 C1 -0.7527 1.5927 -1.2315 C.3 1 UNK 0.0691 3 C2 -0.0366 1.0992 -2.4903 C.3 1 UNK 0.0691 4 C3 1.3988 1.6288 -2.5012 C.3 1 UNK 0.0691 5 C4 2.1388 1.1220 -1.2617 C.3 1 UNK 0.0691 6 C5 1.4227 1.6154 -0.0028 C.3 1 UNK 0.0691 7 Cl 1.3982 3.4182 0.0071 Cl 1 UNK -0.1187 8 Cl1 2.1633 -0.6808 -1.2716 Cl 1 UNK -0.1187 9 Cl2 1.3744 3.4316 -2.4913 Cl 1 UNK -0.1187 10 Cl3 -0.9086 1.6965 -3.9510 Cl 1 UNK -0.1187 11 Cl4 -2.4442 0.9686 -1.2187 Cl 1 UNK -0.1187 12 Cl5 -0.8566 1.6673 1.4914 Cl 1 UNK -0.1187 13 H 0.0018 0.0159 0.0021 H 1 UNK 0.0495 14 H1 -0.7672 2.6626 -1.2256 H 1 UNK 0.0495 15 H2 -0.0221 0.0293 -2.4961 H 1 UNK 0.0495 16 H3 1.8996 1.2837 -3.3816 H 1 UNK 0.0495 17 H4 3.1426 1.4924 -1.2693 H 1 UNK 0.0495 18 H5 1.9402 1.2610 0.8641 H 1 UNK 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 FDBD01987 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1184 1.5098 -0.0248 C.3 1 UNK -0.0306 2 C1 -0.1125 -0.0200 -0.0511 C.3 1 UNK 0.0900 3 O 0.6120 -0.4739 -1.1962 O.3 1 UNK -0.4618 4 C2 0.7120 -1.8085 -1.3683 C.2 1 UNK 0.3322 5 O1 0.1975 -2.5654 -0.5670 O.2 1 UNK -0.2456 6 C3 1.4168 -2.3286 -2.4833 C.2 1 UNK 0.0254 7 C4 1.6226 -3.6613 -2.5917 C.2 1 UNK -0.0440 8 C5 1.2499 -4.5763 -1.4538 C.3 1 UNK -0.0395 9 C6 2.2068 -4.2142 -3.8137 C.2 1 UNK -0.0625 10 C7 2.4098 -5.5287 -3.9207 C.2 1 UNK -0.0835 11 C8 3.0116 -6.0983 -5.1794 C.3 1 UNK -0.0319 12 C9 4.2512 -6.9220 -4.8247 C.3 1 UNK -0.0404 13 C10 3.8357 -8.1350 -3.9899 C.3 1 UNK -0.0621 14 C11 4.9331 -7.3965 -6.1095 C.3 1 UNK -0.0502 15 C12 6.2387 -8.1131 -5.7592 C.3 1 UNK -0.0526 16 C13 6.9206 -8.5876 -7.0440 C.3 1 UNK -0.0507 17 C14 8.2262 -9.3043 -6.6937 C.3 1 UNK -0.0467 18 C15 7.9133 -10.5787 -5.9071 C.3 1 UNK -0.0627 19 C16 8.9691 -9.6687 -7.9806 C.3 1 UNK -0.0627 20 H -0.6609 1.8497 0.8326 H 1 UNK 0.0262 21 H1 -0.5866 1.8800 -0.9129 H 1 UNK 0.0262 22 H2 0.8881 1.8696 0.0243 H 1 UNK 0.0262 23 H3 -1.1190 -0.3798 -0.1002 H 1 UNK 0.0695 24 H4 0.3557 -0.3902 0.8370 H 1 UNK 0.0695 25 H5 1.7728 -1.6905 -3.2121 H 1 UNK 0.0691 26 H6 0.8406 -3.9990 -0.6513 H 1 UNK 0.0278 27 H7 2.1218 -5.0940 -1.1122 H 1 UNK 0.0278 28 H8 0.5227 -5.2856 -1.7900 H 1 UNK 0.0278 29 H9 2.4619 -3.5876 -4.5930 H 1 UNK 0.0617 30 H10 2.1547 -6.1553 -3.1414 H 1 UNK 0.0572 31 H11 3.2897 -5.2996 -5.8349 H 1 UNK 0.0310 32 H12 2.2939 -6.7254 -5.6657 H 1 UNK 0.0310 33 H13 4.9318 -6.3179 -4.2619 H 1 UNK 0.0301 34 H14 3.1551 -8.7391 -4.5527 H 1 UNK 0.0233 35 H15 3.3588 -7.8031 -3.0914 H 1 UNK 0.0233 36 H16 4.7026 -8.7111 -3.7418 H 1 UNK 0.0233 37 H17 5.1453 -6.5533 -6.7331 H 1 UNK 0.0268 38 H18 4.2847 -8.0704 -6.6295 H 1 UNK 0.0268 39 H19 6.0265 -8.9563 -5.1356 H 1 UNK 0.0265 40 H20 6.8871 -7.4392 -5.2392 H 1 UNK 0.0265 41 H21 7.1328 -7.7443 -7.6675 H 1 UNK 0.0268 42 H22 6.2722 -9.2615 -7.5640 H 1 UNK 0.0268 43 H23 8.8386 -8.6593 -6.0988 H 1 UNK 0.0295 44 H24 7.3009 -11.2237 -6.5020 H 1 UNK 0.0232 45 H25 7.3938 -10.3238 -5.0071 H 1 UNK 0.0232 46 H26 8.8264 -11.0799 -5.6621 H 1 UNK 0.0232 47 H27 8.3567 -10.3137 -8.5755 H 1 UNK 0.0232 48 H28 9.8822 -10.1699 -7.7356 H 1 UNK 0.0232 49 H29 9.1880 -8.7774 -8.5307 H 1 UNK 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 FDBD02348 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8149 1.2040 -0.1565 C.3 1 UNK 0.0730 2 C1 -0.4644 -0.2791 -0.0213 C.3 1 UNK 0.1133 3 C2 -1.7330 -1.0771 0.2915 C.3 1 UNK 0.1154 4 C3 -1.3648 -2.5513 0.4848 C.3 1 UNK 0.1143 5 C4 -0.3184 -2.6631 1.5979 C.3 1 UNK 0.1341 6 C5 0.8955 -1.8040 1.2347 C.3 1 UNK 0.1887 7 O 0.4787 -0.4512 1.0385 O.3 1 UNK -0.3405 8 O1 1.4873 -2.2994 0.0321 O.3 1 UNK -0.3370 9 C6 2.8663 -1.9572 -0.1209 C.3 1 UNK 0.1290 10 C7 3.6571 -2.4760 1.0817 C.3 1 UNK 0.1157 11 C8 3.6740 -4.0058 1.0594 C.3 1 UNK 0.1214 12 C9 4.3229 -4.5274 2.3430 C.3 1 UNK 0.1230 13 C10 4.3396 -6.0342 2.3210 C.2 1 UNK 0.0728 14 O2 5.3923 -6.6262 2.2852 O.co2 1 UNK -0.5471 15 O3 3.1851 -6.7185 2.3411 O.co2 1 UNK -0.5471 16 O4 5.6623 -4.0375 2.4328 O.3 1 UNK -0.3833 17 O5 2.3346 -4.4957 0.9696 O.3 1 UNK -0.3585 18 P 1.7892 -5.3306 -0.2943 P.3 1 UNK -0.0144 19 O6 1.9174 -4.5106 -1.5197 O.2 1 UNK -0.6377 20 O7 2.6519 -6.6800 -0.4589 O.co2 1 UNK -0.5770 21 O8 0.2416 -5.7082 -0.0607 O.co2 1 UNK -0.5770 22 O9 4.9971 -1.9839 1.0189 O.3 1 UNK -0.3862 23 C11 3.0056 -0.4590 -0.2052 C.2 1 UNK 0.0731 24 O10 2.0196 0.2389 -0.2314 O.co2 1 UNK -0.5471 25 O11 4.2251 0.1001 -0.2511 O.co2 1 UNK -0.5471 26 O12 0.0851 -4.0267 1.7388 O.3 1 UNK -0.3841 27 O13 -2.5319 -3.2919 0.8474 O.3 1 UNK -0.3864 28 O14 -2.6552 -0.9522 -0.7929 O.3 1 UNK -0.3686 29 C12 -4.0230 -1.1204 -0.4149 C.3 1 UNK 0.0772 30 C13 -4.9155 -0.9668 -1.6481 C.3 1 UNK 0.1172 31 C14 -6.3923 -1.2302 -1.2793 C.3 1 UNK 0.1183 32 C15 -7.1799 -0.2116 -2.1333 C.3 1 UNK 0.1728 33 C16 -6.0858 0.5468 -2.9170 C.3 1 UNK 0.2980 34 N -6.4409 1.9620 -3.0485 N.ar 1 UNK -0.1333 35 C17 -6.0298 2.9757 -2.2351 C.ar 1 UNK 0.2499 36 N1 -6.5343 4.1043 -2.6419 N.ar 1 UNK -0.2989 37 C18 -7.2988 3.8872 -3.7389 C.ar 1 UNK 0.1769 38 C19 -8.0688 4.7042 -4.5844 C.ar 1 UNK 0.1499 39 N2 -8.1562 6.0676 -4.3644 N.pl3 1 UNK -0.3412 40 N3 -8.7107 4.1370 -5.6003 N.ar 1 UNK -0.2186 41 C20 -8.6328 2.8367 -5.8182 C.ar 1 UNK 0.1247 42 N4 -7.9244 2.0333 -5.0532 N.ar 1 UNK -0.1731 43 C21 -7.2434 2.5111 -4.0165 C.ar 1 UNK 0.3369 44 O15 -4.8885 0.3974 -2.1215 O.3 1 UNK -0.3093 45 O16 -8.0644 -0.8873 -3.0295 O.3 1 UNK -0.3803 46 O17 -6.7630 -2.5672 -1.6214 O.3 1 UNK -0.3862 47 O18 0.3463 1.9331 -0.5592 O.3 1 UNK -0.3924 48 H -1.1608 1.5760 0.7852 H 1 UNK 0.0584 49 H1 -1.5835 1.3233 -0.8912 H 1 UNK 0.0584 50 H2 -0.0390 -0.6296 -0.9384 H 1 UNK 0.0647 51 H3 -2.1851 -0.6995 1.1848 H 1 UNK 0.0649 52 H4 -0.9661 -2.9470 -0.4259 H 1 UNK 0.0648 53 H5 -0.7370 -2.3215 2.5215 H 1 UNK 0.0671 54 H6 1.6125 -1.8454 2.0278 H 1 UNK 0.0938 55 H7 3.2469 -2.4019 -1.0166 H 1 UNK 0.0686 56 H8 3.1949 -2.1375 1.9854 H 1 UNK 0.0650 57 H9 4.2349 -4.3440 0.2133 H 1 UNK 0.0656 58 H10 3.7620 -4.1892 3.1891 H 1 UNK 0.0682 59 H11 6.1708 -4.3441 1.6658 H 1 UNK 0.2104 60 H12 5.4162 -2.2907 0.1997 H 1 UNK 0.2100 61 H13 0.4651 -4.3395 0.9029 H 1 UNK 0.2101 62 H14 -2.8969 -2.9364 1.6728 H 1 UNK 0.2100 63 H15 -4.2863 -0.3792 0.3105 H 1 UNK 0.0587 64 H16 -4.1597 -2.0950 0.0052 H 1 UNK 0.0587 65 H17 -4.5532 -1.6562 -2.3818 H 1 UNK 0.0648 66 H18 -6.5821 -1.1226 -0.2318 H 1 UNK 0.0649 67 H19 -7.7887 0.4401 -1.5421 H 1 UNK 0.0716 68 H20 -5.9606 0.1659 -3.9090 H 1 UNK 0.1445 69 H21 -5.4100 2.8646 -1.4174 H 1 UNK 0.1600 70 H22 -6.3837 4.9800 -2.2181 H 1 UNK 0.1712 71 H23 -7.6759 6.4760 -3.6082 H 1 UNK 0.1438 72 H24 -8.6987 6.6292 -4.9640 H 1 UNK 0.1438 73 H25 -9.1466 2.4355 -6.6183 H 1 UNK 0.1050 74 H26 -7.5555 -1.4935 -3.5902 H 1 UNK 0.2103 75 H27 -6.6079 -2.7137 -2.5677 H 1 UNK 0.2100 76 H28 1.0431 1.8249 0.1069 H 1 UNK 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 FDBD01913 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8829 -3.7145 -1.2669 C.3 1 UNK 0.0087 2 N -1.6425 -4.8104 -0.3248 N.am 1 UNK -0.2680 3 C1 -1.3234 -4.5295 1.0091 C.ar 1 UNK 0.0724 4 C2 -2.3333 -4.4094 1.9541 C.ar 1 UNK -0.0374 5 C3 -2.0242 -4.1314 3.2735 C.ar 1 UNK -0.0591 6 C4 -0.7104 -3.9717 3.6613 C.ar 1 UNK -0.0467 7 C5 0.3153 -4.0900 2.7203 C.ar 1 UNK 0.0740 8 C6 0.0043 -4.3764 1.3886 C.ar 1 UNK 0.1567 9 F 0.9896 -4.4926 0.4716 F 1 UNK -0.2027 10 C7 1.7230 -3.9189 3.1326 C.2 1 UNK 0.2511 11 O 2.6138 -4.0224 2.3116 O.2 1 UNK -0.2698 12 N1 2.0203 -3.6482 4.4190 N.am 1 UNK -0.2800 13 C8 3.3559 -3.5898 4.8309 C.ar 1 UNK 0.0595 14 C9 3.7853 -4.3510 5.9102 C.ar 1 UNK 0.0774 15 C10 5.1046 -4.2915 6.3140 C.ar 1 UNK -0.0415 16 C11 5.9984 -3.4750 5.6452 C.ar 1 UNK 0.0085 17 C12 5.5747 -2.7153 4.5706 C.ar 1 UNK -0.0392 18 C13 4.2572 -2.7744 4.1575 C.ar 1 UNK 0.0400 19 Br 3.6784 -1.7355 2.6872 Br 1 UNK -0.0484 20 C14 7.4372 -3.4129 6.0891 C.3 1 UNK 0.3231 21 C15 8.2754 -2.7279 5.0079 C.3 1 UNK 0.4362 22 F1 7.9008 -1.3835 4.9094 F 1 UNK -0.1666 23 F2 9.6304 -2.8109 5.3458 F 1 UNK -0.1666 24 F3 8.0613 -3.3628 3.7798 F 1 UNK -0.1666 25 C16 7.5351 -2.6161 7.3916 C.3 1 UNK 0.4362 26 F4 6.7687 -3.2425 8.3802 F 1 UNK -0.1666 27 F5 8.8708 -2.5585 7.8036 F 1 UNK -0.1666 28 F6 7.0554 -1.3188 7.1818 F 1 UNK -0.1666 29 F7 7.9169 -4.7103 6.2989 F 1 UNK -0.2177 30 C17 2.8124 -5.2407 6.6402 C.3 1 UNK 0.4192 31 F8 3.4747 -5.9010 7.6807 F 1 UNK -0.1658 32 F9 1.7747 -4.4640 7.1665 F 1 UNK -0.1658 33 F10 2.2848 -6.1832 5.7511 F 1 UNK -0.1658 34 C18 -1.7284 -6.0890 -0.7422 C.2 1 UNK 0.2507 35 O1 -1.4411 -6.9960 0.0144 O.2 1 UNK -0.2696 36 C19 -2.1720 -6.3883 -2.1201 C.ar 1 UNK 0.0372 37 C20 -1.6942 -5.6306 -3.1906 C.ar 1 UNK -0.0496 38 C21 -2.1123 -5.9152 -4.4741 C.ar 1 UNK -0.0610 39 C22 -3.0036 -6.9489 -4.7014 C.ar 1 UNK -0.0617 40 C23 -3.4811 -7.7038 -3.6448 C.ar 1 UNK -0.0610 41 C24 -3.0662 -7.4337 -2.3571 C.ar 1 UNK -0.0496 42 H -0.9585 -3.4794 -1.7943 H 1 UNK 0.0433 43 H1 -2.6454 -4.0142 -1.9858 H 1 UNK 0.0433 44 H2 -2.2238 -2.8346 -0.7213 H 1 UNK 0.0433 45 H3 -3.3645 -4.5332 1.6579 H 1 UNK 0.0637 46 H4 -2.8152 -4.0388 4.0030 H 1 UNK 0.0618 47 H5 -0.4745 -3.7548 4.6927 H 1 UNK 0.0626 48 H6 1.3081 -3.4938 5.0592 H 1 UNK 0.1552 49 H7 5.4388 -4.8831 7.1535 H 1 UNK 0.0627 50 H8 6.2751 -2.0784 4.0506 H 1 UNK 0.0633 51 H9 -0.9990 -4.8231 -3.0144 H 1 UNK 0.0625 52 H10 -1.7434 -5.3298 -5.3033 H 1 UNK 0.0618 53 H11 -3.3283 -7.1671 -5.7080 H 1 UNK 0.0618 54 H12 -4.1769 -8.5090 -3.8290 H 1 UNK 0.0618 55 H13 -3.4397 -8.0237 -1.5332 H 1 UNK 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 FDBD01843 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0195 1.5858 0.0108 As 1 UNK 0.0000 2 O 1.5864 2.1782 -0.0014 O.2 1 UNK 0.0000 3 O1 -0.8473 2.1528 -1.3761 O.3 1 UNK 0.0000 4 H 0.0000 0.0000 0.0000 H 1 UNK 0.0000 5 H1 -0.8601 3.1227 -1.3710 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBD01919 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1778 -0.2814 1.0918 C.3 1 UNK -0.0379 2 C1 1.4726 0.1902 -0.1537 C.ar 1 UNK -0.0273 3 C2 1.6324 -0.4984 -1.3347 C.ar 1 UNK -0.0396 4 C3 0.9806 -0.0676 -2.4961 C.ar 1 UNK 0.0529 5 C4 0.1659 1.0626 -2.4602 C.ar 1 UNK -0.0304 6 C5 0.0034 1.7602 -1.2659 C.ar 1 UNK 0.0593 7 C6 0.6580 1.3161 -0.1045 C.ar 1 UNK 0.0489 8 N 0.4999 2.0073 1.0892 N.am 1 UNK -0.2793 9 C7 0.0881 1.3566 2.1953 C.2 1 UNK 0.2668 10 O -0.0488 0.1481 2.1744 O.2 1 UNK -0.2682 11 C8 -0.1958 2.1074 3.4271 C.ar 1 UNK 0.1313 12 C9 -0.1967 3.4805 3.5702 C.ar 1 UNK -0.0062 13 C10 -0.5151 3.7679 4.8955 C.ar 1 UNK 0.0873 14 C11 -0.6275 5.1477 5.4909 C.3 1 UNK 0.1065 15 N1 -1.9427 5.3038 6.1170 N.ar 1 UNK -0.1569 16 N2 -3.0039 5.7382 5.5285 N.ar 1 UNK -0.1259 17 C12 -3.9790 5.7380 6.4039 C.ar 1 UNK 0.2768 18 C13 -5.4032 6.1667 6.1609 C.3 1 UNK 0.4558 19 F -6.2223 5.0359 6.0744 F 1 UNK -0.1631 20 F1 -5.8339 6.9747 7.2187 F 1 UNK -0.1631 21 F2 -5.4755 6.8876 4.9642 F 1 UNK -0.1631 22 N3 -3.4706 5.2860 7.5504 N.ar 1 UNK -0.1036 23 N4 -2.2249 5.0237 7.3419 N.ar 1 UNK -0.0455 24 N5 -0.7013 2.6426 5.5393 N.ar 1 UNK -0.1673 25 N6 -0.5155 1.5772 4.6495 N.ar 1 UNK -0.2078 26 C14 -0.6268 0.2184 4.9553 C.ar 1 UNK 0.1732 27 C15 -0.8184 -0.1774 6.2749 C.ar 1 UNK 0.0851 28 C16 -0.9271 -1.5279 6.5636 C.ar 1 UNK -0.0383 29 C17 -0.8400 -2.4370 5.5186 C.ar 1 UNK -0.0421 30 C18 -0.6490 -1.9720 4.2319 C.ar 1 UNK 0.0300 31 N7 -0.5545 -0.6796 3.9864 N.ar 1 UNK -0.2349 32 Cl -0.9192 1.0044 7.5424 Cl 1 UNK -0.0797 33 C19 -0.8568 2.9580 -1.2190 C.2 1 UNK 0.2457 34 O1 -1.0762 3.5077 -0.1569 O.2 1 UNK -0.2701 35 N8 -1.3994 3.4428 -2.3535 N.am 1 UNK -0.3144 36 C20 -2.2535 4.6321 -2.3070 C.3 1 UNK 0.0004 37 C21 1.1513 -0.7881 -3.7218 C.1 1 UNK 0.0992 38 N9 1.2868 -1.3596 -4.6942 N.1 1 UNK -0.1909 39 H 1.5232 -0.9522 1.6481 H 1 UNK 0.0278 40 H1 3.0896 -0.8106 0.8147 H 1 UNK 0.0278 41 H2 2.4309 0.5775 1.7133 H 1 UNK 0.0278 42 H3 2.2634 -1.3743 -1.3655 H 1 UNK 0.0634 43 H4 -0.3374 1.3965 -3.3555 H 1 UNK 0.0638 44 H5 0.6859 2.9586 1.1272 H 1 UNK 0.1552 45 H6 0.0122 4.2021 2.7942 H 1 UNK 0.0660 46 H7 0.1508 5.2839 6.2418 H 1 UNK 0.0593 47 H8 -0.5084 5.8935 4.7049 H 1 UNK 0.0593 48 H9 -1.0758 -1.8655 7.5786 H 1 UNK 0.0634 49 H10 -0.9203 -3.4969 5.7094 H 1 UNK 0.0633 50 H11 -0.5803 -2.6758 3.4156 H 1 UNK 0.0830 51 H12 -1.2244 3.0042 -3.2008 H 1 UNK 0.1487 52 H13 -2.5972 4.8723 -3.3132 H 1 UNK 0.0426 53 H14 -3.1135 4.4370 -1.6663 H 1 UNK 0.0426 54 H15 -1.6855 5.4720 -1.9070 H 1 UNK 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 FDBD01842 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0217 1.7503 0.0117 As 1 UNK 0.0000 2 O 0.0021 -0.0041 0.0020 O.2 1 UNK 0.0000 3 O1 1.6243 2.3575 -0.0008 O.3 1 UNK 0.0000 4 O2 -0.8703 2.3315 -1.4097 O.3 1 UNK 0.0000 5 O3 -0.8830 2.3436 1.5255 O.3 1 UNK 0.0000 6 H 2.0783 2.0447 -0.7989 H 1 UNK 0.0000 7 H1 -0.4162 2.0187 -2.2078 H 1 UNK 0.0000 8 H2 -0.4139 2.0223 2.3114 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 5 8 1 @MOLECULE FDBD02102 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3136 1.5428 0.9413 C.3 1 UNK -0.0539 2 C1 -0.2814 0.0225 0.7723 C.3 1 UNK 0.0206 3 S 0.7824 -0.7055 2.0486 S.O 1 UNK 0.0227 4 O 0.2238 -0.4538 3.3308 O.2 1 UNK -0.2572 5 C2 0.6947 -2.4813 1.6889 C.3 1 UNK 0.0329 6 C3 1.5543 -3.2486 2.6955 C.3 1 UNK 0.0160 7 S1 1.3483 -5.0314 2.4314 S.3 1 UNK -0.0403 8 P 2.5020 -5.3920 0.6898 P.3 1 UNK 0.3907 9 O1 2.5453 -6.8463 0.4190 O.2 1 UNK -0.2458 10 O2 1.8343 -4.6325 -0.5630 O.3 1 UNK -0.3035 11 C4 0.5460 -4.9699 -1.0811 C.3 1 UNK 0.0465 12 O3 3.9988 -4.8431 0.9144 O.3 1 UNK -0.3035 13 C5 4.8908 -5.3908 1.8873 C.3 1 UNK 0.0465 14 H -0.9411 1.9721 0.1884 H 1 UNK 0.0238 15 H1 0.6778 1.9335 0.8447 H 1 UNK 0.0238 16 H2 -0.7000 1.7860 1.9090 H 1 UNK 0.0238 17 H3 0.1050 -0.2207 -0.1954 H 1 UNK 0.0398 18 H4 -1.2728 -0.3681 0.8690 H 1 UNK 0.0398 19 H5 1.0572 -2.6630 0.6987 H 1 UNK 0.0409 20 H6 -0.3207 -2.8105 1.7630 H 1 UNK 0.0409 21 H7 1.2488 -2.9977 3.6898 H 1 UNK 0.0391 22 H8 2.5824 -2.9845 2.5610 H 1 UNK 0.0391 23 H9 0.3162 -4.3320 -1.9089 H 1 UNK 0.0529 24 H10 -0.1910 -4.8410 -0.3162 H 1 UNK 0.0529 25 H11 0.5481 -5.9893 -1.4062 H 1 UNK 0.0529 26 H12 5.8228 -4.8663 1.8519 H 1 UNK 0.0529 27 H13 5.0562 -6.4267 1.6764 H 1 UNK 0.0529 28 H14 4.4613 -5.2895 2.8621 H 1 UNK 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 FDBD02097 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3411 -8.2569 -0.7163 C.3 1 UNK -0.0538 2 C1 -1.5741 -7.5160 -0.1951 C.3 1 UNK 0.0214 3 S -1.3923 -5.7397 -0.5152 S.O 1 UNK 0.0323 4 O -1.3481 -5.5132 -1.9173 O.2 1 UNK -0.2564 5 C2 -2.9249 -5.0442 0.1616 C.3 1 UNK 0.0778 6 S1 -2.8483 -3.2330 0.0943 S.3 1 UNK -0.0606 7 P -3.4435 -2.8042 -1.8947 P.3 1 UNK 0.2305 8 S2 -2.1643 -3.4594 -3.0809 S.2 1 UNK 0.0032 9 O1 -4.8616 -3.5054 -2.1936 O.3 1 UNK -0.3206 10 C3 -5.0035 -4.9094 -2.4187 C.3 1 UNK 0.0608 11 C4 -5.9346 -5.5041 -1.3602 C.3 1 UNK -0.0385 12 C5 -5.5957 -5.1457 -3.8095 C.3 1 UNK -0.0385 13 O2 -3.5826 -1.2111 -2.0816 O.3 1 UNK -0.3206 14 C6 -2.6075 -0.2831 -1.6019 C.3 1 UNK 0.0608 15 C7 -2.1351 0.6027 -2.7565 C.3 1 UNK -0.0385 16 C8 -3.2286 0.5904 -0.5100 C.3 1 UNK -0.0385 17 H -0.4483 -9.3046 -0.5275 H 1 UNK 0.0238 18 H1 0.5319 -7.8920 -0.2168 H 1 UNK 0.0238 19 H2 -0.2446 -8.0922 -1.7691 H 1 UNK 0.0238 20 H3 -1.6706 -7.6807 0.8577 H 1 UNK 0.0398 21 H4 -2.4471 -7.8809 -0.6946 H 1 UNK 0.0398 22 H5 -3.0411 -5.3588 1.1777 H 1 UNK 0.0519 23 H6 -3.7578 -5.3877 -0.4156 H 1 UNK 0.0519 24 H7 -4.0444 -5.3795 -2.3548 H 1 UNK 0.0595 25 H8 -6.8936 -5.0339 -1.4241 H 1 UNK 0.0255 26 H9 -5.5205 -5.3389 -0.3875 H 1 UNK 0.0255 27 H10 -6.0408 -6.5554 -1.5287 H 1 UNK 0.0255 28 H11 -6.5548 -4.6756 -3.8734 H 1 UNK 0.0255 29 H12 -5.7019 -6.1970 -3.9780 H 1 UNK 0.0255 30 H13 -4.9446 -4.7298 -4.5498 H 1 UNK 0.0255 31 H14 -1.7734 -0.8186 -1.1989 H 1 UNK 0.0595 32 H15 -2.9692 1.1382 -3.1596 H 1 UNK 0.0255 33 H16 -1.7008 -0.0082 -3.5201 H 1 UNK 0.0255 34 H17 -1.4050 1.2976 -2.3973 H 1 UNK 0.0255 35 H18 -4.0627 1.1259 -0.9131 H 1 UNK 0.0255 36 H19 -2.4985 1.2853 -0.1508 H 1 UNK 0.0255 37 H20 -3.5590 -0.0291 0.2975 H 1 UNK 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 FDBD02244 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0144 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK -0.0018 5 C4 2.5582 0.1909 -0.4099 C.2 1 UNK -0.0587 6 C5 3.2550 0.1173 -1.5198 C.2 1 UNK 0.0569 7 Br 2.7446 -1.0953 -2.8780 Br 1 UNK -0.0427 8 Br1 4.7693 1.2240 -1.7605 Br 1 UNK -0.0427 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK 0.0689 10 C7 1.3170 0.1595 2.2348 C.2 1 UNK 0.3116 11 O 1.2473 1.3628 2.1506 O.2 1 UNK -0.2505 12 O1 1.9427 -0.4051 3.2796 O.3 1 UNK -0.4595 13 C8 2.5120 0.4913 4.2699 C.3 1 UNK 0.1204 14 C9 3.1685 -0.3162 5.3599 C.ar 1 UNK 0.0277 15 C10 2.5562 -0.7887 6.5435 C.ar 1 UNK -0.0140 16 C11 3.4993 -1.4593 7.2291 C.ar 1 UNK 0.1095 17 C12 3.3046 -2.1415 8.5587 C.3 1 UNK 0.0307 18 C13 2.8733 -3.5677 8.3332 C.ar 1 UNK -0.0401 19 C14 1.5295 -3.8759 8.2333 C.ar 1 UNK -0.0582 20 C15 1.1338 -5.1841 8.0264 C.ar 1 UNK -0.0615 21 C16 2.0821 -6.1842 7.9190 C.ar 1 UNK -0.0617 22 C17 3.4260 -5.8759 8.0180 C.ar 1 UNK -0.0615 23 C18 3.8218 -4.5670 8.2206 C.ar 1 UNK -0.0582 24 O2 4.6438 -1.4183 6.5276 O.2 1 UNK -0.4671 25 C19 4.4478 -0.7307 5.3907 C.ar 1 UNK 0.0985 26 H -1.0194 1.8680 0.1730 H 1 UNK 0.0235 27 H1 0.3352 1.8925 -0.9305 H 1 UNK 0.0235 28 H2 0.6136 1.8868 0.7945 H 1 UNK 0.0235 29 H3 -2.1048 -0.0924 -0.3591 H 1 UNK 0.0235 30 H4 -1.3477 -1.6554 -0.1672 H 1 UNK 0.0235 31 H5 -1.1313 -0.7559 -1.6495 H 1 UNK 0.0235 32 H6 1.7202 -1.4375 -0.8901 H 1 UNK 0.0357 33 H7 2.8368 0.8527 0.3313 H 1 UNK 0.0591 34 H8 0.4270 -1.4701 1.8656 H 1 UNK 0.0425 35 H9 1.7363 1.0957 4.6917 H 1 UNK 0.0750 36 H10 3.2411 1.1208 3.8040 H 1 UNK 0.0750 37 H11 1.5742 -0.6464 6.8270 H 1 UNK 0.0656 38 H12 2.5521 -1.6254 9.1175 H 1 UNK 0.0392 39 H13 4.2251 -2.1293 9.1040 H 1 UNK 0.0392 40 H14 0.8216 -3.1292 8.3132 H 1 UNK 0.0620 41 H15 0.1305 -5.4142 7.9521 H 1 UNK 0.0618 42 H16 1.7868 -7.1610 7.7649 H 1 UNK 0.0618 43 H17 4.1338 -6.6229 7.9407 H 1 UNK 0.0618 44 H18 4.8253 -4.3359 8.2878 H 1 UNK 0.0620 45 H19 5.1582 -0.5509 4.6640 H 1 UNK 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 FDBD01965 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK 0.1296 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK -0.1840 3 S -0.0379 2.9416 0.0182 S.3 1 UNK -0.0637 4 H 1.0463 3.4134 -0.6537 H 1 UNK 0.1181 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBD02335 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3084 1.8122 0.1984 C.3 1 UNK -0.0390 2 C1 0.4776 0.3178 0.1025 C.ar 1 UNK -0.0377 3 C2 0.5699 -0.2868 -1.1310 C.ar 1 UNK -0.0491 4 C3 0.7273 -1.6720 -1.2198 C.ar 1 UNK -0.0002 5 C4 0.7910 -2.4439 -0.0567 C.ar 1 UNK -0.0520 6 C5 0.6986 -1.8392 1.1763 C.ar 1 UNK -0.0488 7 C6 0.5466 -0.4532 1.2651 C.ar 1 UNK 0.0396 8 C7 0.4475 0.1960 2.5891 C.2 1 UNK 0.2447 9 O 0.4271 1.4086 2.6715 O.2 1 UNK -0.2702 10 N 0.3797 -0.5565 3.7052 N.am 1 UNK -0.3026 11 C8 0.2814 0.0869 5.0177 C.3 1 UNK 0.0875 12 C9 0.2203 -0.9688 6.0914 C.2 1 UNK 0.2005 13 N1 0.2576 -2.2181 5.7707 N.2 1 UNK -0.2445 14 C10 0.3732 -3.2392 6.8148 C.3 1 UNK 0.1380 15 C11 -0.9103 -4.0708 6.8592 C.3 1 UNK 0.4090 16 F -1.1075 -4.6906 5.6206 F 1 UNK -0.1687 17 F1 -0.8000 -5.0459 7.8563 F 1 UNK -0.1687 18 F2 -1.9972 -3.2363 7.1414 F 1 UNK -0.1687 19 O1 0.1265 -0.6076 7.3880 O.2 1 UNK -0.4946 20 C12 0.8258 -2.3204 -2.5422 C.2 1 UNK 0.0917 21 N2 0.7861 -1.7195 -3.6840 N.2 1 UNK -0.0876 22 O2 0.9127 -2.6075 -4.7770 O.2 1 UNK -0.3726 23 C13 0.6344 -3.9371 -4.2930 C.3 1 UNK 0.2625 24 C14 0.9976 -3.8066 -2.7928 C.3 1 UNK 0.0489 25 C15 -0.8212 -4.2831 -4.4734 C.ar 1 UNK 0.0102 26 C16 -1.4483 -5.1234 -3.5727 C.ar 1 UNK -0.0360 27 C17 -2.7845 -5.4418 -3.7381 C.ar 1 UNK 0.0427 28 C18 -3.4931 -4.9186 -4.8047 C.ar 1 UNK -0.0250 29 C19 -2.8651 -4.0773 -5.7055 C.ar 1 UNK 0.0427 30 C20 -1.5302 -3.7555 -5.5362 C.ar 1 UNK -0.0360 31 Cl -3.7534 -3.4208 -7.0447 Cl 1 UNK -0.0835 32 Cl1 -3.5716 -6.4982 -2.6074 Cl 1 UNK -0.0835 33 C21 1.5298 -4.9691 -4.9816 C.3 1 UNK 0.4366 34 F3 2.8722 -4.6499 -4.7505 F 1 UNK -0.1661 35 F4 1.2574 -6.2408 -4.4660 F 1 UNK -0.1661 36 F5 1.2786 -4.9602 -6.3578 F 1 UNK -0.1661 37 H 0.2557 2.0998 1.2277 H 1 UNK 0.0278 38 H1 -0.5934 2.1017 -0.2995 H 1 UNK 0.0278 39 H2 1.1428 2.2961 -0.2649 H 1 UNK 0.0278 40 H3 0.5228 0.2833 -1.9899 H 1 UNK 0.0627 41 H4 0.9073 -3.4672 -0.1222 H 1 UNK 0.0624 42 H5 0.7416 -2.4096 2.0352 H 1 UNK 0.0625 43 H6 0.3962 -1.5386 3.6385 H 1 UNK 0.1495 44 H7 -0.6043 0.6860 5.0558 H 1 UNK 0.0559 45 H8 1.1387 0.7073 5.1759 H 1 UNK 0.0559 46 H9 0.5240 -2.7652 7.7621 H 1 UNK 0.0599 47 H10 1.2044 -3.8775 6.5990 H 1 UNK 0.0599 48 H11 0.0994 0.2996 7.6208 H 1 UNK 0.2934 49 H12 0.3326 -4.3812 -2.1824 H 1 UNK 0.0376 50 H13 1.9766 -4.1687 -2.5576 H 1 UNK 0.0376 51 H14 -0.9197 -5.5133 -2.7767 H 1 UNK 0.0636 52 H15 -4.4898 -5.1558 -4.9284 H 1 UNK 0.0647 53 H16 -1.0637 -3.1214 -6.2036 H 1 UNK 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 FDBD02298 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0530 1.6319 0.5848 C.2 1 UNK -0.1023 2 C1 -0.0765 0.3283 0.4575 C.2 1 UNK -0.0867 3 C2 1.2119 -0.4360 0.2930 C.3 1 UNK -0.0064 4 C3 1.3020 -1.5028 1.3536 C.2 1 UNK 0.0013 5 C4 0.9310 -2.7615 1.1682 C.2 1 UNK -0.0255 6 C5 0.3692 -3.3108 -0.1178 C.3 1 UNK -0.0397 7 C6 1.1501 -3.5676 2.4239 C.3 1 UNK 0.1315 8 C7 1.7338 -2.5813 3.4509 C.3 1 UNK 0.0512 9 C8 1.8134 -1.2696 2.6996 C.2 1 UNK 0.1634 10 O 2.2209 -0.2147 3.1393 O.2 1 UNK -0.2922 11 O1 -0.1115 -4.1034 2.9031 O.3 1 UNK -0.4562 12 C9 -0.0657 -5.2690 3.5672 C.2 1 UNK 0.3118 13 O2 0.9936 -5.8232 3.7423 O.2 1 UNK -0.2505 14 C10 -1.3353 -5.8863 4.0945 C.3 1 UNK 0.0677 15 C11 -1.3668 -6.2849 5.5713 C.3 1 UNK -0.0156 16 C12 -2.1587 -7.5386 5.9479 C.3 1 UNK -0.0585 17 C13 -0.1066 -6.0267 6.3997 C.3 1 UNK -0.0585 18 C14 -2.1585 -5.0671 5.0905 C.3 1 UNK -0.0156 19 C15 -1.6297 -3.6839 5.4751 C.3 1 UNK -0.0585 20 C16 -3.6816 -5.1963 5.0232 C.3 1 UNK -0.0585 21 H -0.9352 2.1553 0.6975 H 1 UNK 0.0532 22 H1 0.8478 2.1354 0.5724 H 1 UNK 0.0532 23 H2 -0.9772 -0.1752 0.4699 H 1 UNK 0.0570 24 H3 2.0396 0.2350 0.3908 H 1 UNK 0.0356 25 H4 1.2350 -0.8922 -0.6746 H 1 UNK 0.0356 26 H5 0.3187 -2.5297 -0.8473 H 1 UNK 0.0276 27 H6 -0.6125 -3.6982 0.0586 H 1 UNK 0.0276 28 H7 1.0025 -4.0945 -0.4777 H 1 UNK 0.0276 29 H8 1.8036 -4.3977 2.2543 H 1 UNK 0.0786 30 H9 2.7055 -2.8959 3.7698 H 1 UNK 0.0385 31 H10 1.1385 -2.5113 4.3372 H 1 UNK 0.0385 32 H11 -1.5423 -6.3855 3.1710 H 1 UNK 0.0424 33 H12 -1.4830 -8.3058 6.2638 H 1 UNK 0.0235 34 H13 -2.7128 -7.8791 5.0982 H 1 UNK 0.0235 35 H14 -2.8341 -7.3078 6.7450 H 1 UNK 0.0235 36 H15 0.3429 -6.9606 6.6657 H 1 UNK 0.0235 37 H16 -0.3675 -5.4905 7.2882 H 1 UNK 0.0235 38 H17 0.5860 -5.4485 5.8246 H 1 UNK 0.0235 39 H18 -0.5600 -3.7032 5.4927 H 1 UNK 0.0235 40 H19 -1.9976 -3.4182 6.4441 H 1 UNK 0.0235 41 H20 -1.9617 -2.9629 4.7575 H 1 UNK 0.0235 42 H21 -3.9429 -6.1967 4.7476 H 1 UNK 0.0235 43 H22 -4.0656 -4.5137 4.2942 H 1 UNK 0.0235 44 H23 -4.1015 -4.9689 5.9807 H 1 UNK 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 FDBD01953 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0180 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1879 3 Cl 0.8741 -0.6013 1.4627 Cl 1 UNK -0.0837 4 Cl1 -1.6894 -0.6281 0.0148 Cl 1 UNK -0.0837 5 Cl2 0.8460 -0.5855 -1.4814 Cl 1 UNK -0.0837 6 H -0.5195 1.8709 0.8907 H 1 UNK 0.0270 7 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0270 8 H2 0.9851 1.8962 0.0028 H 1 UNK 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 FDBD02197 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4608 0.0101 C.3 1 UNK 0.0141 2 N 0.0021 -0.0041 0.0020 N.am 1 UNK -0.2099 3 C1 0.0224 -0.6841 1.1654 C.2 1 UNK 0.2343 4 O 0.0388 -1.8963 1.1588 O.2 1 UNK -0.2742 5 C2 0.0246 0.0623 2.4746 C.3 1 UNK 0.0773 6 S 0.0537 -1.1238 3.8468 S.3 1 UNK -0.0918 7 P 2.0586 -1.8129 3.8390 P.3 1 UNK 0.0996 8 S1 2.4356 -2.6085 2.1966 S.2 1 UNK -0.0263 9 C3 3.1860 -0.4053 4.1055 C.3 1 UNK -0.0068 10 O1 2.2598 -2.8920 5.0168 O.3 1 UNK -0.3466 11 C4 3.5062 -3.5429 5.2715 C.3 1 UNK 0.0421 12 C5 0.0001 -0.6716 -1.1688 C.2 1 UNK 0.4087 13 O2 0.0165 -1.8861 -1.1755 O.2 1 UNK -0.2258 14 O3 -0.0202 0.0075 -2.3306 O.3 1 UNK -0.4533 15 C6 -0.0211 -0.7767 -3.5526 C.3 1 UNK 0.0833 16 H -0.0130 1.8120 1.0208 H 1 UNK 0.0434 17 H1 -0.9010 1.8082 -0.4840 H 1 UNK 0.0434 18 H2 0.8461 1.8321 -0.5006 H 1 UNK 0.0434 19 H3 -0.8567 0.6652 2.5429 H 1 UNK 0.0475 20 H4 0.8903 0.6890 2.5264 H 1 UNK 0.0475 21 H5 3.0523 0.3119 3.3228 H 1 UNK 0.0311 22 H6 4.1979 -0.7531 4.1016 H 1 UNK 0.0311 23 H7 2.9695 0.0515 5.0486 H 1 UNK 0.0311 24 H8 3.3961 -4.2132 6.0983 H 1 UNK 0.0527 25 H9 4.2505 -2.8100 5.5032 H 1 UNK 0.0527 26 H10 3.8052 -4.0930 4.4038 H 1 UNK 0.0527 27 H11 -0.0381 -0.1204 -4.3975 H 1 UNK 0.0661 28 H12 -0.8865 -1.4057 -3.5721 H 1 UNK 0.0661 29 H13 0.8606 -1.3819 -3.5887 H 1 UNK 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 FDBD01921 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0866 2.1839 0.9212 C.3 1 UNK -0.0585 2 C1 -0.2069 0.7127 0.6208 C.3 1 UNK -0.0177 3 C2 0.1313 0.4133 -0.8410 C.3 1 UNK -0.0585 4 C3 0.6310 -0.1602 1.5191 C.ar 1 UNK 0.0039 5 C4 0.0225 -1.0686 2.3638 C.ar 1 UNK -0.0133 6 C5 -1.4797 -1.1863 2.3865 C.3 1 UNK -0.0372 7 C6 0.7906 -1.8699 3.1879 C.ar 1 UNK 0.1317 8 C7 2.1693 -1.7644 3.1694 C.ar 1 UNK 0.0027 9 C8 2.7824 -0.8575 2.3271 C.ar 1 UNK 0.1698 10 C9 2.0140 -0.0564 1.4946 C.ar 1 UNK 0.1507 11 O 2.6149 0.8363 0.6646 O.3 1 UNK -0.5042 12 N 4.2582 -0.7450 2.3078 N.pl3 1 UNK 0.0601 13 O1 4.9324 -1.4523 3.0349 O.2 1 UNK -0.1260 14 O2 4.7983 0.0549 1.5648 O.2 1 UNK -0.1260 15 N1 0.1361 -2.8423 4.0919 N.pl3 1 UNK 0.0568 16 O3 0.8000 -3.4613 4.9040 O.2 1 UNK -0.1261 17 O4 -1.0665 -3.0234 4.0237 O.2 1 UNK -0.1261 18 H -0.5083 2.8037 0.2834 H 1 UNK 0.0235 19 H1 1.1232 2.3836 0.7467 H 1 UNK 0.0235 20 H2 -0.1498 2.3932 1.9435 H 1 UNK 0.0235 21 H3 -1.2435 0.5130 0.7952 H 1 UNK 0.0345 22 H4 1.1679 0.6130 -1.0154 H 1 UNK 0.0235 23 H5 -0.4636 1.0331 -1.4789 H 1 UNK 0.0235 24 H6 -0.0740 -0.6156 -1.0511 H 1 UNK 0.0235 25 H7 -1.9023 -0.4937 1.6889 H 1 UNK 0.0278 26 H8 -1.8399 -0.9666 3.3698 H 1 UNK 0.0278 27 H9 -1.7636 -2.1821 2.1169 H 1 UNK 0.0278 28 H10 2.7406 -2.3637 3.7854 H 1 UNK 0.0664 29 H11 2.0953 1.3769 0.1027 H 1 UNK 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 FDBD02139 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2794 0.7151 -1.4411 C.3 1 UNK -0.0411 2 C1 -0.3738 -0.7589 -1.0418 C.3 1 UNK 0.0525 3 O 0.7016 -1.4845 -1.6411 O.3 1 UNK -0.3236 4 P 0.9623 -3.0497 -1.3688 P.3 1 UNK 0.2309 5 S -0.6570 -3.9697 -1.4340 S.2 1 UNK 0.0032 6 O1 1.9559 -3.6319 -2.4940 O.3 1 UNK -0.3236 7 C2 2.1388 -5.0306 -2.7224 C.3 1 UNK 0.0525 8 C3 3.1457 -5.2348 -3.8561 C.3 1 UNK -0.0411 9 S1 1.8394 -3.2976 0.5452 S.3 1 UNK -0.0496 10 C4 0.6866 -2.4226 1.6388 C.3 1 UNK 0.1018 11 C5 -0.6446 -3.1756 1.6839 C.3 1 UNK 0.0514 12 Cl -0.3474 -4.8951 2.1374 Cl 1 UNK -0.1226 13 N 1.2528 -2.3505 2.9880 N.am 1 UNK -0.2198 14 C6 1.9707 -3.3307 3.5656 C.2 1 UNK 0.2548 15 O2 2.2474 -4.3993 3.0593 O.2 1 UNK -0.2695 16 C7 2.3664 -2.8893 4.9197 C.ar 1 UNK 0.0494 17 C8 3.0946 -3.4622 5.9500 C.ar 1 UNK -0.0489 18 C9 3.2887 -2.7585 7.1283 C.ar 1 UNK -0.0610 19 C10 2.7611 -1.4901 7.2820 C.ar 1 UNK -0.0610 20 C11 2.0306 -0.9044 6.2599 C.ar 1 UNK -0.0489 21 C12 1.8284 -1.5960 5.0764 C.ar 1 UNK 0.0494 22 C13 1.1281 -1.2932 3.8103 C.2 1 UNK 0.2548 23 O3 0.5378 -0.2628 3.5557 O.2 1 UNK -0.2695 24 H -1.0846 1.2584 -0.9924 H 1 UNK 0.0252 25 H1 -0.3410 0.8008 -2.5059 H 1 UNK 0.0252 26 H2 0.6534 1.1168 -1.1043 H 1 UNK 0.0252 27 H3 -1.3066 -1.1607 -1.3786 H 1 UNK 0.0561 28 H4 -0.3123 -0.8447 0.0230 H 1 UNK 0.0561 29 H5 1.2029 -5.4733 -2.9926 H 1 UNK 0.0561 30 H6 2.5075 -5.4925 -1.8304 H 1 UNK 0.0561 31 H7 2.7770 -4.7729 -4.7481 H 1 UNK 0.0252 32 H8 3.2827 -6.2821 -4.0272 H 1 UNK 0.0252 33 H9 4.0816 -4.7921 -3.5859 H 1 UNK 0.0252 34 H10 0.5240 -1.4326 1.2669 H 1 UNK 0.0637 35 H11 -1.1096 -3.1359 0.7210 H 1 UNK 0.0457 36 H12 -1.2869 -2.7214 2.4092 H 1 UNK 0.0457 37 H13 3.4908 -4.4088 5.8405 H 1 UNK 0.0625 38 H14 3.8309 -3.1845 7.8962 H 1 UNK 0.0618 39 H15 2.9121 -0.9757 8.1638 H 1 UNK 0.0618 40 H16 1.6390 0.0428 6.3799 H 1 UNK 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 FDBD01937 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0190 1.5493 0.0106 C.1 1 UNK -0.0151 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK 0.0076 3 S1 -0.0401 3.1027 0.0191 S.2 1 UNK 0.0076 @BOND 1 1 2 2 2 1 3 2 @MOLECULE FDBD02328 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0880 3 O -1.3601 -0.5067 0.0123 O.3 1 UNK -0.4796 4 C2 -1.5187 -1.8462 0.0066 C.2 1 UNK 0.2115 5 S -0.1471 -2.8705 -0.0120 S.2 1 UNK -0.0033 6 S1 -3.0916 -2.5221 0.0180 S.3 1 UNK -0.0033 7 S2 -2.6196 -4.5272 0.0028 S.3 1 UNK -0.0033 8 C3 -2.3924 -4.7919 1.6788 C.2 1 UNK 0.2115 9 S3 -2.5891 -3.4993 2.7840 S.2 1 UNK -0.0033 10 O1 -2.0584 -6.0190 2.1287 O.3 1 UNK -0.4796 11 C4 -1.8819 -6.1701 3.5620 C.3 1 UNK 0.0880 12 C5 -1.5083 -7.6194 3.8798 C.3 1 UNK -0.0306 13 H 0.9851 1.8962 0.0028 H 1 UNK 0.0262 14 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0262 15 H2 -0.5362 1.8802 -0.8565 H 1 UNK 0.0262 16 H3 0.5196 -0.3585 0.8689 H 1 UNK 0.0694 17 H4 0.5030 -0.3492 -0.8783 H 1 UNK 0.0694 18 H5 -2.7939 -5.9190 4.0621 H 1 UNK 0.0694 19 H6 -1.1011 -5.5191 3.8958 H 1 UNK 0.0694 20 H7 -2.2891 -8.2704 3.5459 H 1 UNK 0.0262 21 H8 -1.3782 -7.7308 4.9360 H 1 UNK 0.0262 22 H9 -0.5963 -7.8705 3.3797 H 1 UNK 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 FDBD02310 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6793 1.2717 0.0390 C.3 1 UNK -0.0388 2 C1 -0.9996 -0.1954 -0.0884 C.ar 1 UNK -0.0363 3 C2 -0.9129 -0.8179 -1.3174 C.ar 1 UNK -0.0044 4 C3 -1.2065 -2.1642 -1.4357 C.ar 1 UNK -0.0550 5 C4 -1.5880 -2.8944 -0.3244 C.ar 1 UNK -0.0608 6 C5 -1.6776 -2.2823 0.9092 C.ar 1 UNK -0.0538 7 C6 -1.3782 -0.9271 1.0350 C.ar 1 UNK -0.0146 8 C7 -1.4727 -0.2634 2.3589 C.ar 1 UNK -0.0176 9 C8 -0.4155 0.5132 2.8287 C.ar 1 UNK -0.0540 10 C9 -0.5089 1.1286 4.0606 C.ar 1 UNK -0.0612 11 C10 -1.6493 0.9755 4.8283 C.ar 1 UNK -0.0617 12 C11 -2.7015 0.2053 4.3670 C.ar 1 UNK -0.0612 13 C12 -2.6211 -0.4099 3.1341 C.ar 1 UNK -0.0540 14 C13 -0.4980 -0.0290 -2.5325 C.3 1 UNK 0.1432 15 O -0.3361 -0.9141 -3.6427 O.2 1 UNK -0.3887 16 N -0.0882 -0.2567 -4.8720 N.2 1 UNK -0.0879 17 C14 0.1877 -0.9470 -5.9305 C.2 1 UNK 0.0970 18 C15 0.4230 -2.4316 -5.8217 C.3 1 UNK 0.0394 19 S 1.1047 -2.8174 -4.1855 S.3 1 UNK -0.1578 20 C16 1.3161 -4.6180 -4.2457 C.3 1 UNK -0.0177 21 C17 0.2719 -0.2808 -7.2451 C.ar 1 UNK 0.0030 22 C18 0.5638 -1.0246 -8.3904 C.ar 1 UNK -0.0512 23 C19 0.6410 -0.3977 -9.6164 C.ar 1 UNK -0.0400 24 C20 0.4298 0.9672 -9.7144 C.ar 1 UNK 0.0761 25 C21 0.1394 1.7124 -8.5814 C.ar 1 UNK 0.1422 26 C22 0.0544 1.0942 -7.3489 C.ar 1 UNK -0.0160 27 F -0.0656 3.0438 -8.6839 F 1 UNK -0.2039 28 Cl 0.5293 1.7487 -11.2613 Cl 1 UNK -0.0806 29 H -0.8008 1.5762 1.0576 H 1 UNK 0.0278 30 H1 -1.3413 1.8367 -0.5835 H 1 UNK 0.0278 31 H2 0.3316 1.4439 -0.2666 H 1 UNK 0.0278 32 H3 -1.1407 -2.6258 -2.3564 H 1 UNK 0.0621 33 H4 -1.8060 -3.8988 -0.4180 H 1 UNK 0.0618 34 H5 -1.9658 -2.8271 1.7370 H 1 UNK 0.0624 35 H6 0.4357 0.6280 2.2566 H 1 UNK 0.0624 36 H7 0.2735 1.7040 4.4096 H 1 UNK 0.0618 37 H8 -1.7153 1.4377 5.7487 H 1 UNK 0.0618 38 H9 -3.5482 0.0904 4.9457 H 1 UNK 0.0618 39 H10 -3.4101 -0.9774 2.7871 H 1 UNK 0.0624 40 H11 0.4283 0.4689 -2.3353 H 1 UNK 0.0775 41 H12 -1.2510 0.6960 -2.7612 H 1 UNK 0.0775 42 H13 1.1146 -2.7395 -6.5779 H 1 UNK 0.0441 43 H14 -0.5036 -2.9502 -5.9534 H 1 UNK 0.0441 44 H15 1.7196 -4.9610 -3.3160 H 1 UNK 0.0341 45 H16 1.9858 -4.8721 -5.0406 H 1 UNK 0.0341 46 H17 0.3676 -5.0830 -4.4161 H 1 UNK 0.0341 47 H18 0.7215 -2.0420 -8.3195 H 1 UNK 0.0624 48 H19 0.8567 -0.9473 -10.4628 H 1 UNK 0.0633 49 H20 -0.1693 1.6475 -6.5070 H 1 UNK 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 FDBD02095 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.4395 -1.3209 6.1463 C.3 1 UNK -0.0411 2 C1 1.2818 -0.9970 5.1999 C.3 1 UNK 0.0525 3 O 1.6128 -1.4268 3.8779 O.3 1 UNK -0.3236 4 P 0.6217 -1.2439 2.6223 P.3 1 UNK 0.2299 5 S -0.0973 0.4752 2.6439 S.2 1 UNK 0.0032 6 O1 1.4416 -1.4655 1.2546 O.3 1 UNK -0.3236 7 C2 0.8066 -1.6751 -0.0083 C.3 1 UNK 0.0525 8 C3 1.8666 -1.7225 -1.1105 C.3 1 UNK -0.0411 9 S1 -0.9450 -2.6668 2.7455 S.3 1 UNK -0.0626 10 C4 -0.0765 -4.2476 2.5526 C.3 1 UNK 0.0568 11 S2 0.8007 -4.6471 4.0893 S.3 1 UNK -0.0626 12 P1 -0.7553 -5.3069 5.3690 P.3 1 UNK 0.2299 13 S3 -2.1105 -4.0284 5.4094 S.2 1 UNK 0.0032 14 O2 -1.3476 -6.6996 4.8199 O.3 1 UNK -0.3236 15 C5 -2.1801 -6.7887 3.6619 C.3 1 UNK 0.0525 16 C6 -2.6196 -8.2403 3.4602 C.3 1 UNK -0.0411 17 O3 -0.1739 -5.5197 6.8552 O.3 1 UNK -0.3236 18 C7 0.6928 -4.5800 7.4939 C.3 1 UNK 0.0525 19 C8 1.1477 -5.1408 8.8428 C.3 1 UNK -0.0411 20 H 2.1917 -0.9991 7.1362 H 1 UNK 0.0252 21 H1 3.3221 -0.8136 5.8168 H 1 UNK 0.0252 22 H2 2.6144 -2.3765 6.1477 H 1 UNK 0.0252 23 H3 1.1069 0.0586 5.1985 H 1 UNK 0.0561 24 H4 0.3992 -1.5043 5.5294 H 1 UNK 0.0561 25 H5 0.1256 -0.8730 -0.2026 H 1 UNK 0.0561 26 H6 0.2707 -2.6010 0.0112 H 1 UNK 0.0561 27 H7 2.4025 -0.7966 -1.1301 H 1 UNK 0.0252 28 H8 1.3911 -1.8795 -2.0561 H 1 UNK 0.0252 29 H9 2.5476 -2.5246 -0.9162 H 1 UNK 0.0252 30 H10 0.6268 -4.1725 1.7497 H 1 UNK 0.0499 31 H11 -0.7849 -5.0195 2.3353 H 1 UNK 0.0499 32 H12 -1.6333 -6.4590 2.8033 H 1 UNK 0.0561 33 H13 -3.0429 -6.1699 3.7945 H 1 UNK 0.0561 34 H14 -1.7568 -8.8591 3.3276 H 1 UNK 0.0252 35 H15 -3.2430 -8.3070 2.5931 H 1 UNK 0.0252 36 H16 -3.1664 -8.5700 4.3188 H 1 UNK 0.0252 37 H17 0.1692 -3.6598 7.6485 H 1 UNK 0.0561 38 H18 1.5472 -4.4044 6.8742 H 1 UNK 0.0561 39 H19 0.2933 -5.3164 9.4625 H 1 UNK 0.0252 40 H20 1.7966 -4.4372 9.3210 H 1 UNK 0.0252 41 H21 1.6713 -6.0610 8.6882 H 1 UNK 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 FDBD01929 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0510 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0145 3 N 0.6878 -0.4765 -1.2033 N.3 1 UNK -0.1890 4 S 1.1892 -2.0514 -1.3071 S.O2 1 UNK 0.1009 5 O 1.8214 -2.1348 -2.5770 O.2 1 UNK -0.1522 6 O1 1.9218 -2.2656 -0.1085 O.2 1 UNK -0.1522 7 C2 -0.3464 -3.0170 -1.2959 C.3 1 UNK 0.4443 8 C3 -0.0124 -4.5072 -1.3884 C.3 1 UNK 0.3999 9 C4 -1.3076 -5.3217 -1.3789 C.3 1 UNK 0.3857 10 C5 -0.9736 -6.8119 -1.4715 C.3 1 UNK 0.3841 11 C6 -2.2688 -7.6264 -1.4620 C.3 1 UNK 0.3841 12 C7 -1.9348 -9.1166 -1.5545 C.3 1 UNK 0.3868 13 C8 -3.2300 -9.9311 -1.5450 C.3 1 UNK 0.4087 14 C9 -2.8960 -11.4213 -1.6375 C.3 1 UNK 0.4603 15 F -2.1049 -11.7906 -0.5445 F 1 UNK -0.1648 16 F1 -4.0803 -12.1660 -1.6289 F 1 UNK -0.1648 17 F2 -2.1975 -11.6699 -2.8239 F 1 UNK -0.1648 18 F3 -3.9285 -9.6825 -0.3586 F 1 UNK -0.1889 19 F4 -4.0212 -9.5617 -2.6381 F 1 UNK -0.1889 20 F5 -1.2363 -9.3652 -2.7409 F 1 UNK -0.1919 21 F6 -1.1437 -9.4860 -0.4614 F 1 UNK -0.1919 22 F7 -2.9673 -7.3778 -0.2756 F 1 UNK -0.1920 23 F8 -3.0599 -7.2570 -2.5551 F 1 UNK -0.1920 24 F9 -0.2751 -7.0605 -2.6578 F 1 UNK -0.1920 25 F10 -0.1825 -7.1813 -0.3784 F 1 UNK -0.1920 26 F11 -2.0061 -5.0731 -0.1925 F 1 UNK -0.1919 27 F12 -2.0987 -4.9523 -2.4720 F 1 UNK -0.1919 28 F13 0.6861 -4.7558 -2.5748 F 1 UNK -0.1901 29 F14 0.7787 -4.8766 -0.2953 F 1 UNK -0.1901 30 F15 -1.0449 -2.7684 -0.1095 F 1 UNK -0.1726 31 F16 -1.1375 -2.6476 -2.3890 F 1 UNK -0.1726 32 H -0.5195 1.8709 0.8907 H 1 UNK 0.0242 33 H1 -0.5362 1.8802 -0.8565 H 1 UNK 0.0242 34 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0242 35 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0438 36 H4 0.5196 -0.3585 0.8689 H 1 UNK 0.0438 37 H5 1.5181 0.1050 -1.3167 H 1 UNK 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 FDBD02072 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6628 -3.5352 1.7352 C.3 1 UNK -0.0494 2 C1 -0.8427 -3.4122 1.9784 C.3 1 UNK 0.0079 3 N -1.4236 -2.4978 0.9921 N.pl3 1 UNK -0.3466 4 C2 -1.8149 -2.9971 -0.3284 C.3 1 UNK 0.0079 5 C3 -3.2704 -3.4667 -0.2854 C.3 1 UNK -0.0494 6 C4 -1.5981 -1.1972 1.2997 C.2 1 UNK -0.0612 7 O -1.9922 -0.4186 0.4510 O.co2 1 UNK -0.8167 8 C5 -1.3141 -0.7217 2.6521 C.2 1 UNK 0.0793 9 C6 -2.2430 -0.8431 3.6161 C.2 1 UNK 0.1246 10 C7 -3.6196 -1.3532 3.2761 C.3 1 UNK -0.0049 11 O1 -1.9428 -0.5083 4.8881 O.2 1 UNK -0.4070 12 P -1.9755 -1.7468 5.9163 P.3 1 UNK 0.5324 13 O2 -3.3040 -2.3970 5.8632 O.2 1 UNK -0.2153 14 O3 -0.8396 -2.8126 5.5091 O.3 1 UNK -0.2803 15 C8 0.5515 -2.4888 5.4651 C.3 1 UNK 0.0489 16 O4 -1.6991 -1.2119 7.4095 O.3 1 UNK -0.2803 17 C9 -1.7663 -2.0535 8.5625 C.3 1 UNK 0.0489 18 Cl 0.2229 -0.0001 3.0136 Cl 1 UNK -0.0799 19 H 1.0871 -4.2030 2.4555 H 1 UNK 0.0245 20 H1 1.1192 -2.5720 1.8296 H 1 UNK 0.0245 21 H2 0.8350 -3.9166 0.7504 H 1 UNK 0.0245 22 H3 -1.0149 -3.0308 2.9632 H 1 UNK 0.0460 23 H4 -1.2991 -4.3754 1.8840 H 1 UNK 0.0460 24 H5 -1.1836 -3.8168 -0.6012 H 1 UNK 0.0460 25 H6 -1.7141 -2.2136 -1.0502 H 1 UNK 0.0460 26 H7 -3.3712 -4.2502 0.4364 H 1 UNK 0.0245 27 H8 -3.5562 -3.8314 -1.2499 H 1 UNK 0.0245 28 H9 -3.9017 -2.6470 -0.0126 H 1 UNK 0.0245 29 H10 -3.6726 -1.5658 2.2288 H 1 UNK 0.0308 30 H11 -4.3473 -0.6098 3.5263 H 1 UNK 0.0308 31 H12 -3.8164 -2.2462 3.8318 H 1 UNK 0.0308 32 H13 1.1096 -3.3527 5.1701 H 1 UNK 0.0530 33 H14 0.8742 -2.1695 6.4340 H 1 UNK 0.0530 34 H15 0.7123 -1.7018 4.7583 H 1 UNK 0.0530 35 H16 -1.5458 -1.4782 9.4373 H 1 UNK 0.0530 36 H17 -1.0536 -2.8459 8.4677 H 1 UNK 0.0530 37 H18 -2.7499 -2.4665 8.6458 H 1 UNK 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 FDBD01897 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0549 1.5131 0.0179 C.3 1 UNK -0.0362 2 C1 -0.0161 0.0067 0.0024 C.ar 1 UNK -0.0080 3 C2 -0.0130 -0.6725 -1.2008 C.ar 1 UNK -0.0554 4 C3 0.0221 -2.0544 -1.2158 C.ar 1 UNK -0.0613 5 C4 0.0542 -2.7604 -0.0271 C.ar 1 UNK -0.0583 6 C5 0.0513 -2.0860 1.1783 C.ar 1 UNK -0.0189 7 C6 0.0223 -0.6990 1.1958 C.ar 1 UNK 0.1361 8 O 0.0194 -0.0330 2.3809 O.3 1 UNK -0.4113 9 C7 1.2123 0.3704 2.8585 C.2 1 UNK 0.4054 10 O1 2.2354 0.0517 2.2855 O.2 1 UNK -0.2260 11 N 1.2713 1.1275 3.9720 N.am 1 UNK -0.2839 12 C8 2.5689 1.5663 4.4915 C.3 1 UNK 0.0032 13 H 0.9629 1.9030 0.0044 H 1 UNK 0.0279 14 H1 -0.5931 1.8718 -0.8595 H 1 UNK 0.0279 15 H2 -0.5626 1.8542 0.9201 H 1 UNK 0.0279 16 H3 -0.0384 -0.1233 -2.1305 H 1 UNK 0.0621 17 H4 0.0241 -2.5835 -2.1573 H 1 UNK 0.0618 18 H5 0.0812 -3.8399 -0.0413 H 1 UNK 0.0619 19 H6 0.0757 -2.6378 2.1064 H 1 UNK 0.0654 20 H7 0.4546 1.3818 4.4294 H 1 UNK 0.1517 21 H8 3.1770 0.6946 4.7332 H 1 UNK 0.0427 22 H9 3.0779 2.1667 3.7376 H 1 UNK 0.0427 23 H10 2.4171 2.1640 5.3903 H 1 UNK 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 FDBD02178 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4261 10 C4 2.4668 -3.4464 -2.8041 C.ar 1 UNK 0.1297 11 C5 3.5762 -3.8486 -2.0746 C.ar 1 UNK -0.0184 12 C6 4.0643 -5.1334 -2.2139 C.ar 1 UNK -0.0425 13 C7 3.4484 -6.0181 -3.0798 C.ar 1 UNK 0.0388 14 C8 2.3429 -5.6196 -3.8083 C.ar 1 UNK -0.0425 15 C9 1.8472 -4.3378 -3.6680 C.ar 1 UNK -0.0184 16 S1 4.0738 -7.6560 -3.2556 S.O 1 UNK 0.0507 17 O3 5.4320 -7.5238 -2.8593 O.2 1 UNK -0.2524 18 C10 3.1614 -8.5794 -1.9885 C.3 1 UNK 0.0163 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 29 H10 4.0364 -3.1885 -1.4284 H 1 UNK 0.0654 30 H11 4.8893 -5.4331 -1.6712 H 1 UNK 0.0630 31 H12 1.8877 -6.2803 -4.4574 H 1 UNK 0.0630 32 H13 1.0167 -4.0436 -4.2053 H 1 UNK 0.0654 33 H14 2.1387 -8.6790 -2.2869 H 1 UNK 0.0368 34 H15 3.2119 -8.0533 -1.0581 H 1 UNK 0.0368 35 H16 3.5954 -9.5506 -1.8731 H 1 UNK 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 FDBD02019 118 123 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8772 1.4958 -0.5968 C.3 1 UNK -0.0619 2 C1 -0.7621 -0.0262 -0.4912 C.3 1 UNK -0.0185 3 C2 0.0619 -0.5588 -1.6672 C.3 1 UNK 0.1028 4 C3 0.2891 -2.0679 -1.4981 C.3 1 UNK -0.0156 5 C4 -0.8443 -2.8399 -2.1828 C.3 1 UNK -0.0474 6 C5 -0.2421 -3.7933 -3.2141 C.3 1 UNK -0.0257 7 C6 -1.2278 -4.0380 -4.3636 C.3 1 UNK 0.0712 8 C7 -0.6484 -3.4276 -5.6516 C.3 1 UNK 0.0453 9 C8 -1.3193 -4.0427 -6.8711 C.3 1 UNK -0.0530 10 C9 -0.7922 -1.9408 -5.5927 C.2 1 UNK 0.1645 11 O 0.2313 -1.3034 -5.3411 O.2 1 UNK -0.2920 12 C10 -2.0020 -1.1654 -5.8073 C.2 1 UNK -0.0041 13 C11 -2.9323 -1.3812 -6.7239 C.2 1 UNK -0.0733 14 C12 -4.0216 -0.3430 -6.6670 C.3 1 UNK -0.0120 15 C13 -3.5654 0.7162 -5.6576 C.3 1 UNK -0.0089 16 C14 -4.5728 1.0527 -4.6099 C.2 1 UNK -0.0834 17 C15 -5.8658 0.8422 -4.7103 C.2 1 UNK -0.0842 18 C16 -6.3277 0.2085 -5.9939 C.3 1 UNK -0.0171 19 C17 -7.6822 -0.4920 -5.9407 C.3 1 UNK -0.0199 20 C18 -7.5613 -1.6599 -6.9514 C.3 1 UNK 0.0626 21 C19 -6.0647 -1.7610 -7.3331 C.3 1 UNK -0.0226 22 C20 -5.3419 -0.9676 -6.2463 C.3 1 UNK -0.0255 23 O1 -8.3450 -1.3834 -8.1135 O.3 1 UNK -0.3454 24 C21 -9.6814 -1.8849 -8.0461 C.3 1 UNK 0.1883 25 C22 -10.4614 -1.4269 -9.2812 C.3 1 UNK 0.1374 26 C23 -9.8071 -2.0144 -10.5355 C.3 1 UNK 0.1175 27 C24 -9.7636 -3.5403 -10.4082 C.3 1 UNK 0.1128 28 C25 -9.0105 -3.9166 -9.1295 C.3 1 UNK 0.0876 29 C26 -9.0144 -5.4376 -8.9640 C.3 1 UNK -0.0361 30 O2 -9.6530 -3.3130 -8.0045 O.3 1 UNK -0.3431 31 O3 -9.0913 -4.0950 -11.5406 O.3 1 UNK -0.3746 32 C27 -9.9686 -4.5381 -12.5779 C.3 1 UNK 0.0370 33 O4 -10.5702 -1.6507 -11.6877 O.3 1 UNK -0.3744 34 C28 -10.1634 -0.4201 -12.2894 C.3 1 UNK 0.0370 35 O5 -11.8129 -1.8819 -9.1884 O.3 1 UNK -0.3721 36 C29 -12.6914 -0.9643 -8.5341 C.3 1 UNK 0.0371 37 C30 -2.3360 0.0620 -5.0008 C.3 1 UNK 0.0040 38 C31 -1.1415 1.0080 -4.9247 C.3 1 UNK 0.0524 39 C32 -0.3890 0.7591 -3.6359 C.2 1 UNK 0.3079 40 O6 0.4467 1.5528 -3.2720 O.2 1 UNK -0.2508 41 O7 -0.6484 -0.3336 -2.9100 O.3 1 UNK -0.4613 42 O8 -1.4084 -5.4433 -4.5461 O.3 1 UNK -0.3474 43 C33 -2.4746 -5.9976 -3.7728 C.3 1 UNK 0.1603 44 C34 -2.6567 -7.4731 -4.1380 C.3 1 UNK 0.0036 45 C35 -3.7602 -8.0753 -3.2627 C.3 1 UNK -0.0027 46 C36 -3.3900 -7.8825 -1.7889 C.3 1 UNK 0.0054 47 C37 -3.1796 -6.3911 -1.5145 C.3 1 UNK 0.1013 48 C38 -2.7511 -6.1956 -0.0588 C.3 1 UNK -0.0333 49 O9 -2.1626 -5.8870 -2.3827 O.3 1 UNK -0.3428 50 N -4.4753 -8.3909 -0.9396 N.4 1 UNK 0.2349 51 C39 -5.7646 -7.8006 -1.3233 C.3 1 UNK -0.0430 52 C40 -4.5344 -9.8581 -0.9827 C.3 1 UNK -0.0430 53 H -1.4529 1.8678 0.2248 H 1 UNK 0.0231 54 H1 -1.3597 1.7541 -1.5163 H 1 UNK 0.0231 55 H2 0.1005 1.9299 -0.5728 H 1 UNK 0.0231 56 H3 -1.7398 -0.4603 -0.5152 H 1 UNK 0.0298 57 H4 -0.2796 -0.2844 0.4283 H 1 UNK 0.0298 58 H5 1.0013 -0.0469 -1.6889 H 1 UNK 0.0733 59 H6 0.3062 -2.3106 -0.4561 H 1 UNK 0.0301 60 H7 1.2230 -2.3383 -1.9449 H 1 UNK 0.0301 61 H8 -1.5032 -2.1525 -2.6709 H 1 UNK 0.0267 62 H9 -1.3958 -3.3961 -1.4538 H 1 UNK 0.0267 63 H10 -0.0154 -4.7258 -2.7408 H 1 UNK 0.0290 64 H11 0.6488 -3.3536 -3.6114 H 1 UNK 0.0290 65 H12 -2.1708 -3.5865 -4.1360 H 1 UNK 0.0604 66 H13 0.3950 -3.6487 -5.7374 H 1 UNK 0.0403 67 H14 -2.3711 -3.8496 -6.8349 H 1 UNK 0.0237 68 H15 -1.1506 -5.0993 -6.8760 H 1 UNK 0.0237 69 H16 -0.9080 -3.6117 -7.7599 H 1 UNK 0.0237 70 H17 -2.9134 -2.1648 -7.3952 H 1 UNK 0.0579 71 H18 -4.1850 0.0957 -7.6292 H 1 UNK 0.0352 72 H19 -3.3827 1.6485 -6.1499 H 1 UNK 0.0355 73 H20 -4.2272 1.4844 -3.7386 H 1 UNK 0.0572 74 H21 -6.5230 1.0956 -3.9561 H 1 UNK 0.0572 75 H22 -6.3806 0.9972 -6.7150 H 1 UNK 0.0347 76 H23 -8.4649 0.1777 -6.2300 H 1 UNK 0.0296 77 H24 -7.9232 -0.8327 -4.9554 H 1 UNK 0.0296 78 H25 -7.9150 -2.5766 -6.5278 H 1 UNK 0.0597 79 H26 -5.8896 -1.3299 -8.2966 H 1 UNK 0.0293 80 H27 -5.7261 -2.7743 -7.3922 H 1 UNK 0.0293 81 H28 -5.1049 -1.6115 -5.4252 H 1 UNK 0.0313 82 H29 -10.1580 -1.5114 -7.1639 H 1 UNK 0.0938 83 H30 -10.4517 -0.3584 -9.3377 H 1 UNK 0.0674 84 H31 -8.8127 -1.6326 -10.6375 H 1 UNK 0.0650 85 H32 -10.7604 -3.9268 -10.3652 H 1 UNK 0.0649 86 H33 -8.0009 -3.5679 -9.1937 H 1 UNK 0.0621 87 H34 -10.0238 -5.7868 -8.8997 H 1 UNK 0.0255 88 H35 -8.4884 -5.7005 -8.0700 H 1 UNK 0.0255 89 H36 -8.5337 -5.8893 -9.8065 H 1 UNK 0.0255 90 H37 -9.3923 -4.9381 -13.3858 H 1 UNK 0.0524 91 H38 -10.5507 -3.7121 -12.9297 H 1 UNK 0.0524 92 H39 -10.6197 -5.2959 -12.1949 H 1 UNK 0.0524 93 H40 -10.7794 -0.2186 -13.1408 H 1 UNK 0.0524 94 H41 -9.1416 -0.4946 -12.5980 H 1 UNK 0.0524 95 H42 -10.2646 0.3744 -11.5799 H 1 UNK 0.0524 96 H43 -13.6789 -1.3753 -8.5047 H 1 UNK 0.0524 97 H44 -12.7059 -0.0393 -9.0718 H 1 UNK 0.0524 98 H45 -12.3473 -0.7912 -7.5358 H 1 UNK 0.0524 99 H46 -2.5652 -0.1936 -3.9874 H 1 UNK 0.0361 100 H47 -1.4855 2.0209 -4.9480 H 1 UNK 0.0384 101 H48 -0.4930 0.8349 -5.7580 H 1 UNK 0.0384 102 H49 -3.3790 -5.4644 -3.9793 H 1 UNK 0.0910 103 H50 -1.7400 -7.9991 -3.9708 H 1 UNK 0.0316 104 H51 -2.9291 -7.5575 -5.1693 H 1 UNK 0.0316 105 H52 -3.8561 -9.1197 -3.4747 H 1 UNK 0.0322 106 H53 -4.6904 -7.5880 -3.4681 H 1 UNK 0.0322 107 H54 -2.4901 -8.4185 -1.5704 H 1 UNK 0.0877 108 H55 -4.0934 -5.8631 -1.6906 H 1 UNK 0.0651 109 H56 -1.8373 -6.7234 0.1180 H 1 UNK 0.0257 110 H57 -3.5126 -6.5734 0.5910 H 1 UNK 0.0257 111 H58 -2.6037 -5.1532 0.1327 H 1 UNK 0.0257 112 H59 -4.2772 -8.1134 0.0217 H 1 UNK 0.2031 113 H60 -5.9976 -8.0766 -2.3305 H 1 UNK 0.0778 114 H61 -5.7047 -6.7348 -1.2504 H 1 UNK 0.0778 115 H62 -6.5306 -8.1604 -0.6685 H 1 UNK 0.0778 116 H63 -4.7416 -10.1775 -1.9827 H 1 UNK 0.0778 117 H64 -5.3092 -10.2032 -0.3303 H 1 UNK 0.0778 118 H65 -3.5955 -10.2623 -0.6665 H 1 UNK 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 FDBD02073 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0632 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0317 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.0598 4 O 0.7376 -1.9263 -1.2646 O.3 1 UNK -0.2770 5 P 1.4134 -2.7876 -2.4452 P.3 1 UNK 0.5331 6 O1 0.8304 -2.3858 -3.7448 O.2 1 UNK -0.2153 7 O2 3.0009 -2.5203 -2.4634 O.3 1 UNK -0.2770 8 C3 3.8512 -2.8065 -1.3511 C.3 1 UNK 0.0598 9 C4 5.2932 -2.4354 -1.7028 C.3 1 UNK -0.0317 10 C5 6.2036 -2.7418 -0.5119 C.3 1 UNK -0.0632 11 O3 1.1357 -4.3534 -2.1936 O.3 1 UNK -0.4038 12 C6 1.5753 -5.1612 -3.1956 C.ar 1 UNK 0.1322 13 C7 0.7367 -5.4675 -4.2572 C.ar 1 UNK -0.0184 14 C8 1.1818 -6.2879 -5.2749 C.ar 1 UNK -0.0449 15 C9 2.4701 -6.8061 -5.2355 C.ar 1 UNK 0.0078 16 C10 3.3093 -6.4983 -4.1720 C.ar 1 UNK -0.0449 17 C11 2.8638 -5.6735 -3.1580 C.ar 1 UNK -0.0184 18 S 3.0392 -7.8535 -6.5331 S.3 1 UNK -0.1286 19 C12 4.7343 -8.2503 -6.0234 C.3 1 UNK -0.0135 20 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 22 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0285 24 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0285 25 H5 1.7220 -0.1271 -1.2644 H 1 UNK 0.0566 26 H6 0.2007 -0.1431 -2.1237 H 1 UNK 0.0566 27 H7 3.7976 -3.8499 -1.1204 H 1 UNK 0.0566 28 H8 3.5330 -2.2369 -0.5030 H 1 UNK 0.0566 29 H9 5.3468 -1.3920 -1.9336 H 1 UNK 0.0285 30 H10 5.6114 -3.0050 -2.5508 H 1 UNK 0.0285 31 H11 5.8854 -2.1722 0.3361 H 1 UNK 0.0230 32 H12 7.2121 -2.4823 -0.7578 H 1 UNK 0.0230 33 H13 6.1500 -3.7852 -0.2811 H 1 UNK 0.0230 34 H14 -0.2202 -5.0821 -4.2865 H 1 UNK 0.0654 35 H15 0.5576 -6.5160 -6.0644 H 1 UNK 0.0630 36 H16 4.2652 -6.8859 -4.1398 H 1 UNK 0.0630 37 H17 3.4897 -5.4382 -2.3720 H 1 UNK 0.0654 38 H18 5.1844 -8.8928 -6.7511 H 1 UNK 0.0344 39 H19 4.7150 -8.7445 -5.0745 H 1 UNK 0.0344 40 H20 5.3034 -7.3477 -5.9439 H 1 UNK 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 FDBD01984 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0079 -0.3787 -0.3342 C.ar 1 UNK -0.0511 2 C1 2.0584 0.5141 -0.4779 C.ar 1 UNK -0.0244 3 C2 2.7441 0.9347 0.6477 C.ar 1 UNK 0.1292 4 Cl 4.0615 2.0531 0.4823 Cl 1 UNK -0.0620 5 N 2.4076 0.4954 1.8459 N.ar 1 UNK -0.2432 6 C3 1.4138 -0.3541 2.0187 C.ar 1 UNK 0.0356 7 C4 0.6841 -0.8177 0.9407 C.ar 1 UNK 0.0078 8 C5 -0.4505 -1.7876 1.1481 C.3 1 UNK 0.1162 9 O -1.6656 -1.0631 1.3501 O.2 1 UNK -0.4840 10 C6 -2.8063 -1.7890 1.4443 C.2 1 UNK 0.1676 11 C7 -3.0022 -2.6662 2.5288 C.2 1 UNK 0.1371 12 N1 -4.0987 -3.3670 2.6228 N.2 1 UNK -0.0037 13 N2 -5.1035 -3.2659 1.6547 N.pl3 1 UNK -0.0342 14 C8 -6.2693 -4.0298 1.7814 C.ar 1 UNK 0.2333 15 C9 -6.9607 -4.0495 2.9862 C.ar 1 UNK 0.0132 16 C10 -8.1107 -4.8038 3.1092 C.ar 1 UNK -0.0357 17 C11 -8.5751 -5.5406 2.0336 C.ar 1 UNK 0.0597 18 C12 -7.8882 -5.5231 0.8311 C.ar 1 UNK 0.0655 19 C13 -6.7399 -4.7647 0.7012 C.ar 1 UNK 0.0315 20 Cl1 -8.4733 -6.4490 -0.5157 Cl 1 UNK -0.0818 21 Cl2 -10.0206 -6.4887 2.1922 Cl 1 UNK -0.0820 22 C14 -4.9574 -2.4381 0.6013 C.2 1 UNK 0.1618 23 O1 -5.8379 -2.3534 -0.2409 O.co2 1 UNK -0.7735 24 C15 -3.7883 -1.6703 0.4811 C.2 1 UNK 0.1370 25 Cl3 -3.5750 -0.5963 -0.8660 Cl 1 UNK -0.0746 26 H 0.4792 -0.7089 -1.1567 H 1 UNK 0.0623 27 H1 2.3256 0.8606 -1.4125 H 1 UNK 0.0648 28 H2 1.1783 -0.6765 2.9703 H 1 UNK 0.0834 29 H3 -0.2494 -2.3933 2.0069 H 1 UNK 0.0748 30 H4 -0.5473 -2.4130 0.2853 H 1 UNK 0.0748 31 H5 -2.2734 -2.7552 3.2540 H 1 UNK 0.0928 32 H6 -6.6150 -3.5006 3.7889 H 1 UNK 0.0684 33 H7 -8.6245 -4.8182 4.0041 H 1 UNK 0.0635 34 H8 -6.2329 -4.7446 -0.1975 H 1 UNK 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 0 12 10 11 1 13 11 12 2 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 2 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 FDBD02263 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK -0.1188 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK -0.1008 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK 0.0373 4 C3 1.3959 1.9894 -0.0006 C.2 1 UNK 0.0093 5 C4 2.0432 2.3457 -1.1008 C.2 1 UNK -0.0249 6 C5 1.4693 2.2843 -2.4928 C.3 1 UNK -0.0396 7 C6 3.4343 2.8218 -0.7649 C.3 1 UNK 0.1315 8 C7 3.5536 2.7016 0.7646 C.3 1 UNK 0.0512 9 C8 2.2063 2.1657 1.1994 C.2 1 UNK 0.1640 10 O 1.8654 1.9201 2.3377 O.2 1 UNK -0.2922 11 O1 3.6051 4.2037 -1.1765 O.3 1 UNK -0.4562 12 C9 4.8421 4.5855 -1.5311 C.2 1 UNK 0.3119 13 O2 5.7521 3.7913 -1.4985 O.2 1 UNK -0.2505 14 C10 5.0960 6.0048 -1.9696 C.3 1 UNK 0.0689 15 C11 5.4483 6.2374 -3.4402 C.3 1 UNK -0.0011 16 C12 4.9410 7.5011 -4.0858 C.2 1 UNK -0.0499 17 C13 5.0667 7.6727 -5.3818 C.2 1 UNK 0.1029 18 Cl 5.8173 6.4437 -6.3512 Cl 1 UNK -0.0708 19 Cl1 4.4823 9.1284 -6.1254 Cl 1 UNK -0.0708 20 C14 6.5268 6.3774 -2.3631 C.3 1 UNK -0.0143 21 C15 7.0077 7.7898 -2.0242 C.3 1 UNK -0.0585 22 C16 7.5904 5.2805 -2.2816 C.3 1 UNK -0.0585 23 H 0.0315 -2.1718 -0.0098 H 1 UNK 0.1228 24 H1 -0.5187 1.8129 0.8904 H 1 UNK 0.0447 25 H2 -0.5354 1.8223 -0.8567 H 1 UNK 0.0447 26 H3 0.4676 1.9107 -2.4494 H 1 UNK 0.0276 27 H4 2.0668 1.6336 -3.0965 H 1 UNK 0.0276 28 H5 1.4660 3.2650 -2.9208 H 1 UNK 0.0276 29 H6 4.1837 2.2468 -1.2675 H 1 UNK 0.0786 30 H7 3.7430 3.6573 1.2070 H 1 UNK 0.0385 31 H8 4.3631 2.0696 1.0648 H 1 UNK 0.0385 32 H9 4.3689 6.4032 -1.2932 H 1 UNK 0.0425 33 H10 5.3479 5.6701 -4.3418 H 1 UNK 0.0357 34 H11 4.4948 8.2317 -3.5095 H 1 UNK 0.0598 35 H12 6.1908 8.4753 -2.1116 H 1 UNK 0.0235 36 H13 7.7857 8.0738 -2.7016 H 1 UNK 0.0235 37 H14 7.3829 7.8080 -1.0223 H 1 UNK 0.0235 38 H15 7.1514 4.3384 -2.5360 H 1 UNK 0.0235 39 H16 7.9804 5.2351 -1.2862 H 1 UNK 0.0235 40 H17 8.3832 5.5009 -2.9656 H 1 UNK 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 FDBD02008 134 140 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9377 2.0955 -0.3931 C.3 1 UNK -0.0650 2 C1 -1.2251 0.5995 -0.5350 C.3 1 UNK -0.0509 3 C2 -0.8219 0.1333 -1.9354 C.3 1 UNK -0.0171 4 C3 -1.7110 0.8168 -2.9762 C.3 1 UNK -0.0601 5 C4 -0.9921 -1.3838 -2.0366 C.3 1 UNK 0.0708 6 C5 -0.4738 -1.8655 -3.3904 C.3 1 UNK 0.0011 7 C6 1.0561 -1.8511 -3.3811 C.3 1 UNK -0.0566 8 C7 -0.9559 -3.2620 -3.6642 C.2 1 UNK -0.0777 9 C8 -1.9068 -3.8195 -2.9778 C.2 1 UNK -0.0290 10 C9 -2.6266 -3.1226 -1.8527 C.3 1 UNK 0.1935 11 C10 -4.1247 -3.3840 -2.0014 C.3 1 UNK 0.0426 12 C11 -4.8892 -2.8130 -0.8056 C.3 1 UNK 0.1107 13 C12 -4.3077 -3.3707 0.4904 C.3 1 UNK 0.0113 14 C13 -2.8086 -3.0873 0.5534 C.3 1 UNK 0.0690 15 C14 -2.2157 -3.7498 1.8000 C.3 1 UNK -0.0078 16 C15 -2.4902 -2.9267 3.0306 C.2 1 UNK -0.0801 17 C16 -3.0837 -3.4854 4.0586 C.2 1 UNK -0.0475 18 C17 -3.5055 -4.9318 3.9886 C.3 1 UNK -0.0413 19 C18 -3.3324 -2.6995 5.3199 C.3 1 UNK 0.0884 20 C19 -4.8292 -2.7291 5.6535 C.3 1 UNK 0.0048 21 C20 -5.1394 -1.6753 6.7185 C.3 1 UNK -0.0563 22 C21 -5.6033 -2.4297 4.4006 C.2 1 UNK -0.0784 23 C22 -6.8599 -2.8255 4.2279 C.2 1 UNK -0.0652 24 C23 -7.4890 -2.4966 2.9386 C.2 1 UNK -0.0578 25 C24 -8.6720 -2.9586 2.5765 C.2 1 UNK -0.0094 26 C25 -9.6538 -3.8203 3.3228 C.3 1 UNK 0.0724 27 O -10.8653 -3.9053 2.5735 O.3 1 UNK -0.3661 28 C26 -10.7338 -3.2388 1.3167 C.3 1 UNK 0.1222 29 C27 -11.0273 -4.2144 0.1814 C.3 1 UNK 0.1052 30 C28 -10.5036 -3.6831 -1.1309 C.2 1 UNK -0.0450 31 C29 -9.2409 -3.2810 -1.1635 C.2 1 UNK -0.0658 32 C30 -8.5045 -3.4080 0.1515 C.3 1 UNK 0.1099 33 C31 -7.1237 -2.8202 0.0595 C.2 1 UNK 0.3175 34 O1 -6.7710 -1.9829 0.8560 O.2 1 UNK -0.2501 35 O2 -6.2826 -3.2229 -0.9041 O.3 1 UNK -0.4606 36 C32 -9.3142 -2.6851 1.2254 C.3 1 UNK 0.1344 37 O3 -9.3356 -1.2835 0.9758 O.3 1 UNK -0.3804 38 C33 -11.3806 -3.6132 -2.3544 C.3 1 UNK -0.0413 39 O4 -10.3988 -5.4666 0.4624 O.3 1 UNK -0.3848 40 O5 -2.9136 -1.3467 5.1287 O.3 1 UNK -0.3432 41 C34 -1.5493 -1.1056 5.4789 C.3 1 UNK 0.1628 42 C35 -1.1768 0.3352 5.1194 C.3 1 UNK 0.0273 43 C36 -2.0437 1.2976 5.9371 C.3 1 UNK 0.0915 44 C37 -1.8495 1.0015 7.4274 C.3 1 UNK 0.1137 45 C38 -2.1960 -0.4649 7.6978 C.3 1 UNK 0.0875 46 C39 -1.9473 -0.7843 9.1733 C.3 1 UNK -0.0361 47 O6 -1.3754 -1.3051 6.8832 O.3 1 UNK -0.3456 48 O7 -2.7071 1.8460 8.1978 O.3 1 UNK -0.3429 49 C40 -2.1311 3.1106 8.5309 C.3 1 UNK 0.1626 50 C41 -3.2191 4.0393 9.0764 C.3 1 UNK 0.0272 51 C42 -3.7954 3.4379 10.3619 C.3 1 UNK 0.0911 52 C43 -2.6587 3.2216 11.3657 C.3 1 UNK 0.1073 53 C44 -1.5923 2.3245 10.7317 C.3 1 UNK 0.0871 54 C45 -0.4253 2.1524 11.7060 C.3 1 UNK -0.0361 55 O8 -1.1207 2.9272 9.5246 O.3 1 UNK -0.3456 56 O9 -3.1734 2.5952 12.5424 O.3 1 UNK -0.3867 57 O10 -4.7617 4.3325 10.9169 O.3 1 UNK -0.3770 58 C46 -6.0937 4.1127 10.4486 C.3 1 UNK 0.0369 59 O11 -1.6539 2.6443 5.6607 O.3 1 UNK -0.3770 60 C47 -2.3606 3.2422 4.5721 C.3 1 UNK 0.0369 61 O12 -2.1688 -3.6369 -0.6025 O.3 1 UNK -0.3413 62 O13 -2.3778 -1.7180 -1.9115 O.3 1 UNK -0.3409 63 H -1.2197 2.4215 0.5862 H 1 UNK 0.0230 64 H1 -1.4993 2.6376 -1.1250 H 1 UNK 0.0230 65 H2 0.1069 2.2736 -0.5413 H 1 UNK 0.0230 66 H3 -2.2697 0.4214 -0.3868 H 1 UNK 0.0266 67 H4 -0.6635 0.0574 0.1969 H 1 UNK 0.0266 68 H5 0.2009 0.3903 -2.1161 H 1 UNK 0.0323 69 H6 -2.7338 0.5598 -2.7955 H 1 UNK 0.0233 70 H7 -1.4290 0.4908 -3.9555 H 1 UNK 0.0233 71 H8 -1.5920 1.8778 -2.9054 H 1 UNK 0.0233 72 H9 -0.4383 -1.8573 -1.2530 H 1 UNK 0.0605 73 H10 -0.8401 -1.2137 -4.1558 H 1 UNK 0.0365 74 H11 1.4143 -2.5049 -2.6135 H 1 UNK 0.0236 75 H12 1.4023 -0.8564 -3.1926 H 1 UNK 0.0236 76 H13 1.4217 -2.1820 -4.3307 H 1 UNK 0.0236 77 H14 -0.5143 -3.7987 -4.4271 H 1 UNK 0.0574 78 H15 -2.1824 -4.7855 -3.2141 H 1 UNK 0.0622 79 H16 -4.2943 -4.4390 -2.0566 H 1 UNK 0.0357 80 H17 -4.4723 -2.9074 -2.8941 H 1 UNK 0.0357 81 H18 -4.8093 -1.7460 -0.8055 H 1 UNK 0.0736 82 H19 -4.4705 -4.4276 0.5261 H 1 UNK 0.0326 83 H20 -4.7896 -2.9015 1.3226 H 1 UNK 0.0326 84 H21 -2.6530 -2.0293 0.5902 H 1 UNK 0.0601 85 H22 -1.1578 -3.8488 1.6740 H 1 UNK 0.0332 86 H23 -2.6699 -4.7106 1.9242 H 1 UNK 0.0332 87 H24 -2.2142 -1.9329 3.0650 H 1 UNK 0.0573 88 H25 -3.2541 -5.3306 3.0280 H 1 UNK 0.0275 89 H26 -4.5625 -5.0027 4.1387 H 1 UNK 0.0275 90 H27 -2.9991 -5.4882 4.7494 H 1 UNK 0.0275 91 H28 -2.7785 -3.1336 6.1259 H 1 UNK 0.0650 92 H29 -5.1032 -3.6923 6.0305 H 1 UNK 0.0369 93 H30 -4.8690 -0.7072 6.3517 H 1 UNK 0.0236 94 H31 -4.5807 -1.8895 7.6055 H 1 UNK 0.0236 95 H32 -6.1854 -1.6923 6.9431 H 1 UNK 0.0236 96 H33 -5.1419 -1.8971 3.6466 H 1 UNK 0.0576 97 H34 -7.3706 -3.3392 4.9630 H 1 UNK 0.0615 98 H35 -6.9824 -1.8765 2.2876 H 1 UNK 0.0619 99 H36 -9.8546 -3.3874 4.2805 H 1 UNK 0.0608 100 H37 -9.2440 -4.7995 3.4573 H 1 UNK 0.0608 101 H38 -11.4333 -2.4333 1.2347 H 1 UNK 0.0658 102 H39 -12.0872 -4.3391 0.1039 H 1 UNK 0.0667 103 H40 -8.7959 -2.9109 -2.0179 H 1 UNK 0.0581 104 H41 -8.3967 -4.4432 0.3996 H 1 UNK 0.0489 105 H42 -9.8532 -0.8400 1.6660 H 1 UNK 0.2108 106 H43 -12.3557 -3.9835 -2.1159 H 1 UNK 0.0275 107 H44 -10.9536 -4.2091 -3.1338 H 1 UNK 0.0275 108 H45 -11.4552 -2.5974 -2.6822 H 1 UNK 0.0275 109 H46 -9.4396 -5.3390 0.5299 H 1 UNK 0.2103 110 H47 -0.9186 -1.7823 4.9411 H 1 UNK 0.0911 111 H48 -1.3466 0.4991 4.0758 H 1 UNK 0.0340 112 H49 -0.1437 0.5055 5.3400 H 1 UNK 0.0340 113 H50 -3.0731 1.1688 5.6752 H 1 UNK 0.0624 114 H51 -0.8321 1.1868 7.7019 H 1 UNK 0.0649 115 H52 -3.2260 -0.6374 7.4649 H 1 UNK 0.0621 116 H53 -0.9174 -0.6120 9.4069 H 1 UNK 0.0255 117 H54 -2.1891 -1.8094 9.3620 H 1 UNK 0.0255 118 H55 -2.5614 -0.1549 9.7829 H 1 UNK 0.0255 119 H56 -1.6961 3.5456 7.6554 H 1 UNK 0.0910 120 H57 -3.9976 4.1442 8.3499 H 1 UNK 0.0340 121 H58 -2.7995 5.0011 9.2857 H 1 UNK 0.0340 122 H59 -4.2668 2.5024 10.1439 H 1 UNK 0.0624 123 H60 -2.2257 4.1642 11.6282 H 1 UNK 0.0645 124 H61 -2.0160 1.3671 10.5110 H 1 UNK 0.0621 125 H62 -0.0011 3.1095 11.9271 H 1 UNK 0.0255 126 H63 0.3201 1.5258 11.2626 H 1 UNK 0.0255 127 H64 -0.7787 1.7015 12.6097 H 1 UNK 0.0255 128 H65 -3.5668 1.7402 12.3078 H 1 UNK 0.2100 129 H66 -6.7542 4.8182 10.9078 H 1 UNK 0.0524 130 H67 -6.4012 3.1195 10.7012 H 1 UNK 0.0524 131 H68 -6.1231 4.2358 9.3861 H 1 UNK 0.0524 132 H69 -2.0136 4.2442 4.4290 H 1 UNK 0.0524 133 H70 -3.4079 3.2553 4.7910 H 1 UNK 0.0524 134 H71 -2.1895 2.6748 3.6812 H 1 UNK 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 FDBD01933 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0187 1.4386 0.0350 C.3 1 UNK -0.0376 2 C1 -0.0054 -0.0682 0.0359 C.ar 1 UNK -0.0216 3 C2 0.0058 -0.7597 -1.1576 C.ar 1 UNK -0.0143 4 C3 -0.0164 -2.1473 -1.1579 C.ar 1 UNK 0.1336 5 C4 -0.0499 -2.8449 0.0418 C.ar 1 UNK -0.0172 6 C5 -0.0617 -2.1609 1.2391 C.ar 1 UNK -0.0325 7 C6 -0.0332 -0.7656 1.2438 C.ar 1 UNK 0.0684 8 N -0.0448 -0.0812 2.4334 N.2 1 UNK -0.2402 9 C7 0.7684 -0.4250 3.3902 C.2 1 UNK 0.0840 10 N1 0.8118 0.3055 4.5471 N.pl3 1 UNK -0.3272 11 C8 -0.0568 1.4741 4.7085 C.3 1 UNK 0.0012 12 C9 1.7269 -0.0814 5.6237 C.3 1 UNK 0.0012 13 O -0.0058 -2.8254 -2.3364 O.3 1 UNK -0.4115 14 C10 1.1744 -2.9169 -2.9785 C.2 1 UNK 0.4053 15 O1 2.1822 -2.4742 -2.4636 O.2 1 UNK -0.2260 16 N2 1.2379 -3.4994 -4.1922 N.am 1 UNK -0.2839 17 C11 2.5218 -3.5989 -4.8907 C.3 1 UNK 0.0032 18 H 1.0519 1.7855 0.0490 H 1 UNK 0.0278 19 H1 -0.4770 1.8094 -0.8622 H 1 UNK 0.0278 20 H2 -0.5015 1.8108 0.9176 H 1 UNK 0.0278 21 H3 0.0314 -0.2206 -2.0931 H 1 UNK 0.0658 22 H4 -0.0670 -3.9247 0.0375 H 1 UNK 0.0655 23 H5 -0.0880 -2.7043 2.1721 H 1 UNK 0.0640 24 H6 1.4087 -1.2865 3.2711 H 1 UNK 0.0999 25 H7 -1.0024 1.1652 5.1540 H 1 UNK 0.0428 26 H8 0.4302 2.2018 5.3577 H 1 UNK 0.0428 27 H9 -0.2443 1.9248 3.7340 H 1 UNK 0.0428 28 H10 2.6840 0.4214 5.4853 H 1 UNK 0.0428 29 H11 1.3004 0.2073 6.5844 H 1 UNK 0.0428 30 H12 1.8771 -1.1608 5.6026 H 1 UNK 0.0428 31 H13 0.4335 -3.8527 -4.6033 H 1 UNK 0.1517 32 H14 2.9233 -2.5993 -5.0571 H 1 UNK 0.0427 33 H15 3.2212 -4.1753 -4.2851 H 1 UNK 0.0427 34 H16 2.3761 -4.0961 -5.8497 H 1 UNK 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 16 8 9 2 17 9 10 1 18 9 24 1 19 10 11 1 20 10 12 1 21 11 25 1 22 11 26 1 23 11 27 1 24 12 28 1 25 12 29 1 26 12 30 1 27 13 14 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 FDBD02049 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0188 1.5369 0.0105 C.3 1 UNK -0.0315 2 C1 1.4754 1.9420 -0.0016 C.3 1 UNK 0.0347 3 C2 2.1056 0.8925 -0.9495 C.3 1 UNK -0.0315 4 C3 1.3670 -0.4181 -0.6150 C.3 1 UNK -0.0079 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0079 6 C5 -1.0406 -0.4939 -1.0519 C.3 1 UNK 0.1191 7 C6 -0.7767 0.3891 -2.2776 C.2 1 UNK 0.0585 8 C7 0.3835 0.0374 -2.8021 C.2 1 UNK 0.0585 9 C8 0.9687 -1.1030 -1.9603 C.3 1 UNK 0.1191 10 C9 -0.3586 -1.8276 -1.5298 C.3 1 UNK 0.1662 11 Cl -0.1017 -2.9942 -0.1793 Cl 1 UNK -0.0964 12 Cl1 -1.2176 -2.5810 -2.9245 Cl 1 UNK -0.0964 13 Cl2 2.2401 -2.1079 -2.7506 Cl 1 UNK -0.1087 14 Cl3 1.1203 0.7456 -4.2054 Cl 1 UNK -0.0851 15 Cl4 -1.8246 1.6378 -2.8745 Cl 1 UNK -0.0851 16 Cl5 -2.7481 -0.6178 -0.4865 Cl 1 UNK -0.1087 17 Cl6 1.6811 3.6063 -0.6637 Cl 1 UNK -0.1217 18 H -0.5036 1.9042 0.8908 H 1 UNK 0.0283 19 H1 -0.5581 1.9422 -0.8200 H 1 UNK 0.0283 20 H2 1.9201 1.9584 0.9715 H 1 UNK 0.0466 21 H3 3.1545 0.7945 -0.7622 H 1 UNK 0.0283 22 H4 2.0092 1.1636 -1.9801 H 1 UNK 0.0283 23 H5 1.9689 -1.0420 0.0122 H 1 UNK 0.0326 24 H6 -0.1791 -0.3903 0.9833 H 1 UNK 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 FDBD02053 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0183 1.5004 0.0103 C.2 1 UNK -0.0810 2 C1 1.1769 2.0061 0.0016 C.2 1 UNK -0.0698 3 C2 2.2381 0.9391 -0.0125 C.3 1 UNK 0.0575 4 C3 1.5025 -0.4102 -0.0001 C.3 1 UNK 0.0140 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0105 6 C5 -0.5128 -0.4986 -1.3872 C.3 1 UNK 0.1224 7 C6 0.2228 0.3927 -2.3954 C.2 1 UNK 0.0588 8 C7 1.4992 0.0525 -2.3977 C.2 1 UNK 0.0586 9 C8 1.6976 -1.0882 -1.3923 C.3 1 UNK 0.1209 10 C9 0.3168 -1.8246 -1.5455 C.3 1 UNK 0.1666 11 Cl 0.0072 -2.9963 -0.2106 Cl 1 UNK -0.0964 12 Cl1 0.1122 -2.5770 -3.1712 Cl 1 UNK -0.0964 13 Cl2 3.1900 -2.0796 -1.5940 Cl 1 UNK -0.1086 14 Cl3 2.7409 0.7740 -3.3730 Cl 1 UNK -0.0851 15 Cl4 -0.4988 1.6366 -3.3679 Cl 1 UNK -0.0851 16 Cl5 -2.3009 -0.6380 -1.5717 Cl 1 UNK -0.1083 17 Cl6 3.2395 1.0833 -1.5049 Cl 1 UNK -0.1170 18 H -0.8823 2.0646 0.0216 H 1 UNK 0.0573 19 H1 1.3758 3.0187 0.0041 H 1 UNK 0.0584 20 H2 2.8914 1.0316 0.8299 H 1 UNK 0.0512 21 H3 1.8255 -1.0397 0.8026 H 1 UNK 0.0346 22 H4 -0.5710 -0.3929 0.8176 H 1 UNK 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 FDBD02238 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3782 -0.4193 0.6711 C.3 1 UNK -0.0440 2 C1 1.0550 -1.7315 0.3691 C.2 1 UNK -0.0793 3 C2 2.3035 -1.7485 -0.0272 C.2 1 UNK -0.0809 4 C3 3.0245 -0.4541 -0.3021 C.3 1 UNK -0.0033 5 C4 4.5031 -0.5370 -0.6867 C.3 1 UNK 0.0688 6 C5 5.1269 -1.9068 -0.7617 C.2 1 UNK 0.3116 7 O 5.4887 -2.3484 -1.8265 O.2 1 UNK -0.2505 8 O1 5.2805 -2.6362 0.3546 O.3 1 UNK -0.4596 9 C6 5.8888 -3.9464 0.2073 C.3 1 UNK 0.1190 10 C7 5.9786 -4.6130 1.5559 C.ar 1 UNK 0.0117 11 C8 5.5072 -3.9612 2.6806 C.ar 1 UNK -0.0084 12 C9 5.5881 -4.5718 3.9210 C.ar 1 UNK 0.1667 13 C10 6.1453 -5.8437 4.0327 C.ar 1 UNK 0.1676 14 C11 6.6157 -6.4916 2.9025 C.ar 1 UNK 0.0026 15 C12 6.5270 -5.8780 1.6654 C.ar 1 UNK 0.0510 16 Cl 7.1169 -6.6922 0.2501 Cl 1 UNK -0.0830 17 O2 6.1104 -6.2216 5.3439 O.3 1 UNK -0.4526 18 C13 5.9019 -5.0071 6.0887 C.3 1 UNK 0.2332 19 O3 5.2043 -4.1534 5.1626 O.3 1 UNK -0.4526 20 C14 3.4566 -0.1785 -1.7437 C.3 1 UNK -0.0144 21 C15 3.1235 -1.2381 -2.7959 C.3 1 UNK -0.0585 22 C16 3.4114 1.2715 -2.2298 C.3 1 UNK -0.0585 23 C17 0.2955 -3.0240 0.5229 C.3 1 UNK -0.0440 24 H 1.0667 0.3832 0.5070 H 1 UNK 0.0274 25 H1 0.0567 -0.4104 1.6916 H 1 UNK 0.0274 26 H2 -0.4693 -0.2991 0.0291 H 1 UNK 0.0274 27 H3 2.7933 -2.6484 -0.1511 H 1 UNK 0.0575 28 H4 2.4628 0.0804 0.4352 H 1 UNK 0.0356 29 H5 5.4047 -0.0846 -0.3299 H 1 UNK 0.0425 30 H6 6.8709 -3.8395 -0.2038 H 1 UNK 0.0749 31 H7 5.2912 -4.5455 -0.4476 H 1 UNK 0.0749 32 H8 5.0948 -3.0190 2.5956 H 1 UNK 0.0660 33 H9 7.0325 -7.4323 2.9830 H 1 UNK 0.0670 34 H10 6.8356 -4.5726 6.3789 H 1 UNK 0.1166 35 H11 5.3579 -5.1659 6.9963 H 1 UNK 0.1166 36 H12 3.1839 -2.2108 -2.3541 H 1 UNK 0.0235 37 H13 3.8211 -1.1696 -3.6043 H 1 UNK 0.0235 38 H14 2.1325 -1.0750 -3.1651 H 1 UNK 0.0235 39 H15 3.6586 1.9267 -1.4208 H 1 UNK 0.0235 40 H16 2.4277 1.4982 -2.5846 H 1 UNK 0.0235 41 H17 4.1163 1.4036 -3.0239 H 1 UNK 0.0235 42 H18 -0.7009 -2.8152 0.8523 H 1 UNK 0.0274 43 H19 0.7872 -3.6430 1.2441 H 1 UNK 0.0274 44 H20 0.2610 -3.5316 -0.4184 H 1 UNK 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 FDBD02149 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0584 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0047 3 C2 0.7074 -0.4901 -1.2379 C.ar 1 UNK 0.1364 4 N 0.0050 -0.7019 -2.3325 N.ar 1 UNK -0.1978 5 C3 0.5907 -1.1306 -3.4464 C.ar 1 UNK 0.2215 6 C4 1.9628 -1.3550 -3.4443 C.ar 1 UNK 0.0619 7 C5 2.6673 -1.1195 -2.2696 C.ar 1 UNK 0.2290 8 N1 2.0096 -0.6860 -1.1981 N.ar 1 UNK -0.1975 9 O 4.0062 -1.3241 -2.2182 O.3 1 UNK -0.4078 10 P 4.8817 -0.0309 -2.6094 P.3 1 UNK 0.3620 11 S 4.1854 1.4722 -1.7557 S.2 1 UNK 0.0363 12 O1 6.4066 -0.2543 -2.1438 O.3 1 UNK -0.3050 13 C6 7.3585 0.8083 -2.0603 C.3 1 UNK 0.0464 14 O2 4.8339 0.1872 -4.2039 O.3 1 UNK -0.3050 15 C7 3.6923 0.7134 -4.8835 C.3 1 UNK 0.0464 16 O3 -0.1394 -1.3464 -4.5677 O.3 1 UNK -0.4765 17 C8 -1.5433 -1.0925 -4.4866 C.3 1 UNK 0.0884 18 C9 -2.1944 -1.3901 -5.8388 C.3 1 UNK -0.0306 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0234 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0234 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0234 22 H3 -1.0017 -0.3745 0.0097 H 1 UNK 0.0341 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0341 24 H5 2.4458 -1.6879 -4.2933 H 1 UNK 0.0725 25 H6 8.2990 0.4195 -1.7299 H 1 UNK 0.0529 26 H7 7.0122 1.5435 -1.3643 H 1 UNK 0.0529 27 H8 7.4771 1.2575 -3.0242 H 1 UNK 0.0529 28 H9 3.8950 0.7665 -5.9328 H 1 UNK 0.0529 29 H10 3.4763 1.6933 -4.5120 H 1 UNK 0.0529 30 H11 2.8508 0.0744 -4.7146 H 1 UNK 0.0529 31 H12 -1.7060 -0.0664 -4.2305 H 1 UNK 0.0694 32 H13 -1.9765 -1.7204 -3.7363 H 1 UNK 0.0694 33 H14 -1.7612 -0.7622 -6.5891 H 1 UNK 0.0262 34 H15 -3.2456 -1.2000 -5.7780 H 1 UNK 0.0262 35 H16 -2.0317 -2.4162 -6.0949 H 1 UNK 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 FDBD02251 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.6193 -0.0177 -4.9582 C.3 1 UNK -0.0585 2 C1 4.2840 -0.4176 -4.3274 C.3 1 UNK -0.0144 3 C2 3.0614 -0.2989 -5.2396 C.3 1 UNK -0.0585 4 C3 4.2976 -1.5589 -3.3085 C.3 1 UNK -0.0019 5 C4 5.6252 -2.2035 -3.0035 C.2 1 UNK -0.0567 6 C5 5.7997 -3.4838 -3.2288 C.2 1 UNK 0.1170 7 C6 7.1273 -4.1284 -2.9238 C.3 1 UNK 0.4275 8 F 8.0063 -3.1670 -2.4137 F 1 UNK -0.1651 9 F1 6.9465 -5.1434 -1.9781 F 1 UNK -0.1651 10 F2 7.6615 -4.6733 -4.0964 F 1 UNK -0.1651 11 Cl 4.5014 -4.4357 -3.8783 Cl 1 UNK -0.0794 12 C7 4.0874 -0.1176 -2.8400 C.3 1 UNK 0.0689 13 C8 5.2236 0.5488 -2.1080 C.2 1 UNK 0.3129 14 O 5.3580 1.7482 -2.1648 O.2 1 UNK -0.2504 15 O1 6.0864 -0.1900 -1.3928 O.3 1 UNK -0.4412 16 C9 7.1563 0.5190 -0.7139 C.3 1 UNK 0.2129 17 C10 8.3240 0.6151 -1.6051 C.1 1 UNK 0.1123 18 N 9.2251 0.6893 -2.2929 N.1 1 UNK -0.1923 19 C11 7.5396 -0.2286 0.5372 C.ar 1 UNK 0.0103 20 C12 7.6066 -1.6099 0.5235 C.ar 1 UNK -0.0538 21 C13 7.9582 -2.2987 1.6694 C.ar 1 UNK -0.0579 22 C14 8.2433 -1.6084 2.8318 C.ar 1 UNK -0.0193 23 C15 8.1768 -0.2227 2.8482 C.ar 1 UNK 0.1288 24 C16 7.8291 0.4666 1.6950 C.ar 1 UNK -0.0116 25 O2 8.4566 0.4586 3.9901 O.3 1 UNK -0.4560 26 C17 8.2959 1.8079 3.9836 C.ar 1 UNK 0.1284 27 C18 7.1530 2.3742 4.5299 C.ar 1 UNK -0.0193 28 C19 6.9920 3.7461 4.5220 C.ar 1 UNK -0.0583 29 C20 7.9682 4.5549 3.9699 C.ar 1 UNK -0.0615 30 C21 9.1078 3.9930 3.4245 C.ar 1 UNK -0.0583 31 C22 9.2768 2.6220 3.4358 C.ar 1 UNK -0.0193 32 H 5.4621 0.7866 -5.6461 H 1 UNK 0.0235 33 H1 6.0333 -0.8561 -5.4783 H 1 UNK 0.0235 34 H2 6.2963 0.2960 -4.1913 H 1 UNK 0.0235 35 H3 3.1862 0.5365 -5.8964 H 1 UNK 0.0235 36 H4 2.1843 -0.1561 -4.6437 H 1 UNK 0.0235 37 H5 2.9587 -1.1941 -5.8167 H 1 UNK 0.0235 38 H6 3.7618 -2.4780 -3.1937 H 1 UNK 0.0357 39 H7 6.3970 -1.6376 -2.6174 H 1 UNK 0.0589 40 H8 3.3436 0.3899 -2.2620 H 1 UNK 0.0425 41 H9 6.8239 1.5023 -0.4542 H 1 UNK 0.0948 42 H10 7.3938 -2.1274 -0.3437 H 1 UNK 0.0622 43 H11 8.0078 -3.3294 1.6566 H 1 UNK 0.0619 44 H12 8.5055 -2.1231 3.6870 H 1 UNK 0.0654 45 H13 7.7869 1.4977 1.7025 H 1 UNK 0.0658 46 H14 6.4239 1.7710 4.9417 H 1 UNK 0.0654 47 H15 6.1423 4.1678 4.9285 H 1 UNK 0.0619 48 H16 7.8460 5.5796 3.9649 H 1 UNK 0.0618 49 H17 9.8328 4.5984 3.0086 H 1 UNK 0.0619 50 H18 10.1319 2.2037 3.0372 H 1 UNK 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 FDBD02241 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0131 1.5093 -0.3337 C.3 1 UNK -0.0585 2 C1 0.0186 -0.0127 -0.1769 C.3 1 UNK -0.0144 3 C2 -1.2105 -0.6095 0.5115 C.3 1 UNK -0.0585 4 C3 0.6761 -0.8349 -1.2871 C.3 1 UNK -0.0033 5 C4 0.0630 -2.1708 -1.6197 C.2 1 UNK -0.0803 6 C5 -0.3896 -2.4013 -2.8272 C.2 1 UNK -0.0731 7 C6 -0.3640 -1.4343 -3.9976 C.3 1 UNK -0.0317 8 C7 -0.4198 -2.3431 -5.2506 C.3 1 UNK -0.0491 9 C8 -1.3872 -3.4675 -4.8012 C.3 1 UNK -0.0491 10 C9 -1.0294 -3.6840 -3.3161 C.3 1 UNK -0.0317 11 C10 1.3667 -0.6925 0.0707 C.3 1 UNK 0.0688 12 C11 2.5879 0.1878 0.1413 C.2 1 UNK 0.3116 13 O 2.9588 0.7862 -0.8407 O.2 1 UNK -0.2505 14 O1 3.2634 0.3071 1.2950 O.3 1 UNK -0.4595 15 C12 4.4298 1.1720 1.2896 C.3 1 UNK 0.1204 16 C13 5.0543 1.1817 2.6610 C.ar 1 UNK 0.0277 17 C14 4.7467 2.0657 3.7207 C.ar 1 UNK -0.0140 18 C15 5.5336 1.7219 4.7560 C.ar 1 UNK 0.1095 19 C16 5.5545 2.3895 6.1069 C.3 1 UNK 0.0307 20 C17 4.5629 1.7122 7.0173 C.ar 1 UNK -0.0401 21 C18 3.2552 2.1576 7.0685 C.ar 1 UNK -0.0582 22 C19 2.3456 1.5363 7.9036 C.ar 1 UNK -0.0615 23 C20 2.7435 0.4693 8.6873 C.ar 1 UNK -0.0617 24 C21 4.0509 0.0234 8.6355 C.ar 1 UNK -0.0615 25 C22 4.9595 0.6419 7.7971 C.ar 1 UNK -0.0582 26 O2 6.2972 0.6824 4.3817 O.2 1 UNK -0.4671 27 C23 6.0072 0.3473 3.1139 C.ar 1 UNK 0.0985 28 H -0.4750 1.9529 0.5088 H 1 UNK 0.0235 29 H1 -0.5099 1.7737 -1.2289 H 1 UNK 0.0235 30 H2 1.0204 1.8656 -0.3907 H 1 UNK 0.0235 31 H3 -1.5636 0.0677 1.2609 H 1 UNK 0.0235 32 H4 -0.9467 -1.5406 0.9680 H 1 UNK 0.0235 33 H5 -1.9808 -0.7730 -0.2129 H 1 UNK 0.0235 34 H6 0.9570 -0.6482 -2.3025 H 1 UNK 0.0356 35 H7 -0.0003 -2.9040 -0.8962 H 1 UNK 0.0575 36 H8 0.5354 -0.8548 -3.9901 H 1 UNK 0.0310 37 H9 -1.1726 -0.7343 -3.9656 H 1 UNK 0.0310 38 H10 0.5469 -2.7357 -5.4878 H 1 UNK 0.0268 39 H11 -0.7379 -1.8330 -6.1357 H 1 UNK 0.0268 40 H12 -1.2238 -4.3606 -5.3674 H 1 UNK 0.0268 41 H13 -2.4161 -3.2130 -4.9475 H 1 UNK 0.0268 42 H14 -1.9137 -3.8929 -2.7511 H 1 UNK 0.0310 43 H15 -0.3635 -4.5134 -3.1992 H 1 UNK 0.0310 44 H16 1.7475 -1.3747 0.8018 H 1 UNK 0.0425 45 H17 4.1355 2.1660 1.0247 H 1 UNK 0.0750 46 H18 5.1401 0.8084 0.5768 H 1 UNK 0.0750 47 H19 4.0517 2.8284 3.7032 H 1 UNK 0.0656 48 H20 5.2926 3.4213 5.9989 H 1 UNK 0.0392 49 H21 6.5353 2.3126 6.5276 H 1 UNK 0.0392 50 H22 2.9581 2.9540 6.4832 H 1 UNK 0.0620 51 H23 1.3695 1.8690 7.9420 H 1 UNK 0.0618 52 H24 2.0645 0.0057 9.3110 H 1 UNK 0.0618 53 H25 4.3487 -0.7713 9.2227 H 1 UNK 0.0618 54 H26 5.9338 0.3046 7.7534 H 1 UNK 0.0620 55 H27 6.4417 -0.4202 2.5780 H 1 UNK 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 FDBD02245 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1312 3.0736 0.0686 C.3 1 UNK -0.0440 2 C1 2.5530 4.1348 1.0520 C.2 1 UNK -0.0793 3 C2 2.6382 3.8491 2.3276 C.2 1 UNK -0.0809 4 C3 2.3144 2.4592 2.8117 C.3 1 UNK -0.0033 5 C4 2.6244 2.1301 4.2734 C.3 1 UNK 0.0688 6 C5 3.2300 3.2208 5.1188 C.2 1 UNK 0.3116 7 O 4.1508 2.9698 5.8598 O.2 1 UNK -0.2505 8 O1 2.7466 4.4710 5.0486 O.3 1 UNK -0.4602 9 C6 3.3786 5.4704 5.8912 C.3 1 UNK 0.1120 10 C7 2.7079 6.8032 5.6792 C.2 1 UNK -0.0324 11 C8 2.3935 7.5505 6.7102 C.2 1 UNK 0.0221 12 C9 1.7227 8.8832 6.4982 C.3 1 UNK 0.0080 13 C10 0.2295 8.7188 6.6180 C.ar 1 UNK -0.0422 14 C11 -0.5244 8.4159 5.4996 C.ar 1 UNK -0.0582 15 C12 -1.8941 8.2651 5.6094 C.ar 1 UNK -0.0615 16 C13 -2.5098 8.4167 6.8378 C.ar 1 UNK -0.0617 17 C14 -1.7558 8.7187 7.9563 C.ar 1 UNK -0.0615 18 C15 -0.3856 8.8653 7.8472 C.ar 1 UNK -0.0582 19 Cl 2.7500 7.0044 8.3190 Cl 1 UNK -0.0881 20 C16 1.1740 2.3103 3.8208 C.3 1 UNK -0.0144 21 C17 0.4496 3.5840 4.2611 C.3 1 UNK -0.0585 22 C18 0.3035 1.0559 3.7230 C.3 1 UNK -0.0585 23 C19 2.8767 5.5248 0.5679 C.3 1 UNK -0.0440 24 H 1.9442 2.1582 0.5901 H 1 UNK 0.0274 25 H1 2.9103 2.9225 -0.6491 H 1 UNK 0.0274 26 H2 1.2396 3.3867 -0.4334 H 1 UNK 0.0274 27 H3 2.9271 4.5758 3.0010 H 1 UNK 0.0575 28 H4 2.5535 2.0145 1.8683 H 1 UNK 0.0356 29 H5 3.1703 1.3597 4.7767 H 1 UNK 0.0425 30 H6 4.4149 5.5481 5.6364 H 1 UNK 0.0743 31 H7 3.2842 5.1829 6.9175 H 1 UNK 0.0743 32 H8 2.4960 7.1279 4.7228 H 1 UNK 0.0617 33 H9 1.9637 9.2528 5.5234 H 1 UNK 0.0370 34 H10 2.0656 9.5766 7.2374 H 1 UNK 0.0370 35 H11 -0.0647 8.3023 4.5827 H 1 UNK 0.0620 36 H12 -2.4570 8.0394 4.7744 H 1 UNK 0.0618 37 H13 -3.5324 8.3044 6.9198 H 1 UNK 0.0618 38 H14 -2.2158 8.8347 8.8728 H 1 UNK 0.0618 39 H15 0.1781 9.0841 8.6835 H 1 UNK 0.0620 40 H16 1.1455 4.3960 4.2963 H 1 UNK 0.0235 41 H17 0.0253 3.4355 5.2321 H 1 UNK 0.0235 42 H18 -0.3286 3.8112 3.5628 H 1 UNK 0.0235 43 H19 0.9046 0.2282 3.4092 H 1 UNK 0.0235 44 H20 -0.4784 1.2190 3.0110 H 1 UNK 0.0235 45 H21 -0.1245 0.8432 4.6803 H 1 UNK 0.0235 46 H22 2.7525 5.5706 -0.4939 H 1 UNK 0.0274 47 H23 3.8891 5.7633 0.8192 H 1 UNK 0.0274 48 H24 2.2184 6.2274 1.0347 H 1 UNK 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 FDBD01888 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0764 1.0577 9.1809 C.3 1 UNK -0.0130 2 C1 0.0606 -0.4443 9.0594 C.2 1 UNK 0.1104 3 N -0.0564 -0.9980 7.8961 N.2 1 UNK -0.0712 4 O -0.2487 -0.3091 6.9102 O.3 1 UNK -0.2977 5 C2 -0.2575 -0.9355 5.7194 C.2 1 UNK 0.4392 6 O1 -0.1711 -2.1467 5.6693 O.2 1 UNK -0.2229 7 N1 -0.3621 -0.2197 4.5822 N.am 1 UNK -0.1962 8 C3 -0.4800 -0.9057 3.2931 C.3 1 UNK 0.0193 9 S -0.3575 1.4352 4.6421 S.3 1 UNK 0.0605 10 N2 -1.9700 1.8116 4.6660 N.am 1 UNK -0.1962 11 C4 -2.6570 2.0098 5.9446 C.3 1 UNK 0.0193 12 C5 -2.6503 1.9356 3.5091 C.2 1 UNK 0.4392 13 O2 -3.8124 2.2907 3.5226 O.2 1 UNK -0.2229 14 O3 -2.0427 1.6661 2.3392 O.3 1 UNK -0.2977 15 N3 -2.7325 1.7046 1.3361 N.2 1 UNK -0.0712 16 C6 -2.2301 1.3688 0.1922 C.2 1 UNK 0.1104 17 C7 -0.7623 1.0466 0.0793 C.3 1 UNK -0.0130 18 S1 -3.2619 1.2883 -1.2338 S.3 1 UNK -0.1107 19 C8 -4.8481 1.7611 -0.5011 C.3 1 UNK -0.0123 20 S2 0.2015 -1.4464 10.5019 S.3 1 UNK -0.1107 21 C9 0.1228 -3.0913 9.7508 C.3 1 UNK -0.0123 22 H -0.0191 1.4952 8.2091 H 1 UNK 0.0299 23 H1 0.9991 1.3700 9.6235 H 1 UNK 0.0299 24 H2 -0.7396 1.3744 9.7964 H 1 UNK 0.0299 25 H3 -0.4651 -1.9641 3.4496 H 1 UNK 0.0440 26 H4 0.3395 -0.6266 2.6643 H 1 UNK 0.0440 27 H5 -1.4005 -0.6275 2.8239 H 1 UNK 0.0440 28 H6 -1.9631 1.8721 6.7474 H 1 UNK 0.0440 29 H7 -3.4530 1.3005 6.0355 H 1 UNK 0.0440 30 H8 -3.0567 3.0015 5.9848 H 1 UNK 0.0440 31 H9 -0.3000 1.1481 1.0389 H 1 UNK 0.0299 32 H10 -0.3012 1.7209 -0.6118 H 1 UNK 0.0299 33 H11 -0.6434 0.0420 -0.2694 H 1 UNK 0.0299 34 H12 -5.6047 1.7610 -1.2578 H 1 UNK 0.0344 35 H13 -4.7675 2.7403 -0.0774 H 1 UNK 0.0344 36 H14 -5.1098 1.0614 0.2650 H 1 UNK 0.0344 37 H15 0.1969 -3.8363 10.5152 H 1 UNK 0.0344 38 H16 0.9318 -3.2071 9.0602 H 1 UNK 0.0344 39 H17 -0.8069 -3.2028 9.2330 H 1 UNK 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 FDBD01876 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2494 1.3931 -0.0184 C.3 1 UNK -0.0418 2 C1 -0.0704 -0.1250 0.0458 C.3 1 UNK 0.0946 3 C2 -1.4287 -0.8216 0.1497 C.3 1 UNK -0.0418 4 C3 0.6945 -0.6215 -1.1588 C.2 1 UNK 0.2370 5 O 0.2900 -0.4913 -2.2946 O.2 1 UNK -0.2737 6 N 1.8426 -1.2096 -0.8692 N.am 1 UNK -0.2501 7 C4 2.6849 -1.7370 -1.9456 C.3 1 UNK 0.0102 8 C5 2.2483 -1.3271 0.4380 C.2 1 UNK 0.2028 9 N1 3.3496 -1.8803 0.8558 N.2 1 UNK -0.0500 10 O1 4.0854 -2.4445 0.0660 O.3 1 UNK -0.2968 11 C6 5.2075 -2.9952 0.5631 C.2 1 UNK 0.4258 12 O2 5.4482 -2.9162 1.7518 O.2 1 UNK -0.2241 13 N2 6.0650 -3.6345 -0.2570 N.am 1 UNK -0.2824 14 C7 7.2871 -4.2342 0.2844 C.3 1 UNK 0.0033 15 S 0.9966 -0.5864 1.4509 S.3 1 UNK -0.0712 16 H 0.7257 1.8701 -0.1167 H 1 UNK 0.0248 17 H1 -0.8679 1.6500 -0.8785 H 1 UNK 0.0248 18 H2 -0.7336 1.7408 0.8941 H 1 UNK 0.0248 19 H3 -2.0275 -0.5832 -0.7293 H 1 UNK 0.0248 20 H4 -1.2805 -1.9000 0.2068 H 1 UNK 0.0248 21 H5 -1.9456 -0.4780 1.0457 H 1 UNK 0.0248 22 H6 2.2276 -1.5109 -2.9088 H 1 UNK 0.0433 23 H7 3.6711 -1.2757 -1.8944 H 1 UNK 0.0433 24 H8 2.7827 -2.8169 -1.8344 H 1 UNK 0.0433 25 H9 5.8729 -3.6975 -1.2057 H 1 UNK 0.1517 26 H10 7.8963 -3.4597 0.7503 H 1 UNK 0.0427 27 H11 7.0241 -4.9862 1.0283 H 1 UNK 0.0427 28 H12 7.8501 -4.7029 -0.5227 H 1 UNK 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 FDBD02280 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5460 -1.9646 4.8956 C.3 1 UNK -0.0301 2 C1 3.4581 -0.7809 5.0900 C.2 1 UNK 0.0227 3 C2 3.0092 0.4500 4.8582 C.2 1 UNK -0.0665 4 C3 1.5886 0.6603 4.4013 C.3 1 UNK -0.0024 5 C4 1.0700 2.0987 4.3459 C.3 1 UNK 0.0689 6 C5 2.0188 3.1966 4.7524 C.2 1 UNK 0.3116 7 O 3.1035 3.2830 4.2271 O.2 1 UNK -0.2505 8 O1 1.6590 4.0786 5.6981 O.3 1 UNK -0.4595 9 C6 2.6232 5.1094 6.0393 C.3 1 UNK 0.1230 10 C7 2.0486 5.9998 7.1107 C.ar 1 UNK 0.0657 11 C8 1.3148 7.1195 6.7598 C.ar 1 UNK 0.1680 12 C9 0.7858 7.9385 7.7455 C.ar 1 UNK 0.1670 13 C10 0.9915 7.6363 9.0803 C.ar 1 UNK 0.0540 14 C11 0.4165 8.5265 10.1517 C.3 1 UNK 0.0779 15 O2 -0.8931 8.0710 10.4973 O.3 1 UNK -0.3782 16 C12 -1.5312 8.8507 11.5107 C.3 1 UNK 0.0369 17 C13 1.7249 6.5164 9.4311 C.ar 1 UNK 0.1670 18 C14 2.2498 5.6948 8.4455 C.ar 1 UNK 0.1680 19 F 2.9654 4.6012 8.7880 F 1 UNK -0.2020 20 F1 1.9257 6.2214 10.7341 F 1 UNK -0.2020 21 F2 0.0699 9.0318 7.4030 F 1 UNK -0.2020 22 F3 1.1144 7.4148 5.4568 F 1 UNK -0.2020 23 C15 1.3753 1.3451 3.0499 C.3 1 UNK -0.0144 24 C16 2.6205 1.7639 2.2657 C.3 1 UNK -0.0585 25 C17 0.1866 0.8839 2.2041 C.3 1 UNK -0.0585 26 C18 4.8080 -0.9807 5.5242 C.1 1 UNK 0.0942 27 N 5.8788 -1.1393 5.8686 N.1 1 UNK -0.1912 28 H 1.5846 -1.6246 4.5715 H 1 UNK 0.0284 29 H1 2.4444 -2.4924 5.8208 H 1 UNK 0.0284 30 H2 2.9613 -2.6173 4.1564 H 1 UNK 0.0284 31 H3 3.6338 1.2607 4.9913 H 1 UNK 0.0585 32 H4 1.2500 -0.2498 4.8507 H 1 UNK 0.0357 33 H5 0.2182 2.6121 4.7405 H 1 UNK 0.0425 34 H6 2.8434 5.6935 5.1703 H 1 UNK 0.0750 35 H7 3.5215 4.6526 6.3990 H 1 UNK 0.0750 36 H8 0.3603 9.5313 9.7883 H 1 UNK 0.0612 37 H9 1.0451 8.4948 11.0170 H 1 UNK 0.0612 38 H10 -2.5019 8.4482 11.7121 H 1 UNK 0.0524 39 H11 -1.6271 9.8622 11.1750 H 1 UNK 0.0524 40 H12 -0.9423 8.8256 12.4037 H 1 UNK 0.0524 41 H13 3.3869 2.0665 2.9483 H 1 UNK 0.0235 42 H14 2.3766 2.5803 1.6185 H 1 UNK 0.0235 43 H15 2.9689 0.9377 1.6818 H 1 UNK 0.0235 44 H16 -0.6257 0.6157 2.8468 H 1 UNK 0.0235 45 H17 0.4733 0.0354 1.6186 H 1 UNK 0.0235 46 H18 -0.1190 1.6780 1.5554 H 1 UNK 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 FDBD01963 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.0021 -0.0041 0.0020 O.2 1 UNK 0.0000 2 Si -0.0182 1.4893 0.0102 Si 1 UNK 0.0000 3 O1 -0.0384 2.9827 0.0184 O.2 1 UNK 0.0000 @BOND 1 1 2 2 2 2 3 2 @MOLECULE FDBD02170 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK -0.3050 6 C1 -3.3564 -1.2890 -1.6949 C.3 1 UNK 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK -0.4261 8 C2 -2.0328 -3.1788 0.7387 C.ar 1 UNK 0.1297 9 C3 -2.4385 -3.2382 2.0665 C.ar 1 UNK -0.0183 10 C4 -3.5233 -4.0081 2.4235 C.ar 1 UNK -0.0409 11 C5 -4.2164 -4.7302 1.4481 C.ar 1 UNK 0.0520 12 C6 -3.8050 -4.6676 0.1139 C.ar 1 UNK -0.0409 13 C7 -2.7224 -3.8910 -0.2351 C.ar 1 UNK -0.0183 14 C8 -5.3446 -5.5324 1.8147 C.1 1 UNK 0.0992 15 N -6.2395 -6.1687 2.1056 N.1 1 UNK -0.1909 16 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 17 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 18 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 19 H3 -3.5830 -1.1731 -2.7342 H 1 UNK 0.0529 20 H4 -4.0309 -0.6949 -1.1144 H 1 UNK 0.0529 21 H5 -3.4600 -2.3178 -1.4198 H 1 UNK 0.0529 22 H6 -1.9262 -2.7046 2.7861 H 1 UNK 0.0654 23 H7 -3.8239 -4.0517 3.4098 H 1 UNK 0.0631 24 H8 -4.3117 -5.2025 -0.6087 H 1 UNK 0.0631 25 H9 -2.4229 -3.8379 -1.2213 H 1 UNK 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 FDBD02025 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3132 1.4534 0.0130 C.3 1 UNK -0.0287 2 C1 0.0864 -0.0590 -0.0359 C.3 1 UNK 0.0779 3 N 0.6893 -0.6040 -1.2548 N.pl3 1 UNK -0.2203 4 C2 2.0814 -1.0602 -1.2427 C.3 1 UNK 0.1070 5 C3 2.1397 -2.4821 -0.7469 C.ar 1 UNK 0.0100 6 C4 2.3852 -2.7492 0.5920 C.ar 1 UNK -0.0507 7 C5 2.4297 -4.0715 1.0037 C.ar 1 UNK -0.0244 8 C6 2.2291 -5.0748 0.0717 C.ar 1 UNK 0.1292 9 Cl 2.2821 -6.7358 0.5737 Cl 1 UNK -0.0620 10 N1 1.9976 -4.7829 -1.1941 N.ar 1 UNK -0.2432 11 C7 1.9438 -3.5353 -1.6191 C.ar 1 UNK 0.0360 12 C8 -0.0594 -0.6884 -2.4224 C.2 1 UNK 0.2808 13 C9 -1.3663 -0.9308 -2.3588 C.2 1 UNK 0.1740 14 N2 -2.1499 -1.0973 -3.6042 N.pl3 1 UNK 0.0567 15 O -1.6159 -0.9322 -4.6864 O.2 1 UNK -0.1265 16 O1 -3.3285 -1.3992 -3.5464 O.2 1 UNK -0.1265 17 N3 0.5567 -0.5195 -3.6564 N.pl3 1 UNK -0.2398 18 C10 1.2812 0.7195 -3.9500 C.3 1 UNK 0.0670 19 H -0.1271 1.8515 0.9032 H 1 UNK 0.0266 20 H1 -0.1384 1.9096 -0.8431 H 1 UNK 0.0266 21 H2 1.3637 1.6567 0.0130 H 1 UNK 0.0266 22 H3 -0.9641 -0.2623 -0.0359 H 1 UNK 0.0723 23 H4 0.5380 -0.5153 0.8202 H 1 UNK 0.0723 24 H5 2.6568 -0.4326 -0.5946 H 1 UNK 0.0778 25 H6 2.4814 -1.0114 -2.2339 H 1 UNK 0.0778 26 H7 2.5313 -1.9811 1.2656 H 1 UNK 0.0623 27 H8 2.6101 -4.3052 1.9926 H 1 UNK 0.0648 28 H9 1.7531 -3.3437 -2.6151 H 1 UNK 0.0834 29 H10 -1.8337 -1.0027 -1.4415 H 1 UNK 0.0960 30 H11 0.5063 -1.2325 -4.3334 H 1 UNK 0.2908 31 H12 1.2292 1.3722 -3.1037 H 1 UNK 0.0687 32 H13 0.8387 1.1990 -4.7980 H 1 UNK 0.0687 33 H14 2.3049 0.4922 -4.1627 H 1 UNK 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 FDBD01892 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8367 -0.1900 -1.2753 C.3 1 UNK -0.0647 2 C1 0.0963 0.1840 0.0103 C.3 1 UNK -0.0491 3 C2 0.7262 -0.5526 1.1942 C.3 1 UNK -0.0162 4 C3 0.0690 -0.0844 2.4942 C.3 1 UNK -0.0491 5 C4 0.7950 -0.7101 3.6868 C.3 1 UNK -0.0647 6 C5 0.5173 -2.0361 1.0316 C.ar 1 UNK -0.0408 7 C6 -0.7647 -2.5491 0.9564 C.ar 1 UNK -0.0581 8 C7 -0.9597 -3.9096 0.8072 C.ar 1 UNK -0.0580 9 C8 0.1266 -4.7603 0.7334 C.ar 1 UNK -0.0192 10 C9 1.4134 -4.2482 0.8087 C.ar 1 UNK 0.1335 11 C10 1.6065 -2.8818 0.9522 C.ar 1 UNK -0.0157 12 O 2.4837 -5.0832 0.7367 O.3 1 UNK -0.4115 13 C11 2.8023 -5.5654 -0.4797 C.2 1 UNK 0.4053 14 O1 2.0911 -5.3230 -1.4348 O.2 1 UNK -0.2260 15 N 3.9098 -6.3170 -0.6378 N.am 1 UNK -0.2839 16 C12 4.2564 -6.8415 -1.9610 C.3 1 UNK 0.0032 17 H 0.8376 -1.2737 -1.3920 H 1 UNK 0.0230 18 H1 0.3361 0.2670 -2.1290 H 1 UNK 0.0230 19 H2 1.8640 0.1704 -1.2209 H 1 UNK 0.0230 20 H3 0.1685 1.2596 0.1714 H 1 UNK 0.0268 21 H4 -0.9522 -0.1006 -0.0784 H 1 UNK 0.0268 22 H5 1.7942 -0.3377 1.2292 H 1 UNK 0.0349 23 H6 0.1294 1.0019 2.5611 H 1 UNK 0.0268 24 H7 -0.9768 -0.3914 2.5036 H 1 UNK 0.0268 25 H8 1.8184 -0.3370 3.7256 H 1 UNK 0.0230 26 H9 0.2763 -0.4446 4.6079 H 1 UNK 0.0230 27 H10 0.8076 -1.7944 3.5764 H 1 UNK 0.0230 28 H11 -1.6151 -1.8858 1.0146 H 1 UNK 0.0620 29 H12 -1.9619 -4.3078 0.7487 H 1 UNK 0.0619 30 H13 -0.0262 -5.8231 0.6176 H 1 UNK 0.0654 31 H14 2.6075 -2.4806 1.0110 H 1 UNK 0.0657 32 H15 4.4775 -6.5105 0.1246 H 1 UNK 0.1517 33 H16 5.1771 -7.4209 -1.8925 H 1 UNK 0.0427 34 H17 3.4505 -7.4813 -2.3207 H 1 UNK 0.0427 35 H18 4.3994 -6.0127 -2.6544 H 1 UNK 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 FDBD02130 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2097 1.6545 0.5332 C.3 1 UNK -0.0411 2 C1 -0.0430 0.1483 0.4407 C.3 1 UNK 0.0525 3 O 0.7935 -0.5334 1.3775 O.3 1 UNK -0.3235 4 P 0.8489 -2.1380 1.4979 P.3 1 UNK 0.2348 5 S 1.8111 -2.8357 0.0626 S.2 1 UNK 0.0033 6 O1 1.5702 -2.5481 2.8776 O.3 1 UNK -0.3235 7 C2 2.0526 -3.8670 3.1416 C.3 1 UNK 0.0525 8 C3 2.6791 -3.9112 4.5367 C.3 1 UNK -0.0411 9 S1 -1.1226 -2.9171 1.4724 S.3 1 UNK -0.0038 10 C4 -1.6960 -2.5217 -0.2025 C.3 1 UNK 0.2057 11 N -3.0815 -2.9699 -0.3629 N.am 1 UNK -0.0830 12 C5 -3.4977 -4.2530 -0.7189 C.ar 1 UNK 0.2503 13 C6 -2.8198 -5.4255 -1.0138 C.ar 1 UNK 0.0145 14 C7 -3.5282 -6.5654 -1.3403 C.ar 1 UNK -0.0370 15 C8 -4.9126 -6.5390 -1.3739 C.ar 1 UNK 0.0449 16 C9 -5.5949 -5.3732 -1.0809 C.ar 1 UNK 0.0059 17 C10 -4.8916 -4.2249 -0.7518 C.ar 1 UNK 0.2095 18 O2 -5.2768 -2.9667 -0.4262 O.3 1 UNK -0.3662 19 C11 -4.1874 -2.2196 -0.1878 C.2 1 UNK 0.5997 20 O3 -4.1965 -1.0455 0.1286 O.2 1 UNK -0.1772 21 Cl -5.7947 -7.9762 -1.7864 Cl 1 UNK -0.0834 22 H -0.4166 2.1650 -0.1682 H 1 UNK 0.0252 23 H1 1.2360 1.8584 0.3093 H 1 UNK 0.0252 24 H2 -0.0135 1.9935 1.5232 H 1 UNK 0.0252 25 H3 0.1802 -0.1907 -0.5493 H 1 UNK 0.0561 26 H4 -1.0693 -0.0556 0.6646 H 1 UNK 0.0561 27 H5 2.7891 -4.1302 2.4114 H 1 UNK 0.0561 28 H6 1.2392 -4.5605 3.0938 H 1 UNK 0.0561 29 H7 3.4925 -3.2177 4.5845 H 1 UNK 0.0252 30 H8 3.0403 -4.8988 4.7344 H 1 UNK 0.0252 31 H9 1.9426 -3.6480 5.2669 H 1 UNK 0.0252 32 H10 -1.0753 -3.0185 -0.9186 H 1 UNK 0.1158 33 H11 -1.6430 -1.4643 -0.3573 H 1 UNK 0.1158 34 H12 -1.7883 -5.4467 -0.9895 H 1 UNK 0.0685 35 H13 -3.0246 -7.4391 -1.5598 H 1 UNK 0.0634 36 H14 -6.6265 -5.3577 -1.1071 H 1 UNK 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 FDBD01924 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.0021 -0.0041 0.0020 F 1 UNK 0.0000 2 Si -0.0210 1.6958 0.0114 Si 1 UNK 0.0000 3 F1 -0.0440 3.3956 0.0207 F 1 UNK 0.0000 4 F2 1.6788 1.7189 -0.0047 F 1 UNK 0.0000 5 F3 -1.7207 1.6726 0.0275 F 1 UNK 0.0000 6 F4 -0.0372 1.7049 -1.6885 F 1 UNK 0.0000 7 F5 -0.0047 1.6866 1.7113 F 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 1 @MOLECULE FDBD02002 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1875 3.1798 1.0114 C.3 1 UNK -0.0363 2 C1 -1.0976 1.6714 1.2513 C.3 1 UNK 0.0606 3 C2 -0.5282 1.4100 2.6471 C.3 1 UNK -0.0363 4 C3 -2.4936 1.0542 1.1461 C.3 1 UNK -0.0221 5 C4 -3.0629 1.3156 -0.2497 C.3 1 UNK -0.0216 6 C5 -4.4589 0.6983 -0.3549 C.3 1 UNK 0.0840 7 C6 -4.9773 0.8504 -1.7864 C.3 1 UNK 0.0924 8 C7 -4.0292 0.1347 -2.7508 C.3 1 UNK -0.0334 9 C8 -6.3733 0.2331 -1.8916 C.3 1 UNK -0.0015 10 C9 -7.3680 0.9909 -0.9739 C.3 1 UNK -0.0440 11 C10 -8.5191 1.4877 -1.8938 C.3 1 UNK -0.0192 12 C11 -8.4576 0.5094 -3.0693 C.3 1 UNK 0.0934 13 C12 -9.0353 0.9866 -4.3711 C.2 1 UNK -0.0310 14 C13 -9.7925 2.0774 -4.3976 C.2 1 UNK -0.0167 15 C14 -10.3700 2.5399 -5.6648 C.2 1 UNK 0.1598 16 O -10.7397 3.6856 -5.8161 O.2 1 UNK -0.2924 17 C15 -10.4808 1.5152 -6.7742 C.3 1 UNK 0.0299 18 C16 -11.5822 0.5117 -6.4283 C.3 1 UNK -0.0141 19 C17 -11.6643 -0.5500 -7.5275 C.3 1 UNK 0.0817 20 C18 -10.3223 -1.2762 -7.6378 C.3 1 UNK 0.0816 21 C19 -9.2218 -0.2699 -7.9804 C.3 1 UNK -0.0178 22 C20 -9.1335 0.8061 -6.8938 C.3 1 UNK -0.0132 23 C21 -8.0465 1.8099 -7.2833 C.3 1 UNK -0.0583 24 C22 -8.7146 0.1580 -5.5859 C.3 1 UNK -0.0107 25 C23 -7.2370 -0.2247 -5.6584 C.3 1 UNK -0.0453 26 C24 -6.6968 -0.7161 -4.3062 C.3 1 UNK -0.0438 27 C25 -6.9224 0.4052 -3.2996 C.3 1 UNK 0.0061 28 C26 -6.4231 1.7272 -3.8860 C.3 1 UNK -0.0563 29 O1 -10.3995 -2.2652 -8.6664 O.3 1 UNK -0.3892 30 O2 -11.9695 0.0780 -8.7743 O.3 1 UNK -0.3892 31 O3 -8.9980 -0.7595 -2.6953 O.3 1 UNK -0.3837 32 O4 -5.0429 2.2373 -2.1244 O.3 1 UNK -0.3860 33 O5 -5.3444 1.3667 0.5458 O.3 1 UNK -0.3890 34 O6 -0.2415 1.0832 0.2698 O.3 1 UNK -0.3891 35 H -1.8285 3.6202 1.7463 H 1 UNK 0.0257 36 H1 -1.5857 3.3626 0.0352 H 1 UNK 0.0257 37 H2 -0.2112 3.6115 1.0849 H 1 UNK 0.0257 38 H3 -1.1692 1.8504 3.3820 H 1 UNK 0.0257 39 H4 0.4481 1.8417 2.7206 H 1 UNK 0.0257 40 H5 -0.4653 0.3551 2.8148 H 1 UNK 0.0257 41 H6 -3.1346 1.4946 1.8810 H 1 UNK 0.0293 42 H7 -2.4307 -0.0007 1.3139 H 1 UNK 0.0293 43 H8 -2.4219 0.8752 -0.9846 H 1 UNK 0.0292 44 H9 -3.1258 2.3705 -0.4174 H 1 UNK 0.0292 45 H10 -4.4096 -0.3402 -0.1018 H 1 UNK 0.0622 46 H11 -3.9801 -0.9038 -2.4977 H 1 UNK 0.0258 47 H12 -3.0529 0.5663 -2.6772 H 1 UNK 0.0258 48 H13 -4.3916 0.2411 -3.7519 H 1 UNK 0.0258 49 H14 -6.2811 -0.7976 -1.6196 H 1 UNK 0.0336 50 H15 -6.8819 1.8220 -0.5071 H 1 UNK 0.0270 51 H16 -7.7385 0.3574 -0.1952 H 1 UNK 0.0270 52 H17 -8.3468 2.4925 -2.2188 H 1 UNK 0.0296 53 H18 -9.4721 1.5076 -1.4077 H 1 UNK 0.0296 54 H19 -9.9748 2.6000 -3.5266 H 1 UNK 0.0653 55 H20 -10.7292 1.9836 -7.7036 H 1 UNK 0.0387 56 H21 -12.5198 1.0219 -6.3538 H 1 UNK 0.0298 57 H22 -11.3579 0.0423 -5.4933 H 1 UNK 0.0298 58 H23 -12.4320 -1.2548 -7.2852 H 1 UNK 0.0619 59 H24 -10.0953 -1.7477 -6.7045 H 1 UNK 0.0619 60 H25 -9.4454 0.1928 -8.9189 H 1 UNK 0.0297 61 H26 -8.2850 -0.7834 -8.0408 H 1 UNK 0.0297 62 H27 -8.3132 2.2851 -8.2041 H 1 UNK 0.0235 63 H28 -7.1146 1.2979 -7.4030 H 1 UNK 0.0235 64 H29 -7.9515 2.5487 -6.5152 H 1 UNK 0.0235 65 H30 -9.2986 -0.7300 -5.4618 H 1 UNK 0.0352 66 H31 -6.6738 0.6324 -5.9634 H 1 UNK 0.0271 67 H32 -7.1395 -1.0255 -6.3613 H 1 UNK 0.0271 68 H33 -5.6521 -0.9336 -4.3854 H 1 UNK 0.0272 69 H34 -7.1970 -1.6105 -3.9985 H 1 UNK 0.0272 70 H35 -6.5820 2.5139 -3.1783 H 1 UNK 0.0236 71 H36 -6.9597 1.9434 -4.7861 H 1 UNK 0.0236 72 H37 -5.3784 1.6489 -4.1036 H 1 UNK 0.0236 73 H38 -10.6053 -1.8368 -9.5120 H 1 UNK 0.2099 74 H39 -11.2733 0.7169 -8.9935 H 1 UNK 0.2099 75 H40 -8.6078 -1.0416 -1.8533 H 1 UNK 0.2106 76 H41 -4.1578 2.6286 -2.0577 H 1 UNK 0.2103 77 H42 -5.3890 2.3081 0.3163 H 1 UNK 0.2099 78 H43 0.6436 1.4745 0.3365 H 1 UNK 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 FDBD02155 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3625 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4079 10 C4 3.2565 -1.9840 -2.2459 C.ar 1 UNK 0.2268 11 C5 3.8192 -0.7085 -2.2738 C.ar 1 UNK 0.0215 12 C6 5.1196 -0.5515 -1.8334 C.ar 1 UNK 0.0469 13 C7 5.7689 0.8084 -1.8448 C.3 1 UNK -0.0221 14 N 5.7890 -1.6095 -1.4007 N.ar 1 UNK -0.2194 15 C8 5.2283 -2.8096 -1.3857 C.ar 1 UNK 0.2206 16 N1 3.9824 -2.9994 -1.7946 N.ar 1 UNK -0.1790 17 N2 5.9600 -3.8907 -0.9264 N.pl3 1 UNK -0.3057 18 C9 7.3371 -3.7001 -0.4644 C.3 1 UNK 0.0030 19 C10 5.3574 -5.2259 -0.9021 C.3 1 UNK 0.0030 20 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 30 H10 3.2767 0.1001 -2.6157 H 1 UNK 0.0689 31 H11 5.0771 1.5308 -2.2249 H 1 UNK 0.0293 32 H12 6.6377 0.7836 -2.4689 H 1 UNK 0.0293 33 H13 6.0530 1.0764 -0.8486 H 1 UNK 0.0293 34 H14 7.6040 -2.6679 -0.5549 H 1 UNK 0.0428 35 H15 7.9986 -4.2932 -1.0606 H 1 UNK 0.0428 36 H16 7.4144 -4.0000 0.5598 H 1 UNK 0.0428 37 H17 4.3553 -5.1717 -1.2732 H 1 UNK 0.0428 38 H18 5.3463 -5.5940 0.1025 H 1 UNK 0.0428 39 H19 5.9305 -5.8871 -1.5179 H 1 UNK 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 FDBD01868 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2297 1.8402 0.0238 C.3 1 UNK -0.0249 2 C1 0.1012 0.3158 -0.0002 C.3 1 UNK 0.1093 3 C2 -1.3702 -0.1015 -0.0443 C.3 1 UNK -0.0249 4 C3 0.8805 -0.2814 -1.1957 C.3 1 UNK 0.0154 5 C4 2.2268 -0.5904 -0.5696 C.ar 1 UNK 0.0017 6 C5 3.4582 -0.8770 -1.1192 C.ar 1 UNK -0.0547 7 C6 4.5448 -1.1179 -0.2979 C.ar 1 UNK -0.0578 8 C7 4.3923 -1.0699 1.0755 C.ar 1 UNK -0.0155 9 C8 3.1574 -0.7861 1.6310 C.ar 1 UNK 0.1749 10 C9 2.0556 -0.5454 0.8062 C.ar 1 UNK 0.1667 11 O 0.7628 -0.2692 1.1344 O.3 1 UNK -0.4820 12 O1 3.0155 -0.7418 2.9829 O.3 1 UNK -0.4078 13 C10 2.6001 -1.8689 3.5913 C.2 1 UNK 0.4055 14 O2 2.2827 -2.8361 2.9275 O.2 1 UNK -0.2260 15 N 2.5363 -1.9245 4.9364 N.am 1 UNK -0.2838 16 C11 2.0842 -3.1508 5.5983 C.3 1 UNK 0.0032 17 H 1.2842 2.1159 0.0233 H 1 UNK 0.0268 18 H1 -0.2560 2.2596 -0.8573 H 1 UNK 0.0268 19 H2 -0.2476 2.2309 0.9224 H 1 UNK 0.0268 20 H3 -1.8335 0.2953 -0.9476 H 1 UNK 0.0268 21 H4 -1.4394 -1.1893 -0.0482 H 1 UNK 0.0268 22 H5 -1.8859 0.2922 0.8316 H 1 UNK 0.0268 23 H6 0.4014 -1.1910 -1.5578 H 1 UNK 0.0353 24 H7 0.9826 0.4493 -1.9981 H 1 UNK 0.0353 25 H8 3.5745 -0.9138 -2.1923 H 1 UNK 0.0621 26 H9 5.5094 -1.3431 -0.7281 H 1 UNK 0.0619 27 H10 5.2408 -1.2552 1.7175 H 1 UNK 0.0655 28 H11 2.7896 -1.1525 5.4663 H 1 UNK 0.1517 29 H12 1.0693 -3.3843 5.2767 H 1 UNK 0.0427 30 H13 2.7481 -3.9732 5.3320 H 1 UNK 0.0427 31 H14 2.0990 -3.0071 6.6787 H 1 UNK 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 FDBD02255 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK -0.0143 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK -0.0011 5 C4 6.0587 -0.8404 -0.3381 C.2 1 UNK -0.0499 6 C5 7.1879 -0.8982 -1.0062 C.2 1 UNK 0.1029 7 Cl 8.3367 0.3974 -0.8829 Cl 1 UNK -0.0708 8 Cl1 7.5317 -2.2704 -2.0125 Cl 1 UNK -0.0708 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK 0.0235 35 H6 6.7965 0.5725 0.6832 H 1 UNK 0.0357 36 H7 5.3758 -1.6107 -0.4113 H 1 UNK 0.0598 37 H8 3.9107 -0.5187 1.8108 H 1 UNK 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK 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 FDBD02327 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0464 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK -0.0822 3 C2 -1.1407 -0.6848 0.0093 C.2 1 UNK -0.0035 4 C3 -1.1208 -2.1552 0.0012 C.2 1 UNK 0.2433 5 O -0.0593 -2.7490 -0.0121 O.2 1 UNK -0.2703 6 N -2.2787 -2.8449 0.0085 N.am 1 UNK -0.2680 7 C4 -3.5571 -2.1298 0.0246 C.3 1 UNK 0.0173 8 C5 -4.0160 -1.8731 -1.4122 C.3 1 UNK -0.0489 9 C6 -2.2597 -4.2431 0.0008 C.ar 1 UNK 0.0394 10 C7 -2.2445 -4.9457 1.1992 C.ar 1 UNK -0.0400 11 C8 -2.2258 -6.3263 1.1881 C.ar 1 UNK -0.0600 12 C9 -2.2216 -7.0098 -0.0144 C.ar 1 UNK -0.0614 13 C10 -2.2362 -6.3135 -1.2088 C.ar 1 UNK -0.0571 14 C11 -2.2617 -4.9325 -1.2047 C.ar 1 UNK -0.0290 15 C12 -2.2782 -4.1744 -2.5071 C.3 1 UNK -0.0379 16 H 0.9854 1.8732 0.0027 H 1 UNK 0.0272 17 H1 -0.5192 1.8478 0.8907 H 1 UNK 0.0272 18 H2 -0.5360 1.8572 -0.8565 H 1 UNK 0.0272 19 H3 0.9027 -0.5079 -0.0093 H 1 UNK 0.0571 20 H4 -2.0413 -0.1810 0.0206 H 1 UNK 0.0666 21 H5 -3.4370 -1.1959 0.5329 H 1 UNK 0.0466 22 H6 -4.2900 -2.7209 0.5329 H 1 UNK 0.0466 23 H7 -3.2831 -1.2820 -1.9205 H 1 UNK 0.0245 24 H8 -4.9498 -1.3508 -1.4004 H 1 UNK 0.0245 25 H9 -4.1361 -2.8070 -1.9205 H 1 UNK 0.0245 26 H10 -2.2472 -4.4363 2.0967 H 1 UNK 0.0636 27 H11 -2.2149 -6.8488 2.0780 H 1 UNK 0.0618 28 H12 -2.2075 -8.0417 -0.0201 H 1 UNK 0.0618 29 H13 -2.2280 -6.8262 -2.1044 H 1 UNK 0.0621 30 H14 -2.2972 -3.1233 -2.3077 H 1 UNK 0.0278 31 H15 -3.1480 -4.4470 -3.0674 H 1 UNK 0.0278 32 H16 -1.4010 -4.4147 -3.0708 H 1 UNK 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 FDBD01993 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9721 -0.1904 -2.4854 C.3 1 UNK -0.0626 2 C1 0.9209 -1.5118 -1.7158 C.3 1 UNK -0.0244 3 C2 -0.5176 -1.7898 -1.2749 C.3 1 UNK 0.0930 4 C3 -1.6086 -1.3489 -2.2527 C.3 1 UNK -0.0334 5 C4 -0.7761 -3.0411 -0.4334 C.3 1 UNK 0.0884 6 C5 0.4212 -3.9301 -0.0912 C.3 1 UNK -0.0202 7 C6 -0.0658 -5.1816 0.6419 C.3 1 UNK -0.0296 8 C7 1.1136 -6.0572 0.9789 C.2 1 UNK -0.0764 9 C8 1.6799 -5.9684 2.1569 C.2 1 UNK -0.0847 10 C9 2.9411 -6.7406 2.4467 C.3 1 UNK -0.0308 11 C10 4.0099 -5.7878 2.9860 C.3 1 UNK -0.0281 12 C11 5.2711 -6.5600 3.2759 C.2 1 UNK -0.0656 13 C12 6.2386 -6.6208 2.3640 C.2 1 UNK 0.0215 14 C13 7.3860 -7.5158 2.5687 C.2 1 UNK 0.3316 15 O 7.3993 -8.2805 3.5132 O.2 1 UNK -0.2456 16 O1 8.4237 -7.4886 1.7088 O.3 1 UNK -0.4649 17 C14 9.5227 -8.4002 1.9728 C.3 1 UNK 0.0820 18 C15 5.4369 -7.2634 4.5983 C.3 1 UNK -0.0433 19 C16 1.6415 -7.0349 -0.0391 C.3 1 UNK -0.0438 20 O2 -0.8100 -1.7251 0.1224 O.3 1 UNK -0.3650 21 H 1.9781 0.0040 -2.7937 H 1 UNK 0.0231 22 H1 0.6329 0.6037 -1.8535 H 1 UNK 0.0231 23 H2 0.3411 -0.2548 -3.3471 H 1 UNK 0.0231 24 H3 1.5519 -1.4474 -0.8541 H 1 UNK 0.0291 25 H4 1.2601 -2.3059 -2.3476 H 1 UNK 0.0291 26 H5 -1.2906 -0.4666 -2.7678 H 1 UNK 0.0258 27 H6 -2.5089 -1.1417 -1.7128 H 1 UNK 0.0258 28 H7 -1.7893 -2.1300 -2.9613 H 1 UNK 0.0258 29 H8 -1.4446 -3.8753 -0.4785 H 1 UNK 0.0625 30 H9 1.0986 -3.3899 0.5366 H 1 UNK 0.0294 31 H10 0.9217 -4.2168 -0.9924 H 1 UNK 0.0294 32 H11 -0.7432 -5.7218 0.0141 H 1 UNK 0.0311 33 H12 -0.5663 -4.8950 1.5431 H 1 UNK 0.0311 34 H13 1.2623 -5.3696 2.8864 H 1 UNK 0.0572 35 H14 3.2935 -7.1990 1.5464 H 1 UNK 0.0310 36 H15 2.7368 -7.4968 3.1756 H 1 UNK 0.0310 37 H16 3.6575 -5.3293 3.8863 H 1 UNK 0.0313 38 H17 4.2142 -5.0317 2.2570 H 1 UNK 0.0313 39 H18 6.1830 -6.0394 1.5132 H 1 UNK 0.0688 40 H19 10.2752 -8.2786 1.2219 H 1 UNK 0.0661 41 H20 9.1623 -9.4075 1.9566 H 1 UNK 0.0661 42 H21 9.9404 -8.1862 2.9344 H 1 UNK 0.0661 43 H22 4.5653 -7.1048 5.1984 H 1 UNK 0.0274 44 H23 6.2946 -6.8728 5.1050 H 1 UNK 0.0274 45 H24 5.5685 -8.3119 4.4305 H 1 UNK 0.0274 46 H25 1.0589 -6.9674 -0.9340 H 1 UNK 0.0274 47 H26 1.5779 -8.0281 0.3538 H 1 UNK 0.0274 48 H27 2.6626 -6.8034 -0.2599 H 1 UNK 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 FDBD02291 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0585 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0143 3 C2 -1.2387 -0.6776 -0.5878 C.3 1 UNK -0.0585 4 C3 1.3513 -0.6911 -0.2180 C.3 1 UNK -0.0011 5 C4 2.5582 0.1909 -0.4099 C.2 1 UNK -0.0499 6 C5 3.2554 0.1173 -1.5204 C.2 1 UNK 0.1029 7 Cl 2.7868 -0.9960 -2.7673 Cl 1 UNK -0.0708 8 Cl1 4.6456 1.1332 -1.7414 Cl 1 UNK -0.0708 9 C6 0.7014 -0.7075 1.1670 C.3 1 UNK 0.0689 10 C7 1.3170 0.1595 2.2348 C.2 1 UNK 0.3116 11 O 1.2473 1.3628 2.1506 O.2 1 UNK -0.2505 12 O1 1.9427 -0.4051 3.2796 O.3 1 UNK -0.4595 13 C8 2.5120 0.4913 4.2699 C.3 1 UNK 0.1230 14 C9 3.1685 -0.3162 5.3599 C.ar 1 UNK 0.0657 15 C10 2.4362 -0.7089 6.4666 C.ar 1 UNK 0.1680 16 C11 3.0400 -1.4522 7.4692 C.ar 1 UNK 0.1670 17 C12 4.3749 -1.8014 7.3632 C.ar 1 UNK 0.0540 18 C13 5.0312 -2.6093 8.4530 C.3 1 UNK 0.0779 19 O2 4.8910 -4.0017 8.1639 O.3 1 UNK -0.3782 20 C14 5.4822 -4.8606 9.1410 C.3 1 UNK 0.0369 21 C15 5.1071 -1.4090 6.2563 C.ar 1 UNK 0.1670 22 C16 4.5020 -0.6698 5.2515 C.ar 1 UNK 0.1680 23 F 5.2166 -0.2871 4.1707 F 1 UNK -0.2020 24 F1 6.4102 -1.7499 6.1529 F 1 UNK -0.2020 25 F2 2.3253 -1.8352 8.5497 F 1 UNK -0.2020 26 F3 1.1331 -0.3677 6.5702 F 1 UNK -0.2020 27 H -1.0194 1.8680 0.1730 H 1 UNK 0.0235 28 H1 0.3352 1.8925 -0.9305 H 1 UNK 0.0235 29 H2 0.6136 1.8868 0.7945 H 1 UNK 0.0235 30 H3 -2.1048 -0.0924 -0.3591 H 1 UNK 0.0235 31 H4 -1.3477 -1.6554 -0.1672 H 1 UNK 0.0235 32 H5 -1.1313 -0.7559 -1.6495 H 1 UNK 0.0235 33 H6 1.7202 -1.4375 -0.8901 H 1 UNK 0.0357 34 H7 2.8368 0.8527 0.3313 H 1 UNK 0.0598 35 H8 0.4270 -1.4701 1.8656 H 1 UNK 0.0425 36 H9 1.7363 1.0957 4.6917 H 1 UNK 0.0750 37 H10 3.2411 1.1208 3.8040 H 1 UNK 0.0750 38 H11 4.5632 -2.3907 9.3901 H 1 UNK 0.0612 39 H12 6.0701 -2.3589 8.5062 H 1 UNK 0.0612 40 H13 5.3356 -5.8810 8.8543 H 1 UNK 0.0524 41 H14 5.0234 -4.6879 10.0921 H 1 UNK 0.0524 42 H15 6.5303 -4.6561 9.2082 H 1 UNK 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 FDBD02281 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7824 -0.1401 -0.5657 C.3 1 UNK -0.0301 2 C1 2.4639 -1.4484 0.1111 C.2 1 UNK 0.0227 3 C2 1.4612 -1.5197 0.9828 C.2 1 UNK -0.0665 4 C3 1.1427 -2.8279 1.6595 C.3 1 UNK -0.0024 5 C4 -0.1399 -2.8996 2.4906 C.3 1 UNK 0.0689 6 C5 -0.8958 -4.2033 2.4927 C.2 1 UNK 0.3116 7 O -0.4585 -5.1561 1.8920 O.2 1 UNK -0.2505 8 O1 -2.0548 -4.3060 3.1619 O.3 1 UNK -0.4595 9 C6 -2.7283 -5.5917 3.1203 C.3 1 UNK 0.1230 10 C7 -4.0023 -5.5175 3.9217 C.ar 1 UNK 0.0657 11 C8 -3.9894 -5.8224 5.2716 C.ar 1 UNK 0.1680 12 C9 -5.1615 -5.7537 6.0090 C.ar 1 UNK 0.1670 13 C10 -6.3443 -5.3803 5.3952 C.ar 1 UNK 0.0540 14 C11 -7.6183 -5.3056 6.1967 C.3 1 UNK 0.0779 15 O2 -7.7635 -3.9915 6.7391 O.3 1 UNK -0.3782 16 C12 -8.9462 -3.8129 7.5209 C.3 1 UNK 0.0369 17 C13 -6.3571 -5.0750 4.0454 C.ar 1 UNK 0.1670 18 C14 -5.1841 -5.1391 3.3091 C.ar 1 UNK 0.1680 19 F -5.1966 -4.8407 1.9915 F 1 UNK -0.2020 20 F1 -7.5118 -4.7105 3.4462 F 1 UNK -0.2020 21 F2 -5.1490 -6.0517 7.3267 F 1 UNK -0.2020 22 F3 -2.8348 -6.1873 5.8707 F 1 UNK -0.2020 23 C15 1.2231 -2.8712 3.1868 C.3 1 UNK -0.0144 24 C16 1.7138 -4.1688 3.8320 C.3 1 UNK -0.0585 25 C17 1.6202 -1.5829 3.9102 C.3 1 UNK -0.0585 26 C18 3.2403 -2.6148 -0.1841 C.1 1 UNK 0.0942 27 N 3.8563 -3.5402 -0.4183 N.1 1 UNK -0.1912 28 H 2.1031 0.6128 -0.2242 H 1 UNK 0.0284 29 H1 2.6855 -0.2538 -1.6252 H 1 UNK 0.0284 30 H2 3.7847 0.1496 -0.3282 H 1 UNK 0.0284 31 H3 0.9016 -0.6791 1.1955 H 1 UNK 0.0585 32 H4 1.5617 -3.4063 0.8627 H 1 UNK 0.0357 33 H5 -1.0348 -2.3164 2.5540 H 1 UNK 0.0425 34 H6 -2.0891 -6.3428 3.5353 H 1 UNK 0.0750 35 H7 -2.9592 -5.8407 2.1056 H 1 UNK 0.0750 36 H8 -7.5805 -6.0183 6.9939 H 1 UNK 0.0612 37 H9 -8.4520 -5.5238 5.5625 H 1 UNK 0.0612 38 H10 -8.9819 -2.8090 7.8895 H 1 UNK 0.0524 39 H11 -8.9354 -4.4952 8.3450 H 1 UNK 0.0524 40 H12 -9.8069 -4.0007 6.9136 H 1 UNK 0.0524 41 H13 1.3832 -5.0037 3.2501 H 1 UNK 0.0235 42 H14 1.3184 -4.2460 4.8233 H 1 UNK 0.0235 43 H15 2.7830 -4.1642 3.8738 H 1 UNK 0.0235 44 H16 1.2289 -0.7405 3.3791 H 1 UNK 0.0235 45 H17 2.6870 -1.5127 3.9540 H 1 UNK 0.0235 46 H18 1.2225 -1.5945 4.9035 H 1 UNK 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 FDBD01864 50 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0599 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0124 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0599 4 C3 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.1294 5 C4 0.9003 -2.0093 -1.3529 C.3 1 UNK 0.1201 6 C5 2.0692 -2.5847 -2.1557 C.3 1 UNK 0.1208 7 C6 2.9427 -1.6154 -2.9566 C.3 1 UNK 0.1381 8 C7 3.4691 -2.1406 -4.2982 C.3 1 UNK 0.0094 9 C8 4.7655 -1.4147 -4.6631 C.3 1 UNK -0.0562 10 C9 3.7120 -3.6472 -4.2064 C.3 1 UNK -0.0400 11 C10 4.4015 -4.1350 -5.4859 C.3 1 UNK -0.0202 12 C11 3.6386 -3.6074 -6.6785 C.2 1 UNK 0.0393 13 C12 2.7601 -2.6035 -6.6154 C.2 1 UNK -0.0189 14 C13 2.2275 -2.3872 -8.0058 C.3 1 UNK 0.1149 15 O 2.8965 -3.3714 -8.8463 O.3 1 UNK -0.4569 16 C14 3.7248 -4.0852 -8.0588 C.2 1 UNK 0.3355 17 O1 4.4387 -4.9922 -8.4392 O.2 1 UNK -0.2453 18 C15 2.4019 -1.8569 -5.3607 C.3 1 UNK -0.0053 19 C16 2.3073 -0.3653 -5.6244 C.3 1 UNK -0.0164 20 C17 2.1640 0.4470 -4.3438 C.3 1 UNK 0.0946 21 C18 2.5148 -0.1488 -2.9967 C.3 1 UNK 0.1560 22 C19 1.8642 0.3841 -1.7159 C.3 1 UNK 0.1210 23 O2 2.8461 0.4301 -0.6787 O.3 1 UNK -0.3858 24 O3 3.3912 0.7590 -3.6671 O.3 1 UNK -0.3589 25 O4 3.3892 -2.2315 -1.7254 O.3 1 UNK -0.3582 26 O5 -0.0484 -1.2946 -2.1299 O.3 1 UNK -0.3589 27 H -0.5195 1.8709 0.8908 H 1 UNK 0.0233 28 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0233 29 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0233 30 H3 0.5197 -0.3586 0.8688 H 1 UNK 0.0325 31 H4 -1.9508 -0.1791 -0.8539 H 1 UNK 0.0233 32 H5 -1.9341 -0.1885 0.8933 H 1 UNK 0.0233 33 H6 -1.4189 -1.6035 0.0070 H 1 UNK 0.0233 34 H7 0.9173 -2.8036 -0.6362 H 1 UNK 0.0653 35 H8 1.5437 -3.4909 -2.3735 H 1 UNK 0.0653 36 H9 4.5803 -0.3626 -4.7237 H 1 UNK 0.0236 37 H10 5.1190 -1.7696 -5.6086 H 1 UNK 0.0236 38 H11 5.5039 -1.6042 -3.9122 H 1 UNK 0.0236 39 H12 2.7759 -4.1526 -4.0913 H 1 UNK 0.0275 40 H13 4.3373 -3.8560 -3.3636 H 1 UNK 0.0275 41 H14 4.4070 -5.2048 -5.5065 H 1 UNK 0.0316 42 H15 5.4111 -3.7816 -5.5135 H 1 UNK 0.0316 43 H16 2.4531 -1.3964 -8.3410 H 1 UNK 0.0746 44 H17 1.1638 -2.4980 -8.0411 H 1 UNK 0.0746 45 H18 1.4447 -2.1872 -5.0150 H 1 UNK 0.0354 46 H19 1.4555 -0.1802 -6.2450 H 1 UNK 0.0297 47 H20 3.2158 -0.0618 -6.1012 H 1 UNK 0.0297 48 H21 1.3060 0.9626 -4.7219 H 1 UNK 0.0627 49 H22 1.4767 1.3593 -1.9253 H 1 UNK 0.0654 50 H23 3.1798 -0.4648 -0.5094 H 1 UNK 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 FDBD01878 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6513 0.6844 2.1766 C.3 1 UNK -0.0306 2 C1 0.5130 -0.7659 1.7093 C.3 1 UNK 0.0896 3 O -0.8941 -1.1027 1.5867 O.3 1 UNK -0.4649 4 C2 -1.1896 -2.3484 1.1835 C.2 1 UNK 0.3083 5 O1 -0.3019 -3.1315 0.9411 O.2 1 UNK -0.2508 6 C3 -2.6285 -2.7704 1.0332 C.3 1 UNK 0.0586 7 C4 -2.6869 -4.2258 0.5651 C.3 1 UNK 0.0213 8 N -4.0858 -4.6729 0.5294 N.3 1 UNK -0.2285 9 C5 -4.8474 -3.9385 -0.4896 C.3 1 UNK 0.0360 10 C6 -5.8250 -3.0112 0.1852 C.ar 1 UNK -0.0324 11 C7 -7.0524 -3.4880 0.6059 C.ar 1 UNK -0.0573 12 C8 -7.9491 -2.6374 1.2250 C.ar 1 UNK -0.0615 13 C9 -7.6183 -1.3101 1.4237 C.ar 1 UNK -0.0617 14 C10 -6.3905 -0.8334 1.0038 C.ar 1 UNK -0.0615 15 C11 -5.4921 -1.6850 0.3886 C.ar 1 UNK -0.0573 16 S -4.1865 -6.4145 0.2612 S.3 1 UNK 0.0357 17 N1 -5.8186 -6.6879 0.1978 N.am 1 UNK -0.1991 18 C12 -6.5015 -6.7476 -1.0968 C.3 1 UNK 0.0190 19 C13 -6.5185 -6.8555 1.3373 C.2 1 UNK 0.4390 20 O2 -7.7163 -7.0561 1.2908 O.2 1 UNK -0.2230 21 O3 -5.8912 -6.8007 2.5265 O.3 1 UNK -0.2977 22 N2 -6.5764 -6.9595 3.5209 N.2 1 UNK -0.0712 23 C14 -6.0329 -6.9182 4.6942 C.2 1 UNK 0.1104 24 C15 -6.8567 -7.2278 5.9175 C.3 1 UNK -0.0130 25 S1 -4.3295 -6.4999 4.8619 S.3 1 UNK -0.1107 26 C16 -4.1934 -6.4535 6.6662 C.3 1 UNK -0.0123 27 H 1.6882 0.9327 2.2670 H 1 UNK 0.0262 28 H1 0.1727 0.8002 3.1266 H 1 UNK 0.0262 29 H2 0.1897 1.3346 1.4631 H 1 UNK 0.0262 30 H3 0.9745 -1.4161 2.4228 H 1 UNK 0.0694 31 H4 0.9916 -0.8818 0.7594 H 1 UNK 0.0694 32 H5 -3.1104 -2.1441 0.3118 H 1 UNK 0.0390 33 H6 -3.1274 -2.6785 1.9753 H 1 UNK 0.0390 34 H7 -2.1330 -4.8410 1.2431 H 1 UNK 0.0442 35 H8 -2.2627 -4.3028 -0.4142 H 1 UNK 0.0442 36 H9 -5.3807 -4.6324 -1.1052 H 1 UNK 0.0485 37 H10 -4.1747 -3.3681 -1.0954 H 1 UNK 0.0485 38 H11 -7.2993 -4.4790 0.4578 H 1 UNK 0.0621 39 H12 -8.8655 -2.9933 1.5388 H 1 UNK 0.0618 40 H13 -8.2879 -0.6750 1.8855 H 1 UNK 0.0618 41 H14 -6.1446 0.1582 1.1496 H 1 UNK 0.0618 42 H15 -4.5729 -1.3307 0.0812 H 1 UNK 0.0621 43 H16 -5.7913 -6.5935 -1.8821 H 1 UNK 0.0440 44 H17 -7.2516 -5.9858 -1.1398 H 1 UNK 0.0440 45 H18 -6.9604 -7.7071 -1.2141 H 1 UNK 0.0440 46 H19 -7.8594 -7.4580 5.6234 H 1 UNK 0.0299 47 H20 -6.8619 -6.3785 6.5683 H 1 UNK 0.0299 48 H21 -6.4337 -8.0668 6.4294 H 1 UNK 0.0299 49 H22 -3.1897 -6.2057 6.9419 H 1 UNK 0.0344 50 H23 -4.4473 -7.4122 7.0678 H 1 UNK 0.0344 51 H24 -4.8628 -5.7151 7.0555 H 1 UNK 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 FDBD02050 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0168 1.3905 0.0097 C.3 1 UNK 0.0720 2 C1 1.4635 1.8096 -0.0022 C.3 1 UNK 0.0177 3 C2 2.0956 1.3272 -1.2962 C.3 1 UNK 0.0177 4 C3 2.9703 0.0802 -1.1856 C.3 1 UNK 0.0720 5 O 2.0447 -0.9095 -0.6230 O.3 1 UNK -0.2675 6 S 0.6471 -0.7396 -1.1450 S.O 1 UNK 0.3055 7 O1 0.1027 -2.0474 -1.0327 O.2 1 UNK -0.1962 8 O2 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2675 9 C4 2.8269 2.5678 -1.8710 C.3 1 UNK 0.1212 10 C5 1.6444 3.4185 -2.3776 C.2 1 UNK 0.0586 11 C6 0.9688 3.8372 -1.3217 C.2 1 UNK 0.0586 12 C7 1.6588 3.3444 -0.0479 C.3 1 UNK 0.1212 13 C8 3.1568 3.3714 -0.5556 C.3 1 UNK 0.1664 14 Cl 4.2725 2.4734 0.5397 Cl 1 UNK -0.0964 15 Cl1 3.7396 5.0432 -0.8964 Cl 1 UNK -0.0964 16 Cl2 1.2716 4.2430 1.4664 Cl 1 UNK -0.1086 17 Cl3 -0.4768 4.7972 -1.3720 Cl 1 UNK -0.0851 18 Cl4 1.2683 3.7640 -4.0367 Cl 1 UNK -0.0851 19 Cl5 4.1902 2.2570 -3.0093 Cl 1 UNK -0.1086 20 H -0.5037 1.7550 0.8900 H 1 UNK 0.0577 21 H1 -0.5539 1.7895 -0.8253 H 1 UNK 0.0577 22 H2 1.8916 1.4001 0.8889 H 1 UNK 0.0349 23 H3 1.3403 0.9651 -1.9620 H 1 UNK 0.0349 24 H4 3.8011 0.2475 -0.5323 H 1 UNK 0.0577 25 H5 3.4021 -0.2214 -2.1170 H 1 UNK 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 FDBD02246 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0564 1.4919 0.0355 C.3 1 UNK -0.0618 2 C1 -0.0199 -0.0374 0.0028 C.3 1 UNK -0.0372 3 C2 0.7032 -0.4962 -1.2372 C.2 1 UNK -0.0809 4 C3 1.7838 -1.2293 -1.1319 C.2 1 UNK -0.0245 5 C4 2.3813 -1.5001 0.2248 C.3 1 UNK -0.0394 6 C5 2.4293 -1.8018 -2.3675 C.3 1 UNK 0.1838 7 C6 3.7638 -1.2063 -2.5446 C.1 1 UNK -0.0569 8 C7 4.8281 -0.7314 -2.6859 C.1 1 UNK -0.1152 9 O 2.5566 -3.2411 -2.2244 O.3 1 UNK -0.4436 10 C8 2.5093 -3.9719 -3.3493 C.2 1 UNK 0.3128 11 O1 2.3662 -3.4270 -4.4181 O.2 1 UNK -0.2504 12 C9 2.6346 -5.4720 -3.2791 C.3 1 UNK 0.0689 13 C10 1.3951 -6.3013 -3.6209 C.3 1 UNK -0.0011 14 C11 0.1423 -5.5554 -4.0020 C.2 1 UNK -0.0499 15 C12 -0.9915 -6.2035 -4.1399 C.2 1 UNK 0.1029 16 Cl -1.0472 -7.9195 -3.8831 Cl 1 UNK -0.0708 17 Cl1 -2.4347 -5.3443 -4.5789 Cl 1 UNK -0.0708 18 C13 2.5730 -6.2485 -4.5960 C.3 1 UNK -0.0143 19 C14 2.3888 -5.4424 -5.8834 C.3 1 UNK -0.0585 20 C15 3.4444 -7.5000 -4.7197 C.3 1 UNK -0.0585 21 H -0.5698 1.8177 0.9159 H 1 UNK 0.0233 22 H1 -0.5685 1.8551 -0.8310 H 1 UNK 0.0233 23 H2 0.9436 1.8724 0.0444 H 1 UNK 0.0233 24 H3 -1.0199 -0.4179 -0.0061 H 1 UNK 0.0305 25 H4 0.4922 -0.4006 0.8693 H 1 UNK 0.0305 26 H5 0.3471 -0.2329 -2.1693 H 1 UNK 0.0573 27 H6 1.7928 -1.0170 0.9766 H 1 UNK 0.0276 28 H7 3.3813 -1.1208 0.2563 H 1 UNK 0.0276 29 H8 2.3940 -2.5548 0.4049 H 1 UNK 0.0276 30 H9 1.8238 -1.5805 -3.2215 H 1 UNK 0.0924 31 H10 5.7292 -0.3293 -2.8055 H 1 UNK 0.1229 32 H11 3.3154 -5.4326 -2.4545 H 1 UNK 0.0425 33 H12 0.8492 -7.0826 -3.1347 H 1 UNK 0.0357 34 H13 0.1754 -4.5353 -4.1546 H 1 UNK 0.0598 35 H14 1.7671 -4.5940 -5.6871 H 1 UNK 0.0235 36 H15 1.9275 -6.0583 -6.6269 H 1 UNK 0.0235 37 H16 3.3430 -5.1112 -6.2365 H 1 UNK 0.0235 38 H17 3.5074 -7.9862 -3.7686 H 1 UNK 0.0235 39 H18 4.4254 -7.2210 -5.0433 H 1 UNK 0.0235 40 H19 3.0099 -8.1680 -5.4337 H 1 UNK 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 FDBD02164 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3019 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3636 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0364 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3019 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.3895 10 C4 0.3510 -2.0568 3.9062 C.ar 1 UNK 0.3684 11 N -0.0018 -0.8997 4.4728 N.ar 1 UNK -0.2558 12 C5 -1.0089 -1.0933 5.2862 C.ar 1 UNK 0.2820 13 N1 -1.3265 -2.4016 5.2560 N.ar 1 UNK -0.0295 14 C6 -2.3466 -3.0346 5.9791 C.ar 1 UNK 0.2418 15 C7 -3.1570 -2.2960 6.8309 C.ar 1 UNK 0.0126 16 C8 -4.1618 -2.9227 7.5417 C.ar 1 UNK -0.0555 17 C9 -4.3608 -4.2843 7.4060 C.ar 1 UNK -0.0613 18 C10 -3.5554 -5.0227 6.5585 C.ar 1 UNK -0.0555 19 C11 -2.5526 -4.4008 5.8406 C.ar 1 UNK 0.0126 20 N2 -0.4371 -3.0050 4.3520 N.ar 1 UNK 0.0692 21 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 22 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 23 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 24 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 25 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 26 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 27 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 28 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 29 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 30 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 31 H10 0.4307 -0.0316 4.3039 H 1 UNK 0.1756 32 H11 -1.4780 -0.3691 5.8523 H 1 UNK 0.1630 33 H12 -3.0087 -1.2798 6.9328 H 1 UNK 0.0684 34 H13 -4.7647 -2.3742 8.1747 H 1 UNK 0.0620 35 H14 -5.1120 -4.7505 7.9384 H 1 UNK 0.0618 36 H15 -3.7037 -6.0394 6.4623 H 1 UNK 0.0620 37 H16 -1.9571 -4.9509 5.2020 H 1 UNK 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 FDBD02123 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2284 1.3073 -0.8157 C.3 1 UNK 0.0441 2 O -0.1874 -0.0001 -0.2402 O.3 1 UNK -0.3267 3 P -1.5079 -0.8791 0.0345 P.3 1 UNK 0.2290 4 S -2.6491 -0.7614 -1.4340 S.2 1 UNK 0.0032 5 O1 -1.0904 -2.4164 0.2679 O.3 1 UNK -0.3267 6 C1 -2.0294 -3.4928 0.2267 C.3 1 UNK 0.0441 7 S1 -2.4984 -0.1461 1.7597 S.3 1 UNK -0.0671 8 C2 -2.6595 1.6275 1.4151 C.3 1 UNK 0.0509 9 C3 -3.7543 1.8451 0.4027 C.ar 1 UNK 0.0899 10 N -4.9959 2.0451 0.6896 N.ar 1 UNK -0.2500 11 C4 -5.8258 2.2187 -0.3198 C.ar 1 UNK 0.0535 12 C5 -5.2505 2.1617 -1.5260 C.ar 1 UNK 0.0977 13 Cl -6.0567 2.3486 -3.0520 Cl 1 UNK -0.0742 14 S2 -3.5287 1.8699 -1.2919 S.2 1 UNK -0.0598 15 H 0.7668 1.6909 -0.9007 H 1 UNK 0.0528 16 H1 -0.8078 1.9542 -0.1906 H 1 UNK 0.0528 17 H2 -0.6749 1.2557 -1.7867 H 1 UNK 0.0528 18 H3 -1.5213 -4.4165 0.4097 H 1 UNK 0.0528 19 H4 -2.4926 -3.5254 -0.7373 H 1 UNK 0.0528 20 H5 -2.7774 -3.3425 0.9769 H 1 UNK 0.0528 21 H6 -1.7351 2.0007 1.0265 H 1 UNK 0.0450 22 H7 -2.9016 2.1460 2.3192 H 1 UNK 0.0450 23 H8 -6.8360 2.3849 -0.1901 H 1 UNK 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 FDBD02027 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0008 -0.7650 1.3020 C.3 1 UNK 0.0401 2 C1 -0.0066 -0.0041 0.0013 C.cat 1 UNK 0.2991 3 N -0.1184 1.3004 0.0066 N.2 1 UNK 0.0371 4 C2 -0.2273 1.9663 1.1817 C.1 1 UNK 0.3373 5 N1 -0.3186 2.5245 2.1668 N.1 1 UNK -0.1405 6 N2 0.1026 -0.6720 -1.1774 N.pl3 1 UNK -0.2223 7 C3 0.3430 -2.1171 -1.1809 C.3 1 UNK 0.0696 8 C4 -0.0201 0.0533 -2.4444 C.3 1 UNK 0.1067 9 C5 1.3516 0.4285 -2.9432 C.ar 1 UNK 0.0100 10 C6 1.9276 1.6347 -2.5727 C.ar 1 UNK -0.0507 11 C7 3.1908 1.9383 -3.0547 C.ar 1 UNK -0.0244 12 C8 3.8311 1.0341 -3.8840 C.ar 1 UNK 0.1292 13 Cl 5.4139 1.4017 -4.4950 Cl 1 UNK -0.0620 14 N3 3.2522 -0.1044 -4.2150 N.ar 1 UNK -0.2432 15 C9 2.0530 -0.4273 -3.7704 C.ar 1 UNK 0.0360 16 H -0.0939 -0.0786 2.1173 H 1 UNK 0.0351 17 H1 0.9204 -1.3041 1.3946 H 1 UNK 0.0351 18 H2 -0.8189 -1.4526 1.3176 H 1 UNK 0.0351 19 H3 0.4035 -2.4710 -0.1729 H 1 UNK 0.0689 20 H4 1.2623 -2.3245 -1.6875 H 1 UNK 0.0689 21 H5 -0.4613 -2.6112 -1.6848 H 1 UNK 0.0689 22 H6 -0.5995 0.9400 -2.2931 H 1 UNK 0.0778 23 H7 -0.5042 -0.5701 -3.1669 H 1 UNK 0.0778 24 H8 1.4272 2.2906 -1.9527 H 1 UNK 0.0623 25 H9 3.6482 2.8272 -2.7986 H 1 UNK 0.0648 26 H10 1.6338 -1.3299 -4.0437 H 1 UNK 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 FDBD01980 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5135 2.3428 -0.2693 C.ar 1 UNK -0.0563 2 C1 1.5980 2.9318 -0.8938 C.ar 1 UNK -0.0255 3 C2 2.8188 2.2845 -0.9238 C.ar 1 UNK 0.1383 4 C3 2.9558 1.0298 -0.3195 C.ar 1 UNK 0.1073 5 C4 1.8532 0.4415 0.3105 C.ar 1 UNK 0.1383 6 C5 0.6398 1.1029 0.3305 C.ar 1 UNK -0.0255 7 F 1.9744 -0.7697 0.8966 F 1 UNK -0.2046 8 C6 4.2541 0.3313 -0.3468 C.2 1 UNK 0.2570 9 O 5.0586 0.5087 0.5470 O.2 1 UNK -0.2695 10 N 4.5489 -0.5038 -1.3627 N.am 1 UNK -0.2357 11 C7 5.7356 -1.1422 -1.3877 C.2 1 UNK 0.3105 12 O1 6.5401 -0.9648 -0.4939 O.2 1 UNK -0.2521 13 N1 6.0303 -1.9773 -2.4037 N.am 1 UNK -0.2666 14 C8 7.2966 -2.5762 -2.4744 C.ar 1 UNK 0.0733 15 C9 8.0415 -2.7635 -1.3184 C.ar 1 UNK -0.0156 16 C10 9.2893 -3.3541 -1.3880 C.ar 1 UNK 0.0861 17 C11 9.7984 -3.7603 -2.6136 C.ar 1 UNK 0.1666 18 C12 9.0554 -3.5735 -3.7705 C.ar 1 UNK 0.1211 19 C13 7.8036 -2.9875 -3.7014 C.ar 1 UNK 0.1664 20 F1 7.0794 -2.8057 -4.8273 F 1 UNK -0.2019 21 Cl 9.6932 -4.0807 -5.3033 Cl 1 UNK -0.0766 22 O2 11.0264 -4.3413 -2.6808 O.3 1 UNK -0.4267 23 C14 11.0788 -5.7638 -2.5547 C.3 1 UNK 0.4404 24 C15 12.5322 -6.2314 -2.6545 C.3 1 UNK 0.2962 25 C16 12.5883 -7.7544 -2.5196 C.3 1 UNK 0.4300 26 F2 11.8382 -8.3414 -3.5443 F 1 UNK -0.1672 27 F3 13.9173 -8.1820 -2.6108 F 1 UNK -0.1672 28 F4 12.0609 -8.1325 -1.2802 F 1 UNK -0.1672 29 F5 13.0597 -5.8533 -3.8939 F 1 UNK -0.2254 30 F6 10.5514 -6.1419 -1.3154 F 1 UNK -0.1602 31 F7 10.3287 -6.3507 -3.5794 F 1 UNK -0.1602 32 Cl1 10.2206 -3.5874 0.0584 Cl 1 UNK -0.0796 33 F8 3.8766 2.8613 -1.5351 F 1 UNK -0.2046 34 H -0.4365 2.8561 -0.2460 H 1 UNK 0.0619 35 H1 1.4904 3.9002 -1.3596 H 1 UNK 0.0646 36 H2 -0.2120 0.6506 0.8165 H 1 UNK 0.0646 37 H3 3.9069 -0.6454 -2.0760 H 1 UNK 0.1594 38 H4 5.3666 -2.1642 -3.0859 H 1 UNK 0.1565 39 H5 7.6463 -2.4474 -0.3643 H 1 UNK 0.0653 40 H6 13.1167 -5.7741 -1.8561 H 1 UNK 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 FDBD01983 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1185 1.3887 -0.1578 C.ar 1 UNK -0.0610 2 C1 1.0364 2.1182 -0.3823 C.ar 1 UNK -0.0603 3 C2 2.2346 1.4717 -0.6237 C.ar 1 UNK -0.0427 4 C3 2.2865 0.0914 -0.6424 C.ar 1 UNK 0.0531 5 C4 1.1241 -0.6506 -0.4164 C.ar 1 UNK 0.0554 6 C5 -0.0820 0.0105 -0.1733 C.ar 1 UNK -0.0482 7 C6 1.1706 -2.1266 -0.4351 C.2 1 UNK 0.2528 8 O 2.2215 -2.6988 -0.6473 O.2 1 UNK -0.2697 9 N 0.0475 -2.8390 -0.2167 N.am 1 UNK -0.2359 10 C7 0.0900 -4.1860 -0.2337 C.2 1 UNK 0.3104 11 O1 1.1411 -4.7583 -0.4460 O.2 1 UNK -0.2521 12 N1 -1.0331 -4.8984 -0.0154 N.am 1 UNK -0.2691 13 C8 -1.0102 -6.2949 -0.1294 C.ar 1 UNK 0.0350 14 C9 -2.1123 -6.9683 -0.6389 C.ar 1 UNK -0.0370 15 C10 -2.0890 -8.3444 -0.7514 C.ar 1 UNK -0.0179 16 C11 -0.9649 -9.0541 -0.3550 C.ar 1 UNK 0.1301 17 C12 0.1366 -8.3819 0.1541 C.ar 1 UNK -0.0179 18 C13 0.1167 -7.0053 0.2618 C.ar 1 UNK -0.0370 19 O2 -0.9429 -10.4092 -0.4653 O.3 1 UNK -0.4057 20 C14 0.2469 -11.0756 -0.0382 C.3 1 UNK 0.5752 21 F 0.4728 -10.8048 1.3156 F 1 UNK -0.1328 22 F1 0.0996 -12.4549 -0.2197 F 1 UNK -0.1328 23 F2 1.3332 -10.6194 -0.7926 F 1 UNK -0.1328 24 Cl 3.7912 -0.7192 -0.9462 Cl 1 UNK -0.0828 25 H -1.0498 1.9006 0.0345 H 1 UNK 0.0618 26 H1 1.0013 3.1975 -0.3692 H 1 UNK 0.0618 27 H2 3.1317 2.0471 -0.7985 H 1 UNK 0.0632 28 H3 -0.9841 -0.5568 0.0021 H 1 UNK 0.0625 29 H4 -0.7913 -2.3823 -0.0473 H 1 UNK 0.1594 30 H5 -1.8572 -4.4445 0.2206 H 1 UNK 0.1564 31 H6 -2.9878 -6.4160 -0.9469 H 1 UNK 0.0637 32 H7 -2.9462 -8.8683 -1.1478 H 1 UNK 0.0655 33 H8 1.0113 -8.9351 0.4629 H 1 UNK 0.0655 34 H9 0.9744 -6.4821 0.6579 H 1 UNK 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 FDBD02222 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6740 -0.5113 -0.7295 C.3 1 UNK 0.0818 2 O -2.0584 -1.8147 -0.9040 O.3 1 UNK -0.4656 3 C1 -2.0549 -2.6343 0.1590 C.2 1 UNK 0.3458 4 O1 -2.5499 -2.2745 1.2008 O.2 1 UNK -0.2471 5 C2 -1.4337 -4.0032 0.0530 C.3 1 UNK 0.2146 6 C3 -2.4721 -5.0627 -0.3579 C.3 1 UNK 0.0186 7 C4 -2.9399 -5.6574 0.9422 C.ar 1 UNK -0.0333 8 C5 -4.0294 -6.4687 1.1921 C.ar 1 UNK -0.0395 9 C6 -4.2519 -6.8479 2.5120 C.ar 1 UNK 0.0413 10 C7 -3.4243 -6.4336 3.5384 C.ar 1 UNK -0.0428 11 C8 -2.3189 -5.6324 3.3055 C.ar 1 UNK -0.0511 12 C9 -2.0725 -5.2569 1.9785 C.ar 1 UNK 0.0046 13 C10 -0.9554 -4.5093 1.4110 C.2 1 UNK 0.1100 14 N 0.2331 -4.2794 1.8665 N.2 1 UNK -0.1746 15 N1 1.1385 -3.5924 1.0398 N.am 1 UNK -0.1497 16 C11 0.7666 -3.1912 -0.3171 C.3 1 UNK 0.1400 17 O2 -0.2939 -3.9929 -0.8087 O.3 1 UNK -0.3353 18 C12 2.3688 -3.2980 1.5047 C.2 1 UNK 0.3397 19 O3 3.2358 -2.9271 0.7375 O.2 1 UNK -0.2496 20 N2 2.6380 -3.4148 2.8201 N.am 1 UNK -0.1580 21 C13 3.9532 -3.6521 3.2490 C.ar 1 UNK 0.0489 22 C14 5.0005 -3.5978 2.3396 C.ar 1 UNK -0.0362 23 C15 6.2943 -3.8309 2.7621 C.ar 1 UNK -0.0179 24 C16 6.5476 -4.1194 4.0951 C.ar 1 UNK 0.1301 25 C17 5.5012 -4.1742 5.0043 C.ar 1 UNK -0.0179 26 C18 4.2077 -3.9356 4.5838 C.ar 1 UNK -0.0362 27 O4 7.8217 -4.3488 4.5106 O.3 1 UNK -0.4057 28 C19 8.0094 -4.6399 5.8970 C.3 1 UNK 0.5752 29 F 7.2911 -5.7925 6.2329 F 1 UNK -0.1328 30 F1 9.3696 -4.8478 6.1498 F 1 UNK -0.1328 31 F2 7.5513 -3.5645 6.6656 F 1 UNK -0.1328 32 C20 1.6442 -3.3037 3.7238 C.2 1 UNK 0.4147 33 O5 0.5120 -3.0634 3.3550 O.2 1 UNK -0.2254 34 O6 1.9063 -3.4590 5.0349 O.3 1 UNK -0.4530 35 C21 0.8135 -3.2140 5.9591 C.3 1 UNK 0.0833 36 Cl -5.6067 -7.8692 2.8800 Cl 1 UNK -0.0835 37 H -2.6102 0.0387 -1.6451 H 1 UNK 0.0661 38 H1 -2.1637 0.0235 0.0441 H 1 UNK 0.0661 39 H2 -3.7017 -0.6356 -0.4590 H 1 UNK 0.0661 40 H3 -2.0235 -5.8117 -0.9765 H 1 UNK 0.0351 41 H4 -3.2764 -4.6444 -0.9262 H 1 UNK 0.0351 42 H5 -4.6527 -6.7807 0.4311 H 1 UNK 0.0635 43 H6 -3.6357 -6.7292 4.5043 H 1 UNK 0.0632 44 H7 -1.7040 -5.3256 4.0754 H 1 UNK 0.0625 45 H8 1.6152 -3.3003 -0.9597 H 1 UNK 0.0790 46 H9 0.4428 -2.1716 -0.2955 H 1 UNK 0.0790 47 H10 4.8122 -3.3832 1.3479 H 1 UNK 0.0637 48 H11 7.0730 -3.7905 2.0860 H 1 UNK 0.0655 49 H12 5.6895 -4.3933 5.9950 H 1 UNK 0.0655 50 H13 3.4304 -3.9681 5.2618 H 1 UNK 0.0637 51 H14 1.1523 -3.3712 6.9618 H 1 UNK 0.0661 52 H15 0.0083 -3.8854 5.7454 H 1 UNK 0.0661 53 H16 0.4746 -2.2048 5.8512 H 1 UNK 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 FDBD02052 27 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0194 1.5788 0.0107 C.3 1 UNK -0.0418 2 C1 1.5551 1.7465 -0.0034 C.3 1 UNK -0.0067 3 C2 1.9025 0.9249 1.2489 C.3 1 UNK -0.0036 4 C3 0.8737 -0.2537 1.2437 C.3 1 UNK -0.0036 5 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0067 6 C5 0.8517 -0.2259 -1.2800 C.3 1 UNK 0.0886 7 C6 1.8730 0.9199 -1.2797 C.3 1 UNK 0.0886 8 O 0.8147 0.8346 -2.2507 O.3 1 UNK -0.3677 9 C7 1.7599 -1.5128 1.2153 C.3 1 UNK 0.1194 10 C8 2.5741 -1.5526 -0.0752 C.2 1 UNK 0.0585 11 C9 3.4459 -0.5580 -0.0581 C.2 1 UNK 0.0585 12 C10 3.2706 0.2179 1.2449 C.3 1 UNK 0.1194 13 C11 2.9210 -1.0171 2.1771 C.3 1 UNK 0.1663 14 Cl 2.3081 -0.5116 3.7902 Cl 1 UNK -0.0964 15 Cl1 4.2724 -2.1997 2.2828 Cl 1 UNK -0.0964 16 Cl2 4.6911 1.2028 1.7749 Cl 1 UNK -0.1086 17 Cl3 4.6317 -0.2376 -1.2878 Cl 1 UNK -0.0851 18 Cl4 2.4362 -2.7404 -1.3371 Cl 1 UNK -0.0851 19 Cl5 0.9722 -3.0668 1.6986 Cl 1 UNK -0.1086 20 H -0.4732 1.9840 0.8909 H 1 UNK 0.0272 21 H1 -0.5760 2.0701 -0.7599 H 1 UNK 0.0272 22 H2 2.0188 2.7108 -0.0049 H 1 UNK 0.0330 23 H3 1.8976 1.6066 2.0736 H 1 UNK 0.0329 24 H4 0.2032 -0.3524 2.0717 H 1 UNK 0.0329 25 H5 -0.9025 -0.5755 0.0118 H 1 UNK 0.0330 26 H6 0.7909 -1.2896 -1.3783 H 1 UNK 0.0625 27 H7 2.9235 1.0990 -1.3756 H 1 UNK 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 FDBD02000 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0604 1.4784 0.1339 C.3 1 UNK -0.0423 2 C1 -0.0055 -0.0492 0.0688 C.3 1 UNK 0.0482 3 C2 0.7971 -0.5818 1.2575 C.3 1 UNK -0.0423 4 C3 -1.4269 -0.6132 0.1195 C.3 1 UNK -0.0423 5 N 0.6394 -0.4619 -1.1801 N.am 1 UNK -0.2108 6 C4 1.9045 -0.0792 -1.4438 C.2 1 UNK 0.2632 7 O 2.4778 0.6842 -0.6915 O.2 1 UNK -0.2684 8 C5 2.5950 -0.5878 -2.6481 C.ar 1 UNK 0.0384 9 C6 1.8555 -1.0149 -3.7522 C.ar 1 UNK -0.0496 10 C7 2.5059 -1.4880 -4.8730 C.ar 1 UNK -0.0610 11 C8 3.8882 -1.5397 -4.9042 C.ar 1 UNK -0.0617 12 C9 4.6272 -1.1183 -3.8130 C.ar 1 UNK -0.0610 13 C10 3.9892 -0.6377 -2.6882 C.ar 1 UNK -0.0496 14 N1 -0.0589 -1.2545 -2.1005 N.am 1 UNK -0.2271 15 C11 -1.0436 -0.7136 -2.8449 C.2 1 UNK 0.2603 16 O1 -1.3259 0.4619 -2.7178 O.2 1 UNK -0.2687 17 C12 -1.7805 -1.5499 -3.8162 C.ar 1 UNK 0.0382 18 C13 -1.4628 -2.9014 -3.9604 C.ar 1 UNK -0.0496 19 C14 -2.1546 -3.6764 -4.8682 C.ar 1 UNK -0.0610 20 C15 -3.1611 -3.1166 -5.6350 C.ar 1 UNK -0.0617 21 C16 -3.4807 -1.7775 -5.4972 C.ar 1 UNK -0.0610 22 C17 -2.8009 -0.9929 -4.5887 C.ar 1 UNK -0.0496 23 H 0.9523 1.8802 0.0979 H 1 UNK 0.0251 24 H1 -0.6322 1.8579 -0.7129 H 1 UNK 0.0251 25 H2 -0.5402 1.7855 1.0632 H 1 UNK 0.0251 26 H3 0.3173 -0.2748 2.1868 H 1 UNK 0.0251 27 H4 0.8362 -1.6701 1.2111 H 1 UNK 0.0251 28 H5 1.8097 -0.1800 1.2214 H 1 UNK 0.0251 29 H6 -1.9987 -0.2337 -0.7274 H 1 UNK 0.0251 30 H7 -1.3878 -1.7015 0.0731 H 1 UNK 0.0251 31 H8 -1.9067 -0.3061 1.0487 H 1 UNK 0.0251 32 H9 0.7764 -0.9754 -3.7289 H 1 UNK 0.0625 33 H10 1.9349 -1.8191 -5.7278 H 1 UNK 0.0618 34 H11 4.3926 -1.9109 -5.7841 H 1 UNK 0.0618 35 H12 5.7059 -1.1619 -3.8435 H 1 UNK 0.0618 36 H13 4.5672 -0.3090 -1.8371 H 1 UNK 0.0625 37 H14 0.1664 -2.1925 -2.2019 H 1 UNK 0.1734 38 H15 -0.6769 -3.3393 -3.3630 H 1 UNK 0.0625 39 H16 -1.9097 -4.7222 -4.9808 H 1 UNK 0.0618 40 H17 -3.6994 -3.7276 -6.3444 H 1 UNK 0.0618 41 H18 -4.2672 -1.3466 -6.0990 H 1 UNK 0.0618 42 H19 -3.0515 0.0522 -4.4818 H 1 UNK 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 FDBD02299 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0196 -1.8386 -2.4858 C.3 1 UNK -0.0585 2 C1 1.0617 -1.7532 -1.2958 C.3 1 UNK -0.0156 3 C2 0.3772 -3.0643 -0.9042 C.3 1 UNK -0.0585 4 C3 1.4170 -0.7780 -0.1716 C.3 1 UNK 0.0677 5 C4 2.6835 0.0249 -0.3212 C.2 1 UNK 0.3116 6 O 2.6363 1.2322 -0.3270 O.2 1 UNK -0.2505 7 O1 3.8640 -0.6012 -0.4481 O.3 1 UNK -0.4595 8 C5 5.0423 0.2356 -0.5881 C.3 1 UNK 0.1230 9 C6 6.2649 -0.6359 -0.7175 C.ar 1 UNK 0.0657 10 C7 6.9567 -1.0299 0.4144 C.ar 1 UNK 0.1680 11 C8 8.0812 -1.8321 0.2954 C.ar 1 UNK 0.1670 12 C9 8.5118 -2.2389 -0.9553 C.ar 1 UNK 0.0540 13 C10 9.7341 -3.1108 -1.0846 C.3 1 UNK 0.0779 14 O2 9.3462 -4.4853 -1.0347 O.3 1 UNK -0.3782 15 C11 10.4368 -5.4015 -1.1494 C.3 1 UNK 0.0369 16 C12 7.8197 -1.8453 -2.0872 C.ar 1 UNK 0.1670 17 C13 6.6924 -1.0470 -1.9679 C.ar 1 UNK 0.1680 18 F 6.0166 -0.6631 -3.0729 F 1 UNK -0.2020 19 F1 8.2401 -2.2423 -3.3082 F 1 UNK -0.2020 20 F2 8.7569 -2.2164 1.4005 F 1 UNK -0.2020 21 F3 6.5366 -0.6325 1.6354 F 1 UNK -0.2020 22 C14 0.2623 -0.4600 -1.1237 C.3 1 UNK -0.0156 23 C15 0.4819 0.6487 -2.1549 C.3 1 UNK -0.0585 24 C16 -1.1603 -0.5769 -0.5728 C.3 1 UNK -0.0585 25 H 1.6501 -2.5540 -3.1904 H 1 UNK 0.0235 26 H1 2.9871 -2.1417 -2.1438 H 1 UNK 0.0235 27 H2 2.0915 -0.8798 -2.9553 H 1 UNK 0.0235 28 H3 0.1886 -3.6446 -1.7832 H 1 UNK 0.0235 29 H4 -0.5488 -2.8503 -0.4127 H 1 UNK 0.0235 30 H5 1.0131 -3.6150 -0.2429 H 1 UNK 0.0235 31 H6 1.5238 -0.8533 0.8904 H 1 UNK 0.0424 32 H7 5.1400 0.8613 0.2744 H 1 UNK 0.0750 33 H8 4.9449 0.8454 -1.4619 H 1 UNK 0.0750 34 H9 10.4085 -2.9011 -0.2807 H 1 UNK 0.0612 35 H10 10.2181 -2.9104 -2.0176 H 1 UNK 0.0612 36 H11 10.0665 -6.4043 -1.1034 H 1 UNK 0.0524 37 H12 11.1255 -5.2385 -0.3469 H 1 UNK 0.0524 38 H13 10.9350 -5.2478 -2.0838 H 1 UNK 0.0524 39 H14 1.5036 0.6429 -2.4727 H 1 UNK 0.0235 40 H15 0.2507 1.5961 -1.7147 H 1 UNK 0.0235 41 H16 -0.1550 0.4824 -2.9985 H 1 UNK 0.0235 42 H17 -1.2038 -1.3776 0.1356 H 1 UNK 0.0235 43 H18 -1.8388 -0.7743 -1.3763 H 1 UNK 0.0235 44 H19 -1.4332 0.3395 -0.0925 H 1 UNK 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 FDBD02199 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0527 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.3226 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK 0.2204 5 S -1.4037 -2.7661 -1.6966 S.2 1 UNK 0.0049 6 C2 -0.6311 -2.9364 1.2077 C.3 1 UNK 0.0281 7 C3 -0.8694 -2.3640 2.6065 C.3 1 UNK -0.0559 8 O1 -3.2386 -2.2710 0.4137 O.3 1 UNK -0.4437 9 C4 -3.7271 -3.5081 0.1326 C.ar 1 UNK 0.1472 10 C5 -3.3799 -4.5890 0.9291 C.ar 1 UNK 0.0017 11 C6 -3.8781 -5.8463 0.6420 C.ar 1 UNK 0.0628 12 C7 -4.7230 -6.0267 -0.4404 C.ar 1 UNK 0.0609 13 C8 -5.0703 -4.9497 -1.2359 C.ar 1 UNK -0.0200 14 C9 -4.5786 -3.6898 -0.9484 C.ar 1 UNK 0.0844 15 Cl -5.0149 -2.3386 -1.9471 Cl 1 UNK -0.0797 16 Cl1 -5.3464 -7.6066 -0.7997 Cl 1 UNK -0.0820 17 Cl2 -3.4439 -7.1999 1.6386 Cl 1 UNK -0.0819 18 H 0.9851 1.8962 0.0028 H 1 UNK 0.0252 19 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0562 22 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0562 23 H5 0.3955 -2.8022 0.9375 H 1 UNK 0.0369 24 H6 -0.8672 -3.9800 1.2044 H 1 UNK 0.0369 25 H7 -0.6333 -1.3204 2.6098 H 1 UNK 0.0235 26 H8 -0.2456 -2.8731 3.3112 H 1 UNK 0.0235 27 H9 -1.8960 -2.4983 2.8767 H 1 UNK 0.0235 28 H10 -2.7501 -4.4549 1.7356 H 1 UNK 0.0670 29 H11 -5.6968 -5.0866 -2.0445 H 1 UNK 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 FDBD01922 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0653 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0554 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK -0.0466 4 C3 0.7390 -2.0273 -1.2652 C.3 1 UNK -0.0151 5 C4 -0.6921 -2.5562 -1.3801 C.3 1 UNK -0.0583 6 C5 1.5495 -2.5123 -2.4395 C.ar 1 UNK 0.0013 7 C6 1.1756 -2.1721 -3.7253 C.ar 1 UNK -0.0244 8 C7 1.9184 -2.6171 -4.8030 C.ar 1 UNK 0.1289 9 C8 3.0374 -3.4030 -4.5971 C.ar 1 UNK 0.0024 10 C9 3.4157 -3.7454 -3.3136 C.ar 1 UNK 0.1697 11 C10 2.6748 -3.2957 -2.2300 C.ar 1 UNK 0.1505 12 O 3.0452 -3.6309 -0.9661 O.3 1 UNK -0.5042 13 N 4.6136 -4.5867 -3.0939 N.pl3 1 UNK 0.0601 14 O1 5.2662 -4.9773 -4.0453 O.2 1 UNK -0.1260 15 O2 4.9467 -4.8883 -1.9619 O.2 1 UNK -0.1260 16 N1 1.5150 -2.2520 -6.1796 N.pl3 1 UNK 0.0565 17 O3 0.5293 -1.5602 -6.3621 O.2 1 UNK -0.1261 18 O4 2.1687 -2.6435 -7.1298 O.2 1 UNK -0.1261 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 21 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0263 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0263 24 H5 1.7220 -0.1271 -1.2644 H 1 UNK 0.0271 25 H6 0.2006 -0.1431 -2.1236 H 1 UNK 0.0271 26 H7 1.1789 -2.3830 -0.3570 H 1 UNK 0.0347 27 H8 -1.1319 -2.2005 -2.2884 H 1 UNK 0.0236 28 H9 -1.2676 -2.2119 -0.5464 H 1 UNK 0.0236 29 H10 -0.6776 -3.6261 -1.3859 H 1 UNK 0.0236 30 H11 0.3411 -1.5853 -3.8814 H 1 UNK 0.0644 31 H12 3.5903 -3.7340 -5.4032 H 1 UNK 0.0664 32 H13 2.5443 -3.3268 -0.2349 H 1 UNK 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 FDBD02085 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0455 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3140 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3077 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0225 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3140 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0455 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.3099 8 C2 -1.1215 -2.8193 -1.4698 C.3 1 UNK 0.0656 9 C3 -1.2577 -4.3263 -1.2436 C.3 1 UNK 0.0174 10 S1 -2.9163 -4.8652 -1.7427 S.3 1 UNK -0.1619 11 C4 -2.8849 -6.6474 -1.4059 C.3 1 UNK -0.0180 12 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 13 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 14 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 15 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 16 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 17 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 18 H6 -1.2712 -2.5992 -2.5062 H 1 UNK 0.0573 19 H7 -1.8549 -2.3033 -0.8860 H 1 UNK 0.0573 20 H8 -1.1080 -4.5464 -0.2072 H 1 UNK 0.0399 21 H9 -0.5243 -4.8423 -1.8274 H 1 UNK 0.0399 22 H10 -3.8294 -7.0766 -1.6678 H 1 UNK 0.0340 23 H11 -2.6952 -6.8105 -0.3656 H 1 UNK 0.0340 24 H12 -2.1115 -7.1064 -1.9857 H 1 UNK 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 FDBD02213 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6360 1.3680 0.3080 C.3 1 UNK -0.0411 2 C1 0.5158 -0.1541 0.2107 C.3 1 UNK 0.0539 3 O 0.8907 -0.5787 -1.1013 O.3 1 UNK -0.3113 4 P 1.0019 -2.1285 -1.5231 P.3 1 UNK 0.2946 5 S 2.5434 -2.8656 -0.7793 S.2 1 UNK 0.0222 6 N -0.3470 -2.9617 -0.9587 N.3 1 UNK -0.2364 7 C2 -1.5711 -2.4924 -1.6215 C.3 1 UNK 0.0106 8 C3 -1.8923 -3.4065 -2.8057 C.3 1 UNK -0.0495 9 C4 -2.7327 -2.5199 -0.6262 C.3 1 UNK -0.0495 10 O1 1.0718 -2.2443 -3.1274 O.3 1 UNK -0.4336 11 C5 2.1855 -1.6942 -3.6722 C.ar 1 UNK 0.1427 12 C6 3.4044 -2.3493 -3.5768 C.ar 1 UNK -0.0187 13 C7 4.5371 -1.7882 -4.1318 C.ar 1 UNK -0.0583 14 C8 4.4667 -0.5696 -4.7876 C.ar 1 UNK -0.0608 15 C9 3.2646 0.0950 -4.8926 C.ar 1 UNK -0.0442 16 C10 2.1089 -0.4636 -4.3395 C.ar 1 UNK 0.1009 17 C11 0.8192 0.2417 -4.4484 C.2 1 UNK 0.3430 18 O2 -0.1833 -0.2473 -3.9663 O.2 1 UNK -0.2448 19 O3 0.7519 1.4287 -5.0826 O.3 1 UNK -0.4583 20 C12 -0.5508 2.0663 -5.1516 C.3 1 UNK 0.0978 21 C13 -0.7417 2.9699 -3.9318 C.3 1 UNK -0.0280 22 C14 -0.6407 2.9060 -6.4274 C.3 1 UNK -0.0280 23 H 0.3553 1.6859 1.2904 H 1 UNK 0.0252 24 H1 -0.0105 1.8236 -0.4127 H 1 UNK 0.0252 25 H2 1.6473 1.6590 0.1143 H 1 UNK 0.0252 26 H3 -0.4955 -0.4451 0.4044 H 1 UNK 0.0562 27 H4 1.1623 -0.6097 0.9313 H 1 UNK 0.0562 28 H5 -0.4342 -2.8133 0.0467 H 1 UNK 0.1324 29 H6 -1.4257 -1.4920 -1.9722 H 1 UNK 0.0459 30 H7 -2.0377 -4.4069 -2.4549 H 1 UNK 0.0245 31 H8 -1.0799 -3.3872 -3.5018 H 1 UNK 0.0245 32 H9 -2.7839 -3.0647 -3.2885 H 1 UNK 0.0245 33 H10 -2.8782 -3.5202 -0.2754 H 1 UNK 0.0245 34 H11 -3.6243 -2.1781 -1.1090 H 1 UNK 0.0245 35 H12 -2.5080 -1.8807 0.2019 H 1 UNK 0.0245 36 H13 3.4646 -3.2574 -3.0903 H 1 UNK 0.0654 37 H14 5.4417 -2.2793 -4.0578 H 1 UNK 0.0619 38 H15 5.3188 -0.1580 -5.1993 H 1 UNK 0.0618 39 H16 3.2174 1.0040 -5.3789 H 1 UNK 0.0627 40 H17 -1.3145 1.3169 -5.1633 H 1 UNK 0.0728 41 H18 0.0219 3.7193 -3.9201 H 1 UNK 0.0265 42 H19 -0.6788 2.3826 -3.0396 H 1 UNK 0.0265 43 H20 -1.7017 3.4397 -3.9827 H 1 UNK 0.0265 44 H21 0.1230 3.6554 -6.4157 H 1 UNK 0.0265 45 H22 -1.6007 3.3758 -6.4783 H 1 UNK 0.0265 46 H23 -0.5072 2.2740 -7.2805 H 1 UNK 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 FDBD01911 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3564 1.0627 -0.6411 C.3 1 UNK -0.0396 2 C1 0.0800 -0.3982 -0.3953 C.ar 1 UNK -0.0467 3 C2 -0.2875 -1.2180 -1.4464 C.ar 1 UNK -0.0557 4 C3 -0.5413 -2.5589 -1.2242 C.ar 1 UNK -0.0467 5 C4 -0.9412 -3.4497 -2.3721 C.3 1 UNK -0.0396 6 C5 -0.4283 -3.0828 0.0490 C.ar 1 UNK -0.0162 7 C6 -0.0598 -2.2624 1.1052 C.ar 1 UNK 0.1337 8 C7 0.1995 -0.9185 0.8788 C.ar 1 UNK -0.0162 9 O 0.0516 -2.7754 2.3591 O.3 1 UNK -0.4115 10 C8 1.1505 -3.5074 2.6248 C.2 1 UNK 0.4053 11 O1 2.0312 -3.6049 1.7933 O.2 1 UNK -0.2260 12 N 1.2732 -4.1317 3.8129 N.am 1 UNK -0.2839 13 C9 2.4685 -4.9279 4.1019 C.3 1 UNK 0.0032 14 H 1.4109 1.1974 -0.8817 H 1 UNK 0.0278 15 H1 -0.2539 1.4129 -1.4735 H 1 UNK 0.0278 16 H2 0.1122 1.6343 0.2543 H 1 UNK 0.0278 17 H3 -0.3767 -0.8102 -2.4424 H 1 UNK 0.0623 18 H4 -0.0486 -3.8809 -2.8254 H 1 UNK 0.0278 19 H5 -1.5845 -4.2492 -2.0046 H 1 UNK 0.0278 20 H6 -1.4796 -2.8633 -3.1167 H 1 UNK 0.0278 21 H7 -0.6271 -4.1301 0.2221 H 1 UNK 0.0657 22 H8 0.4865 -0.2778 1.6995 H 1 UNK 0.0657 23 H9 0.5702 -4.0539 4.4766 H 1 UNK 0.1517 24 H10 2.3890 -5.3526 5.1026 H 1 UNK 0.0427 25 H11 2.5546 -5.7324 3.3715 H 1 UNK 0.0427 26 H12 3.3514 -4.2911 4.0466 H 1 UNK 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 FDBD02349 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0488 1.4902 0.1014 C.ar 1 UNK -0.0617 2 C1 1.2510 2.1746 0.1182 C.ar 1 UNK -0.0612 3 C2 2.4434 1.4812 0.0795 C.ar 1 UNK -0.0540 4 C3 2.4349 0.0879 0.0240 C.ar 1 UNK -0.0168 5 C4 1.2200 -0.5964 0.0078 C.ar 1 UNK -0.0540 6 C5 0.0341 0.1080 0.0464 C.ar 1 UNK -0.0612 7 C6 3.7121 -0.6627 -0.0182 C.ar 1 UNK -0.0025 8 C7 4.6838 -0.4426 -0.9811 C.ar 1 UNK -0.0386 9 C8 5.7806 -1.2142 -0.8670 C.ar 1 UNK 0.0205 10 C9 6.9483 -1.1638 -1.7714 C.ar 1 UNK -0.0112 11 C10 6.9705 -0.2628 -2.8376 C.ar 1 UNK -0.0522 12 C11 8.0634 -0.2201 -3.6780 C.ar 1 UNK -0.0428 13 C12 9.1369 -1.0688 -3.4661 C.ar 1 UNK 0.0410 14 C13 9.1207 -1.9647 -2.4103 C.ar 1 UNK -0.0428 15 C14 8.0360 -2.0129 -1.5596 C.ar 1 UNK -0.0522 16 Cl 10.5084 -1.0099 -4.5288 Cl 1 UNK -0.0835 17 S 5.6232 -2.2902 0.5138 S.2 1 UNK -0.0876 18 C15 4.0382 -1.6325 0.8967 C.ar 1 UNK 0.0276 19 C16 3.1872 -2.0619 2.0229 C.ar 1 UNK -0.0107 20 C17 2.9685 -3.4215 2.2588 C.ar 1 UNK -0.0535 21 C18 2.1718 -3.8155 3.3134 C.ar 1 UNK -0.0612 22 C19 1.5896 -2.8679 4.1368 C.ar 1 UNK -0.0617 23 C20 1.8017 -1.5195 3.9091 C.ar 1 UNK -0.0612 24 C21 2.6007 -1.1110 2.8618 C.ar 1 UNK -0.0535 25 H -0.8406 2.0129 0.1300 H 1 UNK 0.0618 26 H1 1.2560 3.2058 0.1598 H 1 UNK 0.0618 27 H2 3.3396 1.9927 0.0916 H 1 UNK 0.0624 28 H3 1.2078 -1.6275 -0.0330 H 1 UNK 0.0624 29 H4 -0.8656 -0.3973 0.0342 H 1 UNK 0.0618 30 H5 4.5748 0.2599 -1.7292 H 1 UNK 0.0635 31 H6 6.1709 0.3699 -2.9966 H 1 UNK 0.0624 32 H7 8.0811 0.4457 -4.4663 H 1 UNK 0.0632 33 H8 9.9218 -2.5976 -2.2596 H 1 UNK 0.0632 34 H9 8.0285 -2.6752 -0.7682 H 1 UNK 0.0624 35 H10 3.4020 -4.1292 1.6454 H 1 UNK 0.0624 36 H11 2.0095 -4.8194 3.4889 H 1 UNK 0.0618 37 H12 0.9943 -3.1682 4.9245 H 1 UNK 0.0618 38 H13 1.3610 -0.8180 4.5244 H 1 UNK 0.0618 39 H14 2.7649 -0.1054 2.6982 H 1 UNK 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 FDBD02181 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.8831 -2.4612 4.6279 C.3 1 UNK -0.0645 2 C1 2.3711 -1.9020 3.2990 C.3 1 UNK -0.0463 3 C2 1.3217 -2.8510 2.7168 C.3 1 UNK 0.0054 4 S 0.7145 -2.1879 1.1412 S.3 1 UNK -0.0283 5 P 2.2992 -2.6183 -0.1997 P.3 1 UNK 0.4426 6 O 1.9033 -2.2305 -1.5720 O.2 1 UNK -0.2333 7 O1 3.6098 -1.7905 0.2350 O.3 1 UNK -0.2914 8 C3 3.6758 -0.3634 0.2010 C.3 1 UNK 0.0558 9 C4 5.0925 0.0903 0.5585 C.3 1 UNK -0.0410 10 O2 2.6226 -4.1950 -0.1598 O.3 1 UNK -0.4166 11 C5 1.6097 -4.9787 -0.6145 C.ar 1 UNK 0.1307 12 C6 0.6392 -5.4388 0.2637 C.ar 1 UNK -0.0194 13 C7 -0.3897 -6.2349 -0.2011 C.ar 1 UNK -0.0583 14 C8 -0.4525 -6.5736 -1.5401 C.ar 1 UNK -0.0615 15 C9 0.5137 -6.1168 -2.4173 C.ar 1 UNK -0.0583 16 C10 1.5412 -5.3153 -1.9586 C.ar 1 UNK -0.0194 17 H 3.6170 -1.7975 5.0351 H 1 UNK 0.0230 18 H1 3.3233 -3.4226 4.4644 H 1 UNK 0.0230 19 H2 2.0671 -2.5545 5.3137 H 1 UNK 0.0230 20 H3 3.1871 -1.8087 2.6132 H 1 UNK 0.0271 21 H4 1.9309 -0.9406 3.4626 H 1 UNK 0.0271 22 H5 0.5057 -2.9444 3.4026 H 1 UNK 0.0382 23 H6 1.7619 -3.8124 2.5532 H 1 UNK 0.0382 24 H7 2.9823 0.0426 0.9075 H 1 UNK 0.0563 25 H8 3.4279 -0.0182 -0.7810 H 1 UNK 0.0563 26 H9 5.3404 -0.2549 1.5405 H 1 UNK 0.0252 27 H10 5.1419 1.1589 0.5330 H 1 UNK 0.0252 28 H11 5.7860 -0.3157 -0.1480 H 1 UNK 0.0252 29 H12 0.6859 -5.1866 1.2633 H 1 UNK 0.0654 30 H13 -1.1121 -6.5771 0.4517 H 1 UNK 0.0619 31 H14 -1.2219 -7.1684 -1.8854 H 1 UNK 0.0618 32 H15 0.4673 -6.3748 -3.4155 H 1 UNK 0.0619 33 H16 2.2572 -4.9673 -2.6153 H 1 UNK 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 FDBD02319 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1396 1.1129 0.8284 C.ar 1 UNK -0.0390 2 C1 1.3274 1.8176 0.8360 C.ar 1 UNK -0.0411 3 C2 2.3807 1.4091 0.0369 C.ar 1 UNK 0.0527 4 C3 2.2471 0.2940 -0.7715 C.ar 1 UNK 0.0748 5 C4 1.0613 -0.4140 -0.7831 C.ar 1 UNK -0.0274 6 C5 0.0029 -0.0064 0.0181 C.ar 1 UNK 0.0354 7 N -1.1999 -0.7225 0.0086 N.am 1 UNK -0.2692 8 C6 -2.3731 -0.0709 0.1335 C.2 1 UNK 0.3081 9 O -2.3841 1.1278 0.3370 O.2 1 UNK -0.2522 10 N1 -3.5340 -0.7481 0.0328 N.am 1 UNK -0.2692 11 C7 -4.7494 -0.0909 0.2579 C.ar 1 UNK 0.0354 12 C8 -4.9082 1.2315 -0.1347 C.ar 1 UNK -0.0390 13 C9 -6.1082 1.8776 0.0886 C.ar 1 UNK -0.0411 14 C10 -7.1519 1.2083 0.7030 C.ar 1 UNK 0.0527 15 C11 -6.9961 -0.1095 1.0957 C.ar 1 UNK 0.0748 16 C12 -5.8002 -0.7621 0.8692 C.ar 1 UNK -0.0274 17 C13 -8.1347 -0.8352 1.7651 C.3 1 UNK 0.4188 18 F -7.7410 -2.1434 2.0664 F 1 UNK -0.1658 19 F1 -8.4826 -0.1693 2.9453 F 1 UNK -0.1658 20 F2 -9.2376 -0.8666 0.9049 F 1 UNK -0.1658 21 Cl -8.6591 2.0232 0.9822 Cl 1 UNK -0.0830 22 C14 3.3964 -0.1480 -1.6404 C.3 1 UNK 0.4188 23 F3 3.0249 -1.2887 -2.3602 F 1 UNK -0.1658 24 F4 3.7288 0.8780 -2.5314 F 1 UNK -0.1658 25 F5 4.5022 -0.4437 -0.8361 F 1 UNK -0.1658 26 Cl1 3.8722 2.2975 0.0483 Cl 1 UNK -0.0830 27 H -0.6807 1.4295 1.4556 H 1 UNK 0.0636 28 H1 1.4340 2.6885 1.4658 H 1 UNK 0.0633 29 H2 0.9573 -1.2838 -1.4147 H 1 UNK 0.0642 30 H3 -1.1890 -1.6877 -0.0878 H 1 UNK 0.1564 31 H4 -3.5274 -1.6908 -0.1956 H 1 UNK 0.1564 32 H5 -4.0938 1.7545 -0.6140 H 1 UNK 0.0636 33 H6 -6.2321 2.9063 -0.2163 H 1 UNK 0.0633 34 H7 -5.6791 -1.7905 1.1758 H 1 UNK 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 FDBD01915 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4836 1.1090 0.3526 C.3 1 UNK -0.0379 2 C1 -0.7819 -0.2105 0.1586 C.ar 1 UNK -0.0273 3 C2 -0.9046 -0.8837 -1.0360 C.ar 1 UNK -0.0396 4 C3 -0.2563 -2.1093 -1.2238 C.ar 1 UNK 0.0529 5 C4 0.5171 -2.6533 -0.1989 C.ar 1 UNK -0.0303 6 C5 0.6414 -1.9733 1.0084 C.ar 1 UNK 0.0586 7 C6 -0.0083 -0.7411 1.1846 C.ar 1 UNK 0.0490 8 N 0.1125 -0.0576 2.3887 N.am 1 UNK -0.2793 9 C7 0.5360 1.2219 2.3978 C.2 1 UNK 0.2668 10 O 0.7164 1.8103 1.3486 O.2 1 UNK -0.2682 11 C8 0.7799 1.9066 3.6760 C.ar 1 UNK 0.1321 12 C9 0.7297 1.3397 4.9337 C.ar 1 UNK 0.0030 13 C10 1.0248 2.3383 5.8603 C.ar 1 UNK 0.1292 14 Br 1.0954 2.1127 7.7365 Br 1 UNK -0.0268 15 N1 1.2453 3.4589 5.2181 N.ar 1 UNK -0.1574 16 N2 1.1058 3.2268 3.8441 N.ar 1 UNK -0.2071 17 C11 1.2628 4.1729 2.8282 C.ar 1 UNK 0.1732 18 C12 1.4571 5.5105 3.1563 C.ar 1 UNK 0.0851 19 C13 1.6114 6.4377 2.1388 C.ar 1 UNK -0.0383 20 C14 1.5656 5.9923 0.8252 C.ar 1 UNK -0.0421 21 C15 1.3692 4.6483 0.5733 C.ar 1 UNK 0.0300 22 N3 1.2308 3.7875 1.5628 N.ar 1 UNK -0.2349 23 Cl 1.5051 6.0111 4.8179 Cl 1 UNK -0.0797 24 C16 1.4588 -2.5432 2.0997 C.2 1 UNK 0.2167 25 N4 1.6588 -1.8590 3.1880 N.2 1 UNK -0.2537 26 C17 2.5575 -2.3757 4.2232 C.3 1 UNK 0.0320 27 O1 1.9990 -3.7761 1.9670 O.2 1 UNK -0.4922 28 C18 -0.3873 -2.8053 -2.4684 C.1 1 UNK 0.0992 29 N5 -0.4913 -3.3575 -3.4557 N.1 1 UNK -0.1909 30 H -0.8119 1.9218 0.0761 H 1 UNK 0.0278 31 H1 -2.3733 1.1433 -0.2761 H 1 UNK 0.0278 32 H2 -1.7730 1.2165 1.3979 H 1 UNK 0.0278 33 H3 -1.5037 -0.4645 -1.8309 H 1 UNK 0.0634 34 H4 1.0178 -3.5995 -0.3417 H 1 UNK 0.0638 35 H5 -0.1079 -0.5014 3.2226 H 1 UNK 0.1552 36 H6 0.5024 0.3082 5.1591 H 1 UNK 0.0668 37 H7 1.7634 7.4833 2.3627 H 1 UNK 0.0634 38 H8 1.6820 6.6892 0.0084 H 1 UNK 0.0633 39 H9 1.3325 4.2973 -0.4474 H 1 UNK 0.0830 40 H10 2.2345 -3.3736 4.5197 H 1 UNK 0.0473 41 H11 3.5735 -2.4241 3.8313 H 1 UNK 0.0473 42 H12 2.5332 -1.7138 5.0889 H 1 UNK 0.0473 43 H13 2.5166 -4.0631 2.7317 H 1 UNK 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 FDBD02249 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8641 0.5220 -2.6271 C.3 1 UNK -0.0585 2 C1 3.8685 -0.9971 -2.4450 C.3 1 UNK -0.0143 3 C2 3.0596 -1.7876 -3.4753 C.3 1 UNK -0.0585 4 C3 5.1479 -1.6403 -1.9062 C.3 1 UNK -0.0011 5 C4 6.3073 -0.7291 -1.5957 C.2 1 UNK -0.0499 6 C5 7.4535 -0.8900 -2.2162 C.2 1 UNK 0.1029 7 Cl 7.6330 -2.1523 -3.3943 Cl 1 UNK -0.0708 8 Cl1 8.7892 0.1597 -1.8585 Cl 1 UNK -0.0708 9 C6 3.9094 -1.5369 -1.0139 C.3 1 UNK 0.0689 10 C7 3.9423 -0.5316 0.1083 C.2 1 UNK 0.3129 11 O 3.9360 0.6510 -0.1396 O.2 1 UNK -0.2504 12 O1 3.9785 -0.9499 1.3832 O.3 1 UNK -0.4412 13 C8 4.0087 0.0740 2.4123 C.3 1 UNK 0.2129 14 C9 2.6317 0.4210 2.7998 C.1 1 UNK 0.1123 15 N 1.5690 0.6888 3.0988 N.1 1 UNK -0.1923 16 C10 4.7535 -0.4448 3.6153 C.ar 1 UNK 0.0105 17 C11 4.6609 -1.7802 3.9615 C.ar 1 UNK -0.0511 18 C12 5.3429 -2.2603 5.0642 C.ar 1 UNK -0.0224 19 C13 6.1197 -1.4045 5.8243 C.ar 1 UNK 0.1654 20 C14 6.2137 -0.0624 5.4777 C.ar 1 UNK 0.1638 21 C15 5.5324 0.4136 4.3674 C.ar 1 UNK -0.0088 22 O2 6.9758 0.7816 6.2226 O.3 1 UNK -0.4531 23 C16 6.9561 2.1035 5.9090 C.ar 1 UNK 0.1286 24 C17 6.0099 2.9402 6.4835 C.ar 1 UNK -0.0193 25 C18 5.9921 4.2837 6.1630 C.ar 1 UNK -0.0583 26 C19 6.9161 4.7951 5.2704 C.ar 1 UNK -0.0615 27 C20 7.8598 3.9635 4.6961 C.ar 1 UNK -0.0583 28 C21 7.8859 2.6204 5.0180 C.ar 1 UNK -0.0193 29 F 6.7856 -1.8730 6.9024 F 1 UNK -0.2016 30 H 2.9136 0.8329 -3.0076 H 1 UNK 0.0235 31 H1 4.6329 0.8007 -3.3171 H 1 UNK 0.0235 32 H2 4.0427 0.9948 -1.6840 H 1 UNK 0.0235 33 H3 2.1977 -1.2221 -3.7621 H 1 UNK 0.0235 34 H4 2.7495 -2.7181 -3.0476 H 1 UNK 0.0235 35 H5 3.6658 -1.9754 -4.3368 H 1 UNK 0.0235 36 H6 5.7870 -2.4371 -2.2250 H 1 UNK 0.0357 37 H7 6.2006 0.0214 -0.8954 H 1 UNK 0.0598 38 H8 3.3227 -2.2313 -0.4496 H 1 UNK 0.0425 39 H9 4.5031 0.9446 2.0348 H 1 UNK 0.0948 40 H10 4.0815 -2.4199 3.3957 H 1 UNK 0.0623 41 H11 5.2724 -3.2575 5.3203 H 1 UNK 0.0647 42 H12 5.6072 1.4084 4.1031 H 1 UNK 0.0659 43 H13 5.3200 2.5590 7.1497 H 1 UNK 0.0654 44 H14 5.2886 4.9063 6.5901 H 1 UNK 0.0619 45 H15 6.9014 5.7992 5.0324 H 1 UNK 0.0618 46 H16 8.5452 4.3466 4.0264 H 1 UNK 0.0619 47 H17 8.5963 2.0020 4.5962 H 1 UNK 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 FDBD02239 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6941 0.4721 0.4200 C.3 1 UNK -0.0388 2 C1 0.6526 -1.0197 0.2110 C.ar 1 UNK -0.0364 3 C2 0.5376 -1.5364 -1.0639 C.ar 1 UNK -0.0068 4 C3 0.4994 -2.9053 -1.2571 C.ar 1 UNK -0.0551 5 C4 0.5767 -3.7642 -0.1753 C.ar 1 UNK -0.0608 6 C5 0.6923 -3.2585 1.1035 C.ar 1 UNK -0.0538 7 C6 0.7361 -1.8801 1.3036 C.ar 1 UNK -0.0146 8 C7 0.8604 -1.3305 2.6764 C.ar 1 UNK -0.0176 9 C8 1.8256 -0.3660 2.9587 C.ar 1 UNK -0.0540 10 C9 1.9365 0.1421 4.2371 C.ar 1 UNK -0.0612 11 C10 1.0917 -0.3044 5.2372 C.ar 1 UNK -0.0617 12 C11 0.1320 -1.2619 4.9627 C.ar 1 UNK -0.0612 13 C12 0.0085 -1.7727 3.6864 C.ar 1 UNK -0.0540 14 C13 0.4529 -0.6072 -2.2472 C.3 1 UNK 0.1178 15 O 0.3384 -1.3862 -3.4672 O.3 1 UNK -0.4596 16 C14 0.2524 -0.7041 -4.6200 C.2 1 UNK 0.3116 17 O1 0.2722 0.5039 -4.6101 O.2 1 UNK -0.2505 18 C15 0.1312 -1.4450 -5.9267 C.3 1 UNK 0.0689 19 C16 -0.9692 -0.9996 -6.8919 C.3 1 UNK -0.0019 20 C17 -1.8485 0.1468 -6.4634 C.2 1 UNK -0.0567 21 C18 -2.6928 0.6793 -7.3142 C.2 1 UNK 0.1170 22 C19 -3.5721 1.8257 -6.8857 C.3 1 UNK 0.4275 23 F -3.3081 2.1415 -5.5486 F 1 UNK -0.1651 24 F1 -3.3091 2.9407 -7.6888 F 1 UNK -0.1651 25 F2 -4.9154 1.4594 -7.0220 F 1 UNK -0.1651 26 Cl -2.7974 0.0635 -8.9340 Cl 1 UNK -0.0794 27 C20 -1.1072 -2.3202 -6.1303 C.3 1 UNK -0.0144 28 C21 -0.9338 -3.6158 -6.9255 C.3 1 UNK -0.0585 29 C22 -2.1279 -2.3759 -4.9919 C.3 1 UNK -0.0585 30 H 0.7849 0.6835 1.4650 H 1 UNK 0.0278 31 H1 -0.2071 0.9101 0.0446 H 1 UNK 0.0278 32 H2 1.5339 0.8820 -0.1011 H 1 UNK 0.0278 33 H3 0.4129 -3.2875 -2.2118 H 1 UNK 0.0621 34 H4 0.5479 -4.7849 -0.3249 H 1 UNK 0.0618 35 H5 0.7462 -3.8999 1.9101 H 1 UNK 0.0624 36 H6 2.4564 -0.0322 2.2132 H 1 UNK 0.0624 37 H7 2.6510 0.8565 4.4472 H 1 UNK 0.0618 38 H8 1.1778 0.0783 6.1917 H 1 UNK 0.0618 39 H9 -0.4928 -1.5950 5.7135 H 1 UNK 0.0618 40 H10 -0.7135 -2.4808 3.4806 H 1 UNK 0.0624 41 H11 1.3355 -0.0039 -2.2908 H 1 UNK 0.0749 42 H12 -0.4055 0.0233 -2.1448 H 1 UNK 0.0749 43 H13 1.1874 -1.5987 -6.0019 H 1 UNK 0.0425 44 H14 -1.0024 -0.7129 -7.9222 H 1 UNK 0.0357 45 H15 -1.7863 0.5129 -5.5005 H 1 UNK 0.0589 46 H16 -0.2020 -3.4685 -7.6921 H 1 UNK 0.0235 47 H17 -1.8675 -3.8883 -7.3713 H 1 UNK 0.0235 48 H18 -0.6106 -4.3966 -6.2692 H 1 UNK 0.0235 49 H19 -2.1707 -1.4244 -4.5043 H 1 UNK 0.0235 50 H20 -1.8349 -3.1252 -4.2865 H 1 UNK 0.0235 51 H21 -3.0919 -2.6170 -5.3887 H 1 UNK 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 FDBD02023 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0179 1.4652 0.0101 C.3 1 UNK 0.1331 2 C1 1.4727 1.8587 -0.0020 C.3 1 UNK 0.0949 3 N 2.1652 0.5593 -0.0156 N.pl3 1 UNK -0.2155 4 C2 3.6167 0.3616 -0.0298 C.3 1 UNK 0.0936 5 C3 4.1272 0.2857 1.3861 C.ar 1 UNK 0.0422 6 C4 4.2524 -0.8248 2.1175 C.ar 1 UNK 0.0425 7 N1 4.7244 -0.6291 3.3331 N.ar 1 UNK -0.2357 8 C5 5.0040 0.5868 3.6663 C.ar 1 UNK 0.1674 9 Cl 5.6344 1.0747 5.2085 Cl 1 UNK -0.0543 10 S 4.6712 1.6455 2.3656 S.2 1 UNK -0.0578 11 C6 1.2224 -0.4317 -0.0119 C.cat 1 UNK 0.3938 12 N2 0.0021 -0.0041 0.0020 N.2 1 UNK -0.1124 13 N3 1.5446 -1.7682 -0.0222 N.pl3 1 UNK -0.0685 14 N4 0.5294 -2.7336 -0.0177 N.pl3 1 UNK 0.1758 15 O -0.6388 -2.3888 -0.0047 O.2 1 UNK -0.0960 16 O1 0.8148 -3.9176 -0.0268 O.2 1 UNK -0.0960 17 H -0.5015 1.8341 0.8904 H 1 UNK 0.0723 18 H1 -0.5585 1.8742 -0.8178 H 1 UNK 0.0723 19 H2 1.7281 2.4202 0.8723 H 1 UNK 0.0667 20 H3 1.7348 2.4819 -0.8313 H 1 UNK 0.0667 21 H4 4.0835 1.1820 -0.5337 H 1 UNK 0.0691 22 H5 3.8476 -0.5493 -0.5415 H 1 UNK 0.0691 23 H6 4.0003 -1.7597 1.7604 H 1 UNK 0.0839 24 H7 2.4888 -2.0468 -0.0327 H 1 UNK 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 FDBD01931 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1525 1.4918 0.0091 C.3 1 UNK -0.0377 2 C1 -0.0590 -0.0123 0.0032 C.ar 1 UNK -0.0237 3 C2 -0.0518 -0.6997 -1.1933 C.ar 1 UNK -0.0385 4 C3 0.0341 -2.0813 -1.2003 C.ar 1 UNK 0.0414 5 C4 0.1131 -2.7816 -0.0083 C.ar 1 UNK -0.0414 6 C5 0.1068 -2.1052 1.1939 C.ar 1 UNK -0.0346 7 C6 0.0263 -0.7121 1.2070 C.ar 1 UNK 0.0683 8 N 0.0196 -0.0339 2.3998 N.2 1 UNK -0.2402 9 C7 -0.7720 -0.4149 3.3609 C.2 1 UNK 0.0840 10 N1 -0.7034 0.1925 4.5850 N.pl3 1 UNK -0.3272 11 C8 0.2607 1.2715 4.8143 C.3 1 UNK 0.0012 12 C9 -1.5940 -0.2361 5.6664 C.3 1 UNK 0.0012 13 Cl 0.0420 -2.9394 -2.7094 Cl 1 UNK -0.0835 14 H -0.1445 1.8457 1.0189 H 1 UNK 0.0278 15 H1 -1.0613 1.7945 -0.4677 H 1 UNK 0.0278 16 H2 0.6819 1.9031 -0.5196 H 1 UNK 0.0278 17 H3 -0.1106 -0.1828 -2.0846 H 1 UNK 0.0635 18 H4 0.1768 -3.8116 -0.0194 H 1 UNK 0.0633 19 H5 0.1615 -2.6283 2.0818 H 1 UNK 0.0639 20 H6 -1.4511 -1.1750 3.1993 H 1 UNK 0.0999 21 H7 0.8203 1.4460 3.9191 H 1 UNK 0.0428 22 H8 0.9276 0.9923 5.6031 H 1 UNK 0.0428 23 H9 -0.2616 2.1643 5.0882 H 1 UNK 0.0428 24 H10 -2.2233 -1.0280 5.3174 H 1 UNK 0.0428 25 H11 -2.1992 0.5893 5.9783 H 1 UNK 0.0428 26 H12 -1.0099 -0.5827 6.4932 H 1 UNK 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 FDBD02160 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3199 1.4491 1.5861 C.3 1 UNK -0.0306 2 C1 0.2855 -0.0501 1.2829 C.3 1 UNK 0.0891 3 O 0.9877 -0.3061 0.0650 O.2 1 UNK -0.4679 4 C2 1.0515 -1.5957 -0.3496 C.2 1 UNK 0.3281 5 N 0.5393 -2.6311 0.2352 N.2 1 UNK 0.0463 6 N1 0.7122 -3.8673 -0.3453 N.am 1 UNK -0.0002 7 C3 0.1613 -5.0833 0.2581 C.3 1 UNK 0.2281 8 S -1.4915 -5.3992 -0.4196 S.3 1 UNK -0.0016 9 P -2.7052 -4.0002 0.6119 P.3 1 UNK 0.2343 10 S1 -4.4913 -4.2710 0.1543 S.2 1 UNK 0.0033 11 O1 -2.5219 -4.1982 2.1991 O.3 1 UNK -0.3266 12 C4 -2.5162 -5.4815 2.8278 C.3 1 UNK 0.0441 13 O2 -2.2672 -2.5057 0.2034 O.3 1 UNK -0.3266 14 C5 -2.5974 -1.9144 -1.0549 C.3 1 UNK 0.0441 15 C6 1.4123 -3.9040 -1.4950 C.2 1 UNK 0.4793 16 O3 1.6828 -4.8807 -2.1716 O.2 1 UNK -0.2045 17 S2 1.8470 -2.2130 -1.8089 S.3 1 UNK 0.0905 18 H -0.2059 1.6407 2.4981 H 1 UNK 0.0262 19 H1 -0.1462 1.9856 0.7862 H 1 UNK 0.0262 20 H2 1.3359 1.7695 1.6861 H 1 UNK 0.0262 21 H3 -0.7305 -0.3705 1.1829 H 1 UNK 0.0694 22 H4 0.7516 -0.5865 2.0828 H 1 UNK 0.0694 23 H5 0.0938 -4.9563 1.3184 H 1 UNK 0.1181 24 H6 0.8013 -5.9121 0.0383 H 1 UNK 0.1181 25 H7 -2.3804 -5.3614 3.8823 H 1 UNK 0.0528 26 H8 -1.7161 -6.0700 2.4299 H 1 UNK 0.0528 27 H9 -3.4478 -5.9739 2.6419 H 1 UNK 0.0528 28 H10 -2.2012 -0.9214 -1.0973 H 1 UNK 0.0528 29 H11 -3.6612 -1.8789 -1.1641 H 1 UNK 0.0528 30 H12 -2.1770 -2.5002 -1.8455 H 1 UNK 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 FDBD02159 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0110 1.0064 0.5228 C.3 1 UNK -0.0411 2 C1 0.6449 -0.4202 0.1083 C.3 1 UNK 0.0525 3 O -0.7620 -0.6155 0.2651 O.3 1 UNK -0.3235 4 P -1.4783 -2.0417 0.0529 P.3 1 UNK 0.2348 5 S -1.0845 -3.1551 1.4944 S.2 1 UNK 0.0033 6 O1 -3.0718 -1.8328 -0.0442 O.3 1 UNK -0.3235 7 C2 -4.0064 -2.9066 0.0792 C.3 1 UNK 0.0525 8 C3 -5.4296 -2.3627 -0.0613 C.3 1 UNK -0.0411 9 S1 -0.7714 -2.9280 -1.7384 S.3 1 UNK -0.0016 10 C4 -1.4361 -1.8350 -3.0245 C.3 1 UNK 0.2281 11 N -0.6515 -0.5986 -3.0680 N.am 1 UNK -0.0002 12 C5 -1.0543 0.5163 -2.4292 C.2 1 UNK 0.4793 13 O2 -2.0616 0.6692 -1.7607 O.2 1 UNK -0.2045 14 S2 0.2081 1.7130 -2.7777 S.3 1 UNK 0.0905 15 C6 1.1791 0.6027 -3.7616 C.2 1 UNK 0.3278 16 N1 0.5365 -0.5213 -3.7591 N.2 1 UNK 0.0463 17 O3 2.3537 0.8731 -4.3830 O.2 1 UNK -0.4709 18 C7 2.9547 -0.1899 -5.1251 C.3 1 UNK 0.0811 19 H 2.0644 1.1527 0.4054 H 1 UNK 0.0252 20 H1 0.7414 1.1606 1.5467 H 1 UNK 0.0252 21 H2 0.4832 1.7036 -0.0939 H 1 UNK 0.0252 22 H3 1.1727 -1.1174 0.7250 H 1 UNK 0.0561 23 H4 0.9145 -0.5745 -0.9156 H 1 UNK 0.0561 24 H5 -3.8942 -3.3687 1.0377 H 1 UNK 0.0561 25 H6 -3.8232 -3.6289 -0.6886 H 1 UNK 0.0561 26 H7 -5.6128 -1.6404 0.7066 H 1 UNK 0.0252 27 H8 -6.1295 -3.1668 0.0311 H 1 UNK 0.0252 28 H9 -5.5418 -1.9006 -1.0198 H 1 UNK 0.0252 29 H10 -2.4566 -1.6022 -2.8023 H 1 UNK 0.1181 30 H11 -1.3808 -2.3261 -3.9735 H 1 UNK 0.1181 31 H12 3.8692 0.1529 -5.5622 H 1 UNK 0.0661 32 H13 2.2867 -0.5072 -5.8984 H 1 UNK 0.0661 33 H14 3.1582 -1.0114 -4.4704 H 1 UNK 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 FDBD02273 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3230 0.2687 -1.7627 C.3 1 UNK -0.0585 2 C1 0.4073 -0.8526 -0.7251 C.3 1 UNK -0.0144 3 C2 -0.9232 -1.2713 -0.0963 C.3 1 UNK -0.0585 4 C3 1.4586 -1.9421 -0.9462 C.3 1 UNK -0.0033 5 C4 2.3317 -1.8286 -2.1692 C.2 1 UNK -0.0752 6 C5 2.3073 -2.7689 -3.0810 C.2 1 UNK 0.0146 7 C6 1.2868 -3.8746 -2.9959 C.3 1 UNK 0.4106 8 F 0.0759 -3.3563 -2.5245 F 1 UNK -0.1665 9 F1 1.0938 -4.4296 -4.2655 F 1 UNK -0.1665 10 F2 1.7435 -4.8642 -2.1188 F 1 UNK -0.1665 11 C7 1.6541 -0.9035 0.1603 C.3 1 UNK 0.0688 12 C8 2.7051 0.1545 -0.0564 C.2 1 UNK 0.3116 13 O 2.4050 1.3238 -0.0043 O.2 1 UNK -0.2505 14 O1 3.9746 -0.2020 -0.3073 O.3 1 UNK -0.4595 15 C9 4.9334 0.8702 -0.5057 C.3 1 UNK 0.1230 16 C10 6.2953 0.2831 -0.7736 C.ar 1 UNK 0.0657 17 C11 7.1528 0.0159 0.2792 C.ar 1 UNK 0.1680 18 C12 8.4055 -0.5247 0.0329 C.ar 1 UNK 0.1670 19 C13 8.7984 -0.7972 -1.2658 C.ar 1 UNK 0.0540 20 C14 10.1600 -1.3848 -1.5336 C.3 1 UNK 0.0779 21 O2 10.0755 -2.8112 -1.5137 O.3 1 UNK -0.3782 22 C15 11.3195 -3.4705 -1.7581 C.3 1 UNK 0.0369 23 C16 7.9406 -0.5304 -2.3186 C.ar 1 UNK 0.1670 24 C17 6.6861 0.0057 -2.0718 C.ar 1 UNK 0.1680 25 F3 5.8485 0.2657 -3.0995 F 1 UNK -0.2020 26 F4 8.3241 -0.7964 -3.5864 F 1 UNK -0.2020 27 F5 9.2429 -0.7851 1.0606 F 1 UNK -0.2020 28 F6 6.7695 0.2823 1.5470 F 1 UNK -0.2020 29 H -0.4491 0.9551 -1.4842 H 1 UNK 0.0235 30 H1 0.0997 -0.1492 -2.7221 H 1 UNK 0.0235 31 H2 1.2595 0.7843 -1.8075 H 1 UNK 0.0235 32 H3 -1.5579 -0.4151 -0.0013 H 1 UNK 0.0235 33 H4 -0.7439 -1.6914 0.8713 H 1 UNK 0.0235 34 H5 -1.3983 -2.0002 -0.7191 H 1 UNK 0.0235 35 H6 1.4440 -3.0112 -0.9871 H 1 UNK 0.0356 36 H7 2.9489 -1.0101 -2.2884 H 1 UNK 0.0575 37 H8 2.9868 -2.7525 -3.8575 H 1 UNK 0.0657 38 H9 1.8329 -0.9448 1.2144 H 1 UNK 0.0425 39 H10 4.9742 1.4793 0.3730 H 1 UNK 0.0750 40 H11 4.6322 1.4680 -1.3404 H 1 UNK 0.0750 41 H12 10.8444 -1.0575 -0.7791 H 1 UNK 0.0612 42 H13 10.5056 -1.0613 -2.4932 H 1 UNK 0.0612 43 H14 11.1738 -4.5301 -1.7269 H 1 UNK 0.0524 44 H15 12.0275 -3.1856 -1.0081 H 1 UNK 0.0524 45 H16 11.6887 -3.1895 -2.7223 H 1 UNK 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 FDBD02157 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4064 10 C4 3.2571 -1.9839 -2.2457 C.ar 1 UNK 0.2410 11 C5 3.8083 -0.6928 -2.2806 C.ar 1 UNK 0.0901 12 N 5.0374 -0.4798 -1.8754 N.ar 1 UNK -0.2482 13 C6 5.7759 -1.5011 -1.4239 C.ar 1 UNK 0.0894 14 C7 7.0953 -1.3009 -0.9832 C.ar 1 UNK -0.0342 15 C8 7.8229 -2.3576 -0.5288 C.ar 1 UNK -0.0596 16 C9 7.2788 -3.6400 -0.4931 C.ar 1 UNK -0.0596 17 C10 6.0045 -3.8713 -0.9117 C.ar 1 UNK -0.0341 18 C11 5.2228 -2.8049 -1.3875 C.ar 1 UNK 0.0930 19 N1 3.9647 -3.0023 -1.8004 N.ar 1 UNK -0.2098 20 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 22 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 24 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 25 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 26 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 27 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 28 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 29 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 30 H10 3.2409 0.0959 -2.6284 H 1 UNK 0.0884 31 H11 7.5108 -0.3565 -1.0040 H 1 UNK 0.0639 32 H12 8.7915 -2.2069 -0.2061 H 1 UNK 0.0618 33 H13 7.8501 -4.4255 -0.1443 H 1 UNK 0.0618 34 H14 5.6140 -4.8260 -0.8798 H 1 UNK 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 FDBD02150 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0884 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.4765 4 C2 0.7765 -1.8064 -1.3357 C.ar 1 UNK 0.2215 5 C3 1.4184 -2.3337 -2.4506 C.ar 1 UNK 0.0619 6 C4 1.5011 -3.7159 -2.5710 C.ar 1 UNK 0.2290 7 N 0.9672 -4.4798 -1.6224 N.ar 1 UNK -0.1972 8 C5 0.3667 -3.9425 -0.5802 C.ar 1 UNK 0.1392 9 C6 -0.2238 -4.8466 0.4710 C.3 1 UNK 0.0135 10 C7 0.4422 -4.5641 1.8192 C.3 1 UNK -0.0557 11 C8 -1.7276 -4.5869 0.5807 C.3 1 UNK -0.0557 12 N1 0.2725 -2.6370 -0.4280 N.ar 1 UNK -0.1975 13 O1 2.1168 -4.2771 -3.6402 O.3 1 UNK -0.4078 14 P 3.6917 -4.5353 -3.4280 P.3 1 UNK 0.3620 15 S 4.4690 -3.0297 -2.6522 S.2 1 UNK 0.0363 16 O2 3.9018 -5.8059 -2.4617 O.3 1 UNK -0.3050 17 C9 5.1485 -6.1065 -1.8313 C.3 1 UNK 0.0464 18 O3 4.3849 -4.8236 -4.8522 O.3 1 UNK -0.3050 19 C10 5.7994 -4.7832 -5.0517 C.3 1 UNK 0.0464 20 H -0.5195 1.8709 0.8908 H 1 UNK 0.0262 21 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0262 22 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0262 23 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0694 24 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0694 25 H5 1.8231 -1.7146 -3.1703 H 1 UNK 0.0725 26 H6 -0.0571 -5.8676 0.1978 H 1 UNK 0.0374 27 H7 0.2755 -3.5431 2.0924 H 1 UNK 0.0236 28 H8 1.4939 -4.7457 1.7425 H 1 UNK 0.0236 29 H9 0.0229 -5.2060 2.5656 H 1 UNK 0.0236 30 H10 -1.8942 -3.5659 0.8539 H 1 UNK 0.0236 31 H11 -2.1469 -5.2288 1.3271 H 1 UNK 0.0236 32 H12 -2.1934 -4.7844 -0.3621 H 1 UNK 0.0236 33 H13 5.0451 -6.9930 -1.2410 H 1 UNK 0.0529 34 H14 5.4358 -5.2903 -1.2018 H 1 UNK 0.0529 35 H15 5.8981 -6.2613 -2.5790 H 1 UNK 0.0529 36 H16 6.0219 -5.0070 -6.0741 H 1 UNK 0.0529 37 H17 6.2698 -5.5056 -4.4179 H 1 UNK 0.0529 38 H18 6.1656 -3.8067 -4.8125 H 1 UNK 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 FDBD02198 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0412 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0505 3 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.3431 4 P -1.6939 -2.0690 0.0071 P.3 1 UNK 0.1067 5 S -0.9888 -2.8605 -1.5255 S.2 1 UNK -0.0257 6 C2 -0.9757 -2.8593 1.4846 C.3 1 UNK 0.0025 7 C3 -1.5546 -2.2094 2.7429 C.3 1 UNK -0.0582 8 S1 -3.7992 -2.3171 0.0259 S.3 1 UNK -0.0649 9 C4 -3.9920 -4.0685 0.0183 C.ar 1 UNK 0.0146 10 C5 -4.0740 -4.7551 -1.1872 C.ar 1 UNK -0.0479 11 C6 -4.2250 -6.1276 -1.1893 C.ar 1 UNK -0.0607 12 C7 -4.2948 -6.8191 0.0064 C.ar 1 UNK -0.0617 13 C8 -4.2140 -6.1392 1.2081 C.ar 1 UNK -0.0607 14 C9 -4.0567 -4.7674 1.2178 C.ar 1 UNK -0.0479 15 H 0.9851 1.8962 0.0028 H 1 UNK 0.0252 16 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0252 17 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 18 H3 0.5196 -0.3585 0.8688 H 1 UNK 0.0561 19 H4 0.5029 -0.3492 -0.8783 H 1 UNK 0.0561 20 H5 0.0869 -2.7341 1.4751 H 1 UNK 0.0344 21 H6 -1.2119 -3.9029 1.4813 H 1 UNK 0.0344 22 H7 -1.3184 -1.1658 2.7462 H 1 UNK 0.0234 23 H8 -1.1331 -2.6733 3.6101 H 1 UNK 0.0234 24 H9 -2.6172 -2.3346 2.7524 H 1 UNK 0.0234 25 H10 -4.0221 -4.2397 -2.0798 H 1 UNK 0.0629 26 H11 -4.2858 -6.6380 -2.0842 H 1 UNK 0.0618 27 H12 -4.4075 -7.8449 0.0019 H 1 UNK 0.0618 28 H13 -4.2713 -6.6577 2.0985 H 1 UNK 0.0618 29 H14 -3.9873 -4.2617 2.1147 H 1 UNK 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 FDBD02347 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8412 0.5216 1.8659 C.ar 1 UNK -0.0399 2 C1 2.0212 1.1857 1.5926 C.ar 1 UNK -0.0180 3 C2 2.3822 1.4443 0.2780 C.ar 1 UNK 0.1286 4 C3 1.5567 1.0351 -0.7595 C.ar 1 UNK -0.0180 5 C4 0.3776 0.3712 -0.4818 C.ar 1 UNK -0.0399 6 C5 0.0194 0.1144 0.8298 C.ar 1 UNK 0.0412 7 Cl -1.4630 -0.7201 1.1761 Cl 1 UNK -0.0835 8 O 3.5424 2.0979 0.0070 O.3 1 UNK -0.4546 9 C6 4.7045 1.3968 0.0899 C.ar 1 UNK 0.1468 10 C7 4.6807 0.0535 0.4357 C.ar 1 UNK -0.0161 11 C8 5.8603 -0.6592 0.5202 C.ar 1 UNK -0.0369 12 C9 7.0713 -0.0314 0.2590 C.ar 1 UNK 0.0353 13 C10 7.0955 1.3130 -0.0871 C.ar 1 UNK -0.0185 14 C11 5.9140 2.0241 -0.1770 C.ar 1 UNK 0.0849 15 Cl1 5.9432 3.7050 -0.6096 Cl 1 UNK -0.0797 16 N 8.2676 -0.7540 0.3451 N.am 1 UNK -0.2814 17 C12 9.3982 -0.1403 0.7473 C.2 1 UNK 0.2518 18 O1 9.3630 1.0180 1.1161 O.2 1 UNK -0.2697 19 C13 10.6781 -0.8736 0.7401 C.ar 1 UNK 0.0803 20 C14 10.7239 -2.2028 0.3117 C.ar 1 UNK -0.0329 21 C15 11.9229 -2.8826 0.3073 C.ar 1 UNK 0.0153 22 C16 13.0846 -2.2537 0.7267 C.ar 1 UNK -0.0319 23 C17 13.0532 -0.9404 1.1525 C.ar 1 UNK 0.0565 24 C18 11.8558 -0.2393 1.1574 C.ar 1 UNK 0.1421 25 O2 11.8235 1.0511 1.5751 O.3 1 UNK -0.5050 26 I 14.8171 -0.0029 1.7842 I 1 UNK -0.0400 27 I1 11.9895 -4.8755 -0.3354 I 1 UNK -0.0438 28 H 0.5621 0.3162 2.8888 H 1 UNK 0.0633 29 H1 2.6622 1.5038 2.4015 H 1 UNK 0.0655 30 H2 1.8357 1.2357 -1.7833 H 1 UNK 0.0655 31 H3 -0.2654 0.0528 -1.2890 H 1 UNK 0.0633 32 H4 3.7392 -0.4349 0.6393 H 1 UNK 0.0655 33 H5 5.8412 -1.7048 0.7898 H 1 UNK 0.0637 34 H6 8.0369 1.8018 -0.2900 H 1 UNK 0.0652 35 H7 8.2827 -1.6963 0.1153 H 1 UNK 0.1551 36 H8 9.8209 -2.6969 -0.0153 H 1 UNK 0.0637 37 H9 14.0198 -2.7940 0.7207 H 1 UNK 0.0639 38 H10 11.9696 1.6965 0.8699 H 1 UNK 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 FDBD02243 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6249 2.4569 2.7393 C.3 1 UNK -0.0616 2 C1 -3.2805 1.0551 2.2320 C.3 1 UNK -0.0297 3 C2 -2.0603 0.5248 2.9875 C.3 1 UNK -0.0616 4 C3 -4.4701 0.1217 2.4654 C.3 1 UNK 0.0838 5 C4 -5.6720 0.6440 1.7213 C.ar 1 UNK -0.0332 6 C5 -5.6259 0.7825 0.3464 C.ar 1 UNK -0.0543 7 C6 -6.7262 1.2615 -0.3380 C.ar 1 UNK -0.0195 8 C7 -7.8782 1.6033 0.3553 C.ar 1 UNK 0.1269 9 C8 -7.9220 1.4630 1.7348 C.ar 1 UNK -0.0195 10 C9 -6.8209 0.9786 2.4140 C.ar 1 UNK -0.0543 11 O -8.9617 2.0752 -0.3156 O.3 1 UNK -0.4342 12 C10 -10.1130 2.4070 0.4631 C.3 1 UNK 0.3893 13 F -10.5589 1.2694 1.1444 F 1 UNK -0.1663 14 F1 -9.7798 3.4033 1.3870 F 1 UNK -0.1663 15 C11 -4.1310 -1.2590 1.9657 C.2 1 UNK 0.3164 16 O1 -4.7968 -1.7667 1.0947 O.2 1 UNK -0.2501 17 O2 -3.0891 -1.9247 2.4883 O.3 1 UNK -0.4410 18 C12 -2.8209 -3.2498 1.9587 C.3 1 UNK 0.2129 19 C13 -1.8952 -3.1448 0.8191 C.1 1 UNK 0.1123 20 N -1.1808 -3.0637 -0.0604 N.1 1 UNK -0.1923 21 C14 -2.1995 -4.1040 3.0336 C.ar 1 UNK 0.0103 22 C15 -1.3432 -3.5356 3.9588 C.ar 1 UNK -0.0538 23 C16 -0.7717 -4.3162 4.9464 C.ar 1 UNK -0.0579 24 C17 -1.0547 -5.6670 5.0111 C.ar 1 UNK -0.0193 25 C18 -1.9134 -6.2397 4.0841 C.ar 1 UNK 0.1288 26 C19 -2.4902 -5.4527 3.0972 C.ar 1 UNK -0.0116 27 O3 -2.1933 -7.5680 4.1455 O.3 1 UNK -0.4560 28 C20 -2.9521 -8.1066 3.1550 C.ar 1 UNK 0.1285 29 C21 -2.3484 -8.5968 2.0059 C.ar 1 UNK -0.0183 30 C22 -3.1215 -9.1438 1.0003 C.ar 1 UNK -0.0443 31 C23 -4.4968 -9.2026 1.1381 C.ar 1 UNK 0.0181 32 C24 -5.1009 -8.7145 2.2831 C.ar 1 UNK -0.0443 33 C25 -4.3311 -8.1723 3.2938 C.ar 1 UNK -0.0183 34 Br -5.5527 -9.9509 -0.2407 Br 1 UNK -0.0503 35 H -2.7929 3.1097 2.5761 H 1 UNK 0.0233 36 H1 -3.8444 2.4136 3.7857 H 1 UNK 0.0233 37 H2 -4.4783 2.8277 2.2109 H 1 UNK 0.0233 38 H3 -3.0610 1.0984 1.1856 H 1 UNK 0.0306 39 H4 -2.2798 0.4815 4.0339 H 1 UNK 0.0233 40 H5 -1.2283 1.1776 2.8243 H 1 UNK 0.0233 41 H6 -1.8194 -0.4555 2.6327 H 1 UNK 0.0233 42 H7 -4.6895 0.0784 3.5118 H 1 UNK 0.0465 43 H8 -4.7688 0.5278 -0.1690 H 1 UNK 0.0622 44 H9 -6.6912 1.3650 -1.3642 H 1 UNK 0.0654 45 H10 -8.7765 1.7203 2.2532 H 1 UNK 0.0654 46 H11 -6.8559 0.8664 3.4393 H 1 UNK 0.0622 47 H12 -10.8890 2.7636 -0.1816 H 1 UNK 0.1520 48 H13 -3.7374 -3.6962 1.6336 H 1 UNK 0.0948 49 H14 -1.1304 -2.5269 3.9119 H 1 UNK 0.0622 50 H15 -0.1332 -3.8896 5.6358 H 1 UNK 0.0619 51 H16 -0.6277 -6.2494 5.7483 H 1 UNK 0.0654 52 H17 -3.1357 -5.8748 2.4115 H 1 UNK 0.0658 53 H18 -1.3225 -8.5528 1.9026 H 1 UNK 0.0655 54 H19 -2.6728 -9.5089 0.1456 H 1 UNK 0.0630 55 H20 -6.1273 -8.7555 2.3821 H 1 UNK 0.0630 56 H21 -4.7813 -7.8164 4.1515 H 1 UNK 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 FDBD02229 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7124 1.4024 -1.1205 C.ar 1 UNK -0.0252 2 C1 1.1656 2.0873 -0.0509 C.ar 1 UNK 0.0580 3 C2 0.6427 1.3931 1.0245 C.ar 1 UNK -0.0252 4 C3 0.6649 0.0109 1.0338 C.ar 1 UNK 0.1168 5 C4 1.2131 -0.6806 -0.0393 C.ar 1 UNK 0.2760 6 C5 1.7377 0.0203 -1.1182 C.ar 1 UNK 0.1168 7 Cl 2.4234 -0.8385 -2.4620 Cl 1 UNK -0.0766 8 N 1.2374 -2.0818 -0.0334 N.ar 1 UNK -0.0510 9 C6 0.1538 -2.9004 0.0753 C.ar 1 UNK 0.3173 10 C7 0.5986 -4.1832 0.0403 C.ar 1 UNK 0.1758 11 C8 2.0026 -4.1490 -0.0945 C.ar 1 UNK 0.1969 12 C9 2.8676 -5.2876 -0.1713 C.1 1 UNK 0.1239 13 N1 3.5538 -6.1909 -0.2323 N.1 1 UNK -0.1891 14 N2 2.3792 -2.8853 -0.1442 N.ar 1 UNK -0.1443 15 S -0.3995 -5.6314 0.1450 S.O 1 UNK 0.1680 16 O -1.5635 -5.1696 0.8166 O.2 1 UNK -0.2432 17 C10 -0.7999 -5.9775 -1.5901 C.3 1 UNK 0.4769 18 F 0.3820 -6.1897 -2.3080 F 1 UNK -0.1582 19 F1 -1.6024 -7.1210 -1.6645 F 1 UNK -0.1582 20 F2 -1.4879 -4.8886 -2.1361 F 1 UNK -0.1582 21 N3 -1.1722 -2.4946 0.2003 N.pl3 1 UNK -0.3023 22 Cl1 0.0091 -0.8597 2.3850 Cl 1 UNK -0.0766 23 C11 1.1400 3.5941 -0.0571 C.3 1 UNK 0.4175 24 F3 -0.0480 4.0379 -0.6479 F 1 UNK -0.1659 25 F4 1.2121 4.0671 1.2575 F 1 UNK -0.1659 26 F5 2.2321 4.0761 -0.7867 F 1 UNK -0.1659 27 H 2.1021 1.9237 -1.9214 H 1 UNK 0.0640 28 H1 0.2354 1.9074 1.8211 H 1 UNK 0.0640 29 H2 3.3041 -2.5626 -0.2423 H 1 UNK 0.2380 30 H3 -1.3941 -1.5356 0.2158 H 1 UNK 0.1479 31 H4 -1.8879 -3.1667 0.2732 H 1 UNK 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 ar 12 8 9 ar 13 9 10 ar 14 9 21 1 15 10 11 ar 16 10 15 1 17 11 12 1 18 11 14 ar 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 FDBD01890 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6616 1.6296 0.3277 C.2 1 UNK -0.1012 2 C1 -0.6886 0.3216 0.2602 C.2 1 UNK -0.0740 3 C2 0.5775 -0.4446 -0.0245 C.3 1 UNK 0.0304 4 N 0.7975 -1.4380 1.0351 N.pl3 1 UNK -0.3220 5 C3 -0.2477 -2.4700 1.0143 C.3 1 UNK 0.0304 6 C4 -0.2456 -3.2136 2.3251 C.2 1 UNK -0.0740 7 C5 -1.3453 -3.2982 3.0319 C.2 1 UNK -0.1012 8 C6 2.0695 -2.0104 0.9293 C.ar 1 UNK 0.0363 9 C7 2.4856 -2.5610 -0.2758 C.ar 1 UNK -0.0257 10 C8 1.5671 -2.5416 -1.4704 C.3 1 UNK -0.0378 11 C9 3.7414 -3.1260 -0.3793 C.ar 1 UNK -0.0145 12 C10 4.5871 -3.1436 0.7200 C.ar 1 UNK 0.1338 13 C11 4.1724 -2.5938 1.9241 C.ar 1 UNK -0.0145 14 C12 2.9191 -2.0234 2.0278 C.ar 1 UNK -0.0257 15 C13 2.4687 -1.4262 3.3361 C.3 1 UNK -0.0378 16 O 5.8237 -3.7006 0.6173 O.3 1 UNK -0.4115 17 C14 5.9915 -4.9211 1.1609 C.2 1 UNK 0.4053 18 O1 5.0387 -5.5157 1.6250 O.2 1 UNK -0.2260 19 N1 7.2161 -5.4832 1.1903 N.am 1 UNK -0.2839 20 C15 7.3986 -6.8110 1.7817 C.3 1 UNK 0.0032 21 H 0.2681 2.1588 0.1792 H 1 UNK 0.0532 22 H1 -1.5698 2.1789 0.5273 H 1 UNK 0.0532 23 H2 -1.6182 -0.2077 0.4086 H 1 UNK 0.0582 24 H3 0.4870 -0.9518 -0.9850 H 1 UNK 0.0507 25 H4 1.4205 0.2457 -0.0561 H 1 UNK 0.0507 26 H5 -1.2196 -1.9999 0.8648 H 1 UNK 0.0507 27 H6 -0.0527 -3.1682 0.2002 H 1 UNK 0.0507 28 H7 0.6626 -3.6767 2.6817 H 1 UNK 0.0582 29 H8 -1.3438 -3.8310 3.9713 H 1 UNK 0.0532 30 H9 -2.2534 -2.8351 2.6752 H 1 UNK 0.0532 31 H10 1.7389 -1.6321 -2.0460 H 1 UNK 0.0278 32 H11 1.7670 -3.4111 -2.0966 H 1 UNK 0.0278 33 H12 0.5311 -2.5676 -1.1326 H 1 UNK 0.0278 34 H13 4.0650 -3.5545 -1.3163 H 1 UNK 0.0657 35 H14 4.8315 -2.6080 2.7795 H 1 UNK 0.0657 36 H15 2.7504 -0.3738 3.3712 H 1 UNK 0.0278 37 H16 1.3858 -1.5156 3.4226 H 1 UNK 0.0278 38 H17 2.9441 -1.9573 4.1607 H 1 UNK 0.0278 39 H18 7.9766 -5.0085 0.8198 H 1 UNK 0.1517 40 H19 7.0945 -6.7876 2.8281 H 1 UNK 0.0427 41 H20 6.7890 -7.5359 1.2423 H 1 UNK 0.0427 42 H21 8.4482 -7.0974 1.7147 H 1 UNK 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 FDBD02254 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5839 2.6851 0.4332 C.3 1 UNK -0.0585 2 C1 4.5132 1.1737 0.2061 C.3 1 UNK -0.0143 3 C2 3.6639 0.7243 -0.9846 C.3 1 UNK -0.0585 4 C3 5.7602 0.3508 0.5355 C.3 1 UNK -0.0011 5 C4 6.9643 1.0910 1.0584 C.2 1 UNK -0.0499 6 C5 8.0997 1.0462 0.3998 C.2 1 UNK 0.1029 7 Cl 8.2134 0.1344 -1.0731 Cl 1 UNK -0.0708 8 Cl1 9.4867 1.8989 1.0021 Cl 1 UNK -0.0708 9 C6 4.5302 0.2720 1.4420 C.3 1 UNK 0.0689 10 C7 4.6155 0.9401 2.7902 C.2 1 UNK 0.3129 11 O 4.6678 2.1449 2.8651 O.2 1 UNK -0.2504 12 O1 4.6334 0.1968 3.9077 O.3 1 UNK -0.4412 13 C8 4.7167 0.9076 5.1710 C.3 1 UNK 0.2129 14 C9 6.1303 1.0914 5.5382 C.1 1 UNK 0.1123 15 N 7.2212 1.2333 5.8216 N.1 1 UNK -0.1923 16 C10 4.0188 0.1107 6.2428 C.ar 1 UNK 0.0103 17 C11 4.1575 -1.2647 6.2819 C.ar 1 UNK -0.0538 18 C12 3.5190 -1.9988 7.2641 C.ar 1 UNK -0.0579 19 C13 2.7399 -1.3596 8.2092 C.ar 1 UNK -0.0193 20 C14 2.5991 0.0201 8.1724 C.ar 1 UNK 0.1288 21 C15 3.2458 0.7551 7.1887 C.ar 1 UNK -0.0116 22 O2 1.8334 0.6511 9.1008 O.3 1 UNK -0.4560 23 C16 1.6361 1.9885 8.9627 C.ar 1 UNK 0.1284 24 C17 0.5714 2.4597 8.2079 C.ar 1 UNK -0.0193 25 C18 0.3731 3.8197 8.0691 C.ar 1 UNK -0.0583 26 C19 1.2347 4.7112 8.6813 C.ar 1 UNK -0.0615 27 C20 2.2967 4.2443 9.4337 C.ar 1 UNK -0.0583 28 C21 2.4956 2.8853 9.5811 C.ar 1 UNK -0.0193 29 H 3.6491 3.1304 0.1633 H 1 UNK 0.0235 30 H1 5.3641 3.1003 -0.1700 H 1 UNK 0.0235 31 H2 4.7879 2.8816 1.4650 H 1 UNK 0.0235 32 H3 2.8305 1.3857 -1.0981 H 1 UNK 0.0235 33 H4 3.3090 -0.2707 -0.8143 H 1 UNK 0.0235 34 H5 4.2583 0.7436 -1.8741 H 1 UNK 0.0235 35 H6 6.3583 -0.3621 0.0074 H 1 UNK 0.0357 36 H7 6.8967 1.6331 1.9340 H 1 UNK 0.0598 37 H8 3.9107 -0.5187 1.8108 H 1 UNK 0.0425 38 H9 4.2461 1.8637 5.0740 H 1 UNK 0.0948 39 H10 4.7387 -1.7440 5.5766 H 1 UNK 0.0622 40 H11 3.6244 -3.0250 7.2914 H 1 UNK 0.0619 41 H12 2.2631 -1.9080 8.9419 H 1 UNK 0.0654 42 H13 3.1492 1.7823 7.1640 H 1 UNK 0.0658 43 H14 -0.0718 1.7947 7.7506 H 1 UNK 0.0654 44 H15 -0.4188 4.1706 7.5080 H 1 UNK 0.0619 45 H16 1.0849 5.7269 8.5765 H 1 UNK 0.0618 46 H17 2.9413 4.9117 9.8855 H 1 UNK 0.0619 47 H18 3.2827 2.5373 10.1506 H 1 UNK 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 FDBD02060 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3219 1.0475 0.8725 C.3 1 UNK -0.0410 2 C1 -0.2845 -0.4532 0.5769 C.3 1 UNK 0.0573 3 O 0.4734 -0.6858 -0.6120 O.3 1 UNK -0.2773 4 P 0.7203 -2.1556 -1.2210 P.3 1 UNK 0.5332 5 O1 1.5395 -2.0495 -2.4490 O.2 1 UNK -0.2153 6 O2 1.4922 -3.0627 -0.1377 O.3 1 UNK -0.2773 7 C2 2.8219 -2.7838 0.3050 C.3 1 UNK 0.0573 8 C3 3.2494 -3.8362 1.3301 C.3 1 UNK -0.0410 9 O3 -0.6958 -2.8336 -1.5774 O.2 1 UNK -0.4023 10 C4 -1.3582 -2.2267 -2.5976 C.2 1 UNK 0.1516 11 C5 -0.9764 -1.0209 -3.0158 C.2 1 UNK 0.0474 12 Cl -1.7603 -0.2867 -4.3797 Cl 1 UNK -0.0882 13 C6 -2.5035 -2.9055 -3.2436 C.ar 1 UNK 0.0364 14 C7 -2.4878 -3.1517 -4.6168 C.ar 1 UNK -0.0483 15 C8 -3.5581 -3.7847 -5.2138 C.ar 1 UNK -0.0426 16 C9 -4.6473 -4.1762 -4.4533 C.ar 1 UNK 0.0424 17 C10 -4.6696 -3.9347 -3.0905 C.ar 1 UNK -0.0243 18 C11 -3.6012 -3.3072 -2.4806 C.ar 1 UNK 0.0530 19 Cl1 -3.6300 -3.0048 -0.7714 Cl 1 UNK -0.0828 20 Cl2 -5.9903 -4.9724 -5.2123 Cl 1 UNK -0.0835 21 H -0.8894 1.2216 1.7627 H 1 UNK 0.0252 22 H1 -0.7783 1.5613 0.0524 H 1 UNK 0.0252 23 H2 0.6758 1.4091 1.0091 H 1 UNK 0.0252 24 H3 -1.2822 -0.8148 0.4403 H 1 UNK 0.0563 25 H4 0.1719 -0.9670 1.3970 H 1 UNK 0.0563 26 H5 2.8516 -1.8139 0.7559 H 1 UNK 0.0563 27 H6 3.4889 -2.8089 -0.5313 H 1 UNK 0.0563 28 H7 2.5824 -3.8111 2.1664 H 1 UNK 0.0252 29 H8 4.2451 -3.6274 1.6616 H 1 UNK 0.0252 30 H9 3.2197 -4.8061 0.8792 H 1 UNK 0.0252 31 H10 -0.2146 -0.5232 -2.5290 H 1 UNK 0.0783 32 H11 -1.6768 -2.8607 -5.1849 H 1 UNK 0.0625 33 H12 -3.5472 -3.9670 -6.2295 H 1 UNK 0.0632 34 H13 -5.4859 -4.2240 -2.5293 H 1 UNK 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 FDBD01866 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.7854 -0.8443 0.2814 C.3 1 UNK 0.0032 2 N -1.3594 -1.1448 0.1315 N.am 1 UNK -0.2839 3 C1 -0.6883 -1.7458 1.1340 C.2 1 UNK 0.4054 4 O -1.2661 -2.0384 2.1622 O.2 1 UNK -0.2260 5 O1 0.6226 -2.0220 0.9961 O.3 1 UNK -0.4109 6 C2 1.2607 -2.5405 2.0776 C.ar 1 UNK 0.1409 7 C3 1.9221 -1.7182 2.9458 C.ar 1 UNK -0.0185 8 C4 2.5811 -2.2338 4.0581 C.ar 1 UNK -0.0577 9 C5 2.5860 -3.5712 4.3143 C.ar 1 UNK -0.0538 10 C6 1.9171 -4.4504 3.4458 C.ar 1 UNK -0.0144 11 C7 1.9018 -5.8362 3.6800 C.ar 1 UNK -0.0539 12 C8 1.2436 -6.6576 2.8172 C.ar 1 UNK -0.0612 13 C9 0.5827 -6.1454 1.7023 C.ar 1 UNK -0.0611 14 C10 0.5768 -4.8088 1.4439 C.ar 1 UNK -0.0505 15 C11 1.2403 -3.9297 2.3150 C.ar 1 UNK 0.0246 16 H -2.9287 -0.1771 1.1314 H 1 UNK 0.0427 17 H1 -3.1524 -0.3624 -0.6247 H 1 UNK 0.0427 18 H2 -3.3361 -1.7699 0.4492 H 1 UNK 0.0427 19 H3 -0.8982 -0.9113 -0.6893 H 1 UNK 0.1517 20 H4 1.9339 -0.6533 2.7662 H 1 UNK 0.0654 21 H5 3.0971 -1.5625 4.7286 H 1 UNK 0.0619 22 H6 3.1026 -3.9550 5.1817 H 1 UNK 0.0624 23 H7 2.4100 -6.2471 4.5398 H 1 UNK 0.0624 24 H8 1.2336 -7.7221 2.9990 H 1 UNK 0.0618 25 H9 0.0679 -6.8188 1.0331 H 1 UNK 0.0618 26 H10 0.0607 -4.4260 0.5758 H 1 UNK 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 FDBD01869 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0457 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0489 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0457 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK 0.0601 5 N -2.3955 0.2925 0.0265 N.2 1 UNK -0.0842 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK 0.0033 11 S 0.8511 -0.5891 -1.4904 S.3 1 UNK -0.1522 12 C6 2.5084 0.1298 -1.3253 C.3 1 UNK -0.0172 13 H 1.0039 1.9031 0.0027 H 1 UNK 0.0246 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK 0.0246 15 H2 -0.5289 1.8773 0.9072 H 1 UNK 0.0246 16 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0246 17 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0246 18 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0246 19 H6 -1.5947 -1.5901 0.0087 H 1 UNK 0.0830 20 H7 -6.0279 -0.5610 0.0566 H 1 UNK 0.1517 21 H8 -6.7990 1.9986 0.9677 H 1 UNK 0.0427 22 H9 -6.8160 2.0082 -0.8121 H 1 UNK 0.0427 23 H10 -7.8538 0.8715 0.0817 H 1 UNK 0.0427 24 H11 2.4309 1.2163 -1.2861 H 1 UNK 0.0341 25 H12 2.9729 -0.2347 -0.4091 H 1 UNK 0.0341 26 H13 3.1173 -0.1604 -2.1816 H 1 UNK 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 FDBD02041 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3802 0.0096 C.ar 1 UNK 0.0806 2 C1 1.1718 2.0903 0.0021 C.ar 1 UNK 0.0826 3 C2 2.3806 1.4173 -0.0135 C.ar 1 UNK 0.1035 4 C3 2.4013 0.0298 -0.0212 C.ar 1 UNK 0.1563 5 C4 1.2091 -0.6803 -0.0132 C.ar 1 UNK 0.1035 6 C5 0.0021 -0.0041 0.0020 C.ar 1 UNK 0.0826 7 Cl -1.4897 -0.8919 0.0121 Cl 1 UNK -0.0804 8 Cl1 1.2321 -2.4161 -0.0233 Cl 1 UNK -0.0781 9 O 3.5883 -0.6331 -0.0370 O.3 1 UNK -0.5038 10 Cl2 3.8706 2.3082 -0.0241 Cl 1 UNK -0.0781 11 Cl3 1.1453 3.8261 0.0117 Cl 1 UNK -0.0804 12 Cl4 -1.5322 2.2266 0.0359 Cl 1 UNK -0.0804 13 H 4.3930 -0.1530 -0.0424 H 1 UNK 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 FDBD01964 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 0.0334 -2.3138 -0.0107 Cl 1 UNK 0.0000 2 Hg 0.0021 -0.0041 0.0020 Hg 1 UNK 0.0000 3 Hg1 -0.0337 2.6356 0.0165 Hg 1 UNK 0.0000 4 Cl1 -0.0651 4.9454 0.0292 Cl 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBD01962 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2315 2.8347 -1.8611 C.3 1 UNK -0.0653 2 C1 1.2432 1.3568 -1.4654 C.3 1 UNK -0.0559 3 C2 1.6771 0.5112 -2.6644 C.3 1 UNK -0.0533 4 C3 1.6888 -0.9667 -2.2687 C.3 1 UNK -0.0531 5 C4 2.1227 -1.8123 -3.4677 C.3 1 UNK -0.0530 6 C5 2.1344 -3.2902 -3.0720 C.3 1 UNK -0.0528 7 C6 2.5683 -4.1357 -4.2709 C.3 1 UNK -0.0496 8 C7 2.5799 -5.6136 -3.8752 C.3 1 UNK -0.0348 9 C8 3.0074 -6.4465 -5.0562 C.2 1 UNK -0.0879 10 C9 3.9944 -7.2990 -4.9336 C.2 1 UNK -0.0879 11 C10 4.5919 -7.5699 -3.5768 C.3 1 UNK -0.0348 12 C11 4.6015 -9.0774 -3.3155 C.3 1 UNK -0.0496 13 C12 5.2081 -9.3523 -1.9381 C.3 1 UNK -0.0528 14 C13 5.2177 -10.8598 -1.6767 C.3 1 UNK -0.0530 15 C14 5.8243 -11.1348 -0.2993 C.3 1 UNK -0.0527 16 C15 5.8339 -12.6423 -0.0380 C.3 1 UNK -0.0480 17 C16 6.4405 -12.9172 1.3395 C.3 1 UNK -0.0132 18 C17 6.4499 -14.4021 1.5969 C.2 1 UNK 0.0417 19 O 6.0159 -15.1623 0.7641 O.co2 1 UNK -0.5498 20 O1 6.9404 -14.8800 2.7513 O.co2 1 UNK -0.5498 21 H 0.9281 3.4260 -1.0226 H 1 UNK 0.0230 22 H1 0.5452 2.9823 -2.6687 H 1 UNK 0.0230 23 H2 2.2130 3.1293 -2.1688 H 1 UNK 0.0230 24 H3 0.2617 1.0622 -1.1577 H 1 UNK 0.0263 25 H4 1.9295 1.2092 -0.6578 H 1 UNK 0.0263 26 H5 2.6586 0.8058 -2.9721 H 1 UNK 0.0265 27 H6 0.9908 0.6588 -3.4720 H 1 UNK 0.0265 28 H7 0.7073 -1.2613 -1.9610 H 1 UNK 0.0265 29 H8 2.3751 -1.1143 -1.4611 H 1 UNK 0.0265 30 H9 3.1042 -1.5177 -3.7754 H 1 UNK 0.0265 31 H10 1.4364 -1.6647 -4.2753 H 1 UNK 0.0265 32 H11 1.1529 -3.5848 -2.7643 H 1 UNK 0.0265 33 H12 2.8207 -3.4378 -2.2644 H 1 UNK 0.0265 34 H13 3.5499 -3.8411 -4.5785 H 1 UNK 0.0268 35 H14 1.8821 -3.9881 -5.0785 H 1 UNK 0.0268 36 H15 1.5983 -5.9082 -3.5676 H 1 UNK 0.0307 37 H16 3.2661 -5.7612 -3.0676 H 1 UNK 0.0307 38 H17 2.5225 -6.3452 -5.9616 H 1 UNK 0.0569 39 H18 4.3628 -7.7851 -5.7661 H 1 UNK 0.0569 40 H19 4.0071 -7.0814 -2.8256 H 1 UNK 0.0307 41 H20 5.5942 -7.1964 -3.5475 H 1 UNK 0.0307 42 H21 5.1863 -9.5659 -4.0667 H 1 UNK 0.0268 43 H22 3.5992 -9.4509 -3.3449 H 1 UNK 0.0268 44 H23 4.6233 -8.8638 -1.1869 H 1 UNK 0.0265 45 H24 6.2104 -8.9788 -1.9088 H 1 UNK 0.0265 46 H25 5.8025 -11.3483 -2.4279 H 1 UNK 0.0265 47 H26 4.2154 -11.2332 -1.7060 H 1 UNK 0.0265 48 H27 5.2395 -10.6463 0.4519 H 1 UNK 0.0265 49 H28 6.8266 -10.7613 -0.2700 H 1 UNK 0.0265 50 H29 6.4187 -13.1308 -0.7892 H 1 UNK 0.0269 51 H30 4.8316 -13.0158 -0.0674 H 1 UNK 0.0269 52 H31 5.8557 -12.4287 2.0907 H 1 UNK 0.0325 53 H32 7.4428 -12.5437 1.3689 H 1 UNK 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 FDBD02283 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1973 -3.2465 -0.8443 C.3 1 UNK -0.0585 2 C1 0.7027 -4.5763 -0.2814 C.3 1 UNK -0.0143 3 C2 -0.1656 -5.7971 -0.5921 C.3 1 UNK -0.0585 4 C3 2.2170 -4.7848 -0.2133 C.3 1 UNK -0.0011 5 C4 3.0964 -3.6645 -0.7059 C.2 1 UNK -0.0499 6 C5 3.9286 -3.8718 -1.7004 C.2 1 UNK 0.1029 7 Cl 4.0156 -5.4363 -2.4477 Cl 1 UNK -0.0708 8 Cl1 4.9417 -2.5813 -2.2679 Cl 1 UNK -0.0708 9 C6 1.4193 -4.5447 1.0701 C.3 1 UNK 0.0689 10 C7 1.5733 -3.2060 1.7448 C.2 1 UNK 0.3116 11 O 1.1383 -2.2099 1.2171 O.2 1 UNK -0.2505 12 O1 2.1936 -3.1203 2.9321 O.3 1 UNK -0.4596 13 C8 2.3056 -1.7989 3.5234 C.3 1 UNK 0.1176 14 C9 3.0254 -1.8987 4.8436 C.ar 1 UNK -0.0068 15 C10 2.3085 -2.1114 6.0070 C.ar 1 UNK -0.0551 16 C11 2.9658 -2.2039 7.2197 C.ar 1 UNK -0.0579 17 C12 4.3411 -2.0835 7.2723 C.ar 1 UNK -0.0193 18 C13 5.0627 -1.8701 6.1067 C.ar 1 UNK 0.1288 19 C14 4.4009 -1.7833 4.8900 C.ar 1 UNK -0.0129 20 O2 6.4154 -1.7513 6.1558 O.3 1 UNK -0.4560 21 C15 7.0702 -1.4357 5.0077 C.ar 1 UNK 0.1284 22 C16 7.2702 -0.1061 4.6647 C.ar 1 UNK -0.0193 23 C17 7.9361 0.2120 3.4970 C.ar 1 UNK -0.0583 24 C18 8.4027 -0.7931 2.6699 C.ar 1 UNK -0.0615 25 C19 8.2042 -2.1188 3.0091 C.ar 1 UNK -0.0583 26 C20 7.5448 -2.4424 4.1791 C.ar 1 UNK -0.0193 27 H -0.8726 -3.2380 -0.8329 H 1 UNK 0.0235 28 H1 0.5442 -3.1299 -1.8498 H 1 UNK 0.0235 29 H2 0.5668 -2.4416 -0.2439 H 1 UNK 0.0235 30 H3 -1.1955 -5.5074 -0.6084 H 1 UNK 0.0235 31 H4 -0.0165 -6.5419 0.1615 H 1 UNK 0.0235 32 H5 0.1080 -6.1957 -1.5466 H 1 UNK 0.0235 33 H6 2.8933 -5.5407 -0.5541 H 1 UNK 0.0357 34 H7 3.0446 -2.7344 -0.2617 H 1 UNK 0.0598 35 H8 1.3061 -5.0630 1.9993 H 1 UNK 0.0425 36 H9 1.3276 -1.3942 3.6801 H 1 UNK 0.0749 37 H10 2.8551 -1.1590 2.8650 H 1 UNK 0.0749 38 H11 1.2811 -2.2012 5.9698 H 1 UNK 0.0621 39 H12 2.4287 -2.3630 8.0864 H 1 UNK 0.0619 40 H13 4.8313 -2.1522 8.1779 H 1 UNK 0.0654 41 H14 4.9361 -1.6326 4.0206 H 1 UNK 0.0658 42 H15 6.9218 0.6444 5.2814 H 1 UNK 0.0654 43 H16 8.0855 1.2007 3.2417 H 1 UNK 0.0619 44 H17 8.8999 -0.5534 1.7979 H 1 UNK 0.0618 45 H18 8.5489 -2.8671 2.3877 H 1 UNK 0.0619 46 H19 7.4053 -3.4320 4.4366 H 1 UNK 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 FDBD01936 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0160 1.3263 0.0093 C.2 1 UNK -0.0885 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.0083 3 C2 -1.2282 -0.7369 0.0098 C.1 1 UNK 0.0908 4 N -2.2042 -1.3182 0.0160 N.1 1 UNK -0.1915 5 H 0.8706 1.8544 0.0037 H 1 UNK 0.0542 6 H1 -0.9166 1.8300 0.0206 H 1 UNK 0.0542 7 H2 0.9027 -0.5079 -0.0093 H 1 UNK 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 FDBD02276 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1396 1.4831 0.5019 C.3 1 UNK -0.0585 2 C1 0.0843 -0.0262 0.2575 C.3 1 UNK -0.0144 3 C2 -1.0686 -0.7637 0.9415 C.3 1 UNK -0.0585 4 C3 0.5369 -0.5372 -1.1118 C.3 1 UNK -0.0029 5 C4 1.0025 0.4848 -2.1167 C.2 1 UNK -0.0722 6 C5 0.3745 0.6048 -3.2828 C.2 1 UNK 0.0032 7 C6 -0.7972 -0.2374 -3.6501 C.3 1 UNK -0.0144 8 C7 -1.3380 0.0935 -5.0390 C.3 1 UNK 0.0054 9 S -0.2897 1.4249 -5.6897 S.3 1 UNK -0.0831 10 C8 0.7788 1.5752 -4.2938 C.2 1 UNK 0.2154 11 O 1.7057 2.3569 -4.1933 O.2 1 UNK -0.2801 12 C9 1.4150 -0.7687 0.1196 C.3 1 UNK 0.0688 13 C10 2.6800 0.0422 0.2346 C.2 1 UNK 0.3116 14 O1 2.6330 1.2477 0.1677 O.2 1 UNK -0.2505 15 O2 3.8589 -0.5748 0.4113 O.3 1 UNK -0.4595 16 C11 5.0358 0.2694 0.5138 C.3 1 UNK 0.1204 17 C12 6.2568 -0.5924 0.7081 C.ar 1 UNK 0.0277 18 C13 6.7972 -1.0218 1.9420 C.ar 1 UNK -0.0140 19 C14 7.8794 -1.7674 1.6550 C.ar 1 UNK 0.1095 20 C15 8.7787 -2.4392 2.6606 C.3 1 UNK 0.0307 21 C16 8.2640 -3.8263 2.9470 C.ar 1 UNK -0.0401 22 C17 7.3514 -4.0283 3.9655 C.ar 1 UNK -0.0582 23 C18 6.8794 -5.3007 4.2282 C.ar 1 UNK -0.0615 24 C19 7.3196 -6.3710 3.4722 C.ar 1 UNK -0.0617 25 C20 8.2315 -6.1689 2.4532 C.ar 1 UNK -0.0615 26 C21 8.7003 -4.8959 2.1877 C.ar 1 UNK -0.0582 27 O3 8.0222 -1.8121 0.3204 O.2 1 UNK -0.4671 28 C22 7.0381 -1.1054 -0.2592 C.ar 1 UNK 0.0985 29 H -0.2029 1.6967 1.4928 H 1 UNK 0.0235 30 H1 -0.4868 1.9825 -0.2074 H 1 UNK 0.0235 31 H2 1.1472 1.8257 0.3912 H 1 UNK 0.0235 32 H3 -1.2778 -0.3024 1.8840 H 1 UNK 0.0235 33 H4 -0.7951 -1.7863 1.0978 H 1 UNK 0.0235 34 H5 -1.9392 -0.7182 0.3210 H 1 UNK 0.0235 35 H6 0.1088 -1.1650 -1.8651 H 1 UNK 0.0357 36 H7 1.8087 1.0915 -1.8999 H 1 UNK 0.0579 37 H8 -1.5740 -0.0779 -2.9317 H 1 UNK 0.0322 38 H9 -0.4759 -1.2580 -3.6593 H 1 UNK 0.0322 39 H10 -2.3544 0.4211 -4.9725 H 1 UNK 0.0384 40 H11 -1.3190 -0.7643 -5.6784 H 1 UNK 0.0384 41 H12 1.8556 -1.6254 0.5852 H 1 UNK 0.0425 42 H13 4.9291 0.9302 1.3486 H 1 UNK 0.0750 43 H14 5.1429 0.8426 -0.3834 H 1 UNK 0.0750 44 H15 6.4316 -0.8049 2.8824 H 1 UNK 0.0656 45 H16 8.7900 -1.8690 3.5659 H 1 UNK 0.0392 46 H17 9.7713 -2.5015 2.2659 H 1 UNK 0.0392 47 H18 7.0225 -3.2292 4.5297 H 1 UNK 0.0620 48 H19 6.1984 -5.4516 4.9888 H 1 UNK 0.0618 49 H20 6.9674 -7.3210 3.6686 H 1 UNK 0.0618 50 H21 8.5623 -6.9684 1.8907 H 1 UNK 0.0618 51 H22 9.3760 -4.7440 1.4226 H 1 UNK 0.0620 52 H23 6.9041 -0.9776 -1.2745 H 1 UNK 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 FDBD02344 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0723 1.7012 -0.0188 C.3 1 UNK -0.0560 2 C1 0.1951 0.1779 0.0546 C.3 1 UNK -0.0127 3 C2 1.0137 -0.2090 1.2879 C.3 1 UNK -0.0560 4 C3 -1.2002 -0.4421 0.1535 C.3 1 UNK -0.0560 5 C4 0.8840 -0.3308 -1.1855 C.ar 1 UNK -0.0420 6 C5 0.2334 -1.2171 -2.0233 C.ar 1 UNK -0.0578 7 C6 0.8654 -1.6837 -3.1608 C.ar 1 UNK -0.0575 8 C7 2.1478 -1.2637 -3.4606 C.ar 1 UNK -0.0372 9 C8 2.7981 -0.3767 -2.6232 C.ar 1 UNK -0.0575 10 C9 2.1645 0.0933 -1.4880 C.ar 1 UNK -0.0578 11 C10 2.8371 -1.7731 -4.7001 C.3 1 UNK 0.0235 12 S 2.4761 -0.6691 -6.0882 S.3 1 UNK -0.1171 13 C11 3.4993 -1.3913 -7.3276 C.2 1 UNK 0.0602 14 C12 3.2271 -2.6906 -7.8082 C.2 1 UNK 0.1087 15 N 3.9828 -3.2263 -8.7249 N.2 1 UNK -0.0081 16 N1 5.0761 -2.5330 -9.2542 N.am 1 UNK -0.0151 17 C13 5.3728 -1.2904 -8.8255 C.2 1 UNK 0.4523 18 O 6.3292 -0.6910 -9.2929 O.2 1 UNK -0.2105 19 C14 4.5741 -0.6877 -7.8436 C.2 1 UNK 0.1720 20 Cl 4.9346 0.9123 -7.2747 Cl 1 UNK -0.0717 21 C15 5.9064 -3.1635 -10.2835 C.3 1 UNK 0.1845 22 C16 5.3636 -4.5604 -10.5915 C.3 1 UNK 0.0020 23 C17 5.8762 -2.3128 -11.5548 C.3 1 UNK 0.0020 24 C18 7.3465 -3.2757 -9.7790 C.3 1 UNK 0.0020 25 H -0.4168 2.0624 0.8616 H 1 UNK 0.0238 26 H1 -0.5002 1.9717 -0.8813 H 1 UNK 0.0238 27 H2 1.0481 2.1348 -0.0881 H 1 UNK 0.0238 28 H3 0.5246 0.1522 2.1683 H 1 UNK 0.0238 29 H4 1.9895 0.2245 1.2187 H 1 UNK 0.0238 30 H5 1.0996 -1.2743 1.3392 H 1 UNK 0.0238 31 H6 -1.6894 -0.0810 1.0339 H 1 UNK 0.0238 32 H7 -1.1143 -1.5074 0.2047 H 1 UNK 0.0238 33 H8 -1.7727 -0.1715 -0.7090 H 1 UNK 0.0238 34 H9 -0.7241 -1.5305 -1.7996 H 1 UNK 0.0621 35 H10 0.3798 -2.3456 -3.7862 H 1 UNK 0.0621 36 H11 3.7566 -0.0654 -2.8455 H 1 UNK 0.0621 37 H12 2.6474 0.7607 -0.8664 H 1 UNK 0.0621 38 H13 2.4834 -2.7574 -4.9259 H 1 UNK 0.0428 39 H14 3.8937 -1.8032 -4.5338 H 1 UNK 0.0428 40 H15 2.4249 -3.2193 -7.4313 H 1 UNK 0.0901 41 H16 4.3565 -4.4819 -10.9443 H 1 UNK 0.0297 42 H17 5.3847 -5.1553 -9.7024 H 1 UNK 0.0297 43 H18 5.9700 -5.0209 -11.3432 H 1 UNK 0.0297 44 H19 4.8691 -2.2343 -11.9076 H 1 UNK 0.0297 45 H20 6.4826 -2.7733 -12.3066 H 1 UNK 0.0297 46 H21 6.2558 -1.3359 -11.3393 H 1 UNK 0.0297 47 H22 7.3676 -3.8706 -8.8899 H 1 UNK 0.0297 48 H23 7.7261 -2.2988 -9.5635 H 1 UNK 0.0297 49 H24 7.9529 -3.7362 -10.5308 H 1 UNK 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 FDBD02338 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0280 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0978 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0280 4 O -1.3386 -0.4987 0.0122 O.3 1 UNK -0.4582 5 C3 -1.5587 -1.6843 -0.5933 C.2 1 UNK 0.3480 6 O1 -0.6359 -2.2814 -1.1156 O.2 1 UNK -0.2446 7 C4 -2.8642 -2.2341 -0.6208 C.2 1 UNK 0.1622 8 C5 -3.0930 -3.4666 -1.2502 C.2 1 UNK 0.0619 9 S -1.8607 -4.4321 -2.0314 S.3 1 UNK -0.1166 10 C6 -2.7950 -5.8491 -2.6180 C.3 1 UNK 0.0082 11 C7 -4.2583 -5.7560 -2.2682 C.3 1 UNK 0.0082 12 S1 -4.6495 -4.2583 -1.3580 S.3 1 UNK -0.1166 13 C8 -3.9386 -1.5389 -0.0127 C.2 1 UNK 0.3480 14 O2 -5.0599 -2.0112 -0.0364 O.2 1 UNK -0.2446 15 O3 -3.7184 -0.3533 0.5927 O.3 1 UNK -0.4582 16 C9 -4.8474 0.2921 1.1851 C.3 1 UNK 0.0978 17 C10 -4.9888 -0.1609 2.6396 C.3 1 UNK -0.0280 18 C11 -4.6495 1.8086 1.1401 C.3 1 UNK -0.0280 19 H 0.9851 1.8962 0.0028 H 1 UNK 0.0265 20 H1 -0.5195 1.8709 0.8908 H 1 UNK 0.0265 21 H2 -0.5363 1.8802 -0.8564 H 1 UNK 0.0265 22 H3 0.5029 -0.3492 -0.8783 H 1 UNK 0.0728 23 H4 0.2413 -0.1658 2.1218 H 1 UNK 0.0265 24 H5 1.7459 -0.1405 1.2339 H 1 UNK 0.0265 25 H6 0.7566 -1.5808 1.2356 H 1 UNK 0.0265 26 H7 -2.3911 -6.7349 -2.1741 H 1 UNK 0.0388 27 H8 -2.7151 -5.8742 -3.6847 H 1 UNK 0.0388 28 H9 -4.5229 -6.6017 -1.6685 H 1 UNK 0.0388 29 H10 -4.8123 -5.7361 -3.1834 H 1 UNK 0.0388 30 H11 -5.7323 0.0316 0.6429 H 1 UNK 0.0728 31 H12 -4.1039 0.0996 3.1819 H 1 UNK 0.0265 32 H13 -5.1272 -1.2214 2.6710 H 1 UNK 0.0265 33 H14 -5.8342 0.3224 3.0831 H 1 UNK 0.0265 34 H15 -3.7646 2.0691 1.6823 H 1 UNK 0.0265 35 H16 -5.4948 2.2919 1.5837 H 1 UNK 0.0265 36 H17 -4.5507 2.1254 0.1229 H 1 UNK 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 FDBD01942 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0021 -0.0041 0.0020 C.1 1 UNK 0.1795 2 N 0.0175 -1.1399 -0.0042 N.1 1 UNK -0.1795 3 C1 -0.0166 1.3728 0.0096 C.1 1 UNK 0.1795 4 N1 -0.0320 2.5087 0.0158 N.1 1 UNK -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBD02206 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0558 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.2909 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.4577 5 O1 1.3311 -2.7368 -0.2942 O.2 1 UNK -0.2322 6 N -0.5430 -2.6674 -2.0207 N.2 1 UNK -0.1643 7 C2 -0.7666 -3.9463 -1.8874 C.2 1 UNK 0.1370 8 S 0.3543 -5.0867 -1.1774 S.3 1 UNK -0.0979 9 C3 -0.5446 -6.6367 -1.2970 C.3 1 UNK 0.0122 10 C4 -1.8998 -6.4662 -1.9348 C.3 1 UNK 0.0183 11 C5 -2.9738 -6.9311 -0.9493 C.3 1 UNK -0.0522 12 S1 -2.2326 -4.7604 -2.3867 S.3 1 UNK -0.0950 13 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.2909 14 C6 2.5426 -3.4435 -3.0456 C.3 1 UNK 0.0558 15 C7 3.5586 -3.2353 -4.1704 C.3 1 UNK -0.0410 16 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 17 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 18 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 19 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0563 20 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0563 21 H5 -0.6756 -7.0350 -0.3126 H 1 UNK 0.0391 22 H6 0.0261 -7.2985 -1.9145 H 1 UNK 0.0391 23 H7 -1.9126 -7.0515 -2.8305 H 1 UNK 0.0421 24 H8 -2.9339 -6.3269 -0.0671 H 1 UNK 0.0241 25 H9 -2.8001 -7.9543 -0.6890 H 1 UNK 0.0241 26 H10 -3.9385 -6.8372 -1.4026 H 1 UNK 0.0241 27 H11 1.7622 -4.0919 -3.3854 H 1 UNK 0.0563 28 H12 3.0304 -3.8844 -2.2015 H 1 UNK 0.0563 29 H13 3.0708 -2.7944 -5.0145 H 1 UNK 0.0252 30 H14 3.9765 -4.1790 -4.4527 H 1 UNK 0.0252 31 H15 4.3390 -2.5869 -3.8306 H 1 UNK 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 FDBD01974 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1415 1.7318 -0.1193 C.ar 1 UNK -0.0563 2 C1 1.3106 2.4372 -0.3397 C.ar 1 UNK -0.0255 3 C2 2.5279 1.7829 -0.3389 C.ar 1 UNK 0.1383 4 C3 2.5754 0.4024 -0.1141 C.ar 1 UNK 0.1073 5 C4 1.3875 -0.3033 0.1080 C.ar 1 UNK 0.1383 6 C5 0.1790 0.3673 0.1036 C.ar 1 UNK -0.0255 7 F 1.4219 -1.6363 0.3255 F 1 UNK -0.2046 8 C6 3.8695 -0.3045 -0.1119 C.2 1 UNK 0.2570 9 O 4.4947 -0.4243 0.9236 O.2 1 UNK -0.2695 10 N 4.3589 -0.8179 -1.2579 N.am 1 UNK -0.2357 11 C7 5.5417 -1.4640 -1.2558 C.2 1 UNK 0.3104 12 O1 6.1670 -1.5838 -0.2204 O.2 1 UNK -0.2521 13 N1 6.0312 -1.9773 -2.4018 N.am 1 UNK -0.2691 14 C8 7.3029 -2.5621 -2.4199 C.ar 1 UNK 0.0349 15 C9 8.1165 -2.4233 -3.5365 C.ar 1 UNK -0.0391 16 C10 9.3708 -3.0013 -3.5518 C.ar 1 UNK -0.0416 17 C11 9.8169 -3.7183 -2.4555 C.ar 1 UNK 0.0411 18 C12 9.0081 -3.8581 -1.3414 C.ar 1 UNK -0.0416 19 C13 7.7552 -3.2773 -1.3189 C.ar 1 UNK -0.0391 20 Cl 11.3938 -4.4441 -2.4781 Cl 1 UNK -0.0835 21 F1 3.6687 2.4737 -0.5548 F 1 UNK -0.2046 22 H -0.8059 2.2502 -0.1169 H 1 UNK 0.0619 23 H1 1.2720 3.5025 -0.5134 H 1 UNK 0.0646 24 H2 -0.7387 -0.1757 0.2748 H 1 UNK 0.0646 25 H3 3.8600 -0.7223 -2.0842 H 1 UNK 0.1594 26 H4 5.5023 -1.9415 -3.2141 H 1 UNK 0.1564 27 H5 7.7686 -1.8641 -4.3925 H 1 UNK 0.0636 28 H6 10.0038 -2.8939 -4.4202 H 1 UNK 0.0633 29 H7 9.3585 -4.4185 -0.4873 H 1 UNK 0.0633 30 H8 7.1244 -3.3867 -0.4491 H 1 UNK 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 FDBD01861 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7844 0.9144 -0.0303 C.3 1 UNK -0.0546 2 C1 -0.5617 -0.5972 0.0948 C.3 1 UNK 0.0254 3 C2 -1.8709 -1.3090 0.4406 C.3 1 UNK -0.0546 4 C3 0.0273 -1.1558 -1.2309 C.3 1 UNK 0.0935 5 C4 1.1525 -2.1478 -0.8415 C.3 1 UNK 0.0940 6 C5 1.1448 -2.2045 0.6887 C.3 1 UNK 0.0483 7 C6 2.4525 -2.5657 1.3426 C.3 1 UNK 0.0747 8 C7 3.2532 -3.2831 0.2134 C.3 1 UNK -0.0354 9 C8 3.3160 -1.4549 1.9033 C.3 1 UNK -0.0038 10 C9 4.7204 -2.0206 2.2243 C.3 1 UNK -0.0466 11 C10 4.7021 -2.8923 3.4692 C.3 1 UNK -0.0449 12 C11 4.0768 -2.2041 4.6839 C.3 1 UNK 0.0142 13 C12 2.6035 -1.8433 4.3127 C.3 1 UNK 0.0668 14 C13 2.8350 -0.8108 3.2055 C.3 1 UNK 0.0075 15 C14 1.6690 0.1489 3.0377 C.3 1 UNK -0.0157 16 C15 0.4132 -0.5753 2.5408 C.3 1 UNK 0.0855 17 C16 0.5075 -0.9039 1.1236 C.3 1 UNK 0.1071 18 O 1.4831 0.0213 0.6660 O.3 1 UNK -0.3849 19 O1 -0.7353 0.2286 2.8103 O.3 1 UNK -0.3889 20 C17 4.0233 0.0474 3.7488 C.3 1 UNK -0.0155 21 C18 4.6920 -0.7947 4.8493 C.3 1 UNK 0.0691 22 C19 6.2098 -0.8008 4.7333 C.3 1 UNK -0.0357 23 O2 4.3291 -0.2647 6.1356 O.3 1 UNK -0.3885 24 O3 1.9606 -1.2236 5.4436 O.3 1 UNK -0.3909 25 O4 2.1870 -3.5987 2.3006 O.3 1 UNK -0.3881 26 O5 1.4062 -0.9157 -1.5108 O.3 1 UNK -0.3671 27 H -1.1897 1.2922 0.8851 H 1 UNK 0.0237 28 H1 -1.4678 1.1092 -0.8302 H 1 UNK 0.0237 29 H2 0.1489 1.3968 -0.2331 H 1 UNK 0.0237 30 H3 -2.2618 -0.9127 1.3544 H 1 UNK 0.0237 31 H4 -1.6875 -2.3569 0.5558 H 1 UNK 0.0237 32 H5 -2.5791 -1.1553 -0.3466 H 1 UNK 0.0237 33 H6 -0.8506 -1.0806 -1.8379 H 1 UNK 0.0628 34 H7 1.5240 -3.1337 -1.0285 H 1 UNK 0.0627 35 H8 0.5722 -3.0372 1.0403 H 1 UNK 0.0384 36 H9 3.4968 -2.5784 -0.5540 H 1 UNK 0.0257 37 H10 2.6583 -4.0701 -0.2009 H 1 UNK 0.0257 38 H11 4.1539 -3.6931 0.6201 H 1 UNK 0.0257 39 H12 3.2906 -0.7041 1.1413 H 1 UNK 0.0335 40 H13 5.3954 -1.2054 2.3813 H 1 UNK 0.0269 41 H14 5.0347 -2.6238 1.3983 H 1 UNK 0.0269 42 H15 5.7097 -3.1585 3.7116 H 1 UNK 0.0270 43 H16 4.0999 -3.7483 3.2465 H 1 UNK 0.0270 44 H17 4.2028 -2.8409 5.5345 H 1 UNK 0.0354 45 H18 1.9885 -2.6715 4.0285 H 1 UNK 0.0602 46 H19 1.9389 0.9034 2.3286 H 1 UNK 0.0297 47 H20 1.4513 0.5830 3.9912 H 1 UNK 0.0297 48 H21 0.3220 -1.5029 3.0663 H 1 UNK 0.0622 49 H22 1.6302 -0.1074 -0.2841 H 1 UNK 0.2103 50 H23 -0.6585 1.0714 2.3363 H 1 UNK 0.2099 51 H24 3.6605 0.9683 4.1552 H 1 UNK 0.0299 52 H25 4.7153 0.2927 2.9705 H 1 UNK 0.0299 53 H26 6.4930 -1.1936 3.7791 H 1 UNK 0.0257 54 H27 6.6242 -1.4118 5.5078 H 1 UNK 0.0257 55 H28 6.5790 0.1987 4.8315 H 1 UNK 0.0257 56 H29 3.3629 -0.2560 6.2208 H 1 UNK 0.2102 57 H30 2.4860 -0.4630 5.7374 H 1 UNK 0.2098 58 H31 1.6328 -4.2827 1.8933 H 1 UNK 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 FDBD02016 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2401 1.6422 0.1582 C.3 1 UNK -0.0629 2 C1 -0.2277 0.1127 0.1952 C.3 1 UNK -0.0291 3 C2 -1.6660 -0.4089 0.2071 C.3 1 UNK 0.0643 4 C3 -1.6542 -1.9296 0.3728 C.3 1 UNK -0.0173 5 C4 -1.0404 -2.2908 1.7270 C.3 1 UNK -0.0601 6 C5 -3.0884 -2.4581 0.3045 C.3 1 UNK -0.0432 7 C6 -3.7319 -2.0118 -1.0088 C.3 1 UNK 0.0019 8 C7 -3.6674 -0.4841 -1.1147 C.3 1 UNK 0.1740 9 C8 -4.2464 -0.0585 -2.4638 C.3 1 UNK 0.0387 10 C9 -4.3253 1.4656 -2.5487 C.3 1 UNK 0.1103 11 C10 -5.1158 2.0090 -1.3610 C.3 1 UNK 0.0113 12 C11 -4.4935 1.5192 -0.0560 C.3 1 UNK 0.0687 13 C12 -5.3667 1.9708 1.1183 C.3 1 UNK -0.0079 14 C13 -5.0798 3.4045 1.4752 C.2 1 UNK -0.0826 15 C14 -6.0514 4.2848 1.4691 C.2 1 UNK -0.0759 16 C15 -7.4431 3.8567 1.0767 C.3 1 UNK -0.0438 17 C16 -5.7909 5.7144 1.8693 C.3 1 UNK -0.0260 18 C17 -6.2430 6.6487 0.7407 C.3 1 UNK -0.0218 19 C18 -5.7616 8.0721 1.0289 C.3 1 UNK -0.0587 20 C19 -5.6495 6.1644 -0.5527 C.2 1 UNK -0.0809 21 C20 -6.2849 6.3186 -1.7098 C.2 1 UNK -0.0653 22 C21 -5.6441 5.7787 -2.9177 C.2 1 UNK -0.0578 23 C22 -6.2633 5.7313 -4.0854 C.2 1 UNK -0.0091 24 C23 -7.6484 6.1985 -4.4634 C.3 1 UNK 0.0728 25 O -7.8779 5.8386 -5.8365 O.3 1 UNK -0.3627 26 C24 -6.5972 5.7035 -6.4570 C.3 1 UNK 0.1376 27 C25 -6.6173 4.8433 -7.6731 C.2 1 UNK 0.1143 28 N -7.2240 5.2671 -8.7363 N.2 1 UNK -0.0891 29 O1 -7.1630 4.5141 -9.9339 O.2 1 UNK -0.4089 30 C26 -5.9682 3.5291 -7.6968 C.2 1 UNK -0.0264 31 C27 -5.5749 2.9571 -6.5639 C.2 1 UNK -0.0625 32 C28 -5.8316 3.6276 -5.2521 C.3 1 UNK 0.1105 33 C29 -4.9088 3.1004 -4.1909 C.2 1 UNK 0.3175 34 O2 -4.0643 3.8205 -3.7133 O.2 1 UNK -0.2501 35 O3 -5.0186 1.8324 -3.7735 O.3 1 UNK -0.4606 36 C30 -5.6751 5.1403 -5.3689 C.3 1 UNK 0.1373 37 O4 -4.3185 5.5302 -5.5548 O.3 1 UNK -0.3801 38 C31 -5.7468 2.8243 -9.0104 C.3 1 UNK -0.0381 39 O5 -4.4282 0.0936 -0.0568 O.3 1 UNK -0.3448 40 O6 -2.3069 -0.0627 -1.0217 O.3 1 UNK -0.3450 41 H 0.7658 2.0069 0.1499 H 1 UNK 0.0231 42 H1 -0.7478 2.0158 1.0228 H 1 UNK 0.0231 43 H2 -0.7469 1.9735 -0.7240 H 1 UNK 0.0231 44 H3 0.2791 -0.2186 1.0774 H 1 UNK 0.0288 45 H4 0.2800 -0.2609 -0.6694 H 1 UNK 0.0288 46 H5 -2.2014 0.0318 1.0220 H 1 UNK 0.0599 47 H6 -1.0728 -2.3706 -0.4097 H 1 UNK 0.0323 48 H7 -1.6209 -1.8504 2.5106 H 1 UNK 0.0233 49 H8 -0.0378 -1.9202 1.7744 H 1 UNK 0.0233 50 H9 -1.0333 -3.3545 1.8431 H 1 UNK 0.0233 51 H10 -3.6513 -2.0704 1.1277 H 1 UNK 0.0270 52 H11 -3.0782 -3.5270 0.3525 H 1 UNK 0.0270 53 H12 -4.7538 -2.3283 -1.0311 H 1 UNK 0.0317 54 H13 -3.2055 -2.4494 -1.8312 H 1 UNK 0.0317 55 H14 -5.2283 -0.4696 -2.5723 H 1 UNK 0.0353 56 H15 -3.6105 -0.4187 -3.2453 H 1 UNK 0.0353 57 H16 -3.3362 1.8737 -2.5397 H 1 UNK 0.0736 58 H17 -6.1279 1.6671 -1.4219 H 1 UNK 0.0326 59 H18 -5.0939 3.0786 -1.3825 H 1 UNK 0.0326 60 H19 -3.5077 1.9245 0.0378 H 1 UNK 0.0601 61 H20 -5.1632 1.3505 1.9661 H 1 UNK 0.0332 62 H21 -6.3949 1.8865 0.8343 H 1 UNK 0.0332 63 H22 -4.1210 3.6939 1.7240 H 1 UNK 0.0572 64 H23 -7.4388 2.8166 0.8257 H 1 UNK 0.0274 65 H24 -7.7663 4.4264 0.2306 H 1 UNK 0.0274 66 H25 -8.1117 4.0234 1.8953 H 1 UNK 0.0274 67 H26 -4.7447 5.8503 2.0479 H 1 UNK 0.0315 68 H27 -6.3362 5.9412 2.7616 H 1 UNK 0.0315 69 H28 -7.3108 6.6500 0.6727 H 1 UNK 0.0343 70 H29 -4.6939 8.0803 1.0986 H 1 UNK 0.0235 71 H30 -6.1820 8.4106 1.9528 H 1 UNK 0.0235 72 H31 -6.0723 8.7209 0.2368 H 1 UNK 0.0235 73 H32 -4.7272 5.7014 -0.5419 H 1 UNK 0.0575 74 H33 -7.1962 6.8005 -1.7586 H 1 UNK 0.0615 75 H34 -4.6771 5.4242 -2.8522 H 1 UNK 0.0619 76 H35 -7.7174 7.2602 -4.3496 H 1 UNK 0.0608 77 H36 -8.3809 5.7415 -3.8313 H 1 UNK 0.0608 78 H37 -6.2544 6.6494 -6.8212 H 1 UNK 0.0696 79 H38 -7.6018 4.8207 -10.7029 H 1 UNK 0.3278 80 H39 -5.0903 2.0463 -6.5893 H 1 UNK 0.0584 81 H40 -6.8407 3.4092 -4.9714 H 1 UNK 0.0490 82 H41 -4.2663 6.4963 -5.6237 H 1 UNK 0.2108 83 H42 -6.1240 3.4297 -9.8080 H 1 UNK 0.0278 84 H43 -6.2596 1.8852 -9.0022 H 1 UNK 0.0278 85 H44 -4.6996 2.6577 -9.1537 H 1 UNK 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 FDBD01998 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8645 1.2259 -0.4052 C.3 1 UNK -0.0397 2 C1 -0.1963 -0.1165 -0.2550 C.ar 1 UNK -0.0495 3 C2 0.5492 -0.6370 -1.2979 C.ar 1 UNK -0.0559 4 C3 1.1663 -1.8685 -1.1680 C.ar 1 UNK -0.0495 5 C4 1.9763 -2.4277 -2.3092 C.3 1 UNK -0.0397 6 C5 1.0421 -2.5855 0.0040 C.ar 1 UNK -0.0466 7 C6 0.2915 -2.0662 1.0600 C.ar 1 UNK 0.0389 8 C7 -0.3245 -0.8210 0.9241 C.ar 1 UNK -0.0466 9 C8 0.1537 -2.8293 2.3187 C.2 1 UNK 0.2632 10 O 0.0746 -4.0419 2.2887 O.2 1 UNK -0.2684 11 N 0.1157 -2.1805 3.4994 N.am 1 UNK -0.2108 12 C9 -0.1369 -2.9242 4.7361 C.3 1 UNK 0.0482 13 C10 0.9545 -3.9789 4.9289 C.3 1 UNK -0.0423 14 C11 -0.1282 -1.9585 5.9228 C.3 1 UNK -0.0423 15 C12 -1.5009 -3.6118 4.6481 C.3 1 UNK -0.0423 16 N1 0.3177 -0.7949 3.5441 N.am 1 UNK -0.2270 17 C13 -0.7228 0.0309 3.7721 C.2 1 UNK 0.2607 18 O1 -1.8365 -0.4266 3.9389 O.2 1 UNK -0.2686 19 C14 -0.5095 1.4932 3.8192 C.ar 1 UNK 0.0445 20 C15 0.7402 2.0294 3.5037 C.ar 1 UNK -0.0491 21 C16 0.9357 3.3944 3.5488 C.ar 1 UNK -0.0576 22 C17 -0.1030 4.2346 3.9058 C.ar 1 UNK -0.0197 23 C18 -1.3490 3.7106 4.2217 C.ar 1 UNK 0.1237 24 C19 -1.5579 2.3424 4.1736 C.ar 1 UNK 0.0033 25 C20 -2.9099 1.7717 4.5162 C.3 1 UNK -0.0355 26 O2 -2.3659 4.5411 4.5728 O.3 1 UNK -0.4948 27 C21 -2.0816 5.9413 4.5957 C.3 1 UNK 0.0788 28 H -0.1832 2.0099 -0.0747 H 1 UNK 0.0278 29 H1 -1.1242 1.3875 -1.4514 H 1 UNK 0.0278 30 H2 -1.7694 1.2513 0.2019 H 1 UNK 0.0278 31 H3 0.6496 -0.0797 -2.2176 H 1 UNK 0.0623 32 H4 3.0122 -2.1022 -2.2133 H 1 UNK 0.0278 33 H5 1.9340 -3.5166 -2.2855 H 1 UNK 0.0278 34 H6 1.5687 -2.0687 -3.2542 H 1 UNK 0.0278 35 H7 1.5243 -3.5467 0.1041 H 1 UNK 0.0628 36 H8 -0.9066 -0.4136 1.7375 H 1 UNK 0.0628 37 H9 1.9262 -3.4891 4.9915 H 1 UNK 0.0251 38 H10 0.7666 -4.5323 5.8490 H 1 UNK 0.0251 39 H11 0.9483 -4.6669 4.0835 H 1 UNK 0.0251 40 H12 -0.9058 -1.2070 5.7854 H 1 UNK 0.0251 41 H13 -0.3162 -2.5118 6.8429 H 1 UNK 0.0251 42 H14 0.8435 -1.4686 5.9854 H 1 UNK 0.0251 43 H15 -1.5071 -4.2998 3.8027 H 1 UNK 0.0251 44 H16 -1.6888 -4.1651 5.5683 H 1 UNK 0.0251 45 H17 -2.2784 -2.8604 4.5108 H 1 UNK 0.0251 46 H18 1.2065 -0.4298 3.4110 H 1 UNK 0.1734 47 H19 1.5536 1.3760 3.2248 H 1 UNK 0.0625 48 H20 1.9031 3.8080 3.3048 H 1 UNK 0.0619 49 H21 0.0559 5.3023 3.9394 H 1 UNK 0.0654 50 H22 -3.4740 1.5985 3.5997 H 1 UNK 0.0279 51 H23 -2.7822 0.8288 5.0479 H 1 UNK 0.0279 52 H24 -3.4515 2.4750 5.1487 H 1 UNK 0.0279 53 H25 -1.7687 6.2648 3.6029 H 1 UNK 0.0660 54 H26 -2.9765 6.4890 4.8911 H 1 UNK 0.0660 55 H27 -1.2826 6.1382 5.3105 H 1 UNK 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 FDBD01973 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1417 1.7322 -0.1194 C.ar 1 UNK -0.0590 2 C1 1.3116 2.4368 -0.3399 C.ar 1 UNK -0.0426 3 C2 2.5271 1.7816 -0.3389 C.ar 1 UNK 0.0545 4 C3 2.5734 0.4027 -0.1142 C.ar 1 UNK 0.0737 5 C4 1.3869 -0.3022 0.1078 C.ar 1 UNK 0.0545 6 C5 0.1792 0.3674 0.1036 C.ar 1 UNK -0.0426 7 Cl 1.4314 -2.0148 0.3880 Cl 1 UNK -0.0827 8 C6 3.8685 -0.3055 -0.1119 C.2 1 UNK 0.2543 9 O 4.4937 -0.4254 0.9234 O.2 1 UNK -0.2696 10 N 4.3578 -0.8191 -1.2579 N.am 1 UNK -0.2358 11 C7 5.5403 -1.4657 -1.2558 C.2 1 UNK 0.3104 12 O1 6.1655 -1.5856 -0.2204 O.2 1 UNK -0.2521 13 N1 6.0295 -1.9793 -2.4018 N.am 1 UNK -0.2691 14 C8 7.3010 -2.5646 -2.4198 C.ar 1 UNK 0.0349 15 C9 8.1147 -2.4261 -3.5365 C.ar 1 UNK -0.0391 16 C10 9.3687 -3.0046 -3.5518 C.ar 1 UNK -0.0416 17 C11 9.8144 -3.7221 -2.4557 C.ar 1 UNK 0.0411 18 C12 9.0055 -3.8616 -1.3416 C.ar 1 UNK -0.0416 19 C13 7.7531 -3.2799 -1.3189 C.ar 1 UNK -0.0391 20 Cl1 11.3907 -4.4490 -2.4786 Cl 1 UNK -0.0835 21 Cl2 3.9937 2.6679 -0.6164 Cl 1 UNK -0.0827 22 H -0.8055 2.2510 -0.1170 H 1 UNK 0.0618 23 H1 1.2741 3.5021 -0.5137 H 1 UNK 0.0632 24 H2 -0.7383 -0.1757 0.2754 H 1 UNK 0.0632 25 H3 3.8588 -0.7233 -2.0842 H 1 UNK 0.1594 26 H4 5.5006 -1.9433 -3.2141 H 1 UNK 0.1564 27 H5 7.7670 -1.8667 -4.3925 H 1 UNK 0.0636 28 H6 10.0019 -2.8971 -4.4201 H 1 UNK 0.0633 29 H7 9.3556 -4.4221 -0.4874 H 1 UNK 0.0633 30 H8 7.1223 -3.3888 -0.4490 H 1 UNK 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 FDBD02056 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0896 3 O -1.3601 -0.5067 0.0123 O.3 1 UNK -0.4649 4 C2 -1.5179 -1.8396 0.0067 C.2 1 UNK 0.3075 5 O1 -0.5499 -2.5625 -0.0065 O.2 1 UNK -0.2508 6 C3 -2.9025 -2.4345 0.0167 C.3 1 UNK 0.0516 7 C4 -2.8017 -3.9612 0.0075 C.3 1 UNK 0.0160 8 C5 -4.1863 -4.5561 0.0176 C.2 1 UNK 0.1367 9 O2 -5.1538 -3.8336 0.0307 O.2 1 UNK -0.2973 10 C6 -4.3635 -6.0526 0.0112 C.3 1 UNK 0.0383 11 C7 -5.8559 -6.3896 0.0237 C.3 1 UNK 0.1175 12 C8 -6.5320 -6.0131 -1.3251 C.3 1 UNK 0.1206 13 C9 -6.0199 -7.0884 -2.3098 C.3 1 UNK 0.1145 14 C10 -5.7274 -8.3515 -1.4237 C.3 1 UNK 0.1145 15 C11 -6.0887 -7.9270 0.0176 C.3 1 UNK 0.1206 16 C12 -7.5578 -8.0759 -0.4438 C.3 1 UNK 0.1145 17 C13 -7.8467 -6.8284 -1.3190 C.3 1 UNK 0.1145 18 C14 -7.5082 -7.2529 -2.7723 C.3 1 UNK 0.1242 19 C15 -7.8235 -8.7892 -2.7472 C.3 1 UNK 0.1630 20 C16 -7.0644 -9.1689 -1.4281 C.3 1 UNK 0.1242 21 Cl -7.0409 -10.9045 -0.9401 Cl 1 UNK -0.1111 22 Cl1 -9.5940 -9.0988 -2.6041 Cl 1 UNK -0.0970 23 Cl2 -7.1233 -9.6317 -4.1792 Cl 1 UNK -0.0970 24 Cl3 -8.1144 -6.2786 -4.1630 Cl 1 UNK -0.1111 25 Cl4 -9.3903 -5.9534 -0.9987 Cl 1 UNK -0.1122 26 Cl5 -8.7948 -8.5324 0.7858 Cl 1 UNK -0.1122 27 Cl6 -5.4664 -8.8825 1.4143 Cl 1 UNK -0.1112 28 Cl7 -4.1827 -9.2282 -1.7336 Cl 1 UNK -0.1122 29 Cl8 -4.7850 -6.6203 -3.5373 Cl 1 UNK -0.1122 30 Cl9 -6.5595 -4.2744 -1.8015 Cl 1 UNK -0.1112 31 O3 -6.5158 -5.7682 1.1284 O.3 1 UNK -0.3844 32 H 0.9851 1.8962 0.0028 H 1 UNK 0.0262 33 H1 -0.5195 1.8709 0.8907 H 1 UNK 0.0262 34 H2 -0.5362 1.8802 -0.8565 H 1 UNK 0.0262 35 H3 0.5196 -0.3585 0.8689 H 1 UNK 0.0694 36 H4 0.5030 -0.3492 -0.8783 H 1 UNK 0.0694 37 H5 -3.4376 -2.1072 -0.8501 H 1 UNK 0.0382 38 H6 -3.4210 -2.1166 0.8971 H 1 UNK 0.0382 39 H7 -2.2665 -4.2885 0.8743 H 1 UNK 0.0347 40 H8 -2.2833 -4.2791 -0.8729 H 1 UNK 0.0347 41 H9 -3.8962 -6.4708 0.8782 H 1 UNK 0.0371 42 H10 -3.9130 -6.4613 -0.8691 H 1 UNK 0.0371 43 H11 -6.0728 -6.0210 1.9535 H 1 UNK 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 FDBD02132 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3626 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4049 10 C4 2.4671 -3.4473 -2.8042 C.ar 1 UNK 0.2569 11 C5 3.5753 -3.9826 -2.1308 C.ar 1 UNK 0.0717 12 C6 3.7298 -5.2633 -2.5381 C.ar 1 UNK 0.2081 13 C7 4.7969 -6.2202 -2.0726 C.3 1 UNK 0.0231 14 N 2.7580 -5.5316 -3.4352 N.ar 1 UNK -0.1256 15 N1 1.9745 -4.3800 -3.5829 N.ar 1 UNK -0.1295 16 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 17 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 18 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 19 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 20 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 21 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 22 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 23 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 24 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 25 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 26 H10 4.1676 -3.4872 -1.4461 H 1 UNK 0.0735 27 H11 5.4277 -5.7316 -1.3597 H 1 UNK 0.0337 28 H12 5.3830 -6.5358 -2.9103 H 1 UNK 0.0337 29 H13 4.3376 -7.0726 -1.6173 H 1 UNK 0.0337 30 H14 2.6233 -6.3869 -3.9038 H 1 UNK 0.4869 31 H15 1.1896 -4.2870 -4.1699 H 1 UNK 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 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 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 FDBD02294 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2244 1.4325 2.3054 C.3 1 UNK -0.0440 2 C1 -2.4182 0.5719 1.3671 C.2 1 UNK -0.0793 3 C2 -1.4082 -0.1264 1.8234 C.2 1 UNK -0.0809 4 C3 -1.0524 -0.0691 3.2867 C.3 1 UNK -0.0033 5 C4 0.2523 -0.7386 3.7233 C.3 1 UNK 0.0688 6 C5 1.0277 -0.0892 4.8405 C.2 1 UNK 0.3116 7 O 0.5895 0.8951 5.3874 O.2 1 UNK -0.2505 8 O1 2.2050 -0.6043 5.2281 O.3 1 UNK -0.4595 9 C6 2.8967 0.0731 6.3102 C.3 1 UNK 0.1204 10 C7 4.1898 -0.6421 6.6055 C.ar 1 UNK 0.0277 11 C8 4.3756 -1.7036 7.5208 C.ar 1 UNK -0.0140 12 C9 5.6768 -2.0404 7.4681 C.ar 1 UNK 0.1095 13 C10 6.3392 -3.1275 8.2746 C.3 1 UNK 0.0307 14 C11 6.2757 -4.4269 7.5138 C.ar 1 UNK -0.0401 15 C12 5.1956 -5.2733 7.6803 C.ar 1 UNK -0.0582 16 C13 5.1374 -6.4651 6.9825 C.ar 1 UNK -0.0615 17 C14 6.1591 -6.8103 6.1177 C.ar 1 UNK -0.0617 18 C15 7.2389 -5.9635 5.9505 C.ar 1 UNK -0.0615 19 C16 7.2950 -4.7696 6.6451 C.ar 1 UNK -0.0582 20 O2 6.2855 -1.2437 6.5745 O.2 1 UNK -0.4671 21 C17 5.3876 -0.3971 6.0445 C.ar 1 UNK 0.0985 22 C18 -1.0924 -1.3796 4.0753 C.3 1 UNK -0.0144 23 C19 -1.5466 -1.3124 5.5348 C.3 1 UNK -0.0585 24 C20 -1.4901 -2.6482 3.3179 C.3 1 UNK -0.0585 25 C21 -2.7740 0.5146 -0.0962 C.3 1 UNK -0.0440 26 H -2.8286 1.3479 3.2959 H 1 UNK 0.0274 27 H1 -4.2440 1.1080 2.2998 H 1 UNK 0.0274 28 H2 -3.1730 2.4526 1.9867 H 1 UNK 0.0274 29 H3 -0.8561 -0.7158 1.1808 H 1 UNK 0.0575 30 H4 -1.4831 0.9025 3.4108 H 1 UNK 0.0356 31 H5 1.1395 -1.0665 3.2231 H 1 UNK 0.0425 32 H6 2.2800 0.0705 7.1846 H 1 UNK 0.0750 33 H7 3.1050 1.0827 6.0235 H 1 UNK 0.0750 34 H8 3.6518 -2.1369 8.1153 H 1 UNK 0.0656 35 H9 5.8319 -3.2369 9.2103 H 1 UNK 0.0392 36 H10 7.3619 -2.8674 8.4517 H 1 UNK 0.0392 37 H11 4.4326 -5.0154 8.3256 H 1 UNK 0.0620 38 H12 4.3312 -7.0972 7.1071 H 1 UNK 0.0618 39 H13 6.1157 -7.7002 5.5969 H 1 UNK 0.0618 40 H14 8.0031 -6.2226 5.3072 H 1 UNK 0.0618 41 H15 8.0977 -4.1342 6.5151 H 1 UNK 0.0620 42 H16 5.5834 0.3197 5.3284 H 1 UNK 0.1033 43 H17 -1.2186 -0.3908 5.9683 H 1 UNK 0.0235 44 H18 -1.1246 -2.1321 6.0778 H 1 UNK 0.0235 45 H19 -2.6143 -1.3673 5.5790 H 1 UNK 0.0235 46 H20 -1.1254 -2.5930 2.3135 H 1 UNK 0.0235 47 H21 -2.5563 -2.7369 3.3059 H 1 UNK 0.0235 48 H22 -1.0666 -3.5018 3.8047 H 1 UNK 0.0235 49 H23 -3.6188 1.1442 -0.2827 H 1 UNK 0.0274 50 H24 -3.0134 -0.4928 -0.3659 H 1 UNK 0.0274 51 H25 -1.9424 0.8518 -0.6789 H 1 UNK 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 FDBD01969 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0125 2 C1 1.3165 0.7789 -0.0063 C.3 1 UNK -0.0125 3 C2 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1151 4 N -0.3674 -0.6924 1.2413 N.2 1 UNK -0.1131 5 C3 -0.5298 -1.9839 1.2450 C.cat 1 UNK 0.3827 6 N1 -0.3486 -2.7049 0.0835 N.pl3 1 UNK -0.1499 7 C4 -0.5198 -4.0732 0.0876 C.cat 1 UNK 0.3799 8 N2 -0.3478 -4.7538 -1.0086 N.2 1 UNK -0.1326 9 N3 -0.8727 -4.7204 1.2529 N.pl3 1 UNK -0.1500 10 C5 -1.0544 -3.9994 2.4142 C.cat 1 UNK 0.3799 11 N4 -1.3871 -4.6105 3.5144 N.2 1 UNK -0.1326 12 N5 -0.8776 -2.6318 2.4115 N.pl3 1 UNK -0.1499 13 H -0.3265 2.0519 0.8899 H 1 UNK 0.0301 14 H1 -0.4716 2.2797 -0.5990 H 1 UNK 0.0301 15 H2 1.9425 0.7826 0.8615 H 1 UNK 0.0301 16 H3 2.1841 0.7941 -0.6323 H 1 UNK 0.0301 17 H4 -0.4305 -0.7638 -0.6149 H 1 UNK 0.0729 18 H5 -0.0970 -2.2428 -0.7486 H 1 UNK 0.2568 19 H6 -0.0958 -4.2916 -1.8406 H 1 UNK 0.3058 20 H7 -0.9949 -5.6973 1.2558 H 1 UNK 0.2568 21 H8 -1.5133 -5.5869 3.5163 H 1 UNK 0.3058 22 H9 -0.9997 -2.1180 3.2424 H 1 UNK 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 FDBD02079 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5037 -8.9441 -1.2874 C.3 1 UNK -0.0306 2 C1 0.1274 -8.4257 -0.8657 C.3 1 UNK 0.0897 3 O 0.0764 -6.9859 -1.0463 O.3 1 UNK -0.4643 4 C2 -1.0973 -6.3823 -0.8018 C.2 1 UNK 0.3175 5 O1 -2.0740 -7.0438 -0.5402 O.2 1 UNK -0.2499 6 C3 -1.1970 -4.8795 -0.8537 C.3 1 UNK 0.0995 7 S -2.8465 -4.3635 -0.3027 S.3 1 UNK -0.0626 8 P -2.7466 -4.6130 1.8001 P.3 1 UNK 0.2297 9 S1 -4.3129 -3.9683 2.5773 S.2 1 UNK 0.0032 10 O2 -2.5790 -6.1761 2.1478 O.3 1 UNK -0.3236 11 C4 -3.6533 -7.1137 2.0542 C.3 1 UNK 0.0525 12 C5 -3.1534 -8.5035 2.4535 C.3 1 UNK -0.0411 13 O3 -1.4852 -3.7964 2.3782 O.3 1 UNK -0.3236 14 C6 -1.1818 -2.4553 1.9891 C.3 1 UNK 0.0525 15 C7 0.1361 -2.0227 2.6349 C.3 1 UNK -0.0411 16 H 1.5413 -10.0051 -1.1543 H 1 UNK 0.0262 17 H1 2.2585 -8.4822 -0.6858 H 1 UNK 0.0262 18 H2 1.6738 -8.7075 -2.3170 H 1 UNK 0.0262 19 H3 -0.0427 -8.6623 0.1639 H 1 UNK 0.0694 20 H4 -0.6274 -8.8876 -1.4672 H 1 UNK 0.0694 21 H5 -1.0357 -4.5458 -1.8575 H 1 UNK 0.0495 22 H6 -0.4562 -4.4505 -0.2118 H 1 UNK 0.0495 23 H7 -4.0165 -7.1407 1.0481 H 1 UNK 0.0561 24 H8 -4.4441 -6.8168 2.7110 H 1 UNK 0.0561 25 H9 -2.3626 -8.8004 1.7967 H 1 UNK 0.0252 26 H10 -3.9578 -9.2056 2.3834 H 1 UNK 0.0252 27 H11 -2.7902 -8.4765 3.4596 H 1 UNK 0.0252 28 H12 -1.9674 -1.8041 2.3111 H 1 UNK 0.0561 29 H13 -1.0906 -2.4048 0.9242 H 1 UNK 0.0561 30 H14 0.0449 -2.0732 3.6998 H 1 UNK 0.0252 31 H15 0.3633 -1.0185 2.3436 H 1 UNK 0.0252 32 H16 0.9217 -2.6739 2.3129 H 1 UNK 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 FDBD02106 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0411 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0539 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3107 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3150 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0229 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3107 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0539 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0411 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.2356 10 P1 0.6872 -1.8502 4.4252 P.3 1 UNK 0.3150 11 S1 -0.9443 -2.7355 4.5914 S.2 1 UNK 0.0229 12 O3 1.6673 -2.3027 5.6196 O.3 1 UNK -0.3107 13 C4 1.2424 -2.4000 6.9805 C.3 1 UNK 0.0539 14 C5 2.4165 -2.8543 7.8501 C.3 1 UNK -0.0411 15 O4 0.4454 -0.2604 4.5025 O.3 1 UNK -0.3107 16 C6 -0.6030 0.4028 3.7932 C.3 1 UNK 0.0539 17 C7 -0.5482 1.9032 4.0875 C.3 1 UNK -0.0411 18 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 19 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 20 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 21 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 22 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 24 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 25 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 26 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 27 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 28 H10 0.4466 -3.1113 7.0557 H 1 UNK 0.0562 29 H11 0.8989 -1.4438 7.3162 H 1 UNK 0.0562 30 H12 2.7599 -3.8105 7.5144 H 1 UNK 0.0252 31 H13 2.0984 -2.9272 8.8691 H 1 UNK 0.0252 32 H14 3.2123 -2.1429 7.7749 H 1 UNK 0.0252 33 H15 -1.5485 0.0121 4.1068 H 1 UNK 0.0562 34 H16 -0.4809 0.2407 2.7426 H 1 UNK 0.0562 35 H17 -0.6703 2.0653 5.1381 H 1 UNK 0.0252 36 H18 -1.3332 2.3997 3.5564 H 1 UNK 0.0252 37 H19 0.3973 2.2939 3.7739 H 1 UNK 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 FDBD01903 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.3221 1.7534 -0.0085 C.3 1 UNK -0.0585 2 C1 0.1815 0.2305 0.0343 C.3 1 UNK -0.0180 3 C2 -1.3000 -0.1428 0.1167 C.3 1 UNK -0.0585 4 C3 0.7808 -0.3646 -1.2138 C.ar 1 UNK -0.0024 5 C4 0.2839 -0.0140 -2.4544 C.ar 1 UNK -0.0548 6 C5 0.8330 -0.5599 -3.5997 C.ar 1 UNK -0.0613 7 C6 1.8804 -1.4580 -3.5068 C.ar 1 UNK -0.0583 8 C7 2.3806 -1.8118 -2.2689 C.ar 1 UNK -0.0189 9 C8 1.8354 -1.2605 -1.1183 C.ar 1 UNK 0.1366 10 O 2.3259 -1.6070 0.1012 O.3 1 UNK -0.4113 11 C9 1.7094 -2.6174 0.7436 C.2 1 UNK 0.4054 12 O1 0.7146 -3.1248 0.2646 O.2 1 UNK -0.2260 13 N 2.1958 -3.0658 1.9179 N.am 1 UNK -0.2839 14 C10 1.5251 -4.1649 2.6167 C.3 1 UNK 0.0032 15 H 1.3775 2.0193 -0.0672 H 1 UNK 0.0235 16 H1 -0.1997 2.1420 -0.8831 H 1 UNK 0.0235 17 H2 -0.1114 2.1838 0.8942 H 1 UNK 0.0235 18 H3 0.7032 -0.1581 0.9089 H 1 UNK 0.0345 19 H4 -1.8218 0.2458 -0.7579 H 1 UNK 0.0235 20 H5 -1.4002 -1.2277 0.1472 H 1 UNK 0.0235 21 H6 -1.7335 0.2877 1.0194 H 1 UNK 0.0235 22 H7 -0.5343 0.6870 -2.5295 H 1 UNK 0.0622 23 H8 0.4430 -0.2849 -4.5685 H 1 UNK 0.0618 24 H9 2.3074 -1.8835 -4.4029 H 1 UNK 0.0619 25 H10 3.1982 -2.5138 -2.1968 H 1 UNK 0.0654 26 H11 2.9899 -2.6608 2.3003 H 1 UNK 0.1517 27 H12 0.5002 -3.8759 2.8494 H 1 UNK 0.0427 28 H13 1.5175 -5.0495 1.9799 H 1 UNK 0.0427 29 H14 2.0586 -4.3872 3.5409 H 1 UNK 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 FDBD02013 118 124 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8606 7.0355 0.4639 C.3 1 UNK -0.0563 2 C1 11.3765 6.7722 0.1683 C.3 1 UNK 0.0048 3 C2 10.5059 7.8949 0.7269 C.2 1 UNK -0.0784 4 C3 9.5659 8.5895 0.0675 C.2 1 UNK -0.0652 5 C4 8.6669 9.5290 0.6981 C.2 1 UNK -0.0578 6 C5 7.8267 10.3358 0.0237 C.2 1 UNK -0.0091 7 C6 7.7831 10.5198 -1.4683 C.3 1 UNK 0.0728 8 O 7.0041 11.6938 -1.7108 O.3 1 UNK -0.3627 9 C7 6.9900 12.4283 -0.4875 C.3 1 UNK 0.1376 10 C8 5.8763 13.4725 -0.5071 C.2 1 UNK 0.1143 11 N 5.9984 14.6326 -1.1004 N.2 1 UNK -0.0891 12 O1 7.2578 14.7917 -1.6888 O.2 1 UNK -0.4089 13 C9 4.5703 13.1413 0.1411 C.2 1 UNK -0.0264 14 C10 4.4148 11.9710 0.7785 C.2 1 UNK -0.0625 15 C11 5.4884 10.9332 1.0029 C.3 1 UNK 0.1105 16 C12 4.9912 9.5369 0.5999 C.2 1 UNK 0.3175 17 O2 4.6056 8.7372 1.4413 O.2 1 UNK -0.2501 18 O3 4.8966 9.3117 -0.7454 O.3 1 UNK -0.4606 19 C13 4.2649 8.0524 -1.1102 C.3 1 UNK 0.1103 20 C14 5.2037 6.8560 -0.9409 C.3 1 UNK 0.0113 21 C15 6.2976 6.8664 -2.0053 C.3 1 UNK 0.0687 22 C16 7.1949 5.6083 -1.9124 C.3 1 UNK -0.0078 23 C17 8.6512 5.9804 -2.0933 C.2 1 UNK -0.0801 24 C18 9.6742 5.5742 -1.3089 C.2 1 UNK -0.0475 25 C19 9.4906 4.4482 -0.3163 C.3 1 UNK -0.0413 26 C20 11.0735 6.2492 -1.2986 C.3 1 UNK 0.0884 27 O4 11.1246 7.2450 -2.3418 O.3 1 UNK -0.3432 28 C21 12.3490 7.9531 -2.4691 C.3 1 UNK 0.1628 29 C22 12.2750 8.9545 -3.6138 C.3 1 UNK 0.0272 30 C23 13.5562 9.7991 -3.6299 C.3 1 UNK 0.0911 31 C24 14.8106 8.8940 -3.6568 C.3 1 UNK 0.1073 32 C25 14.6961 7.7505 -2.6314 C.3 1 UNK 0.0871 33 C26 15.7971 6.7133 -2.8388 C.3 1 UNK -0.0361 34 O5 13.4420 7.0727 -2.7108 O.3 1 UNK -0.3456 35 O6 15.9780 9.6700 -3.3421 O.3 1 UNK -0.3867 36 O7 13.4650 10.6747 -4.7684 O.3 1 UNK -0.3770 37 C27 14.5516 11.5853 -4.8916 C.3 1 UNK 0.0369 38 O8 5.7382 6.8857 -3.3169 O.3 1 UNK -0.3448 39 C28 4.8448 7.9653 -3.6145 C.3 1 UNK 0.1741 40 C29 4.2193 7.5601 -4.9569 C.3 1 UNK 0.0019 41 C30 5.1732 7.7170 -6.1345 C.3 1 UNK -0.0432 42 C31 6.1024 8.9309 -6.0269 C.3 1 UNK -0.0170 43 C32 7.5591 8.4708 -5.8744 C.3 1 UNK -0.0601 44 C33 5.7261 9.8940 -4.8808 C.3 1 UNK 0.0673 45 C34 4.5687 10.8947 -5.2133 C.3 1 UNK -0.0143 46 C35 4.9855 11.8534 -6.3566 C.3 1 UNK -0.0479 47 C36 3.9504 12.9355 -6.6604 C.3 1 UNK -0.0527 48 C37 3.5450 13.7091 -5.4144 C.3 1 UNK -0.0530 49 C38 3.0718 12.7593 -4.3227 C.3 1 UNK -0.0527 50 C39 4.1526 11.7313 -3.9819 C.3 1 UNK -0.0479 51 O9 5.5299 9.2091 -3.6435 O.3 1 UNK -0.3447 52 C40 3.7389 8.0707 -2.5499 C.3 1 UNK 0.0387 53 C41 6.9180 11.3793 0.6250 C.3 1 UNK 0.1373 54 O10 7.5413 11.9093 1.8154 O.3 1 UNK -0.3801 55 C42 3.4895 14.1778 0.0567 C.3 1 UNK -0.0381 56 H 12.9676 7.3831 1.4702 H 1 UNK 0.0236 57 H1 13.2326 7.7776 -0.2112 H 1 UNK 0.0236 58 H2 13.4155 6.1292 0.3387 H 1 UNK 0.0236 59 H3 11.0692 5.9068 0.7174 H 1 UNK 0.0369 60 H4 10.6562 8.1463 1.7165 H 1 UNK 0.0576 61 H5 9.4799 8.4441 -0.9506 H 1 UNK 0.0615 62 H6 8.6693 9.5847 1.7286 H 1 UNK 0.0619 63 H7 7.3260 9.6708 -1.9321 H 1 UNK 0.0608 64 H8 8.7680 10.6187 -1.8746 H 1 UNK 0.0608 65 H9 7.8671 13.0188 -0.3235 H 1 UNK 0.0696 66 H10 7.4653 15.5837 -2.1445 H 1 UNK 0.3278 67 H11 3.4750 11.7608 1.1495 H 1 UNK 0.0584 68 H12 5.6632 10.8258 2.0530 H 1 UNK 0.0490 69 H13 3.4421 7.9410 -0.4352 H 1 UNK 0.0736 70 H14 4.6382 5.9519 -1.0287 H 1 UNK 0.0326 71 H15 5.6643 6.9169 0.0230 H 1 UNK 0.0326 72 H16 6.8768 7.7483 -1.8276 H 1 UNK 0.0601 73 H17 6.9108 4.9161 -2.6773 H 1 UNK 0.0332 74 H18 7.0688 5.1641 -0.9471 H 1 UNK 0.0332 75 H19 8.8834 6.5991 -2.8859 H 1 UNK 0.0573 76 H20 8.4998 4.0538 -0.4036 H 1 UNK 0.0275 77 H21 9.6405 4.8195 0.6760 H 1 UNK 0.0275 78 H22 10.2016 3.6747 -0.5189 H 1 UNK 0.0275 79 H23 11.8630 5.5640 -1.5270 H 1 UNK 0.0650 80 H24 12.5086 8.4644 -1.5428 H 1 UNK 0.0911 81 H25 11.4274 9.5929 -3.4764 H 1 UNK 0.0340 82 H26 12.1775 8.4320 -4.5424 H 1 UNK 0.0340 83 H27 13.6536 10.3863 -2.7407 H 1 UNK 0.0624 84 H28 14.8896 8.4773 -4.6391 H 1 UNK 0.0645 85 H29 14.7890 8.2119 -1.6705 H 1 UNK 0.0621 86 H30 15.6868 6.2642 -3.8037 H 1 UNK 0.0255 87 H31 15.7232 5.9588 -2.0837 H 1 UNK 0.0255 88 H32 16.7529 7.1900 -2.7744 H 1 UNK 0.0255 89 H33 15.8896 10.0397 -2.4497 H 1 UNK 0.2100 90 H34 14.4082 12.1966 -5.7580 H 1 UNK 0.0524 91 H35 15.4661 11.0383 -4.9884 H 1 UNK 0.0524 92 H36 14.5975 12.2057 -4.0210 H 1 UNK 0.0524 93 H37 3.3602 8.1737 -5.1309 H 1 UNK 0.0317 94 H38 3.9650 6.5230 -4.8893 H 1 UNK 0.0317 95 H39 4.5919 7.8164 -7.0273 H 1 UNK 0.0270 96 H40 5.7983 6.8487 -6.1442 H 1 UNK 0.0270 97 H41 5.9860 9.4824 -6.9364 H 1 UNK 0.0323 98 H42 7.6658 7.9206 -4.9629 H 1 UNK 0.0233 99 H43 8.2026 9.3254 -5.8526 H 1 UNK 0.0233 100 H44 7.8241 7.8457 -6.7014 H 1 UNK 0.0233 101 H45 6.5833 10.5232 -4.7613 H 1 UNK 0.0602 102 H46 3.7309 10.3042 -5.5205 H 1 UNK 0.0326 103 H47 5.1391 11.2746 -7.2434 H 1 UNK 0.0269 104 H48 5.8752 12.3537 -6.0357 H 1 UNK 0.0269 105 H49 3.0802 12.4727 -7.0770 H 1 UNK 0.0265 106 H50 4.3905 13.6273 -7.3479 H 1 UNK 0.0265 107 H51 2.7517 14.3832 -5.6619 H 1 UNK 0.0265 108 H52 4.3940 14.2518 -5.0545 H 1 UNK 0.0265 109 H53 2.1957 12.2465 -4.6610 H 1 UNK 0.0265 110 H54 2.8567 13.3309 -3.4441 H 1 UNK 0.0265 111 H55 3.7760 11.0719 -3.2281 H 1 UNK 0.0269 112 H56 5.0154 12.2623 -3.6376 H 1 UNK 0.0269 113 H57 3.0696 7.2454 -2.6754 H 1 UNK 0.0353 114 H58 3.2555 9.0143 -2.6939 H 1 UNK 0.0353 115 H59 7.4987 11.2485 2.5243 H 1 UNK 0.2108 116 H60 3.8458 15.0203 -0.4984 H 1 UNK 0.0278 117 H61 3.2170 14.4901 1.0432 H 1 UNK 0.0278 118 H62 2.6346 13.7625 -0.4348 H 1 UNK 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 FDBD01863 39 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0178 1.4601 0.0101 C.3 1 UNK 0.1410 2 N 0.0021 -0.0041 0.0020 N.ar 1 UNK -0.1986 3 C1 -0.1073 -0.5536 -1.1863 C.ar 1 UNK 0.1829 4 C2 0.0032 -1.9397 -1.3803 C.ar 1 UNK 0.0917 5 C3 0.3413 -2.7469 -0.2637 C.ar 1 UNK 0.0050 6 C4 0.5182 -4.1192 -0.4285 C.ar 1 UNK -0.0494 7 C5 0.3524 -4.6858 -1.6617 C.ar 1 UNK -0.0155 8 C6 -0.0043 -3.9122 -2.7622 C.ar 1 UNK 0.1671 9 C7 -0.1810 -2.5424 -2.6315 C.ar 1 UNK 0.1796 10 O -0.5092 -2.0614 -3.8610 O.3 1 UNK -0.4518 11 C8 -1.0418 -3.1613 -4.6097 C.3 1 UNK 0.2333 12 O1 -0.2424 -4.2205 -4.0683 O.3 1 UNK -0.4526 13 C9 0.4791 -2.0776 1.0294 C.ar 1 UNK 0.0548 14 C10 1.0033 -2.7548 2.1418 C.ar 1 UNK -0.0471 15 C11 1.0929 -2.1562 3.3504 C.ar 1 UNK -0.0529 16 C12 0.5943 -0.8518 3.5457 C.ar 1 UNK -0.0079 17 C13 0.7327 -0.2224 4.7926 C.ar 1 UNK -0.0082 18 C14 0.1075 0.9658 5.0276 C.ar 1 UNK 0.1668 19 C15 -0.6841 1.5531 4.0282 C.ar 1 UNK 0.1670 20 C16 -0.7611 0.9907 2.7752 C.ar 1 UNK -0.0021 21 C17 -0.0494 -0.1717 2.4773 C.ar 1 UNK 0.0576 22 C18 0.1211 -0.7078 1.1264 C.ar 1 UNK 0.2231 23 O2 -1.2449 2.6672 4.5776 O.3 1 UNK -0.4526 24 C19 -0.3735 3.0752 5.6409 C.3 1 UNK 0.2332 25 O3 0.0679 1.7944 6.1077 O.3 1 UNK -0.4526 26 H 0.0764 1.8125 1.0160 H 1 UNK 0.0993 27 H1 -0.9415 1.8065 -0.4042 H 1 UNK 0.0993 28 H2 0.7972 1.8311 -0.5756 H 1 UNK 0.0993 29 H3 -0.2800 0.0530 -2.0032 H 1 UNK 0.1384 30 H4 0.7742 -4.7075 0.3798 H 1 UNK 0.0625 31 H5 0.4938 -5.7014 -1.7781 H 1 UNK 0.0655 32 H6 -0.8869 -3.0412 -5.6616 H 1 UNK 0.1166 33 H7 -2.0996 -3.2999 -4.5280 H 1 UNK 0.1166 34 H8 1.3267 -3.7290 2.0347 H 1 UNK 0.0626 35 H9 1.5307 -2.6590 4.1382 H 1 UNK 0.0624 36 H10 1.3071 -0.6587 5.5306 H 1 UNK 0.0661 37 H11 -1.3492 1.4315 2.0507 H 1 UNK 0.0663 38 H12 -0.8997 3.6147 6.4004 H 1 UNK 0.1166 39 H13 0.4103 3.7428 5.3496 H 1 UNK 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 FDBD02289 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.5779 1.1393 -2.9081 C.1 1 UNK -0.1187 2 C1 11.6428 0.5019 -2.5955 C.1 1 UNK -0.0978 3 C2 10.4704 -0.2973 -2.2036 C.3 1 UNK 0.0669 4 C3 9.3897 0.6167 -1.6862 C.ar 1 UNK 0.1173 5 C4 8.4197 1.1850 -2.4249 C.ar 1 UNK -0.0131 6 C5 7.6315 1.9576 -1.5414 C.ar 1 UNK 0.0306 7 C6 6.4230 2.7820 -1.9033 C.3 1 UNK 0.1207 8 O 6.1711 2.6715 -3.3290 O.3 1 UNK -0.4595 9 C7 5.1215 3.3512 -3.8169 C.2 1 UNK 0.3116 10 O1 4.4360 4.0166 -3.0771 O.2 1 UNK -0.2505 11 C8 4.7981 3.2845 -5.2873 C.3 1 UNK 0.0688 12 C9 4.5325 4.6051 -6.0128 C.3 1 UNK -0.0033 13 C10 4.6144 5.8730 -5.2024 C.2 1 UNK -0.0809 14 C11 4.2336 7.0114 -5.7269 C.2 1 UNK -0.0793 15 C12 3.7136 7.0531 -7.1408 C.3 1 UNK -0.0440 16 C13 4.3155 8.2793 -4.9165 C.3 1 UNK -0.0440 17 C14 5.8347 3.8423 -6.2646 C.3 1 UNK -0.0144 18 C15 7.1203 4.4251 -5.6743 C.3 1 UNK -0.0585 19 C16 5.9889 3.1332 -7.6116 C.3 1 UNK -0.0585 20 C17 8.1669 1.8152 -0.3156 C.ar 1 UNK 0.1086 21 C18 7.6578 2.4585 0.9486 C.3 1 UNK -0.0060 22 O2 9.2281 0.9973 -0.4084 O.2 1 UNK -0.4635 23 H 13.3696 1.6789 -3.1728 H 1 UNK 0.1228 24 H1 10.7503 -0.9887 -1.4364 H 1 UNK 0.0477 25 H2 10.1056 -0.8358 -3.0532 H 1 UNK 0.0477 26 H3 8.2781 1.0776 -3.4415 H 1 UNK 0.0656 27 H4 6.6015 3.8064 -1.6510 H 1 UNK 0.0750 28 H5 5.5721 2.4244 -1.3620 H 1 UNK 0.0750 29 H6 4.2741 2.3570 -5.1872 H 1 UNK 0.0425 30 H7 3.7457 4.9845 -6.6307 H 1 UNK 0.0356 31 H8 4.9705 5.8444 -4.2342 H 1 UNK 0.0575 32 H9 3.7282 6.0668 -7.5554 H 1 UNK 0.0274 33 H10 4.3330 7.6968 -7.7298 H 1 UNK 0.0274 34 H11 2.7104 7.4253 -7.1410 H 1 UNK 0.0274 35 H12 4.7052 8.0571 -3.9451 H 1 UNK 0.0274 36 H13 3.3385 8.7048 -4.8202 H 1 UNK 0.0274 37 H14 4.9610 8.9762 -5.4089 H 1 UNK 0.0274 38 H15 6.9018 4.8954 -4.7384 H 1 UNK 0.0235 39 H16 7.5275 5.1478 -6.3502 H 1 UNK 0.0235 40 H17 7.8307 3.6397 -5.5215 H 1 UNK 0.0235 41 H18 5.0366 2.7656 -7.9322 H 1 UNK 0.0235 42 H19 6.6706 2.3150 -7.5080 H 1 UNK 0.0235 43 H20 6.3674 3.8231 -8.3366 H 1 UNK 0.0235 44 H21 6.8003 3.0577 0.7236 H 1 UNK 0.0308 45 H22 8.4243 3.0760 1.3682 H 1 UNK 0.0308 46 H23 7.3874 1.6985 1.6516 H 1 UNK 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 FDBD01985 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5379 0.4100 1.0959 C.3 1 UNK -0.0613 2 C1 0.7431 -1.1035 1.0051 C.3 1 UNK -0.0305 3 C2 1.2900 -1.4556 -0.3543 C.ar 1 UNK -0.0474 4 C3 0.4241 -1.7377 -1.3947 C.ar 1 UNK -0.0551 5 C4 0.9230 -2.0612 -2.6416 C.ar 1 UNK -0.0197 6 C5 2.2940 -2.1025 -2.8496 C.ar 1 UNK 0.1205 7 C6 3.1607 -1.8186 -1.8041 C.ar 1 UNK -0.0197 8 C7 2.6568 -1.4906 -0.5604 C.ar 1 UNK -0.0551 9 O 2.7873 -2.4209 -4.0752 O.3 1 UNK -0.4920 10 C8 4.2091 -2.4440 -4.2164 C.3 1 UNK 0.0898 11 C9 4.5728 -2.8197 -5.6542 C.3 1 UNK -0.0158 12 C10 6.0951 -2.8445 -5.8054 C.3 1 UNK -0.0381 13 C11 6.6758 -3.9615 -4.9359 C.3 1 UNK -0.0530 14 C12 8.2039 -3.8946 -4.9730 C.3 1 UNK -0.0650 15 C13 6.4582 -3.0972 -7.2700 C.3 1 UNK -0.0477 16 C14 5.9996 -1.9114 -8.1211 C.3 1 UNK -0.0236 17 C15 6.2749 -2.2061 -9.5970 C.3 1 UNK 0.0881 18 C16 5.8355 -1.1629 -10.6263 C.3 1 UNK 0.0930 19 C17 5.3622 -1.6643 -11.9921 C.3 1 UNK -0.0334 20 C18 5.1496 0.1034 -10.1098 C.3 1 UNK -0.0244 21 C19 4.6820 0.9499 -11.2954 C.3 1 UNK -0.0626 22 O1 7.2072 -1.3665 -10.2810 O.3 1 UNK -0.3650 23 H 0.1496 0.6600 2.0611 H 1 UNK 0.0233 24 H1 -0.1537 0.7221 0.3414 H 1 UNK 0.0233 25 H2 1.4743 0.9064 0.9487 H 1 UNK 0.0233 26 H3 -0.1933 -1.5999 1.1523 H 1 UNK 0.0311 27 H4 1.4347 -1.4156 1.7596 H 1 UNK 0.0311 28 H5 -0.5957 -1.7066 -1.2396 H 1 UNK 0.0621 29 H6 0.2763 -2.2720 -3.4178 H 1 UNK 0.0654 30 H7 4.1810 -1.8524 -1.9554 H 1 UNK 0.0654 31 H8 3.3010 -1.2715 0.2155 H 1 UNK 0.0621 32 H9 4.6226 -3.1660 -3.5436 H 1 UNK 0.0696 33 H10 4.6058 -1.4766 -3.9893 H 1 UNK 0.0696 34 H11 4.1593 -2.0977 -6.3270 H 1 UNK 0.0301 35 H12 4.1760 -3.7871 -5.8813 H 1 UNK 0.0301 36 H13 6.4997 -1.9039 -5.4949 H 1 UNK 0.0302 37 H14 6.3511 -4.9100 -5.3099 H 1 UNK 0.0265 38 H15 6.3379 -3.8410 -3.9278 H 1 UNK 0.0265 39 H16 8.5418 -4.0151 -5.9811 H 1 UNK 0.0230 40 H17 8.6100 -4.6758 -4.3649 H 1 UNK 0.0230 41 H18 8.5286 -2.9461 -4.5990 H 1 UNK 0.0230 42 H19 5.9729 -3.9885 -7.6091 H 1 UNK 0.0269 43 H20 7.5182 -3.2120 -7.3600 H 1 UNK 0.0269 44 H21 6.5351 -1.0330 -7.8269 H 1 UNK 0.0291 45 H22 4.9508 -1.7544 -7.9784 H 1 UNK 0.0291 46 H23 6.1414 -3.2592 -9.4625 H 1 UNK 0.0625 47 H24 4.3218 -1.4447 -12.1117 H 1 UNK 0.0258 48 H25 5.5131 -2.7217 -12.0558 H 1 UNK 0.0258 49 H26 5.9206 -1.1772 -12.7640 H 1 UNK 0.0258 50 H27 5.8407 0.6677 -9.5192 H 1 UNK 0.0291 51 H28 4.3058 -0.1673 -9.5101 H 1 UNK 0.0291 52 H29 5.5258 1.2206 -11.8951 H 1 UNK 0.0231 53 H30 4.2023 1.8355 -10.9342 H 1 UNK 0.0231 54 H31 3.9909 0.3856 -11.8860 H 1 UNK 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 FDBD02015 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1751 1.7042 0.1427 C.3 1 UNK -0.0629 2 C1 0.2575 0.1774 0.1970 C.3 1 UNK -0.0291 3 C2 0.9747 -0.3393 -1.0518 C.3 1 UNK 0.0643 4 C3 0.9452 -1.8691 -1.0596 C.3 1 UNK -0.0173 5 C4 -0.5038 -2.3499 -1.1604 C.3 1 UNK -0.0601 6 C5 1.7385 -2.3930 -2.2564 C.3 1 UNK -0.0432 7 C6 3.1601 -1.8281 -2.2152 C.3 1 UNK 0.0019 8 C7 3.0987 -0.2962 -2.1742 C.3 1 UNK 0.1740 9 C8 4.5217 0.2478 -2.0613 C.3 1 UNK 0.0387 10 C9 4.5147 1.7735 -2.1546 C.3 1 UNK 0.1103 11 C10 3.8144 2.2086 -3.4410 C.3 1 UNK 0.0113 12 C11 2.4124 1.6012 -3.4952 C.3 1 UNK 0.0687 13 C12 1.7733 1.9556 -4.8405 C.3 1 UNK -0.0079 14 C13 1.2009 3.3478 -4.8099 C.2 1 UNK -0.0826 15 C14 1.5991 4.2366 -5.6885 C.2 1 UNK -0.0759 16 C15 2.6478 3.8491 -6.7020 C.3 1 UNK -0.0438 17 C16 1.0102 5.6224 -5.7107 C.3 1 UNK -0.0260 18 C17 2.1306 6.6587 -5.5598 C.3 1 UNK -0.0218 19 C18 1.5322 8.0109 -5.1668 C.3 1 UNK -0.0587 20 C19 3.0712 6.1882 -4.4838 C.2 1 UNK -0.0809 21 C20 4.3434 6.5680 -4.4457 C.2 1 UNK -0.0653 22 C21 5.1810 6.0283 -3.3651 C.2 1 UNK -0.0578 23 C22 6.4832 6.2535 -3.2920 C.2 1 UNK -0.0094 24 C23 7.3743 7.0715 -4.1863 C.3 1 UNK 0.0724 25 O 8.6961 7.0784 -3.6512 O.3 1 UNK -0.3661 26 C24 8.7638 6.3033 -2.4531 C.3 1 UNK 0.1222 27 C25 9.8520 5.2414 -2.5793 C.3 1 UNK 0.1052 28 C26 9.6769 4.1645 -1.5365 C.2 1 UNK -0.0450 29 C27 8.4768 3.6114 -1.4348 C.2 1 UNK -0.0658 30 C28 7.4381 4.1612 -2.3881 C.3 1 UNK 0.1099 31 C29 6.0842 3.5701 -2.1103 C.2 1 UNK 0.3175 32 O1 5.1635 4.2943 -1.8138 O.2 1 UNK -0.2501 33 O2 5.8907 2.2477 -2.1881 O.3 1 UNK -0.4606 34 C30 7.3927 5.6798 -2.2195 C.3 1 UNK 0.1344 35 O3 6.9010 6.0219 -0.9268 O.3 1 UNK -0.3804 36 C31 10.8176 3.7362 -0.6495 C.3 1 UNK -0.0413 37 O4 9.7839 4.6512 -3.8790 O.3 1 UNK -0.3848 38 O5 2.4997 0.1819 -3.3781 O.3 1 UNK -0.3448 39 O6 2.3293 0.1150 -1.0444 O.3 1 UNK -0.3450 40 H -0.3265 2.0656 1.0160 H 1 UNK 0.0231 41 H1 -0.3688 2.0012 -0.7296 H 1 UNK 0.0231 42 H2 1.1629 2.1135 0.1037 H 1 UNK 0.0231 43 H3 -0.7303 -0.2319 0.2360 H 1 UNK 0.0288 44 H4 0.8014 -0.1197 1.0693 H 1 UNK 0.0288 45 H5 0.4816 0.0296 -1.9268 H 1 UNK 0.0599 46 H6 1.3833 -2.2365 -0.1552 H 1 UNK 0.0323 47 H7 -0.9397 -1.9813 -2.0654 H 1 UNK 0.0233 48 H8 -1.0598 -1.9849 -0.3222 H 1 UNK 0.0233 49 H9 -0.5252 -3.4197 -1.1641 H 1 UNK 0.0233 50 H10 1.2596 -2.0869 -3.1629 H 1 UNK 0.0270 51 H11 1.7788 -3.4615 -2.2165 H 1 UNK 0.0270 52 H12 3.6939 -2.1407 -3.0883 H 1 UNK 0.0317 53 H13 3.6629 -2.1891 -1.3424 H 1 UNK 0.0317 54 H14 5.1165 -0.1518 -2.8559 H 1 UNK 0.0353 55 H15 4.9312 -0.0415 -1.1160 H 1 UNK 0.0353 56 H16 3.9986 2.1806 -1.3103 H 1 UNK 0.0736 57 H17 4.3802 1.8732 -4.2849 H 1 UNK 0.0326 58 H18 3.7392 3.2758 -3.4600 H 1 UNK 0.0326 59 H19 1.8206 1.9875 -2.6918 H 1 UNK 0.0601 60 H20 0.9893 1.2585 -5.0510 H 1 UNK 0.0332 61 H21 2.5255 1.9105 -5.6002 H 1 UNK 0.0332 62 H22 0.4970 3.6022 -4.0994 H 1 UNK 0.0572 63 H23 2.9478 2.8357 -6.5351 H 1 UNK 0.0274 64 H24 3.4962 4.4934 -6.6016 H 1 UNK 0.0274 65 H25 2.2430 3.9435 -7.6880 H 1 UNK 0.0274 66 H26 0.3163 5.7277 -4.9030 H 1 UNK 0.0315 67 H27 0.5036 5.7789 -6.6401 H 1 UNK 0.0315 68 H28 2.6565 6.7695 -6.4850 H 1 UNK 0.0343 69 H29 1.0034 7.9117 -4.2419 H 1 UNK 0.0235 70 H30 0.8574 8.3377 -5.9302 H 1 UNK 0.0235 71 H31 2.3173 8.7290 -5.0535 H 1 UNK 0.0235 72 H32 2.7171 5.5511 -3.7532 H 1 UNK 0.0575 73 H33 4.7294 7.2177 -5.1485 H 1 UNK 0.0615 74 H34 4.7361 5.4509 -2.6345 H 1 UNK 0.0619 75 H35 7.0045 8.0742 -4.2397 H 1 UNK 0.0608 76 H36 7.3861 6.6465 -5.1682 H 1 UNK 0.0608 77 H37 9.0189 6.9173 -1.6147 H 1 UNK 0.0658 78 H38 10.8033 5.7085 -2.4320 H 1 UNK 0.0667 79 H39 8.2666 2.8624 -0.7567 H 1 UNK 0.0581 80 H40 7.7030 3.9040 -3.3924 H 1 UNK 0.0489 81 H41 6.8779 6.9872 -0.8347 H 1 UNK 0.2108 82 H42 11.6914 4.3036 -0.8933 H 1 UNK 0.0275 83 H43 11.0148 2.6953 -0.7997 H 1 UNK 0.0275 84 H44 10.5564 3.9057 0.3742 H 1 UNK 0.0275 85 H45 8.9174 4.2320 -3.9988 H 1 UNK 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 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H 1 UNK 0.0254 18 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0254 19 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0254 20 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0254 21 H6 -1.5947 -1.5901 0.0087 H 1 UNK 0.0838 22 H7 -6.0279 -0.5610 0.0566 H 1 UNK 0.1517 23 H8 -6.7990 1.9986 0.9677 H 1 UNK 0.0427 24 H9 -6.8160 2.0082 -0.8121 H 1 UNK 0.0427 25 H10 -7.8538 0.8715 0.0817 H 1 UNK 0.0427 26 H11 2.9527 -0.2214 -0.3746 H 1 UNK 0.0464 27 H12 3.1235 -0.1355 -2.1443 H 1 UNK 0.0464 28 H13 2.4107 1.2296 -1.2517 H 1 UNK 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 FDBD02185 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3609 4 S -2.5312 -0.2187 1.2675 S.2 1 UNK 0.0363 5 O1 -2.0146 -0.8632 -1.4496 O.3 1 UNK -0.3050 6 C1 -3.3564 -1.2890 -1.6949 C.3 1 UNK 0.0464 7 O2 -0.9633 -2.4184 0.3912 O.3 1 UNK -0.4261 8 C2 -2.0340 -3.1796 0.7391 C.ar 1 UNK 0.1298 9 C3 -2.4416 -3.2412 2.0638 C.ar 1 UNK -0.0173 10 C4 -3.5306 -4.0154 2.4148 C.ar 1 UNK -0.0280 11 C5 -4.2140 -4.7285 1.4473 C.ar 1 UNK 0.1264 12 C6 -3.8094 -4.6692 0.1265 C.ar 1 UNK -0.0280 13 C7 -2.7246 -3.8919 -0.2306 C.ar 1 UNK -0.0173 14 N -5.3803 -5.5571 1.8262 N.pl3 1 UNK 0.0564 15 O3 -5.7374 -5.6105 2.9894 O.2 1 UNK -0.1261 16 O4 -5.9831 -6.1858 0.9747 O.2 1 UNK -0.1261 17 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 18 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 20 H3 -3.5830 -1.1731 -2.7342 H 1 UNK 0.0529 21 H4 -4.0309 -0.6949 -1.1144 H 1 UNK 0.0529 22 H5 -3.4600 -2.3178 -1.4198 H 1 UNK 0.0529 23 H6 -1.9318 -2.7092 2.7863 H 1 UNK 0.0655 24 H7 -3.8343 -4.0615 3.4000 H 1 UNK 0.0641 25 H8 -4.3182 -5.2060 -0.5932 H 1 UNK 0.0641 26 H9 -2.4282 -3.8412 -1.2178 H 1 UNK 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 FDBD01997 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0602 1.4786 0.1340 C.3 1 UNK -0.0423 2 C1 -0.0055 -0.0491 0.0690 C.3 1 UNK 0.0482 3 C2 0.7972 -0.5818 1.2576 C.3 1 UNK -0.0423 4 C3 -1.4269 -0.6129 0.1197 C.3 1 UNK -0.0423 5 N 0.6393 -0.4619 -1.1801 N.am 1 UNK -0.2108 6 C4 1.9044 -0.0792 -1.4439 C.2 1 UNK 0.2632 7 O 2.4779 0.6841 -0.6916 O.2 1 UNK -0.2684 8 C5 2.5947 -0.5880 -2.6482 C.ar 1 UNK 0.0384 9 C6 1.8550 -1.0151 -3.7522 C.ar 1 UNK -0.0496 10 C7 2.5053 -1.4888 -4.8729 C.ar 1 UNK -0.0610 11 C8 3.8876 -1.5410 -4.9040 C.ar 1 UNK -0.0617 12 C9 4.6267 -1.1192 -3.8131 C.ar 1 UNK -0.0610 13 C10 3.9890 -0.6380 -2.6884 C.ar 1 UNK -0.0496 14 N1 -0.0592 -1.2543 -2.1004 N.am 1 UNK -0.2271 15 C11 -1.0439 -0.7134 -2.8447 C.2 1 UNK 0.2603 16 O1 -1.3261 0.4622 -2.7176 O.2 1 UNK -0.2687 17 C12 -1.7807 -1.5493 -3.8155 C.ar 1 UNK 0.0382 18 C13 -1.4628 -2.9011 -3.9596 C.ar 1 UNK -0.0482 19 C14 -2.1537 -3.6761 -4.8671 C.ar 1 UNK -0.0427 20 C15 -3.1611 -3.1158 -5.6351 C.ar 1 UNK 0.0410 21 C16 -3.4807 -1.7752 -5.4969 C.ar 1 UNK -0.0427 22 C17 -2.8013 -0.9917 -4.5880 C.ar 1 UNK -0.0482 23 Cl -4.0262 -4.0977 -6.7758 Cl 1 UNK -0.0835 24 H -0.5311 1.7801 1.0463 H 1 UNK 0.0251 25 H1 -0.6216 1.8511 -0.6973 H 1 UNK 0.0251 26 H2 0.9339 1.8729 0.0985 H 1 UNK 0.0251 27 H3 0.3263 -0.2803 2.1699 H 1 UNK 0.0251 28 H4 1.7913 -0.1875 1.2221 H 1 UNK 0.0251 29 H5 0.8354 -1.6501 1.2121 H 1 UNK 0.0251 30 H6 -1.8978 -0.3114 1.0320 H 1 UNK 0.0251 31 H7 -1.3887 -1.6812 0.0741 H 1 UNK 0.0251 32 H8 -1.9882 -0.2403 -0.7116 H 1 UNK 0.0251 33 H9 0.8240 -0.9766 -3.7301 H 1 UNK 0.0625 34 H10 1.9596 -1.8049 -5.6898 H 1 UNK 0.0618 35 H11 4.3695 -1.8961 -5.7447 H 1 UNK 0.0618 36 H12 5.6573 -1.1647 -3.8408 H 1 UNK 0.0618 37 H13 4.5416 -0.3157 -1.8786 H 1 UNK 0.0625 38 H14 0.1693 -2.2064 -2.2034 H 1 UNK 0.1734 39 H15 -0.7122 -3.3195 -3.3881 H 1 UNK 0.0625 40 H16 -1.9197 -4.6755 -4.9743 H 1 UNK 0.0632 41 H17 -4.2288 -1.3619 -6.0753 H 1 UNK 0.0632 42 H18 -3.0467 0.0048 -4.4790 H 1 UNK 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 FDBD02017 99 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0087 1.4260 -0.0337 C.3 1 UNK -0.0592 2 C1 -0.0078 -0.1037 -0.0089 C.3 1 UNK -0.0282 3 C2 0.7164 -0.6014 1.2436 C.3 1 UNK -0.0592 4 C3 -1.4340 -0.5905 0.0087 C.2 1 UNK -0.0800 5 C4 -1.9090 -1.2635 -1.0099 C.2 1 UNK -0.0472 6 C5 -1.0765 -1.4341 -2.2545 C.3 1 UNK -0.0413 7 C6 -3.2879 -1.8670 -0.9372 C.3 1 UNK 0.0905 8 C7 -3.1802 -3.3911 -0.9863 C.3 1 UNK 0.0281 9 C8 -2.5683 -3.9031 0.3192 C.3 1 UNK -0.0545 10 C9 -4.5587 -3.9769 -1.1631 C.2 1 UNK 0.0682 11 N -4.9058 -5.0153 -0.5009 N.2 1 UNK -0.0938 12 O -6.2009 -5.5624 -0.6696 O.2 1 UNK -0.3971 13 C10 -6.4521 -6.7191 0.1310 C.3 1 UNK 0.1072 14 C11 -5.5254 -3.3329 -2.1232 C.3 1 UNK 0.0436 15 C12 -5.4379 -1.8091 -1.9984 C.3 1 UNK 0.1796 16 C13 -6.1955 -1.1793 -3.1712 C.3 1 UNK 0.0390 17 C14 -6.2466 0.3390 -3.0141 C.3 1 UNK 0.1103 18 C15 -6.8436 0.6982 -1.6527 C.3 1 UNK 0.0113 19 C16 -6.0419 0.0162 -0.5448 C.3 1 UNK 0.0687 20 C17 -6.7118 0.2966 0.8026 C.3 1 UNK -0.0079 21 C18 -6.3447 1.6641 1.3120 C.2 1 UNK -0.0826 22 C19 -7.2853 2.5389 1.5759 C.2 1 UNK -0.0759 23 C20 -8.7304 2.1717 1.3424 C.3 1 UNK -0.0438 24 C21 -6.9376 3.8970 2.1284 C.3 1 UNK -0.0260 25 C22 -7.5490 4.9867 1.2391 C.3 1 UNK -0.0218 26 C23 -6.9156 6.3392 1.5713 C.3 1 UNK -0.0587 27 C24 -7.2713 4.6347 -0.1964 C.2 1 UNK -0.0809 28 C25 -8.0150 5.0918 -1.1983 C.2 1 UNK -0.0653 29 C26 -7.6560 4.6434 -2.5503 C.2 1 UNK -0.0578 30 C27 -8.4039 4.8862 -3.6153 C.2 1 UNK -0.0094 31 C28 -9.6801 5.6686 -3.7515 C.3 1 UNK 0.0724 32 O1 -10.0034 5.7961 -5.1332 O.3 1 UNK -0.3661 33 C29 -9.0964 5.0403 -5.9380 C.3 1 UNK 0.1222 34 C30 -9.8637 4.0118 -6.7656 C.3 1 UNK 0.1052 35 C31 -8.9286 2.9551 -7.3048 C.2 1 UNK -0.0450 36 C32 -8.1202 2.3662 -6.4355 C.2 1 UNK -0.0658 37 C33 -8.2502 2.8527 -5.0108 C.3 1 UNK 0.1099 38 C34 -7.2148 2.2220 -4.1253 C.2 1 UNK 0.3175 39 O2 -6.4776 2.9212 -3.4715 O.2 1 UNK -0.2501 40 O3 -7.1033 0.8884 -4.0553 O.3 1 UNK -0.4606 41 C35 -8.0876 4.3721 -5.0103 C.3 1 UNK 0.1344 42 O4 -6.7588 4.7299 -5.3716 O.3 1 UNK -0.3804 43 C36 -8.9160 2.5866 -8.7660 C.3 1 UNK -0.0413 44 O5 -10.8511 3.3871 -5.9429 O.3 1 UNK -0.3848 45 O6 -6.0239 -1.3972 -0.7670 O.3 1 UNK -0.3444 46 O7 -4.0677 -1.4083 -2.0436 O.3 1 UNK -0.3400 47 H 1.0213 1.7716 -0.0462 H 1 UNK 0.0235 48 H1 -0.4858 1.8022 0.8374 H 1 UNK 0.0235 49 H2 -0.4978 1.7740 -0.9096 H 1 UNK 0.0235 50 H3 0.4868 -0.4798 -0.8800 H 1 UNK 0.0338 51 H4 0.2218 -0.2253 2.1147 H 1 UNK 0.0235 52 H5 1.7290 -0.2558 1.2312 H 1 UNK 0.0235 53 H6 0.7049 -1.6712 1.2609 H 1 UNK 0.0235 54 H7 -2.0364 -0.3937 0.8232 H 1 UNK 0.0575 55 H8 -0.1353 -0.9420 -2.1243 H 1 UNK 0.0275 56 H9 -1.5907 -1.0052 -3.0891 H 1 UNK 0.0275 57 H10 -0.9124 -2.4761 -2.4338 H 1 UNK 0.0275 58 H11 -3.7587 -1.5721 -0.0227 H 1 UNK 0.0650 59 H12 -2.5569 -3.6832 -1.8055 H 1 UNK 0.0388 60 H13 -3.1885 -3.6132 1.1416 H 1 UNK 0.0237 61 H14 -1.5917 -3.4840 0.4439 H 1 UNK 0.0237 62 H15 -2.4968 -4.9702 0.2852 H 1 UNK 0.0237 63 H16 -7.4458 -7.0709 -0.0524 H 1 UNK 0.0687 64 H17 -6.3485 -6.4662 1.1655 H 1 UNK 0.0687 65 H18 -5.7500 -7.4864 -0.1206 H 1 UNK 0.0687 66 H19 -6.5206 -3.6521 -1.8937 H 1 UNK 0.0378 67 H20 -5.2773 -3.6216 -3.1232 H 1 UNK 0.0378 68 H21 -7.1931 -1.5656 -3.1954 H 1 UNK 0.0353 69 H22 -5.6880 -1.4184 -4.0824 H 1 UNK 0.0353 70 H23 -5.2570 0.7388 -3.0897 H 1 UNK 0.0736 71 H24 -7.8604 0.3676 -1.6115 H 1 UNK 0.0326 72 H25 -6.8058 1.7589 -1.5170 H 1 UNK 0.0326 73 H26 -5.0408 0.3939 -0.5448 H 1 UNK 0.0601 74 H27 -6.3929 -0.4384 1.5118 H 1 UNK 0.0332 75 H28 -7.7729 0.2547 0.6715 H 1 UNK 0.0332 76 H29 -5.3533 1.9134 1.4536 H 1 UNK 0.0572 77 H30 -8.7870 1.1777 0.9504 H 1 UNK 0.0274 78 H31 -9.1638 2.8560 0.6433 H 1 UNK 0.0274 79 H32 -9.2650 2.2210 2.2680 H 1 UNK 0.0274 80 H33 -5.8739 4.0107 2.1504 H 1 UNK 0.0315 81 H34 -7.3283 3.9875 3.1204 H 1 UNK 0.0315 82 H35 -8.6040 5.0508 1.4058 H 1 UNK 0.0343 83 H36 -5.8593 6.2880 1.4085 H 1 UNK 0.0235 84 H37 -7.1072 6.5807 2.5959 H 1 UNK 0.0235 85 H38 -7.3373 7.0948 0.9419 H 1 UNK 0.0235 86 H39 -6.4741 4.0156 -0.4112 H 1 UNK 0.0575 87 H40 -8.8077 5.7319 -1.0342 H 1 UNK 0.0615 88 H41 -6.7791 4.1140 -2.6759 H 1 UNK 0.0619 89 H42 -9.5522 6.6404 -3.3223 H 1 UNK 0.0608 90 H43 -10.4712 5.1596 -3.2416 H 1 UNK 0.0608 91 H44 -8.5776 5.6760 -6.6248 H 1 UNK 0.0658 92 H45 -10.3294 4.5127 -7.5884 H 1 UNK 0.0667 93 H46 -7.4515 1.6300 -6.7110 H 1 UNK 0.0581 94 H47 -9.2104 2.5781 -4.6269 H 1 UNK 0.0489 95 H48 -6.6714 5.6959 -5.3668 H 1 UNK 0.2108 96 H49 -9.6399 3.1762 -9.2888 H 1 UNK 0.0275 97 H50 -9.1554 1.5494 -8.8743 H 1 UNK 0.0275 98 H51 -7.9438 2.7726 -9.1724 H 1 UNK 0.0275 99 H52 -10.4166 2.9371 -5.2016 H 1 UNK 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 65 1 70 14 66 1 71 14 67 1 72 16 68 1 73 16 69 1 74 17 70 1 75 18 71 1 76 18 72 1 77 19 73 1 78 20 74 1 79 20 75 1 80 21 76 1 81 23 77 1 82 23 78 1 83 23 79 1 84 24 80 1 85 24 81 1 86 25 82 1 87 26 83 1 88 26 84 1 89 26 85 1 90 27 86 1 91 28 87 1 92 29 88 1 93 31 89 1 94 31 90 1 95 33 91 1 96 34 92 1 97 36 93 1 98 37 94 1 99 42 95 1 100 43 96 1 101 43 97 1 102 43 98 1 103 44 99 1 @MOLECULE FDBD02133 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3615 1.1942 1.7272 C.3 1 UNK -0.0410 2 C1 -0.3147 -0.3117 1.4607 C.3 1 UNK 0.0548 3 O -1.6297 -0.7834 1.1600 O.3 1 UNK -0.3020 4 P -1.9534 -2.3248 0.8265 P.3 1 UNK 0.3627 5 S -0.6803 -2.9834 -0.3644 S.2 1 UNK 0.0363 6 O1 -1.9143 -3.1876 2.1852 O.3 1 UNK -0.3020 7 C2 -1.8499 -4.6150 2.1992 C.3 1 UNK 0.0548 8 C3 -1.8274 -5.1104 3.6466 C.3 1 UNK -0.0410 9 O2 -3.4163 -2.4345 0.1630 O.2 1 UNK -0.4028 10 C4 -3.6592 -3.6243 -0.4449 C.2 1 UNK 0.2855 11 C5 -4.8997 -3.8487 -1.0701 C.2 1 UNK 0.0157 12 C6 -5.1425 -5.0409 -1.6795 C.2 1 UNK 0.0608 13 C7 -4.1432 -6.0341 -1.6738 C.2 1 UNK 0.4385 14 O3 -4.3426 -7.1099 -2.2158 O.2 1 UNK -0.2117 15 N -2.9652 -5.7880 -1.0661 N.am 1 UNK 0.0214 16 C8 -1.9678 -6.7684 -1.0563 C.ar 1 UNK 0.2368 17 C9 -2.2766 -8.0721 -0.6886 C.ar 1 UNK 0.0119 18 C10 -1.2895 -9.0377 -0.6805 C.ar 1 UNK -0.0555 19 C11 0.0054 -8.7082 -1.0373 C.ar 1 UNK -0.0613 20 C12 0.3162 -7.4114 -1.4038 C.ar 1 UNK -0.0555 21 C13 -0.6672 -6.4421 -1.4196 C.ar 1 UNK 0.0119 22 N1 -2.7351 -4.5527 -0.4497 N.2 1 UNK 0.0434 23 H 0.6231 1.5473 1.9523 H 1 UNK 0.0252 24 H1 -1.0088 1.3897 2.5564 H 1 UNK 0.0252 25 H2 -0.7315 1.6987 0.8592 H 1 UNK 0.0252 26 H3 0.0554 -0.8162 2.3287 H 1 UNK 0.0562 27 H4 0.3326 -0.5072 0.6314 H 1 UNK 0.0562 28 H5 -0.9609 -4.9368 1.6982 H 1 UNK 0.0562 29 H6 -2.7064 -5.0156 1.6984 H 1 UNK 0.0562 30 H7 -0.9709 -4.7098 4.1474 H 1 UNK 0.0252 31 H8 -1.7792 -6.1793 3.6570 H 1 UNK 0.0252 32 H9 -2.7164 -4.7886 4.1476 H 1 UNK 0.0252 33 H10 -5.6224 -3.1121 -1.0665 H 1 UNK 0.0676 34 H11 -6.0489 -5.2157 -2.1409 H 1 UNK 0.0722 35 H12 -3.2426 -8.3186 -0.4218 H 1 UNK 0.0684 36 H13 -1.5183 -10.0064 -0.4079 H 1 UNK 0.0620 37 H14 0.7414 -9.4316 -1.0300 H 1 UNK 0.0618 38 H15 1.2842 -7.1678 -1.6658 H 1 UNK 0.0620 39 H16 -0.4363 -5.4764 -1.7010 H 1 UNK 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 FDBD01893 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6662 0.6979 -0.3776 C.3 1 UNK -0.0560 2 C1 -0.2120 -0.7631 -0.3677 C.3 1 UNK -0.0125 3 C2 0.4614 -1.0788 0.9693 C.3 1 UNK -0.0560 4 C3 -1.4256 -1.6757 -0.5556 C.3 1 UNK -0.0560 5 C4 0.7673 -0.9923 -1.4899 C.ar 1 UNK -0.0382 6 C5 1.3137 -2.2475 -1.6843 C.ar 1 UNK -0.0541 7 C6 2.2122 -2.4611 -2.7133 C.ar 1 UNK -0.0382 8 C7 2.5661 -1.4203 -3.5500 C.ar 1 UNK -0.0155 9 C8 2.0193 -0.1601 -3.3570 C.ar 1 UNK 0.1338 10 C9 1.1141 0.0504 -2.3271 C.ar 1 UNK -0.0155 11 O 2.3663 0.8658 -4.1787 O.3 1 UNK -0.4115 12 C10 1.8118 0.8806 -5.4059 C.2 1 UNK 0.4053 13 O1 0.9684 0.0573 -5.7015 O.2 1 UNK -0.2260 14 N 2.1922 1.8087 -6.3061 N.am 1 UNK -0.2839 15 C11 1.5890 1.8249 -7.6410 C.3 1 UNK 0.0032 16 C12 2.8062 -3.8302 -2.9221 C.3 1 UNK -0.0125 17 C13 1.6860 -4.8361 -3.1943 C.3 1 UNK -0.0560 18 C14 3.7614 -3.7950 -4.1168 C.3 1 UNK -0.0560 19 C15 3.5744 -4.2496 -1.6671 C.3 1 UNK -0.0560 20 H 0.1984 1.3480 -0.2438 H 1 UNK 0.0238 21 H1 -1.1459 0.9229 -1.3301 H 1 UNK 0.0238 22 H2 -1.3745 0.8637 0.4341 H 1 UNK 0.0238 23 H3 -0.2470 -0.9131 1.7810 H 1 UNK 0.0238 24 H4 0.7849 -2.1197 0.9763 H 1 UNK 0.0238 25 H5 1.3260 -0.4287 1.1032 H 1 UNK 0.0238 26 H6 -1.9054 -1.4507 -1.5081 H 1 UNK 0.0238 27 H7 -1.1021 -2.7165 -0.5486 H 1 UNK 0.0238 28 H8 -2.1340 -1.5099 0.2561 H 1 UNK 0.0238 29 H9 1.0385 -3.0623 -1.0311 H 1 UNK 0.0623 30 H10 3.2682 -1.5875 -4.3534 H 1 UNK 0.0657 31 H11 0.6870 1.0307 -2.1749 H 1 UNK 0.0657 32 H12 2.8655 2.4660 -6.0701 H 1 UNK 0.1517 33 H13 0.5125 1.9706 -7.5515 H 1 UNK 0.0427 34 H14 2.0186 2.6395 -8.2241 H 1 UNK 0.0427 35 H15 1.7870 0.8767 -8.1407 H 1 UNK 0.0427 36 H16 1.1387 -4.5373 -4.0883 H 1 UNK 0.0238 37 H17 2.1156 -5.8264 -3.3452 H 1 UNK 0.0238 38 H18 1.0055 -4.8612 -2.3431 H 1 UNK 0.0238 39 H19 4.5595 -3.0784 -3.9229 H 1 UNK 0.0238 40 H20 4.1911 -4.7853 -4.2678 H 1 UNK 0.0238 41 H21 3.2141 -3.4962 -5.0108 H 1 UNK 0.0238 42 H22 2.8939 -4.2747 -0.8160 H 1 UNK 0.0238 43 H23 4.0041 -5.2399 -1.8181 H 1 UNK 0.0238 44 H24 4.3725 -3.5330 -1.4732 H 1 UNK 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 FDBD02112 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6340 1.5796 -0.1376 C.3 1 UNK -0.0495 2 C1 -0.5078 0.0702 -0.3537 C.3 1 UNK 0.0088 3 N -1.8120 -0.5638 -0.1453 N.am 1 UNK -0.3149 4 C2 -1.9424 -1.8981 -0.2829 C.2 1 UNK 0.2234 5 O -0.9800 -2.5741 -0.5793 O.2 1 UNK -0.2749 6 C3 -3.2840 -2.5502 -0.0685 C.3 1 UNK 0.0787 7 S -3.0979 -4.3533 -0.1379 S.3 1 UNK -0.0646 8 P -2.2042 -4.8127 1.7288 P.3 1 UNK 0.2291 9 S1 -2.1086 -6.6625 1.9334 S.2 1 UNK 0.0032 10 O1 -0.7205 -4.1896 1.7814 O.3 1 UNK -0.3267 11 C4 0.3861 -4.7540 1.0752 C.3 1 UNK 0.0441 12 O2 -3.0916 -4.1864 2.9173 O.3 1 UNK -0.3267 13 C5 -4.5169 -4.2809 2.9571 C.3 1 UNK 0.0441 14 H 0.3363 2.0512 -0.2927 H 1 UNK 0.0245 15 H1 -1.3543 1.9890 -0.8459 H 1 UNK 0.0245 16 H2 -0.9740 1.7738 0.8796 H 1 UNK 0.0245 17 H3 -0.1678 -0.1241 -1.3709 H 1 UNK 0.0459 18 H4 0.2125 -0.3393 0.3546 H 1 UNK 0.0459 19 H5 -2.5817 -0.0231 0.0918 H 1 UNK 0.1487 20 H6 -3.6759 -2.2627 0.9071 H 1 UNK 0.0476 21 H7 -3.9742 -2.2259 -0.8473 H 1 UNK 0.0476 22 H8 1.2798 -4.1597 1.2654 H 1 UNK 0.0528 23 H9 0.5506 -5.7766 1.4150 H 1 UNK 0.0528 24 H10 0.1720 -4.7564 0.0064 H 1 UNK 0.0528 25 H11 -4.9340 -3.8710 2.0372 H 1 UNK 0.0528 26 H12 -4.8092 -5.3265 3.0543 H 1 UNK 0.0528 27 H13 -4.8947 -3.7172 3.8101 H 1 UNK 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 FDBD02109 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4193 -0.5169 -1.2495 C.3 1 UNK 0.0365 2 O -0.3713 -1.8836 -0.8350 O.3 1 UNK -0.3812 3 C1 -1.6405 -2.4218 -0.4587 C.3 1 UNK 0.0669 4 C2 -1.4700 -3.8822 -0.0355 C.3 1 UNK 0.0664 5 N -0.6578 -3.9461 1.1821 N.2 1 UNK -0.2518 6 C3 -1.1609 -4.4266 2.2688 C.2 1 UNK 0.1931 7 C4 -0.2920 -4.6048 3.4871 C.3 1 UNK 0.0777 8 S 1.3535 -3.9138 3.1624 S.3 1 UNK -0.0645 9 P 2.4442 -4.4415 4.9021 P.3 1 UNK 0.2291 10 S1 2.3017 -6.2769 5.1916 S.2 1 UNK 0.0032 11 O1 3.9928 -4.0480 4.7046 O.3 1 UNK -0.3267 12 C5 4.8864 -4.7957 3.8773 C.3 1 UNK 0.0441 13 O2 1.8469 -3.6501 6.1706 O.3 1 UNK -0.3267 14 C6 0.4463 -3.5476 6.4350 C.3 1 UNK 0.0441 15 O3 -2.4650 -4.7695 2.3144 O.2 1 UNK -0.4951 16 H 0.5646 -0.1895 -1.5135 H 1 UNK 0.0523 17 H1 -0.7928 0.0859 -0.4483 H 1 UNK 0.0523 18 H2 -1.0656 -0.4238 -2.0972 H 1 UNK 0.0523 19 H3 -2.3117 -2.3675 -1.2903 H 1 UNK 0.0578 20 H4 -2.0389 -1.8578 0.3587 H 1 UNK 0.0578 21 H5 -0.9831 -4.4258 -0.8180 H 1 UNK 0.0532 22 H6 -2.4309 -4.3133 0.1537 H 1 UNK 0.0532 23 H7 -0.2031 -5.6470 3.7124 H 1 UNK 0.0477 24 H8 -0.7346 -4.0967 4.3183 H 1 UNK 0.0477 25 H9 5.8568 -4.3455 3.9025 H 1 UNK 0.0528 26 H10 4.5215 -4.8005 2.8715 H 1 UNK 0.0528 27 H11 4.9500 -5.8009 4.2384 H 1 UNK 0.0528 28 H12 0.2926 -2.9777 7.3275 H 1 UNK 0.0528 29 H13 0.0347 -4.5271 6.5619 H 1 UNK 0.0528 30 H14 -0.0371 -3.0612 5.6136 H 1 UNK 0.0528 31 H15 -3.0053 -4.6587 1.5569 H 1 UNK 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 FDBD02166 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4246 8 C2 -1.0912 -2.5938 -1.5001 C.ar 1 UNK 0.1493 9 C3 -1.3806 -2.5947 -2.8565 C.ar 1 UNK 0.0014 10 C4 -2.6792 -2.7978 -3.2851 C.ar 1 UNK 0.0585 11 C5 -3.6906 -3.0002 -2.3612 C.ar 1 UNK 0.0378 12 C6 -3.4040 -2.9991 -1.0082 C.ar 1 UNK -0.0244 13 C7 -2.1056 -2.8021 -0.5757 C.ar 1 UNK 0.0841 14 Cl -1.7466 -2.8013 1.1227 Cl 1 UNK -0.0797 15 Br -5.4659 -3.2777 -2.9502 Br 1 UNK -0.0487 16 Cl1 -3.0423 -2.7986 -4.9828 Cl 1 UNK -0.0823 17 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 18 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 19 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 20 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 21 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 22 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 23 H6 -0.6271 -2.4439 -3.5454 H 1 UNK 0.0670 24 H7 -4.1598 -3.1454 -0.3209 H 1 UNK 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 FDBD02253 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8576 0.5329 -2.6256 C.3 1 UNK -0.0585 2 C1 3.8602 -0.9863 -2.4446 C.3 1 UNK -0.0143 3 C2 3.0495 -1.7750 -3.4750 C.3 1 UNK -0.0585 4 C3 5.1392 -1.6316 -1.9073 C.3 1 UNK -0.0011 5 C4 6.3000 -0.7221 -1.5968 C.2 1 UNK -0.0499 6 C5 7.4456 -0.8840 -2.2183 C.2 1 UNK 0.1029 7 Cl 7.6226 -2.1457 -3.3975 Cl 1 UNK -0.0708 8 Cl1 8.7828 0.1636 -1.8607 Cl 1 UNK -0.0708 9 C6 3.9014 -1.5273 -1.0140 C.3 1 UNK 0.0689 10 C7 3.9364 -0.5229 0.1090 C.2 1 UNK 0.3129 11 O 3.9315 0.6598 -0.1380 O.2 1 UNK -0.2504 12 O1 3.9729 -0.9423 1.3835 O.3 1 UNK -0.4412 13 C8 4.0052 0.0807 2.4134 C.3 1 UNK 0.2129 14 C9 2.6289 0.4292 2.8021 C.1 1 UNK 0.1123 15 N 1.5668 0.6982 3.1021 N.1 1 UNK -0.1923 16 C10 4.7502 -0.4399 3.6155 C.ar 1 UNK 0.0103 17 C11 4.6564 -1.7757 3.9611 C.ar 1 UNK -0.0538 18 C12 5.3388 -2.2567 5.0630 C.ar 1 UNK -0.0579 19 C13 6.1163 -1.4034 5.8222 C.ar 1 UNK -0.0193 20 C14 6.2121 -0.0629 5.4776 C.ar 1 UNK 0.1288 21 C15 5.5305 0.4161 4.3677 C.ar 1 UNK -0.0116 22 O2 6.9760 0.7784 6.2227 O.3 1 UNK -0.4560 23 C16 6.9550 2.1015 5.9137 C.ar 1 UNK 0.1284 24 C17 6.0098 2.9357 6.4934 C.ar 1 UNK -0.0193 25 C18 5.9906 4.2803 6.1775 C.ar 1 UNK -0.0583 26 C19 6.9118 4.7951 5.2841 C.ar 1 UNK -0.0615 27 C20 7.8544 3.9659 4.7046 C.ar 1 UNK -0.0583 28 C21 7.8822 2.6218 5.0221 C.ar 1 UNK -0.0193 29 H 2.9072 0.8452 -3.0051 H 1 UNK 0.0235 30 H1 4.6262 0.8111 -3.3160 H 1 UNK 0.0235 31 H2 4.0376 1.0048 -1.6823 H 1 UNK 0.0235 32 H3 2.1881 -1.2082 -3.7607 H 1 UNK 0.0235 33 H4 2.7386 -2.7055 -3.0478 H 1 UNK 0.0235 34 H5 3.6548 -1.9629 -4.3371 H 1 UNK 0.0235 35 H6 5.7770 -2.4289 -2.2272 H 1 UNK 0.0357 36 H7 6.1947 0.0279 -0.8958 H 1 UNK 0.0598 37 H8 3.3142 -2.2214 -0.4498 H 1 UNK 0.0425 38 H9 4.5005 0.9509 2.0363 H 1 UNK 0.0948 39 H10 4.0760 -2.4146 3.3954 H 1 UNK 0.0622 40 H11 5.2674 -3.2540 5.3187 H 1 UNK 0.0619 41 H12 6.6253 -1.7628 6.6448 H 1 UNK 0.0654 42 H13 5.6066 1.4111 4.1046 H 1 UNK 0.0658 43 H14 5.3218 2.5519 7.1600 H 1 UNK 0.0654 44 H15 5.2880 4.9012 6.6087 H 1 UNK 0.0619 45 H16 6.8958 5.7999 5.0494 H 1 UNK 0.0618 46 H17 8.5378 4.3515 4.0343 H 1 UNK 0.0619 47 H18 8.5919 2.0052 4.5966 H 1 UNK 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 FDBD01982 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0481 1.3242 0.0063 C.ar 1 UNK -0.0563 2 C1 1.1244 2.0573 -0.0206 C.ar 1 UNK -0.0255 3 C2 2.3470 1.4129 -0.0358 C.ar 1 UNK 0.1383 4 C3 2.3963 0.0144 -0.0234 C.ar 1 UNK 0.1073 5 C4 1.2050 -0.7194 0.0043 C.ar 1 UNK 0.1383 6 C5 -0.0087 -0.0583 0.0188 C.ar 1 UNK -0.0255 7 F 1.2411 -2.0698 0.0161 F 1 UNK -0.2046 8 C6 3.6960 -0.6820 -0.0399 C.2 1 UNK 0.2570 9 O 4.2504 -0.9590 1.0057 O.2 1 UNK -0.2695 10 N 4.2691 -1.0113 -1.2144 N.am 1 UNK -0.2357 11 C7 5.4570 -1.6479 -1.2295 C.2 1 UNK 0.3105 12 O1 6.0115 -1.9249 -0.1838 O.2 1 UNK -0.2521 13 N1 6.0302 -1.9772 -2.4040 N.am 1 UNK -0.2666 14 C8 7.3036 -2.5628 -2.4226 C.ar 1 UNK 0.0732 15 C9 7.7559 -3.2776 -1.3222 C.ar 1 UNK -0.0164 16 C10 9.0118 -3.8551 -1.3419 C.ar 1 UNK 0.0795 17 C11 9.8200 -3.7212 -2.4593 C.ar 1 UNK 0.1627 18 C12 9.3716 -3.0084 -3.5593 C.ar 1 UNK 0.1144 19 C13 8.1128 -2.4333 -3.5453 C.ar 1 UNK 0.1656 20 F1 7.6750 -1.7381 -4.6178 F 1 UNK -0.2019 21 Cl 10.3865 -2.8416 -4.9578 Cl 1 UNK -0.0775 22 F2 11.0472 -4.2861 -2.4760 F 1 UNK -0.2023 23 Cl1 9.5771 -4.7485 0.0350 Cl 1 UNK -0.0805 24 F3 3.4911 2.1310 -0.0630 F 1 UNK -0.2046 25 H -0.9999 1.8343 0.0222 H 1 UNK 0.0619 26 H1 1.0845 3.1366 -0.0302 H 1 UNK 0.0646 27 H2 -0.9291 -0.6230 0.0405 H 1 UNK 0.0646 28 H3 3.8267 -0.7903 -2.0488 H 1 UNK 0.1594 29 H4 5.5615 -1.8090 -3.2364 H 1 UNK 0.1565 30 H5 7.1269 -3.3823 -0.4505 H 1 UNK 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 FDBD01994 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6381 1.3211 0.2280 C.3 1 UNK -0.0438 2 C1 0.2516 -0.1347 0.1814 C.2 1 UNK -0.0764 3 C2 0.0348 -0.7908 1.2944 C.2 1 UNK -0.0847 4 C3 0.2792 -0.1225 2.6228 C.3 1 UNK -0.0308 5 C4 -0.9927 -0.1923 3.4704 C.3 1 UNK -0.0281 6 C5 -0.7483 0.4761 4.7988 C.2 1 UNK -0.0656 7 C6 -1.0829 1.7523 4.9732 C.2 1 UNK 0.0215 8 C7 -0.6975 2.4509 6.2072 C.2 1 UNK 0.3316 9 O 0.0141 1.8972 7.0221 O.2 1 UNK -0.2456 10 O1 -1.1332 3.7060 6.4353 O.3 1 UNK -0.4649 11 C8 -0.7130 4.3345 7.6749 C.3 1 UNK 0.0820 12 C9 -0.1251 -0.3008 5.9298 C.3 1 UNK -0.0433 13 C10 0.1144 -0.8359 -1.1455 C.3 1 UNK -0.0296 14 C11 -1.2890 -0.5966 -1.7060 C.3 1 UNK -0.0202 15 C12 -1.4283 -1.3084 -3.0532 C.3 1 UNK 0.0881 16 C13 -2.7360 -1.1233 -3.8255 C.3 1 UNK 0.0904 17 C14 -3.8154 -0.2389 -3.1981 C.3 1 UNK -0.0336 18 C15 -2.6643 -1.1002 -5.3536 C.3 1 UNK -0.0336 19 O2 -2.4051 -2.3460 -3.1602 O.3 1 UNK -0.3653 20 H 0.6862 1.6449 1.2467 H 1 UNK 0.0274 21 H1 -0.0923 1.9010 -0.2965 H 1 UNK 0.0274 22 H2 1.5948 1.4511 -0.2331 H 1 UNK 0.0274 23 H3 -0.3033 -1.7653 1.2615 H 1 UNK 0.0572 24 H4 0.5458 0.9014 2.4633 H 1 UNK 0.0310 25 H5 1.0756 -0.6231 3.1328 H 1 UNK 0.0310 26 H6 -1.2592 -1.2162 3.6300 H 1 UNK 0.0313 27 H7 -1.7891 0.3082 2.9604 H 1 UNK 0.0313 28 H8 -1.6130 2.2513 4.2418 H 1 UNK 0.0688 29 H9 -1.1245 5.3206 7.7322 H 1 UNK 0.0661 30 H10 0.3551 4.3916 7.7016 H 1 UNK 0.0661 31 H11 -1.0600 3.7545 8.5044 H 1 UNK 0.0661 32 H12 0.0744 -1.3015 5.6077 H 1 UNK 0.0274 33 H13 -0.7978 -0.3213 6.7616 H 1 UNK 0.0274 34 H14 0.7906 0.1688 6.2231 H 1 UNK 0.0274 35 H15 0.2709 -1.8859 -1.0119 H 1 UNK 0.0311 36 H16 0.8420 -0.4511 -1.8292 H 1 UNK 0.0311 37 H17 -1.4455 0.4534 -1.8395 H 1 UNK 0.0294 38 H18 -2.0165 -0.9815 -1.0223 H 1 UNK 0.0294 39 H19 -0.3854 -1.2076 -3.2700 H 1 UNK 0.0625 40 H20 -3.9555 0.6344 -3.8003 H 1 UNK 0.0258 41 H21 -3.5112 0.0514 -2.2142 H 1 UNK 0.0258 42 H22 -4.7344 -0.7840 -3.1410 H 1 UNK 0.0258 43 H23 -2.9363 -0.1282 -5.7088 H 1 UNK 0.0258 44 H24 -3.3393 -1.8278 -5.7534 H 1 UNK 0.0258 45 H25 -1.6671 -1.3284 -5.6674 H 1 UNK 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 FDBD02165 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.0520 0.3428 -1.3878 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4261 8 C2 -1.0898 -2.5935 -1.4996 C.ar 1 UNK 0.1298 9 C3 -2.1431 -2.4852 -0.5994 C.ar 1 UNK -0.0174 10 C4 -3.4378 -2.6860 -1.0237 C.ar 1 UNK -0.0311 11 C5 -3.6919 -2.9989 -2.3630 C.ar 1 UNK 0.0864 12 C6 -2.6286 -3.1063 -3.2653 C.ar 1 UNK -0.0311 13 C7 -1.3376 -2.8990 -2.8326 C.ar 1 UNK -0.0174 14 N -4.9736 -3.1992 -2.7882 N.2 1 UNK -0.1493 15 N1 -5.2056 -3.4877 -4.0239 N.2 1 UNK -0.1493 16 C8 -6.4888 -3.6883 -4.4496 C.ar 1 UNK 0.0863 17 C9 -7.5525 -3.5759 -3.5498 C.ar 1 UNK -0.0332 18 C10 -8.8445 -3.7790 -3.9859 C.ar 1 UNK -0.0413 19 C11 -9.0897 -4.0943 -5.3124 C.ar 1 UNK 0.0411 20 C12 -8.0401 -4.2072 -6.2094 C.ar 1 UNK -0.0413 21 C13 -6.7437 -4.0010 -5.7878 C.ar 1 UNK -0.0332 22 Cl -10.7195 -4.3495 -5.8529 Cl 1 UNK -0.0835 23 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 24 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 25 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 26 H3 4.0882 0.1460 -1.2074 H 1 UNK 0.0529 27 H4 2.7391 1.1773 -0.7958 H 1 UNK 0.0529 28 H5 2.9065 0.5661 -2.4241 H 1 UNK 0.0529 29 H6 -1.9547 -2.2539 0.3886 H 1 UNK 0.0655 30 H7 -4.2193 -2.6057 -0.3545 H 1 UNK 0.0640 31 H8 -2.8111 -3.3405 -4.2537 H 1 UNK 0.0640 32 H9 -0.5530 -2.9706 -3.4992 H 1 UNK 0.0655 33 H10 -7.3711 -3.3414 -2.5613 H 1 UNK 0.0640 34 H11 -9.6308 -3.6960 -3.3226 H 1 UNK 0.0633 35 H12 -8.2290 -4.4462 -7.1954 H 1 UNK 0.0633 36 H13 -5.9633 -4.0774 -6.4588 H 1 UNK 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 FDBD02223 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0791 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.4890 3 C1 0.6261 -0.6187 1.0420 C.ar 1 UNK 0.1936 4 C2 1.2020 0.1366 2.0507 C.ar 1 UNK -0.0133 5 C3 1.8361 -0.4898 3.1075 C.ar 1 UNK -0.0579 6 C4 1.8976 -1.8702 3.1620 C.ar 1 UNK -0.0552 7 C5 1.3259 -2.6309 2.1601 C.ar 1 UNK 0.0158 8 C6 0.6831 -2.0096 1.0989 C.ar 1 UNK 0.2815 9 N 0.1021 -2.7787 0.0818 N.am 1 UNK 0.0642 10 C7 0.7145 -3.7242 -0.6624 C.2 1 UNK 0.6340 11 O1 1.8785 -4.0690 -0.5743 O.2 1 UNK -0.1751 12 O2 -0.1985 -4.2148 -1.5181 O.3 1 UNK -0.3169 13 C8 -1.3719 -3.5836 -1.3129 C.2 1 UNK 0.4607 14 N1 -1.2295 -2.7190 -0.3553 N.2 1 UNK 0.0896 15 O3 -2.5193 -3.8184 -1.9945 O.2 1 UNK -0.4491 16 C9 -3.6618 -3.0422 -1.6283 C.3 1 UNK 0.0836 17 H -0.5348 1.7793 -0.8570 H 1 UNK 0.0660 18 H1 0.9865 1.7952 0.0024 H 1 UNK 0.0660 19 H2 -0.5182 1.7698 0.8902 H 1 UNK 0.0660 20 H3 1.1576 1.1670 2.0132 H 1 UNK 0.0656 21 H4 2.2648 0.0744 3.8578 H 1 UNK 0.0619 22 H5 2.3717 -2.3334 3.9530 H 1 UNK 0.0620 23 H6 1.3770 -3.6608 2.2011 H 1 UNK 0.0685 24 H7 -4.4947 -3.3238 -2.2381 H 1 UNK 0.0662 25 H8 -3.4487 -2.0037 -1.7731 H 1 UNK 0.0662 26 H9 -3.8975 -3.2179 -0.5995 H 1 UNK 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 FDBD01940 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK 0.1805 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK -0.0870 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK -0.0870 4 Cl2 -0.8944 2.3960 -1.4488 Cl 1 UNK -0.0870 5 H -0.5233 2.1437 0.8922 H 1 UNK 0.0806 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01886 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2494 1.3931 -0.0184 C.3 1 UNK -0.0418 2 C1 -0.0704 -0.1250 0.0458 C.3 1 UNK 0.0946 3 C2 -1.4287 -0.8216 0.1497 C.3 1 UNK -0.0418 4 C3 0.6945 -0.6215 -1.1588 C.2 1 UNK 0.2370 5 O 0.2900 -0.4913 -2.2946 O.2 1 UNK -0.2737 6 N 1.8426 -1.2096 -0.8692 N.am 1 UNK -0.2501 7 C4 2.6849 -1.7370 -1.9456 C.3 1 UNK 0.0102 8 C5 2.2483 -1.3271 0.4380 C.2 1 UNK 0.2028 9 N1 3.3496 -1.8803 0.8558 N.2 1 UNK -0.0500 10 O1 4.0854 -2.4445 0.0660 O.3 1 UNK -0.2968 11 C6 5.2075 -2.9952 0.5631 C.2 1 UNK 0.4258 12 O2 5.4482 -2.9162 1.7518 O.2 1 UNK -0.2241 13 N2 6.0650 -3.6345 -0.2570 N.am 1 UNK -0.2824 14 C7 7.2871 -4.2342 0.2844 C.3 1 UNK 0.0033 15 S 0.9966 -0.5864 1.4509 S.3 1 UNK -0.0712 16 H 0.7257 1.8701 -0.1167 H 1 UNK 0.0248 17 H1 -0.8679 1.6500 -0.8785 H 1 UNK 0.0248 18 H2 -0.7336 1.7408 0.8941 H 1 UNK 0.0248 19 H3 -2.0275 -0.5832 -0.7293 H 1 UNK 0.0248 20 H4 -1.2805 -1.9000 0.2068 H 1 UNK 0.0248 21 H5 -1.9456 -0.4780 1.0457 H 1 UNK 0.0248 22 H6 2.2276 -1.5109 -2.9088 H 1 UNK 0.0433 23 H7 3.6711 -1.2757 -1.8944 H 1 UNK 0.0433 24 H8 2.7827 -2.8169 -1.8344 H 1 UNK 0.0433 25 H9 5.8729 -3.6975 -1.2057 H 1 UNK 0.1517 26 H10 7.8963 -3.4597 0.7503 H 1 UNK 0.0427 27 H11 7.0241 -4.9862 1.0283 H 1 UNK 0.0427 28 H12 7.8501 -4.7029 -0.5227 H 1 UNK 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 FDBD01917 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.5873 1.6233 -0.4225 C.3 1 UNK -0.0379 2 C1 -1.1290 0.2249 -0.0975 C.ar 1 UNK -0.0289 3 C2 -0.8772 -0.6742 -1.1154 C.ar 1 UNK -0.0503 4 C3 -0.4566 -1.9574 -0.8180 C.ar 1 UNK 0.0072 5 C4 -0.2862 -2.3449 0.4987 C.ar 1 UNK -0.0532 6 C5 -0.5357 -1.4508 1.5209 C.ar 1 UNK -0.0399 7 C6 -0.9538 -0.1593 1.2255 C.ar 1 UNK 0.0366 8 N -1.2069 0.7487 2.2582 N.am 1 UNK -0.2813 9 C7 -1.6985 0.3115 3.4345 C.2 1 UNK 0.2490 10 O -2.0015 -0.8578 3.5696 O.2 1 UNK -0.2698 11 C8 -1.8694 1.2547 4.5609 C.ar 1 UNK 0.0505 12 C9 -1.5291 2.5958 4.4088 C.ar 1 UNK -0.0488 13 C10 -1.6897 3.4743 5.4640 C.ar 1 UNK -0.0596 14 C11 -2.1883 3.0305 6.6753 C.ar 1 UNK -0.0426 15 C12 -2.5322 1.7009 6.8459 C.ar 1 UNK 0.0538 16 C13 -2.3824 0.8025 5.7911 C.ar 1 UNK 0.0671 17 C14 -2.7485 -0.6191 5.9670 C.2 1 UNK 0.2474 18 O1 -3.8789 -0.9908 5.7189 O.2 1 UNK -0.2701 19 N1 -1.8288 -1.5029 6.4024 N.am 1 UNK -0.2937 20 C15 -2.1916 -2.9116 6.5767 C.3 1 UNK 0.1158 21 C16 -3.3249 -3.0237 7.5985 C.3 1 UNK -0.0306 22 C17 -2.6538 -3.4887 5.2372 C.3 1 UNK -0.0306 23 C18 -1.0212 -3.6638 7.0574 C.1 1 UNK 0.0878 24 N2 -0.1180 -4.2443 7.4285 N.1 1 UNK -0.1943 25 Cl -3.1566 1.1540 8.3706 Cl 1 UNK -0.0827 26 C19 -0.1837 -2.9360 -1.9311 C.3 1 UNK 0.3230 27 C20 1.0437 -2.4794 -2.7222 C.3 1 UNK 0.4362 28 F 2.1721 -2.5188 -1.8961 F 1 UNK -0.1666 29 F1 1.2365 -3.3301 -3.8159 F 1 UNK -0.1666 30 F2 0.8448 -1.1717 -3.1779 F 1 UNK -0.1666 31 C21 0.0781 -4.3222 -1.3386 C.3 1 UNK 0.4362 32 F3 -1.0118 -4.7055 -0.5497 F 1 UNK -0.1666 33 F4 0.2522 -5.2466 -2.3742 F 1 UNK -0.1666 34 F5 1.2331 -4.2818 -0.5504 F 1 UNK -0.1666 35 F6 -1.2921 -2.9946 -2.7827 F 1 UNK -0.2177 36 H -0.7193 2.2720 -0.5400 H 1 UNK 0.0278 37 H1 -2.1602 1.6115 -1.3498 H 1 UNK 0.0278 38 H2 -2.2139 1.9976 0.3870 H 1 UNK 0.0278 39 H3 -1.0093 -0.3748 -2.1446 H 1 UNK 0.0625 40 H4 0.0421 -3.3480 0.7276 H 1 UNK 0.0622 41 H5 -0.4025 -1.7540 2.5489 H 1 UNK 0.0636 42 H6 -1.0287 1.6933 2.1280 H 1 UNK 0.1551 43 H7 -1.1391 2.9501 3.4661 H 1 UNK 0.0625 44 H8 -1.4237 4.5139 5.3419 H 1 UNK 0.0618 45 H9 -2.3096 3.7255 7.4930 H 1 UNK 0.0632 46 H10 -0.9268 -1.2064 6.6003 H 1 UNK 0.1505 47 H11 -4.1915 -2.4667 7.2425 H 1 UNK 0.0260 48 H12 -3.5948 -4.0717 7.7282 H 1 UNK 0.0260 49 H13 -2.9956 -2.6125 8.5528 H 1 UNK 0.0260 50 H14 -1.8465 -3.4088 4.5092 H 1 UNK 0.0260 51 H15 -2.9237 -4.5368 5.3669 H 1 UNK 0.0260 52 H16 -3.5204 -2.9317 4.8812 H 1 UNK 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 FDBD02042 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8441 -0.6935 1.3109 C.ar 1 UNK -0.0565 2 C1 2.1864 -0.3834 1.4224 C.ar 1 UNK -0.0431 3 C2 2.8561 0.1841 0.3531 C.ar 1 UNK 0.0410 4 C3 2.1817 0.4408 -0.8274 C.ar 1 UNK -0.0431 5 C4 0.8394 0.1303 -0.9377 C.ar 1 UNK -0.0565 6 C5 0.1707 -0.4366 0.1312 C.ar 1 UNK -0.0373 7 C6 -1.2928 -0.7750 0.0102 C.3 1 UNK 0.0391 8 C7 -1.9674 -0.5702 1.3422 C.ar 1 UNK -0.0373 9 C8 -1.7287 0.5820 2.0677 C.ar 1 UNK -0.0565 10 C9 -2.3471 0.7704 3.2893 C.ar 1 UNK -0.0431 11 C10 -3.2056 -0.1942 3.7858 C.ar 1 UNK 0.0410 12 C11 -3.4446 -1.3470 3.0590 C.ar 1 UNK -0.0431 13 C12 -2.8293 -1.5321 1.8353 C.ar 1 UNK -0.0565 14 Cl -3.9824 0.0414 5.3204 Cl 1 UNK -0.0835 15 C13 -1.9417 0.1343 -1.0353 C.3 1 UNK 0.1185 16 Cl1 -3.6698 -0.3336 -1.2490 Cl 1 UNK -0.1036 17 Cl2 -1.8469 1.8481 -0.4832 Cl 1 UNK -0.1036 18 Cl3 4.5419 0.5743 0.4926 Cl 1 UNK -0.0835 19 H 0.3445 -1.1169 2.1085 H 1 UNK 0.0621 20 H1 2.6890 -0.5752 2.3031 H 1 UNK 0.0632 21 H2 2.6808 0.8640 -1.6254 H 1 UNK 0.0632 22 H3 0.3363 0.3217 -1.8182 H 1 UNK 0.0621 23 H4 -1.3992 -1.7964 -0.2902 H 1 UNK 0.0423 24 H5 -1.0886 1.3017 1.6971 H 1 UNK 0.0621 25 H6 -2.1685 1.6305 3.8310 H 1 UNK 0.0632 26 H7 -4.0821 -2.0685 3.4305 H 1 UNK 0.0632 27 H8 -3.0133 -2.3885 1.2896 H 1 UNK 0.0621 28 H9 -1.4262 0.0308 -1.9672 H 1 UNK 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 FDBD01845 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0157 1.3058 0.0092 C.2 1 UNK -0.1018 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK -0.0805 3 C2 1.3172 -0.7397 -0.0145 C.3 1 UNK 0.0240 4 S 1.5068 -1.6740 1.5288 S.3 1 UNK -0.0569 5 S1 0.1099 -3.1626 1.3413 S.O 1 UNK 0.0854 6 O 0.6080 -3.9336 0.2566 O.2 1 UNK -0.2456 7 C3 0.2995 -4.0969 2.8846 C.3 1 UNK 0.0514 8 C4 -0.6759 -5.2455 2.8995 C.2 1 UNK -0.0782 9 C5 -0.2354 -6.4792 2.8865 C.2 1 UNK -0.1018 10 H -0.9163 1.8096 0.0205 H 1 UNK 0.0532 11 H1 0.8709 1.8339 0.0036 H 1 UNK 0.0532 12 H2 -0.8845 -0.5322 0.0076 H 1 UNK 0.0575 13 H3 2.1182 -0.0363 -0.1063 H 1 UNK 0.0428 14 H4 1.3381 -1.4144 -0.8447 H 1 UNK 0.0428 15 H5 0.1055 -3.4534 3.7172 H 1 UNK 0.0452 16 H6 1.2979 -4.4759 2.9517 H 1 UNK 0.0452 17 H7 -1.6909 -5.0602 2.9199 H 1 UNK 0.0575 18 H8 0.7796 -6.6645 2.8661 H 1 UNK 0.0532 19 H9 -0.9034 -7.2658 2.8967 H 1 UNK 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 FDBD02116 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8146 1.6678 0.4205 C.3 1 UNK -0.0411 2 C1 -0.4451 0.1852 0.3414 C.3 1 UNK 0.0525 3 O -1.6002 -0.5750 -0.0192 O.3 1 UNK -0.3236 4 P -1.6203 -2.1848 -0.0363 P.3 1 UNK 0.2296 5 S -0.7979 -2.8327 1.5053 S.2 1 UNK 0.0032 6 O1 -3.1440 -2.7020 -0.0895 O.3 1 UNK -0.3236 7 C2 -3.5183 -4.0513 0.1952 C.3 1 UNK 0.0525 8 C3 -5.0344 -4.2009 0.0533 C.3 1 UNK -0.0411 9 S1 -0.5758 -2.8864 -1.7425 S.3 1 UNK -0.0646 10 C4 1.1379 -2.3998 -1.4006 C.3 1 UNK 0.0787 11 C5 1.7350 -3.3420 -0.3873 C.2 1 UNK 0.2236 12 O2 1.0699 -4.2521 0.0602 O.2 1 UNK -0.2749 13 N 3.0080 -3.1732 0.0217 N.am 1 UNK -0.3123 14 C6 3.5885 -4.0891 1.0068 C.3 1 UNK 0.0175 15 C7 4.1367 -5.3259 0.2923 C.3 1 UNK -0.0469 16 C8 4.7246 -3.3845 1.7509 C.3 1 UNK -0.0469 17 H 0.0664 2.2476 0.6955 H 1 UNK 0.0252 18 H1 -1.1819 2.0030 -0.5495 H 1 UNK 0.0252 19 H2 -1.5916 1.8090 1.1718 H 1 UNK 0.0252 20 H3 0.3318 0.0439 -0.4100 H 1 UNK 0.0561 21 H4 -0.0778 -0.1500 1.3113 H 1 UNK 0.0561 22 H5 -3.0200 -4.7220 -0.5047 H 1 UNK 0.0561 23 H6 -3.2221 -4.3034 1.2135 H 1 UNK 0.0561 24 H7 -5.5327 -3.5301 0.7532 H 1 UNK 0.0252 25 H8 -5.3306 -3.9488 -0.9650 H 1 UNK 0.0252 26 H9 -5.3199 -5.2301 0.2705 H 1 UNK 0.0252 27 H10 1.7183 -2.4420 -2.3223 H 1 UNK 0.0476 28 H11 1.1553 -1.3837 -1.0065 H 1 UNK 0.0476 29 H12 3.5400 -2.4452 -0.3362 H 1 UNK 0.1490 30 H13 2.8204 -4.3913 1.7187 H 1 UNK 0.0493 31 H14 4.9048 -5.0236 -0.4196 H 1 UNK 0.0247 32 H15 4.5686 -6.0073 1.0252 H 1 UNK 0.0247 33 H16 3.3273 -5.8279 -0.2379 H 1 UNK 0.0247 34 H17 4.3340 -2.5033 2.2600 H 1 UNK 0.0247 35 H18 5.1565 -4.0659 2.4839 H 1 UNK 0.0247 36 H19 5.4927 -3.0822 1.0390 H 1 UNK 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 FDBD02138 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5907 1.4778 1.0790 C.3 1 UNK 0.0441 2 O 5.4489 0.7847 2.3206 O.3 1 UNK -0.3266 3 P 4.3401 -0.3564 2.5662 P.3 1 UNK 0.2343 4 S 4.8515 -1.9187 1.6883 S.2 1 UNK 0.0033 5 O1 4.2085 -0.6462 4.1444 O.3 1 UNK -0.3266 6 C1 3.5523 -1.8009 4.6717 C.3 1 UNK 0.0441 7 S1 2.4714 0.2997 1.8100 S.3 1 UNK -0.0016 8 C2 2.2341 1.8964 2.6376 C.3 1 UNK 0.2292 9 N 1.8440 1.6707 4.0315 N.am 1 UNK 0.0095 10 C3 0.5473 1.4341 4.3409 C.2 1 UNK 0.4438 11 O2 -0.3131 1.4033 3.4803 O.2 1 UNK -0.2114 12 C4 0.2193 1.2153 5.7580 C.ar 1 UNK 0.1187 13 C5 -1.0859 0.9639 6.1771 C.ar 1 UNK -0.0426 14 C6 -1.3436 0.7648 7.5156 C.ar 1 UNK -0.0608 15 C7 -0.3146 0.8129 8.4471 C.ar 1 UNK -0.0597 16 C8 0.9811 1.0597 8.0540 C.ar 1 UNK -0.0334 17 C9 1.2681 1.2649 6.7019 C.ar 1 UNK 0.1085 18 N1 2.5331 1.5109 6.2790 N.2 1 UNK -0.0904 19 N2 2.8116 1.6942 5.0395 N.2 1 UNK 0.1139 20 H 6.3895 2.1856 1.1549 H 1 UNK 0.0528 21 H1 4.6799 1.9910 0.8510 H 1 UNK 0.0528 22 H2 5.8088 0.7758 0.3015 H 1 UNK 0.0528 23 H3 3.5911 -1.7762 5.7407 H 1 UNK 0.0528 24 H4 4.0432 -2.6831 4.3173 H 1 UNK 0.0528 25 H5 2.5312 -1.8081 4.3519 H 1 UNK 0.0528 26 H6 1.4654 2.4470 2.1368 H 1 UNK 0.1181 27 H7 3.1478 2.4525 2.6085 H 1 UNK 0.1181 28 H8 -1.8543 0.9271 5.4892 H 1 UNK 0.0627 29 H9 -2.3091 0.5784 7.8287 H 1 UNK 0.0618 30 H10 -0.5241 0.6617 9.4462 H 1 UNK 0.0618 31 H11 1.7377 1.0931 8.7550 H 1 UNK 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 FDBD02277 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0502 -0.2598 3.0961 C.3 1 UNK -0.0440 2 C1 2.0841 -1.5740 2.3595 C.2 1 UNK -0.0793 3 C2 2.5587 -1.6291 1.1397 C.2 1 UNK -0.0809 4 C3 2.9552 -0.3616 0.4275 C.3 1 UNK -0.0033 5 C4 3.5746 -0.4978 -0.9649 C.3 1 UNK 0.0688 6 C5 3.7415 -1.8892 -1.5191 C.2 1 UNK 0.3116 7 O 3.0944 -2.2393 -2.4775 O.2 1 UNK -0.2505 8 O1 4.6091 -2.7395 -0.9481 O.3 1 UNK -0.4597 9 C6 4.7178 -4.0632 -1.5348 C.3 1 UNK 0.1175 10 C7 5.7318 -4.8713 -0.7669 C.ar 1 UNK -0.0103 11 C8 7.0628 -4.8438 -1.1391 C.ar 1 UNK -0.0550 12 C9 7.9930 -5.5850 -0.4347 C.ar 1 UNK -0.0560 13 C10 7.5922 -6.3535 0.6422 C.ar 1 UNK -0.0219 14 C11 6.2613 -6.3803 1.0150 C.ar 1 UNK -0.0560 15 C12 5.3319 -5.6357 0.3132 C.ar 1 UNK -0.0550 16 C13 8.6061 -7.1624 1.4096 C.3 1 UNK 0.0723 17 O2 9.1367 -6.3730 2.4761 O.3 1 UNK -0.3784 18 C14 10.1127 -7.0501 3.2704 C.3 1 UNK 0.0369 19 C15 2.1486 0.0349 -0.8107 C.3 1 UNK -0.0144 20 C16 1.0013 -0.8858 -1.2311 C.3 1 UNK -0.0585 21 C17 1.9216 1.5277 -1.0578 C.3 1 UNK -0.0585 22 C18 1.5720 -2.8249 3.0259 C.3 1 UNK -0.0440 23 H 2.4511 0.5101 2.4705 H 1 UNK 0.0274 24 H1 2.6361 -0.3357 3.9882 H 1 UNK 0.0274 25 H2 1.0393 -0.0207 3.3526 H 1 UNK 0.0274 26 H3 2.6610 -2.5405 0.6665 H 1 UNK 0.0575 27 H4 3.2363 0.1277 1.3366 H 1 UNK 0.0356 28 H5 4.4687 -0.1433 -1.4338 H 1 UNK 0.0425 29 H6 5.0291 -3.9767 -2.5548 H 1 UNK 0.0749 30 H7 3.7666 -4.5513 -1.4924 H 1 UNK 0.0749 31 H8 7.3620 -4.2699 -1.9429 H 1 UNK 0.0621 32 H9 8.9866 -5.5646 -0.7128 H 1 UNK 0.0621 33 H10 5.9616 -6.9562 1.8172 H 1 UNK 0.0621 34 H11 4.3394 -5.6505 0.5956 H 1 UNK 0.0621 35 H12 9.3992 -7.4550 0.7537 H 1 UNK 0.0610 36 H13 8.1355 -8.0352 1.8118 H 1 UNK 0.0610 37 H14 10.4596 -6.3963 4.0431 H 1 UNK 0.0524 38 H15 10.9365 -7.3404 2.6523 H 1 UNK 0.0524 39 H16 9.6728 -7.9206 3.7105 H 1 UNK 0.0524 40 H17 1.2616 -1.9011 -1.0159 H 1 UNK 0.0235 41 H18 0.8237 -0.7779 -2.2807 H 1 UNK 0.0235 42 H19 0.1162 -0.6223 -0.6907 H 1 UNK 0.0235 43 H20 2.7789 2.0778 -0.7302 H 1 UNK 0.0235 44 H21 1.0598 1.8524 -0.5130 H 1 UNK 0.0235 45 H22 1.7673 1.6968 -2.1030 H 1 UNK 0.0235 46 H23 1.2267 -2.5886 4.0107 H 1 UNK 0.0274 47 H24 2.3613 -3.5447 3.0878 H 1 UNK 0.0274 48 H25 0.7644 -3.2296 2.4523 H 1 UNK 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 FDBD02064 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3968 -1.5287 3.6594 C.3 1 UNK 0.0489 2 O 0.6990 -1.5847 2.4136 O.3 1 UNK -0.2803 3 P -0.5239 -2.5950 2.1382 P.3 1 UNK 0.5327 4 O1 -0.0911 -3.9820 2.4199 O.2 1 UNK -0.2153 5 O2 -1.7609 -2.2139 3.0957 O.3 1 UNK -0.2803 6 C1 -2.4050 -0.9387 3.0647 C.3 1 UNK 0.0489 7 O3 -0.9808 -2.4775 0.5989 O.2 1 UNK -0.4023 8 C2 -1.9386 -3.3717 0.2366 C.2 1 UNK 0.1516 9 C3 -3.1514 -2.9443 -0.1114 C.2 1 UNK 0.0474 10 Cl -3.4649 -1.2427 -0.2519 Cl 1 UNK -0.0882 11 C4 -1.6339 -4.8197 0.2288 C.ar 1 UNK 0.0364 12 C5 -2.4045 -5.7016 0.9870 C.ar 1 UNK -0.0483 13 C6 -2.1161 -7.0504 0.9761 C.ar 1 UNK -0.0426 14 C7 -1.0637 -7.5305 0.2146 C.ar 1 UNK 0.0424 15 C8 -0.2947 -6.6612 -0.5396 C.ar 1 UNK -0.0243 16 C9 -0.5778 -5.3094 -0.5416 C.ar 1 UNK 0.0530 17 Cl1 0.3872 -4.2198 -1.4877 Cl 1 UNK -0.0828 18 Cl2 -0.7071 -9.2295 0.2063 Cl 1 UNK -0.0835 19 H 2.1647 -0.7856 3.6050 H 1 UNK 0.0530 20 H1 1.8370 -2.4821 3.8648 H 1 UNK 0.0530 21 H2 0.7112 -1.2765 4.4412 H 1 UNK 0.0530 22 H3 -3.1946 -0.9203 3.7865 H 1 UNK 0.0530 23 H4 -2.8095 -0.7671 2.0891 H 1 UNK 0.0530 24 H5 -1.6931 -0.1739 3.2953 H 1 UNK 0.0530 25 H6 -3.9046 -3.6248 -0.2975 H 1 UNK 0.0783 26 H7 -3.1890 -5.3454 1.5551 H 1 UNK 0.0625 27 H8 -2.6858 -7.7033 1.5367 H 1 UNK 0.0632 28 H9 0.4915 -7.0237 -1.1013 H 1 UNK 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 FDBD01995 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8615 1.2213 -0.4040 C.3 1 UNK -0.0397 2 C1 -0.1930 -0.1207 -0.2520 C.ar 1 UNK -0.0495 3 C2 0.5533 -0.6421 -1.2938 C.ar 1 UNK -0.0559 4 C3 1.1706 -1.8734 -1.1623 C.ar 1 UNK -0.0495 5 C4 1.9815 -2.4335 -2.3023 C.3 1 UNK -0.0397 6 C5 1.0458 -2.5892 0.0104 C.ar 1 UNK -0.0466 7 C6 0.2944 -2.0689 1.0653 C.ar 1 UNK 0.0389 8 C7 -0.3218 -0.8241 0.9278 C.ar 1 UNK -0.0466 9 C8 0.1559 -2.8308 2.3248 C.2 1 UNK 0.2632 10 O 0.0771 -4.0434 2.2960 O.2 1 UNK -0.2684 11 N 0.1171 -2.1808 3.5048 N.am 1 UNK -0.2108 12 C9 -0.1360 -2.9232 4.7421 C.3 1 UNK 0.0482 13 C10 0.9555 -3.9775 4.9366 C.3 1 UNK -0.0423 14 C11 -0.1283 -1.9563 5.9278 C.3 1 UNK -0.0423 15 C12 -1.4998 -3.6113 4.6541 C.3 1 UNK -0.0423 16 N1 0.3188 -0.7950 3.5482 N.am 1 UNK -0.2270 17 C13 -0.7221 0.0307 3.7747 C.2 1 UNK 0.2606 18 O1 -1.8361 -0.4270 3.9414 O.2 1 UNK -0.2686 19 C14 -0.5096 1.4906 3.8204 C.ar 1 UNK 0.0415 20 C15 0.7411 2.0284 3.5045 C.ar 1 UNK -0.0459 21 C16 0.9314 3.3894 3.5508 C.ar 1 UNK -0.0189 22 C17 -0.1162 4.2368 3.9101 C.ar 1 UNK 0.1239 23 C18 -1.3591 3.7066 4.2220 C.ar 1 UNK -0.0020 24 C19 -2.5163 4.5928 4.6084 C.3 1 UNK -0.0209 25 C20 -1.9952 5.9734 5.0150 C.3 1 UNK -0.0145 26 C21 -1.0072 6.4501 3.9427 C.3 1 UNK 0.0899 27 O2 0.1196 5.5727 3.9468 O.3 1 UNK -0.4917 28 C22 -1.5582 2.3411 4.1737 C.ar 1 UNK -0.0317 29 C23 -2.9087 1.7664 4.5158 C.3 1 UNK -0.0386 30 H -1.3900 1.4604 0.4951 H 1 UNK 0.0278 31 H1 -1.5489 1.1866 -1.2233 H 1 UNK 0.0278 32 H2 -0.1203 1.9698 -0.5918 H 1 UNK 0.0278 33 H3 0.6500 -0.1103 -2.1729 H 1 UNK 0.0623 34 H4 1.9662 -1.7463 -3.1223 H 1 UNK 0.0278 35 H5 1.5628 -3.3681 -2.6124 H 1 UNK 0.0278 36 H6 2.9912 -2.5838 -1.9817 H 1 UNK 0.0278 37 H7 1.5070 -3.5073 0.1075 H 1 UNK 0.0628 38 H8 -0.8725 -0.4308 1.7069 H 1 UNK 0.0628 39 H9 1.9092 -3.4963 4.9981 H 1 UNK 0.0251 40 H10 0.9500 -4.6537 4.1074 H 1 UNK 0.0251 41 H11 0.7706 -4.5198 5.8403 H 1 UNK 0.0251 42 H12 0.8254 -1.4751 5.9894 H 1 UNK 0.0251 43 H13 -0.3132 -2.4986 6.8315 H 1 UNK 0.0251 44 H14 -0.8917 -1.2190 5.7918 H 1 UNK 0.0251 45 H15 -1.5053 -4.2875 3.8249 H 1 UNK 0.0251 46 H16 -2.2632 -2.8740 4.5181 H 1 UNK 0.0251 47 H17 -1.6847 -4.1536 5.5578 H 1 UNK 0.0251 48 H18 1.2208 -0.4244 3.4133 H 1 UNK 0.1734 49 H19 1.5196 1.4058 3.2373 H 1 UNK 0.0626 50 H20 1.8552 3.7862 3.3182 H 1 UNK 0.0654 51 H21 -3.0410 4.1541 5.4313 H 1 UNK 0.0315 52 H22 -3.1782 4.6954 3.7740 H 1 UNK 0.0315 53 H23 -1.4992 5.9088 5.9609 H 1 UNK 0.0301 54 H24 -2.8081 6.6639 5.1004 H 1 UNK 0.0301 55 H25 -0.6892 7.4479 4.1622 H 1 UNK 0.0696 56 H26 -1.4761 6.4423 2.9809 H 1 UNK 0.0696 57 H27 -2.8764 0.7008 4.4244 H 1 UNK 0.0278 58 H28 -3.6439 2.1598 3.8453 H 1 UNK 0.0278 59 H29 -3.1646 2.0306 5.5206 H 1 UNK 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 FDBD01916 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9062 -0.6655 -0.6563 C.3 1 UNK -0.0464 2 C1 -0.8444 -2.0806 -0.0777 C.3 1 UNK 0.0234 3 C2 -0.3226 -3.0453 -1.1444 C.3 1 UNK -0.0228 4 C3 -1.1409 -4.3096 -1.4145 C.3 1 UNK -0.0482 5 C4 -1.1301 -3.1723 -2.4378 C.3 1 UNK -0.0482 6 N 0.0560 -2.0968 1.0778 N.am 1 UNK -0.3084 7 C5 -0.4065 -1.7575 2.2974 C.2 1 UNK 0.2462 8 O -1.5712 -1.4380 2.4386 O.2 1 UNK -0.2701 9 C6 0.5001 -1.7738 3.4608 C.ar 1 UNK 0.0603 10 C7 1.8091 -2.2427 3.3249 C.ar 1 UNK -0.0294 11 C8 2.6522 -2.2552 4.4160 C.ar 1 UNK 0.0429 12 C9 2.2072 -1.8045 5.6496 C.ar 1 UNK -0.0276 13 C10 0.9161 -1.3384 5.7987 C.ar 1 UNK 0.0412 14 C11 0.0548 -1.3133 4.7085 C.ar 1 UNK 0.0601 15 N1 -1.2475 -0.8432 4.8565 N.am 1 UNK -0.2787 16 C12 -1.9989 -1.2562 5.8964 C.2 1 UNK 0.2668 17 O1 -1.5613 -2.0849 6.6718 O.2 1 UNK -0.2682 18 C13 -3.3478 -0.7049 6.0935 C.ar 1 UNK 0.1321 19 C14 -4.0231 0.1394 5.2353 C.ar 1 UNK 0.0030 20 C15 -5.2650 0.4168 5.8043 C.ar 1 UNK 0.1292 21 Br -6.5986 1.5250 5.0498 Br 1 UNK -0.0268 22 N2 -5.3569 -0.2166 6.9476 N.ar 1 UNK -0.1574 23 N3 -4.1748 -0.9367 7.1611 N.ar 1 UNK -0.2071 24 C16 -3.8871 -1.7393 8.2677 C.ar 1 UNK 0.1732 25 C17 -4.8778 -1.9950 9.2099 C.ar 1 UNK 0.0851 26 C18 -4.5786 -2.7929 10.3019 C.ar 1 UNK -0.0383 27 C19 -3.2948 -3.3083 10.4128 C.ar 1 UNK -0.0421 28 C20 -2.3609 -3.0127 9.4388 C.ar 1 UNK 0.0300 29 N4 -2.6761 -2.2539 8.4072 N.ar 1 UNK -0.2349 30 Cl -6.4672 -1.3229 9.0202 Cl 1 UNK -0.0797 31 Br1 0.3215 -0.7272 7.4866 Br 1 UNK -0.0483 32 Cl1 4.2783 -2.8383 4.2446 Cl 1 UNK -0.0835 33 H 0.0914 -0.3568 -0.9687 H 1 UNK 0.0248 34 H1 -1.5761 -0.6534 -1.5160 H 1 UNK 0.0248 35 H2 -1.2779 0.0218 0.1036 H 1 UNK 0.0248 36 H3 -1.8420 -2.3892 0.2347 H 1 UNK 0.0498 37 H4 0.7621 -3.1221 -1.2188 H 1 UNK 0.0319 38 H5 -0.5945 -5.2185 -1.6664 H 1 UNK 0.0269 39 H6 -2.0510 -4.4541 -0.8321 H 1 UNK 0.0269 40 H7 -2.0330 -2.5685 -2.5288 H 1 UNK 0.0269 41 H8 -0.5766 -3.3330 -3.3630 H 1 UNK 0.0269 42 H9 0.9851 -2.3517 0.9651 H 1 UNK 0.1493 43 H10 2.1602 -2.5954 2.3664 H 1 UNK 0.0640 44 H11 2.8743 -1.8186 6.4989 H 1 UNK 0.0644 45 H12 -1.6139 -0.2185 4.2112 H 1 UNK 0.1552 46 H13 -3.6553 0.5175 4.2929 H 1 UNK 0.0668 47 H14 -5.3271 -3.0087 11.0500 H 1 UNK 0.0634 48 H15 -3.0286 -3.9337 11.2521 H 1 UNK 0.0633 49 H16 -1.3607 -3.4116 9.5210 H 1 UNK 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 19 ar 37 19 20 ar 38 19 46 1 39 20 21 1 40 20 22 ar 41 22 23 ar 42 23 24 1 43 24 29 ar 44 24 25 ar 45 25 26 ar 46 25 30 1 47 26 27 ar 48 26 47 1 49 27 28 ar 50 27 48 1 51 28 29 ar 52 28 49 1 @MOLECULE FDBD02265 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.6337 1.6313 2.3069 C.3 1 UNK -0.0585 2 C1 -1.5173 0.1247 2.0670 C.3 1 UNK -0.0143 3 C2 -2.8263 -0.5935 1.7330 C.3 1 UNK -0.0585 4 C3 -0.2396 -0.3876 1.3991 C.3 1 UNK -0.0011 5 C4 0.8078 0.6304 1.0279 C.2 1 UNK -0.0499 6 C5 1.1748 0.7678 -0.2256 C.2 1 UNK 0.1029 7 Cl 0.4533 -0.2231 -1.4549 Cl 1 UNK -0.0708 8 Cl1 2.3813 1.9405 -0.6532 Cl 1 UNK -0.0708 9 C6 -0.4798 -0.6433 2.8883 C.3 1 UNK 0.0689 10 C7 0.3492 0.1420 3.8717 C.2 1 UNK 0.3129 11 O 0.1814 1.3329 3.9879 O.2 1 UNK -0.2504 12 O1 1.2740 -0.4815 4.6185 O.3 1 UNK -0.4396 13 C8 2.0354 0.3378 5.5445 C.3 1 UNK 0.2293 14 C9 1.3423 0.3846 6.8423 C.1 1 UNK 0.1139 15 N 0.8074 0.4207 7.8438 N.1 1 UNK -0.1922 16 C10 3.4080 -0.2562 5.7293 C.ar 1 UNK 0.0995 17 C11 4.4551 0.5552 6.1195 C.ar 1 UNK -0.0355 18 C12 5.7167 0.0018 6.2878 C.ar 1 UNK -0.0549 19 C13 5.8795 -1.3532 6.0564 C.ar 1 UNK 0.0004 20 C14 4.7814 -2.1087 5.6661 C.ar 1 UNK 0.2208 21 N1 3.5929 -1.5458 5.5214 N.ar 1 UNK -0.2127 22 O2 4.9278 -3.4377 5.4358 O.3 1 UNK -0.4380 23 C15 3.8584 -4.1232 4.9529 C.ar 1 UNK 0.1304 24 C16 3.5065 -4.0099 3.6156 C.ar 1 UNK -0.0193 25 C17 2.4192 -4.7081 3.1272 C.ar 1 UNK -0.0583 26 C18 1.6819 -5.5195 3.9697 C.ar 1 UNK -0.0615 27 C19 2.0302 -5.6338 5.3029 C.ar 1 UNK -0.0583 28 C20 3.1200 -4.9422 5.7951 C.ar 1 UNK -0.0193 29 H -2.5706 1.8463 2.7769 H 1 UNK 0.0235 30 H1 -1.5776 2.1469 1.3710 H 1 UNK 0.0235 31 H2 -0.8343 1.9544 2.9405 H 1 UNK 0.0235 32 H3 -3.6317 -0.1334 2.2664 H 1 UNK 0.0235 33 H4 -2.7515 -1.6222 2.0179 H 1 UNK 0.0235 34 H5 -3.0112 -0.5272 0.6812 H 1 UNK 0.0235 35 H6 -0.0230 -1.0025 0.5506 H 1 UNK 0.0357 36 H7 1.2367 1.2195 1.7587 H 1 UNK 0.0598 37 H8 -0.5009 -1.5112 3.5137 H 1 UNK 0.0425 38 H9 2.1257 1.3292 5.1523 H 1 UNK 0.0964 39 H10 4.3012 1.5623 6.2842 H 1 UNK 0.0637 40 H11 6.5152 0.5872 6.5788 H 1 UNK 0.0620 41 H12 6.8044 -1.7961 6.1723 H 1 UNK 0.0671 42 H13 4.0566 -3.4045 2.9863 H 1 UNK 0.0654 43 H14 2.1570 -4.6240 2.1326 H 1 UNK 0.0619 44 H15 0.8702 -6.0407 3.6028 H 1 UNK 0.0618 45 H16 1.4755 -6.2363 5.9308 H 1 UNK 0.0619 46 H17 3.3847 -5.0346 6.7883 H 1 UNK 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 FDBD02120 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0549 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3009 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3833 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0379 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3009 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0549 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.2 1 UNK -0.3150 10 N 0.4195 -1.7309 3.9490 N.2 1 UNK -0.0648 11 C4 0.6676 -1.8180 5.2247 C.2 1 UNK 0.1862 12 C5 1.8897 -2.4113 5.6775 C.1 1 UNK 0.1230 13 N1 2.8592 -2.8820 6.0368 N.1 1 UNK -0.1892 14 C6 -0.3150 -1.3031 6.2077 C.ar 1 UNK 0.0141 15 C7 -1.5084 -0.7300 5.7699 C.ar 1 UNK -0.0518 16 C8 -2.4193 -0.2523 6.6897 C.ar 1 UNK -0.0611 17 C9 -2.1504 -0.3410 8.0439 C.ar 1 UNK -0.0617 18 C10 -0.9679 -0.9081 8.4842 C.ar 1 UNK -0.0611 19 C11 -0.0521 -1.3949 7.5740 C.ar 1 UNK -0.0518 20 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 26 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 27 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 28 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 29 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 30 H10 -1.7100 -0.6633 4.7600 H 1 UNK 0.0624 31 H11 -3.3029 0.1720 6.3668 H 1 UNK 0.0618 32 H12 -2.8347 0.0173 8.7283 H 1 UNK 0.0618 33 H13 -0.7703 -0.9672 9.4954 H 1 UNK 0.0618 34 H14 0.8256 -1.8260 7.9038 H 1 UNK 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 FDBD01912 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4300 1.4307 -0.7788 C.3 1 UNK -0.0395 2 C1 -0.2994 -0.0569 -0.5759 C.ar 1 UNK -0.0473 3 C2 -0.5666 -0.9222 -1.6210 C.ar 1 UNK -0.0551 4 C3 -0.4472 -2.2860 -1.4377 C.ar 1 UNK -0.0189 5 C4 -0.0588 -2.7875 -0.2037 C.ar 1 UNK 0.1335 6 C5 0.2085 -1.9176 0.8430 C.ar 1 UNK -0.0160 7 C6 0.0927 -0.5539 0.6531 C.ar 1 UNK -0.0441 8 C7 0.3835 0.3919 1.7897 C.3 1 UNK -0.0393 9 O 0.0589 -4.1294 -0.0207 O.3 1 UNK -0.4115 10 C8 1.1521 -4.7232 -0.5367 C.2 1 UNK 0.4053 11 O1 2.0237 -4.0502 -1.0505 O.2 1 UNK -0.2260 12 N 1.2793 -6.0638 -0.4831 N.am 1 UNK -0.2839 13 C9 2.4684 -6.7098 -1.0443 C.3 1 UNK 0.0032 14 H 0.5218 1.8354 -1.1228 H 1 UNK 0.0278 15 H1 -1.2001 1.6295 -1.5241 H 1 UNK 0.0278 16 H2 -0.7062 1.9031 0.1639 H 1 UNK 0.0278 17 H3 -0.8691 -0.5313 -2.5812 H 1 UNK 0.0621 18 H4 -0.6562 -2.9614 -2.2541 H 1 UNK 0.0654 19 H5 0.5110 -2.3056 1.8044 H 1 UNK 0.0657 20 H6 1.4391 0.6634 1.7754 H 1 UNK 0.0278 21 H7 -0.2242 1.2900 1.6796 H 1 UNK 0.0278 22 H8 0.1461 -0.0937 2.7362 H 1 UNK 0.0278 23 H9 0.5836 -6.6011 -0.0729 H 1 UNK 0.1517 24 H10 2.5384 -6.4809 -2.1077 H 1 UNK 0.0427 25 H11 3.3578 -6.3403 -0.5338 H 1 UNK 0.0427 26 H12 2.3938 -7.7888 -0.9090 H 1 UNK 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 FDBD02171 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0464 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3050 3 P 0.6778 -0.8654 -1.1785 P.3 1 UNK 0.3609 4 S 0.1754 -0.1594 -2.8283 S.2 1 UNK 0.0363 5 O1 2.2804 -0.8072 -1.0355 O.3 1 UNK -0.3050 6 C1 3.1700 -1.1984 -2.0832 C.3 1 UNK 0.0464 7 O2 0.1851 -2.3947 -1.0766 O.3 1 UNK -0.4261 8 C2 0.4306 -3.1301 -2.1928 C.ar 1 UNK 0.1297 9 C3 -0.5119 -3.1860 -3.2093 C.ar 1 UNK -0.0176 10 C4 -0.2597 -3.9338 -4.3431 C.ar 1 UNK -0.0319 11 C5 0.9307 -4.6266 -4.4652 C.ar 1 UNK 0.1052 12 C6 1.8715 -4.5728 -3.4534 C.ar 1 UNK -0.0319 13 C7 1.6267 -3.8214 -2.3202 C.ar 1 UNK -0.0176 14 S1 1.2490 -5.5799 -5.9124 S.O2 1 UNK 0.0560 15 O3 2.2046 -6.5644 -5.5422 O.2 1 UNK -0.1533 16 O4 -0.0186 -5.8983 -6.4701 O.2 1 UNK -0.1533 17 N 2.0016 -4.5835 -7.0001 N.3 1 UNK -0.2035 18 H -0.5181 1.7698 0.8903 H 1 UNK 0.0529 19 H1 -0.5348 1.7793 -0.8569 H 1 UNK 0.0529 20 H2 0.9865 1.7952 0.0023 H 1 UNK 0.0529 21 H3 4.1815 -1.0732 -1.7575 H 1 UNK 0.0529 22 H4 2.9950 -0.5896 -2.9456 H 1 UNK 0.0529 23 H5 2.9996 -2.2253 -2.3310 H 1 UNK 0.0529 24 H6 -1.4006 -2.6694 -3.1185 H 1 UNK 0.0655 25 H7 -0.9604 -3.9754 -5.0996 H 1 UNK 0.0638 26 H8 2.7573 -5.0944 -3.5448 H 1 UNK 0.0638 27 H9 2.3329 -3.7744 -1.5692 H 1 UNK 0.0655 28 H10 2.9217 -4.3247 -6.6440 H 1 UNK 0.1442 29 H11 1.4405 -3.7425 -7.1356 H 1 UNK 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 FDBD01901 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4296 1.6575 -1.2370 C.3 1 UNK -0.0613 2 C1 -0.2932 0.2002 -0.7914 C.3 1 UNK -0.0304 3 C2 0.5615 -0.5496 -1.7805 C.ar 1 UNK -0.0439 4 C3 -0.0244 -1.1727 -2.8669 C.ar 1 UNK -0.0552 5 C4 0.7571 -1.8610 -3.7764 C.ar 1 UNK -0.0439 6 C5 0.1152 -2.5385 -4.9596 C.3 1 UNK -0.0304 7 C6 0.0565 -1.5624 -6.1363 C.3 1 UNK -0.0613 8 C7 2.1258 -1.9278 -3.6016 C.ar 1 UNK -0.0160 9 C8 2.7161 -1.3035 -2.5124 C.ar 1 UNK 0.1337 10 C9 1.9304 -0.6090 -1.6042 C.ar 1 UNK -0.0160 11 O 4.0626 -1.3681 -2.3380 O.3 1 UNK -0.4115 12 C10 4.8195 -0.5778 -3.1231 C.2 1 UNK 0.4053 13 O1 4.2908 0.2177 -3.8743 O.2 1 UNK -0.2260 14 N 6.1633 -0.6692 -3.0756 N.am 1 UNK -0.2839 15 C11 6.9866 0.1905 -3.9296 C.3 1 UNK 0.0032 16 H 0.5578 2.1166 -1.2854 H 1 UNK 0.0233 17 H1 -0.8961 1.6943 -2.2215 H 1 UNK 0.0233 18 H2 -1.0478 2.1998 -0.5216 H 1 UNK 0.0233 19 H3 0.1733 0.1634 0.1931 H 1 UNK 0.0311 20 H4 -1.2806 -0.2589 -0.7430 H 1 UNK 0.0311 21 H5 -1.0943 -1.1219 -3.0051 H 1 UNK 0.0623 22 H6 0.7034 -3.4120 -5.2412 H 1 UNK 0.0311 23 H7 -0.8952 -2.8506 -4.6956 H 1 UNK 0.0311 24 H8 1.0669 -1.2503 -6.4003 H 1 UNK 0.0233 25 H9 -0.4078 -2.0524 -6.9921 H 1 UNK 0.0233 26 H10 -0.5316 -0.6889 -5.8547 H 1 UNK 0.0233 27 H11 2.7358 -2.4658 -4.3121 H 1 UNK 0.0657 28 H12 2.3876 -0.1222 -0.7555 H 1 UNK 0.0657 29 H13 6.5854 -1.3042 -2.4760 H 1 UNK 0.1517 30 H14 6.7466 0.0004 -4.9757 H 1 UNK 0.0427 31 H15 6.7853 1.2357 -3.6948 H 1 UNK 0.0427 32 H16 8.0405 -0.0249 -3.7538 H 1 UNK 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 FDBD02228 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5806 0.7704 -0.5659 C.3 1 UNK -0.0535 2 C1 1.0867 -0.6738 -0.4595 C.3 1 UNK 0.0255 3 S -0.7017 -0.6804 -0.1557 S.O 1 UNK 0.0643 4 O -1.3833 -0.2643 -1.3311 O.2 1 UNK -0.2518 5 C2 -1.0818 -2.3985 -0.0643 C.ar 1 UNK 0.1673 6 C3 -1.4460 -3.2280 -1.1459 C.ar 1 UNK 0.1966 7 C4 -1.5720 -2.8203 -2.5128 C.1 1 UNK 0.1239 8 N -1.6720 -2.4968 -3.5972 N.1 1 UNK -0.1891 9 N1 -1.6499 -4.4452 -0.6787 N.ar 1 UNK -0.1443 10 N2 -1.4238 -4.4289 0.7034 N.ar 1 UNK -0.0510 11 C5 -1.5354 -5.5256 1.5687 C.ar 1 UNK 0.2760 12 C6 -2.3744 -5.4580 2.6741 C.ar 1 UNK 0.1168 13 C7 -2.4819 -6.5418 3.5255 C.ar 1 UNK -0.0252 14 C8 -1.7553 -7.6920 3.2783 C.ar 1 UNK 0.0580 15 C9 -0.9189 -7.7627 2.1794 C.ar 1 UNK -0.0252 16 C10 -0.8115 -6.6852 1.3201 C.ar 1 UNK 0.1168 17 Cl 0.2388 -6.7751 -0.0592 Cl 1 UNK -0.0766 18 C11 -1.8748 -8.8712 4.2091 C.3 1 UNK 0.4175 19 F -2.9064 -9.7084 3.7710 F 1 UNK -0.1659 20 F1 -0.6697 -9.5818 4.2185 F 1 UNK -0.1659 21 F2 -2.1591 -8.4180 5.5017 F 1 UNK -0.1659 22 Cl1 -3.2862 -4.0141 2.9860 Cl 1 UNK -0.0766 23 C12 -1.0709 -3.1619 1.0588 C.ar 1 UNK 0.3170 24 N3 -0.7619 -2.7261 2.3445 N.pl3 1 UNK -0.3023 25 H 2.6355 0.7743 -0.7451 H 1 UNK 0.0238 26 H1 1.3721 1.2869 0.3477 H 1 UNK 0.0238 27 H2 1.0796 1.2600 -1.3747 H 1 UNK 0.0238 28 H3 1.5877 -1.1634 0.3493 H 1 UNK 0.0402 29 H4 1.2952 -1.1903 -1.3731 H 1 UNK 0.0402 30 H5 -1.9154 -5.2301 -1.2104 H 1 UNK 0.2380 31 H6 -3.1052 -6.4924 4.3465 H 1 UNK 0.0640 32 H7 -0.3742 -8.6208 2.0006 H 1 UNK 0.0640 33 H8 -0.5173 -1.7852 2.4998 H 1 UNK 0.1479 34 H9 -0.7880 -3.3588 3.0983 H 1 UNK 0.1479 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 23 ar 6 5 6 ar 7 6 7 1 8 6 9 ar 9 7 8 3 10 9 10 ar 11 10 11 1 12 10 23 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 12 22 1 17 13 14 ar 18 14 15 ar 19 14 18 1 20 15 16 ar 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 FDBD02126 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1456 2.4595 -0.2684 C.3 1 UNK -0.0411 2 C1 0.0292 0.9400 -0.1330 C.3 1 UNK 0.0525 3 O -1.3504 0.5691 -0.0981 O.3 1 UNK -0.3236 4 P -1.8450 -0.9569 0.0384 P.3 1 UNK 0.2316 5 S -0.8519 -1.8158 1.3608 S.2 1 UNK 0.0032 6 O1 -3.4046 -0.9819 0.4371 O.3 1 UNK -0.3236 7 C2 -4.0626 -2.1497 0.9326 C.3 1 UNK 0.0525 8 C3 -5.4905 -1.7921 1.3499 C.3 1 UNK -0.0411 9 S1 -1.5723 -1.9563 -1.8113 S.3 1 UNK -0.0389 10 C4 -2.0054 -3.6728 -1.4154 C.3 1 UNK 0.1481 11 C5 -1.9600 -4.5193 -2.6908 C.3 1 UNK 0.1481 12 O2 -2.1927 -5.8899 -2.3529 O.3 1 UNK -0.3599 13 C6 -1.2548 -6.4140 -1.4081 C.3 1 UNK 0.0727 14 C7 -1.3002 -5.5675 -0.1327 C.3 1 UNK 0.0727 15 O3 -1.0675 -4.1969 -0.4705 O.3 1 UNK -0.3599 16 S2 -3.2430 -3.9521 -3.8409 S.3 1 UNK -0.0389 17 P1 -2.8785 -5.1169 -5.5742 P.3 1 UNK 0.2316 18 S3 -3.9979 -4.5486 -6.9514 S.2 1 UNK 0.0032 19 O4 -1.3426 -4.9427 -6.0246 O.3 1 UNK -0.3236 20 C8 -0.8495 -3.7672 -6.6705 C.3 1 UNK 0.0525 21 C9 0.6440 -3.9322 -6.9588 C.3 1 UNK -0.0411 22 O5 -3.1703 -6.6668 -5.2505 O.3 1 UNK -0.3236 23 C10 -4.3304 -7.1091 -4.5429 C.3 1 UNK 0.0525 24 C11 -4.2319 -8.6153 -4.2930 C.3 1 UNK -0.0411 25 H 1.1786 2.7372 -0.2945 H 1 UNK 0.0252 26 H1 -0.3290 2.9295 0.5675 H 1 UNK 0.0252 27 H2 -0.3314 2.7746 -1.1729 H 1 UNK 0.0252 28 H3 0.5062 0.6250 0.7715 H 1 UNK 0.0561 29 H4 0.5038 0.4701 -0.9690 H 1 UNK 0.0561 30 H5 -3.5280 -2.5284 1.7786 H 1 UNK 0.0561 31 H6 -4.0912 -2.8954 0.1658 H 1 UNK 0.0561 32 H7 -5.4618 -1.0464 2.1167 H 1 UNK 0.0252 33 H8 -5.9832 -2.6664 1.7209 H 1 UNK 0.0252 34 H9 -6.0251 -1.4134 0.5039 H 1 UNK 0.0252 35 H10 -2.9906 -3.7018 -0.9988 H 1 UNK 0.0752 36 H11 -1.0008 -4.4206 -3.1546 H 1 UNK 0.0752 37 H12 -0.2699 -6.3808 -1.8251 H 1 UNK 0.0583 38 H13 -1.5058 -7.4280 -1.1763 H 1 UNK 0.0583 39 H14 -0.5441 -5.9023 0.5464 H 1 UNK 0.0583 40 H15 -2.2596 -5.6661 0.3308 H 1 UNK 0.0583 41 H16 -0.9983 -2.9209 -6.0330 H 1 UNK 0.0561 42 H17 -1.3759 -3.6180 -7.5900 H 1 UNK 0.0561 43 H18 1.1704 -4.0814 -6.0393 H 1 UNK 0.0252 44 H19 1.0133 -3.0520 -7.4424 H 1 UNK 0.0252 45 H20 0.7928 -4.7785 -7.5964 H 1 UNK 0.0252 46 H21 -5.2040 -6.9004 -5.1244 H 1 UNK 0.0561 47 H22 -4.3943 -6.5956 -3.6064 H 1 UNK 0.0561 48 H23 -4.1680 -9.1288 -5.2296 H 1 UNK 0.0252 49 H24 -5.1005 -8.9465 -3.7632 H 1 UNK 0.0252 50 H25 -3.3583 -8.8240 -3.7115 H 1 UNK 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 FDBD01989 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0547 1.4537 0.0845 C.3 1 UNK -0.0280 2 C1 0.0345 -0.0761 0.1018 C.3 1 UNK 0.0978 3 C2 0.7053 -0.5806 1.3810 C.3 1 UNK -0.0280 4 O -1.3181 -0.5350 0.0604 O.3 1 UNK -0.4588 5 C3 -1.5434 -1.7248 -0.5350 C.2 1 UNK 0.3324 6 O1 -0.6153 -2.3546 -1.0059 O.2 1 UNK -0.2456 7 C4 -2.8617 -2.2409 -0.6116 C.2 1 UNK 0.0254 8 C5 -3.1059 -3.3713 -1.3136 C.2 1 UNK -0.0440 9 C6 -2.0142 -3.9912 -2.1473 C.3 1 UNK -0.0395 10 C7 -4.4297 -3.9920 -1.2634 C.2 1 UNK -0.0625 11 C8 -4.6705 -5.1070 -1.9558 C.2 1 UNK -0.0835 12 C9 -6.0342 -5.7464 -1.9042 C.3 1 UNK -0.0319 13 C10 -6.5753 -5.9093 -3.3260 C.3 1 UNK -0.0404 14 C11 -5.6950 -6.8951 -4.0968 C.3 1 UNK -0.0621 15 C12 -8.0083 -6.4424 -3.2683 C.3 1 UNK -0.0501 16 C13 -8.5928 -6.4876 -4.6815 C.3 1 UNK -0.0502 17 C14 -10.0258 -7.0207 -4.6239 C.3 1 UNK -0.0243 18 C15 -10.6104 -7.0658 -6.0371 C.3 1 UNK 0.0636 19 C16 -12.0817 -7.4797 -5.9674 C.3 1 UNK -0.0361 20 C17 -10.4998 -5.6815 -6.6792 C.3 1 UNK -0.0361 21 O2 -9.8854 -8.0144 -6.8224 O.3 1 UNK -0.3771 22 C18 -10.3538 -8.1347 -8.1671 C.3 1 UNK 0.0371 23 H 1.0675 1.7974 0.1155 H 1 UNK 0.0265 24 H1 -0.4749 1.8270 0.9360 H 1 UNK 0.0265 25 H2 -0.4144 1.8065 -0.8101 H 1 UNK 0.0265 26 H3 0.5641 -0.4495 -0.7497 H 1 UNK 0.0728 27 H4 0.1758 -0.2072 2.2325 H 1 UNK 0.0265 28 H5 1.7181 -0.2369 1.4120 H 1 UNK 0.0265 29 H6 0.6911 -1.6504 1.3931 H 1 UNK 0.0265 30 H7 -3.6350 -1.7543 -0.1318 H 1 UNK 0.0691 31 H8 -1.1237 -3.4041 -2.0624 H 1 UNK 0.0278 32 H9 -2.3229 -4.0249 -3.1712 H 1 UNK 0.0278 33 H10 -1.8209 -4.9847 -1.8002 H 1 UNK 0.0278 34 H11 -5.1773 -3.5675 -0.6925 H 1 UNK 0.0617 35 H12 -3.9229 -5.5315 -2.5266 H 1 UNK 0.0572 36 H13 -6.6979 -5.1260 -1.3389 H 1 UNK 0.0310 37 H14 -5.9604 -6.7069 -1.4385 H 1 UNK 0.0310 38 H15 -6.5672 -4.9610 -3.8216 H 1 UNK 0.0301 39 H16 -5.7031 -7.8434 -3.6012 H 1 UNK 0.0233 40 H17 -4.6929 -6.5222 -4.1371 H 1 UNK 0.0233 41 H18 -6.0734 -7.0091 -5.0911 H 1 UNK 0.0233 42 H19 -8.6042 -5.7980 -2.6563 H 1 UNK 0.0268 43 H20 -8.0057 -7.4279 -2.8516 H 1 UNK 0.0268 44 H21 -7.9969 -7.1320 -5.2935 H 1 UNK 0.0266 45 H22 -8.5954 -5.5020 -5.0981 H 1 UNK 0.0266 46 H23 -10.6217 -6.3764 -4.0118 H 1 UNK 0.0293 47 H24 -10.0232 -8.0063 -4.2074 H 1 UNK 0.0293 48 H25 -12.6245 -6.7694 -5.3794 H 1 UNK 0.0257 49 H26 -12.1590 -8.4478 -5.5183 H 1 UNK 0.0257 50 H27 -12.4905 -7.5113 -6.9557 H 1 UNK 0.0257 51 H28 -11.0426 -4.9712 -6.0912 H 1 UNK 0.0257 52 H29 -10.9086 -5.7131 -7.6675 H 1 UNK 0.0257 53 H30 -9.4708 -5.3921 -6.7279 H 1 UNK 0.0257 54 H31 -9.7633 -8.8599 -8.6869 H 1 UNK 0.0524 55 H32 -10.2713 -7.1883 -8.6595 H 1 UNK 0.0524 56 H33 -11.3775 -8.4459 -8.1617 H 1 UNK 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 FDBD01957 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0211 1.7077 0.0114 C.2 1 UNK 0.0922 2 S 0.0021 -0.0041 0.0020 S.2 1 UNK -0.0366 3 S1 1.4497 2.5838 0.0021 S.3 1 UNK -0.1278 4 S2 -1.5589 2.5679 0.0234 S.3 1 UNK -0.0459 5 S3 -2.8615 0.9720 0.0209 S.3 1 UNK -0.1044 6 H 2.4953 1.7142 -0.0064 H 1 UNK 0.1081 7 H1 -4.1415 1.4316 0.0295 H 1 UNK 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 FDBD02071 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9000 -4.5203 0.8476 C.3 1 UNK -0.0410 2 C1 2.0600 -4.1951 -0.3892 C.3 1 UNK 0.0574 3 O 1.8018 -2.7904 -0.4337 O.3 1 UNK -0.2742 4 P 1.0418 -2.0770 -1.6608 P.3 1 UNK 0.5889 5 O1 0.8260 -0.6476 -1.3434 O.2 1 UNK -0.2113 6 O2 1.9380 -2.2017 -2.9925 O.3 1 UNK -0.2742 7 C2 3.2147 -1.5753 -3.1329 C.3 1 UNK 0.0574 8 C3 3.7908 -1.8955 -4.5137 C.3 1 UNK -0.0410 9 O3 -0.3796 -2.7939 -1.9013 O.3 1 UNK -0.1465 10 N -1.1749 -2.1764 -2.8969 N.ar 1 UNK 0.1145 11 C4 -2.0301 -1.2024 -2.5318 C.ar 1 UNK 0.4733 12 O4 -2.1061 -0.8709 -1.3642 O.2 1 UNK -0.2084 13 C5 -2.8722 -0.5374 -3.5370 C.ar 1 UNK 0.1031 14 C6 -3.7665 0.4696 -3.2050 C.ar 1 UNK -0.0440 15 C7 -4.5419 1.0677 -4.1913 C.ar 1 UNK -0.0603 16 C8 -4.4506 0.6903 -5.5004 C.ar 1 UNK -0.0540 17 C9 -3.5562 -0.3261 -5.8788 C.ar 1 UNK -0.0161 18 C10 -3.4258 -0.7504 -7.2127 C.ar 1 UNK -0.0540 19 C11 -2.5432 -1.7423 -7.5312 C.ar 1 UNK -0.0603 20 C12 -1.7567 -2.3559 -6.5632 C.ar 1 UNK -0.0440 21 C13 -1.8556 -1.9666 -5.2356 C.ar 1 UNK 0.1031 22 C14 -2.7639 -0.9413 -4.8871 C.ar 1 UNK 0.0163 23 C15 -1.0440 -2.5810 -4.1746 C.ar 1 UNK 0.4733 24 O5 -0.2531 -3.4621 -4.4519 O.2 1 UNK -0.2084 25 H 3.0934 -5.5722 0.8809 H 1 UNK 0.0252 26 H1 2.3668 -4.2276 1.7279 H 1 UNK 0.0252 27 H2 3.8273 -3.9886 0.7989 H 1 UNK 0.0252 28 H3 1.1327 -4.7268 -0.3405 H 1 UNK 0.0563 29 H4 2.5932 -4.4878 -1.2695 H 1 UNK 0.0563 30 H5 3.8769 -1.9417 -2.3765 H 1 UNK 0.0563 31 H6 3.1056 -0.5160 -3.0288 H 1 UNK 0.0563 32 H7 3.8999 -2.9548 -4.6177 H 1 UNK 0.0252 33 H8 4.7468 -1.4265 -4.6188 H 1 UNK 0.0252 34 H9 3.1286 -1.5291 -5.2701 H 1 UNK 0.0252 35 H10 -3.8563 0.7754 -2.2234 H 1 UNK 0.0627 36 H11 -5.2028 1.8153 -3.9278 H 1 UNK 0.0618 37 H12 -5.0384 1.1514 -6.2123 H 1 UNK 0.0624 38 H13 -3.9975 -0.3119 -7.9516 H 1 UNK 0.0624 39 H14 -2.4580 -2.0438 -8.5145 H 1 UNK 0.0618 40 H15 -1.0977 -3.1028 -6.8329 H 1 UNK 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 FDBD02115 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.0942 -7.2363 -0.1170 C.3 1 UNK 0.0001 2 N 1.1508 -6.5332 -1.4010 N.am 1 UNK -0.3177 3 C1 1.2402 -5.1887 -1.4297 C.2 1 UNK 0.2232 4 O 1.2736 -4.5609 -0.3926 O.2 1 UNK -0.2749 5 C2 1.2985 -4.4655 -2.7505 C.3 1 UNK 0.0811 6 S 1.4146 -2.6791 -2.4572 S.3 1 UNK -0.0318 7 P 3.4459 -2.4167 -1.9102 P.3 1 UNK 0.3912 8 O1 3.7450 -0.9712 -1.8026 O.2 1 UNK -0.2458 9 O2 3.7157 -3.1277 -0.4911 O.3 1 UNK -0.3035 10 C3 3.1297 -2.6739 0.7307 C.3 1 UNK 0.0465 11 O3 4.3933 -3.0788 -3.0309 O.3 1 UNK -0.3035 12 C4 4.4649 -2.5957 -4.3739 C.3 1 UNK 0.0465 13 H 1.9960 -7.0200 0.4558 H 1 UNK 0.0426 14 H1 0.2199 -6.9023 0.4419 H 1 UNK 0.0426 15 H2 1.0244 -8.3097 -0.2933 H 1 UNK 0.0426 16 H3 1.1241 -7.0353 -2.2305 H 1 UNK 0.1484 17 H4 2.1727 -4.7995 -3.3094 H 1 UNK 0.0476 18 H5 0.3967 -4.6818 -3.3233 H 1 UNK 0.0476 19 H6 3.3732 -1.6222 0.8818 H 1 UNK 0.0529 20 H7 2.0474 -2.7927 0.6806 H 1 UNK 0.0529 21 H8 3.5216 -3.2606 1.5615 H 1 UNK 0.0529 22 H9 3.4794 -2.6579 -4.8354 H 1 UNK 0.0529 23 H10 4.7992 -1.5582 -4.3694 H 1 UNK 0.0529 24 H11 5.1707 -3.2024 -4.9411 H 1 UNK 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 FDBD02070 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0479 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.2898 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.4781 4 O1 -2.1802 -0.5144 1.1632 O.2 1 UNK -0.2271 5 O2 -2.1519 -0.6570 -1.3567 O.3 1 UNK -0.2898 6 C1 -1.6066 -0.9342 -2.6482 C.3 1 UNK 0.0479 7 O3 -0.9402 -2.4552 0.1302 O.3 1 UNK -0.2679 8 C2 -1.9093 -3.4965 0.2671 C.3 1 UNK 0.1668 9 C3 -1.3716 -4.7803 -0.3682 C.3 1 UNK 0.2082 10 Br -2.7048 -6.2128 -0.1798 Br 1 UNK -0.0460 11 Cl -1.0416 -4.4927 -2.1173 Cl 1 UNK -0.0847 12 Cl1 0.1546 -5.2669 0.4592 Cl 1 UNK -0.0847 13 Br1 -2.2691 -3.8100 2.1743 Br 1 UNK -0.0526 14 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 15 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 16 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 17 H3 -2.3300 -0.6953 -3.3996 H 1 UNK 0.0529 18 H4 -1.3539 -1.9719 -2.7134 H 1 UNK 0.0529 19 H5 -0.7276 -0.3429 -2.7986 H 1 UNK 0.0529 20 H6 -2.8150 -3.2078 -0.2240 H 1 UNK 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 FDBD02342 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0249 1.5103 0.1287 C.ar 1 UNK -0.0269 2 C1 1.2420 2.0432 -0.2545 C.ar 1 UNK 0.0588 3 C2 2.3292 1.2151 -0.4623 C.ar 1 UNK -0.0179 4 C3 2.2062 -0.1510 -0.2878 C.ar 1 UNK 0.1490 5 C4 0.9895 -0.6940 0.0967 C.ar 1 UNK 0.0767 6 C5 -0.1076 0.1418 0.3059 C.ar 1 UNK 0.0572 7 N -1.3401 -0.4003 0.6951 N.am 1 UNK -0.2788 8 C6 -2.2073 0.3428 1.4108 C.2 1 UNK 0.2926 9 O -1.9423 1.4963 1.6763 O.2 1 UNK -0.2687 10 C7 -3.5062 -0.2595 1.8812 C.3 1 UNK 0.3814 11 C8 -4.5371 0.8515 2.0909 C.3 1 UNK 0.3101 12 F -5.7429 0.2924 2.5276 F 1 UNK -0.2022 13 F1 -4.0645 1.7507 3.0528 F 1 UNK -0.2022 14 F2 -3.9787 -1.1586 0.9193 F 1 UNK -0.1890 15 F3 -3.2968 -0.9352 3.0882 F 1 UNK -0.1890 16 N1 0.8625 -2.0759 0.2734 N.pl3 1 UNK -0.3548 17 N2 3.3730 -1.0338 -0.5120 N.pl3 1 UNK 0.0583 18 O1 4.4850 -0.6716 -0.1719 O.2 1 UNK -0.1261 19 O2 3.2210 -2.1225 -1.0366 O.2 1 UNK -0.1261 20 C9 1.3835 3.5312 -0.4465 C.3 1 UNK 0.4175 21 F4 1.7688 4.1228 0.7613 F 1 UNK -0.1659 22 F5 2.3546 3.7854 -1.4210 F 1 UNK -0.1659 23 F6 0.1584 4.0669 -0.8582 F 1 UNK -0.1659 24 H -0.8212 2.1607 0.2942 H 1 UNK 0.0642 25 H1 3.2774 1.6364 -0.7622 H 1 UNK 0.0646 26 H2 -1.5689 -1.3104 0.4495 H 1 UNK 0.1550 27 H3 -4.7002 1.3780 1.1505 H 1 UNK 0.1087 28 H4 1.6206 -2.6578 0.1073 H 1 UNK 0.1424 29 H5 0.0163 -2.4522 0.5621 H 1 UNK 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 FDBD02262 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0180 -1.1779 -0.0044 C.1 1 UNK -0.1188 2 C1 0.0021 -0.0041 0.0020 C.1 1 UNK -0.1008 3 C2 -0.0179 1.4678 0.0101 C.3 1 UNK 0.0373 4 C3 1.3959 1.9894 -0.0006 C.2 1 UNK 0.0093 5 C4 2.0432 2.3457 -1.1008 C.2 1 UNK -0.0249 6 C5 1.4693 2.2843 -2.4928 C.3 1 UNK -0.0396 7 C6 3.4343 2.8218 -0.7649 C.3 1 UNK 0.1315 8 C7 3.5536 2.7016 0.7646 C.3 1 UNK 0.0512 9 C8 2.2063 2.1657 1.1994 C.2 1 UNK 0.1640 10 O 1.8654 1.9201 2.3377 O.2 1 UNK -0.2922 11 O1 3.6051 4.2037 -1.1765 O.3 1 UNK -0.4562 12 C9 4.8421 4.5855 -1.5311 C.2 1 UNK 0.3119 13 O2 5.7521 3.7913 -1.4985 O.2 1 UNK -0.2505 14 C10 5.0960 6.0048 -1.9696 C.3 1 UNK 0.0689 15 C11 5.9355 6.8900 -1.0464 C.3 1 UNK -0.0011 16 C12 6.4453 6.2760 0.2320 C.2 1 UNK -0.0499 17 C13 7.0236 7.0307 1.1379 C.2 1 UNK 0.1029 18 Cl 7.2009 8.7356 0.8629 Cl 1 UNK -0.0708 19 Cl1 7.6109 6.3234 2.6105 Cl 1 UNK -0.0708 20 C14 6.5272 6.3779 -2.3611 C.3 1 UNK -0.0143 21 C15 7.5912 5.2816 -2.2774 C.3 1 UNK -0.0585 22 C16 6.7087 7.3887 -3.4953 C.3 1 UNK -0.0585 23 H 0.0315 -2.1718 -0.0098 H 1 UNK 0.1228 24 H1 -0.5187 1.8129 0.8904 H 1 UNK 0.0447 25 H2 -0.5354 1.8223 -0.8567 H 1 UNK 0.0447 26 H3 0.4676 1.9107 -2.4494 H 1 UNK 0.0276 27 H4 2.0668 1.6336 -3.0965 H 1 UNK 0.0276 28 H5 1.4660 3.2650 -2.9208 H 1 UNK 0.0276 29 H6 4.1837 2.2468 -1.2675 H 1 UNK 0.0786 30 H7 3.7430 3.6573 1.2070 H 1 UNK 0.0385 31 H8 4.3631 2.0696 1.0648 H 1 UNK 0.0385 32 H9 4.1366 6.0918 -2.4352 H 1 UNK 0.0425 33 H10 5.8069 7.8531 -0.5983 H 1 UNK 0.0357 34 H11 6.3400 5.2625 0.3955 H 1 UNK 0.0598 35 H12 7.3711 4.6330 -1.4554 H 1 UNK 0.0235 36 H13 8.5527 5.7281 -2.1319 H 1 UNK 0.0235 37 H14 7.5939 4.7171 -3.1864 H 1 UNK 0.0235 38 H15 5.9162 8.1069 -3.4633 H 1 UNK 0.0235 39 H16 6.6891 6.8776 -4.4351 H 1 UNK 0.0235 40 H17 7.6478 7.8886 -3.3807 H 1 UNK 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 FDBD02191 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9038 -1.7651 -1.4568 C.3 1 UNK 0.0464 2 O -0.8487 -1.3716 -0.5770 O.3 1 UNK -0.3050 3 P 0.3429 -2.3618 -0.1389 P.3 1 UNK 0.3609 4 S -0.3659 -4.0252 0.3121 S.2 1 UNK 0.0363 5 O1 1.3759 -2.5324 -1.3619 O.3 1 UNK -0.3050 6 C1 2.3583 -3.5690 -1.4122 C.3 1 UNK 0.0464 7 O2 1.1137 -1.7442 1.1325 O.3 1 UNK -0.4261 8 C2 1.9162 -2.6325 1.7779 C.ar 1 UNK 0.1297 9 C3 1.4057 -3.4034 2.8121 C.ar 1 UNK -0.0184 10 C4 2.2196 -4.3056 3.4680 C.ar 1 UNK -0.0445 11 C5 3.5501 -4.4411 3.0919 C.ar 1 UNK 0.0130 12 C6 4.0602 -3.6686 2.0560 C.ar 1 UNK -0.0445 13 C7 3.2431 -2.7711 1.3977 C.ar 1 UNK -0.0184 14 S1 4.5900 -5.5916 3.9284 S.3 1 UNK -0.0894 15 C8 3.5595 -6.1845 5.2289 C.ar 1 UNK 0.0130 16 C9 2.8128 -7.3426 5.0511 C.ar 1 UNK -0.0445 17 C10 2.0060 -7.8066 6.0710 C.ar 1 UNK -0.0184 18 C11 1.9407 -7.1169 7.2729 C.ar 1 UNK 0.1297 19 C12 2.6858 -5.9605 7.4515 C.ar 1 UNK -0.0184 20 C13 3.4974 -5.4975 6.4348 C.ar 1 UNK -0.0445 21 O3 1.1453 -7.5746 8.2766 O.3 1 UNK -0.4261 22 P1 1.8804 -8.5963 9.2805 P.3 1 UNK 0.3609 23 S2 3.5635 -7.9297 9.7227 S.2 1 UNK 0.0363 24 O4 0.9999 -8.7610 10.6183 O.3 1 UNK -0.3050 25 C14 1.5112 -9.3409 11.8200 C.3 1 UNK 0.0464 26 O5 2.0419 -10.0293 8.5645 O.3 1 UNK -0.3050 27 C15 3.0087 -10.2847 7.5436 C.3 1 UNK 0.0464 28 H -2.5737 -0.9432 -1.6004 H 1 UNK 0.0529 29 H1 -2.4363 -2.5887 -1.0291 H 1 UNK 0.0529 30 H2 -1.4914 -2.0580 -2.3997 H 1 UNK 0.0529 31 H3 2.9249 -3.4799 -2.3155 H 1 UNK 0.0529 32 H4 1.8726 -4.5221 -1.3884 H 1 UNK 0.0529 33 H5 3.0130 -3.4811 -0.5704 H 1 UNK 0.0529 34 H6 0.4173 -3.3026 3.0913 H 1 UNK 0.0654 35 H7 1.8397 -4.8790 4.2373 H 1 UNK 0.0630 36 H8 5.0495 -3.7655 1.7786 H 1 UNK 0.0630 37 H9 3.6196 -2.2032 0.6226 H 1 UNK 0.0654 38 H10 2.8612 -7.8558 4.1571 H 1 UNK 0.0630 39 H11 1.4513 -8.6668 5.9391 H 1 UNK 0.0654 40 H12 2.6335 -5.4460 8.3446 H 1 UNK 0.0654 41 H13 4.0576 -4.6415 6.5707 H 1 UNK 0.0630 42 H14 0.7466 -9.3428 12.5685 H 1 UNK 0.0529 43 H15 2.3466 -8.7682 12.1650 H 1 UNK 0.0529 44 H16 1.8233 -10.3459 11.6263 H 1 UNK 0.0529 45 H17 2.9274 -11.3020 7.2219 H 1 UNK 0.0529 46 H18 3.9908 -10.1105 7.9308 H 1 UNK 0.0529 47 H19 2.8317 -9.6329 6.7137 H 1 UNK 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 FDBD01992 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5001 1.7702 -0.3299 C.3 1 UNK -0.0616 2 C1 0.3617 0.2584 -0.1399 C.3 1 UNK -0.0346 3 C2 0.9770 -0.4542 -1.3166 C.2 1 UNK -0.0736 4 C3 2.2171 -0.8718 -1.2541 C.2 1 UNK -0.0845 5 C4 3.0743 -0.5126 -0.0679 C.3 1 UNK -0.0308 6 C5 3.5203 -1.7909 0.6448 C.3 1 UNK -0.0281 7 C6 4.3775 -1.4317 1.8310 C.2 1 UNK -0.0656 8 C7 3.8308 -1.3274 3.0399 C.2 1 UNK 0.0215 9 C8 4.6321 -0.8343 4.1687 C.2 1 UNK 0.3316 10 O 5.7573 -0.4163 3.9783 O.2 1 UNK -0.2456 11 O1 4.1191 -0.8456 5.4152 O.3 1 UNK -0.4649 12 C9 4.9671 -0.3435 6.4815 C.3 1 UNK 0.0820 13 C10 5.8539 -1.1906 1.6484 C.3 1 UNK -0.0433 14 C11 0.1657 -0.6865 -2.5652 C.3 1 UNK -0.0293 15 C12 -0.6577 -1.9664 -2.4077 C.3 1 UNK -0.0202 16 C13 -1.4813 -2.2021 -3.6753 C.3 1 UNK 0.0884 17 C14 -2.4437 -3.3915 -3.6893 C.3 1 UNK 0.0930 18 C15 -3.7497 -3.2427 -4.4723 C.3 1 UNK -0.0334 19 C16 -2.5178 -4.2634 -2.4342 C.3 1 UNK -0.0244 20 C17 -3.5312 -5.3884 -2.6538 C.3 1 UNK -0.0626 21 O2 -1.2190 -3.3875 -4.4290 O.3 1 UNK -0.3650 22 H 0.0632 2.2761 0.5056 H 1 UNK 0.0233 23 H1 -0.0024 2.0643 -1.2276 H 1 UNK 0.0233 24 H2 1.5363 2.0274 -0.4006 H 1 UNK 0.0233 25 H3 -0.6745 0.0012 -0.0692 H 1 UNK 0.0307 26 H4 0.8643 -0.0357 0.7578 H 1 UNK 0.0307 27 H5 2.6070 -1.4468 -2.0172 H 1 UNK 0.0572 28 H6 2.5104 0.0948 0.6088 H 1 UNK 0.0310 29 H7 3.9350 0.0290 -0.4008 H 1 UNK 0.0310 30 H8 4.0842 -2.3983 -0.0319 H 1 UNK 0.0313 31 H9 2.6596 -2.3325 0.9777 H 1 UNK 0.0313 32 H10 2.8441 -1.5928 3.1846 H 1 UNK 0.0688 33 H11 4.4444 -0.4074 7.4129 H 1 UNK 0.0661 34 H12 5.2213 0.6770 6.2844 H 1 UNK 0.0661 35 H13 5.8605 -0.9301 6.5329 H 1 UNK 0.0661 36 H14 6.1113 -1.3180 0.6177 H 1 UNK 0.0274 37 H15 6.4055 -1.8888 2.2427 H 1 UNK 0.0274 38 H16 6.0931 -0.1938 1.9552 H 1 UNK 0.0274 39 H17 0.8226 -0.7859 -3.4040 H 1 UNK 0.0311 40 H18 -0.4914 0.1431 -2.7231 H 1 UNK 0.0311 41 H19 -1.3146 -1.8670 -1.5689 H 1 UNK 0.0294 42 H20 -0.0007 -2.7960 -2.2498 H 1 UNK 0.0294 43 H21 -1.5482 -1.1551 -3.8857 H 1 UNK 0.0625 44 H22 -4.5767 -3.2628 -3.7937 H 1 UNK 0.0258 45 H23 -3.8411 -4.0488 -5.1700 H 1 UNK 0.0258 46 H24 -3.7446 -2.3124 -5.0009 H 1 UNK 0.0258 47 H25 -2.8241 -3.6649 -1.6018 H 1 UNK 0.0291 48 H26 -1.5546 -4.6848 -2.2353 H 1 UNK 0.0291 49 H27 -4.4944 -4.9670 -2.8527 H 1 UNK 0.0231 50 H28 -3.5830 -5.9981 -1.7761 H 1 UNK 0.0231 51 H29 -3.2249 -5.9869 -3.4862 H 1 UNK 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 FDBD02092 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6780 1.5469 -0.7105 C.3 1 UNK -0.0562 2 C1 -0.5239 0.0269 -0.6282 C.3 1 UNK -0.0091 3 S -2.1495 -0.7320 -0.3599 S.3 1 UNK -0.1602 4 C2 -1.7664 -2.5037 -0.2912 C.3 1 UNK 0.0032 5 C3 -3.0558 -3.2960 -0.0655 C.3 1 UNK 0.0137 6 S1 -2.6963 -5.0721 -0.1475 S.3 1 UNK -0.0403 7 P -1.7589 -5.4554 1.7150 P.3 1 UNK 0.3907 8 O -1.5234 -6.9094 1.8587 O.2 1 UNK -0.2458 9 O1 -0.3521 -4.6750 1.7784 O.3 1 UNK -0.3035 10 C4 0.7457 -4.9782 0.9152 C.3 1 UNK 0.0465 11 O2 -2.7100 -4.9451 2.9096 O.3 1 UNK -0.3035 12 C5 -3.9898 -5.5184 3.1845 C.3 1 UNK 0.0465 13 H 0.2809 1.9946 -0.8688 H 1 UNK 0.0238 14 H1 -1.0960 1.9130 0.2039 H 1 UNK 0.0238 15 H2 -1.3266 1.7961 -1.5242 H 1 UNK 0.0238 16 H3 0.1247 -0.2223 0.1855 H 1 UNK 0.0374 17 H4 -0.1059 -0.3392 -1.5426 H 1 UNK 0.0374 18 H5 -1.0872 -2.6908 0.5142 H 1 UNK 0.0384 19 H6 -1.3179 -2.8077 -1.2139 H 1 UNK 0.0384 20 H7 -3.7682 -3.0410 -0.8221 H 1 UNK 0.0390 21 H8 -3.4571 -3.0574 0.8973 H 1 UNK 0.0390 22 H9 1.5675 -4.3318 1.1428 H 1 UNK 0.0529 23 H10 0.4495 -4.8336 -0.1028 H 1 UNK 0.0529 24 H11 1.0421 -5.9962 1.0592 H 1 UNK 0.0529 25 H12 -4.4331 -5.0174 4.0196 H 1 UNK 0.0529 26 H13 -3.8737 -6.5574 3.4124 H 1 UNK 0.0529 27 H14 -4.6209 -5.4097 2.3273 H 1 UNK 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 FDBD02032 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5971 -0.1112 -1.3368 C.3 1 UNK -0.0430 2 N 0.0021 -0.0041 0.0020 N.4 1 UNK 0.2343 3 C1 0.1304 1.3618 0.5274 C.3 1 UNK -0.0430 4 C2 -1.4027 -0.4336 -0.0104 C.3 1 UNK -0.0014 5 C3 -2.1491 0.4134 -1.0475 C.3 1 UNK 0.0485 6 S -3.9220 0.4116 -0.5635 S.3 1 UNK -0.0754 7 S1 -4.7870 -0.4638 -2.2198 S.3 1 UNK -0.0119 8 S2 -3.4922 -1.9921 -2.6477 S.3 1 UNK -0.0016 9 S3 -3.9045 -3.3788 -1.1978 S.3 1 UNK -0.0119 10 S4 -3.0237 -2.5564 0.4774 S.3 1 UNK -0.0754 11 C4 -1.4331 -1.9524 -0.2175 C.3 1 UNK 0.0485 12 H 1.6180 0.2069 -1.2999 H 1 UNK 0.0777 13 H1 0.0546 0.5095 -2.0189 H 1 UNK 0.0777 14 H2 0.5521 -1.1280 -1.6668 H 1 UNK 0.0777 15 H3 0.5154 -0.6287 0.6240 H 1 UNK 0.2031 16 H4 -0.4003 2.0397 -0.1080 H 1 UNK 0.0777 17 H5 1.1641 1.6366 0.5578 H 1 UNK 0.0777 18 H6 -0.2791 1.4040 1.5150 H 1 UNK 0.0777 19 H7 -1.9189 -0.2662 0.9118 H 1 UNK 0.0868 20 H8 -2.0335 -0.0125 -2.0222 H 1 UNK 0.0441 21 H9 -1.7617 1.4103 -1.0778 H 1 UNK 0.0441 22 H10 -0.6115 -2.4096 0.2933 H 1 UNK 0.0441 23 H11 -1.3515 -2.1984 -1.2556 H 1 UNK 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 FDBD02184 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -0.7515 -4.0631 -2.0902 C.3 1 UNK 0.0548 8 C3 -2.1711 -4.3157 -2.6020 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4261 10 C4 2.4668 -3.4464 -2.8041 C.ar 1 UNK 0.1298 11 C5 3.5762 -3.8486 -2.0746 C.ar 1 UNK -0.0173 12 C6 4.0643 -5.1334 -2.2139 C.ar 1 UNK -0.0280 13 C7 3.4481 -6.0183 -3.0794 C.ar 1 UNK 0.1264 14 C8 2.3426 -5.6197 -3.8080 C.ar 1 UNK -0.0280 15 C9 1.8472 -4.3378 -3.6680 C.ar 1 UNK -0.0173 16 N 3.9732 -7.3942 -3.2267 N.pl3 1 UNK 0.0564 17 O3 4.9472 -7.7462 -2.5858 O.2 1 UNK -0.1261 18 O4 3.4312 -8.1745 -3.9889 O.2 1 UNK -0.1261 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -0.6398 -4.4982 -1.1191 H 1 UNK 0.0562 25 H6 -0.0461 -4.5052 -2.7624 H 1 UNK 0.0562 26 H7 -2.8765 -3.8736 -1.9298 H 1 UNK 0.0252 27 H8 -2.3467 -5.3695 -2.6610 H 1 UNK 0.0252 28 H9 -2.2828 -3.8806 -3.5731 H 1 UNK 0.0252 29 H10 4.0364 -3.1885 -1.4284 H 1 UNK 0.0655 30 H11 4.8896 -5.4330 -1.6715 H 1 UNK 0.0641 31 H12 1.8872 -6.2804 -4.4569 H 1 UNK 0.0641 32 H13 1.0169 -4.0434 -4.2056 H 1 UNK 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 FDBD01968 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3792 2.0542 -0.5340 C.3 1 UNK -0.0425 2 C1 0.0632 0.5902 -0.4900 C.3 1 UNK 0.0688 3 C2 1.1510 0.4179 0.5720 C.3 1 UNK -0.0425 4 N -1.0843 -0.2569 -0.1554 N.am 1 UNK -0.0787 5 C3 -1.4852 -1.2429 -1.0466 C.cat 1 UNK 0.4006 6 N1 -1.2333 -1.1513 -2.3218 N.2 1 UNK -0.0700 7 C4 -1.5572 -2.2669 -3.2144 C.3 1 UNK 0.1000 8 C5 -3.0680 -2.5083 -3.2016 C.3 1 UNK -0.0363 9 C6 -1.1068 -1.9291 -4.6371 C.3 1 UNK -0.0363 10 C7 -0.8352 -3.5284 -2.7369 C.3 1 UNK -0.0363 11 S -2.3540 -2.6317 -0.3722 S.3 1 UNK 0.1474 12 C8 -3.5319 -1.7155 0.6625 C.3 1 UNK 0.1165 13 N2 -2.8004 -0.7132 1.4361 N.am 1 UNK -0.2387 14 C9 -3.2651 -0.4155 2.7220 C.ar 1 UNK 0.0389 15 C10 -4.4585 0.2749 2.8880 C.ar 1 UNK -0.0402 16 C11 -4.9147 0.5669 4.1586 C.ar 1 UNK -0.0600 17 C12 -4.1844 0.1725 5.2646 C.ar 1 UNK -0.0616 18 C13 -2.9954 -0.5147 5.1026 C.ar 1 UNK -0.0600 19 C14 -2.5367 -0.8148 3.8348 C.ar 1 UNK -0.0402 20 C15 -1.7212 -0.0691 1.0034 C.2 1 UNK 0.3499 21 O -1.2713 0.7895 1.7371 O.2 1 UNK -0.2482 22 H 0.4589 2.6729 -0.7784 H 1 UNK 0.0249 23 H1 -0.7658 2.3389 0.4222 H 1 UNK 0.0249 24 H2 -1.1400 2.1747 -1.2766 H 1 UNK 0.0249 25 H3 0.4499 0.3056 -1.4462 H 1 UNK 0.0539 26 H4 0.7642 0.7025 1.5282 H 1 UNK 0.0249 27 H5 1.9891 1.0366 0.3277 H 1 UNK 0.0249 28 H6 1.4604 -0.6059 0.6028 H 1 UNK 0.0249 29 H7 -3.5730 -1.6261 -3.5355 H 1 UNK 0.0254 30 H8 -3.3830 -2.7446 -2.2067 H 1 UNK 0.0254 31 H9 -3.3045 -3.3231 -3.8536 H 1 UNK 0.0254 32 H10 -1.6118 -1.0468 -4.9711 H 1 UNK 0.0254 33 H11 -1.3434 -2.7439 -5.2891 H 1 UNK 0.0254 34 H12 -0.0502 -1.7604 -4.6461 H 1 UNK 0.0254 35 H13 -1.1502 -3.7646 -1.7420 H 1 UNK 0.0254 36 H14 0.2214 -3.3597 -2.7459 H 1 UNK 0.0254 37 H15 -1.0718 -4.3432 -3.3889 H 1 UNK 0.0254 38 H16 -4.0276 -2.3914 1.3275 H 1 UNK 0.0627 39 H17 -4.2617 -1.2357 0.0443 H 1 UNK 0.0627 40 H18 -5.0039 0.5695 2.0629 H 1 UNK 0.0636 41 H19 -5.8015 1.0799 4.2826 H 1 UNK 0.0618 42 H20 -4.5275 0.3915 6.2130 H 1 UNK 0.0618 43 H21 -2.4502 -0.8036 5.9298 H 1 UNK 0.0618 44 H22 -1.6536 -1.3352 3.7147 H 1 UNK 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 FDBD02009 138 145 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.6028 9.8307 1.6909 C.3 1 UNK -0.0563 2 C1 6.2304 9.1775 1.8320 C.3 1 UNK 0.0048 3 C2 6.2308 7.6715 1.8070 C.2 1 UNK -0.0784 4 C3 7.1036 6.8175 2.3648 C.2 1 UNK -0.0652 5 C4 6.5963 5.4924 2.6131 C.2 1 UNK -0.0578 6 C5 6.8955 4.7473 3.6867 C.2 1 UNK -0.0094 7 C6 8.0759 4.8647 4.5915 C.3 1 UNK 0.0724 8 O 8.1266 3.5949 5.2651 O.3 1 UNK -0.3661 9 C7 6.7367 3.2495 5.4790 C.3 1 UNK 0.1222 10 C8 6.5752 1.7907 5.8893 C.3 1 UNK 0.1052 11 C9 6.7238 0.8450 4.7304 C.2 1 UNK -0.0450 12 C10 6.2642 1.1840 3.5090 C.2 1 UNK -0.0658 13 C11 5.7146 2.5505 3.1369 C.3 1 UNK 0.1099 14 C12 4.2293 2.5225 2.6714 C.2 1 UNK 0.3175 15 O1 3.5442 1.5496 2.5502 O.2 1 UNK -0.2501 16 O2 3.8228 3.8103 2.3547 O.3 1 UNK -0.4606 17 C13 2.4087 4.1182 2.1337 C.3 1 UNK 0.1107 18 C14 2.3495 5.6515 1.9733 C.3 1 UNK 0.0113 19 C15 1.7331 6.3134 3.2065 C.3 1 UNK 0.0690 20 C16 1.7166 7.8602 3.1040 C.3 1 UNK -0.0078 21 C17 3.0753 8.4692 3.4101 C.2 1 UNK -0.0801 22 C18 3.8137 9.3120 2.6508 C.2 1 UNK -0.0475 23 C19 3.2770 9.8719 1.3527 C.3 1 UNK -0.0413 24 C20 5.2887 9.7305 2.9878 C.3 1 UNK 0.0884 25 O3 5.5860 9.3261 4.3452 O.3 1 UNK -0.3432 26 C21 6.8799 9.5809 4.8930 C.3 1 UNK 0.1628 27 C22 7.2438 11.0507 5.0334 C.3 1 UNK 0.0273 28 C23 6.5097 11.7672 6.1835 C.3 1 UNK 0.0915 29 C24 6.3092 10.8657 7.4309 C.3 1 UNK 0.1137 30 C25 7.1931 9.6163 7.3324 C.3 1 UNK 0.0875 31 C26 8.6432 9.7675 7.7356 C.3 1 UNK -0.0361 32 O4 7.0673 8.8686 6.1212 O.3 1 UNK -0.3456 33 O5 4.8982 10.5254 7.5336 O.3 1 UNK -0.3429 34 C27 4.5130 9.8747 8.7559 C.3 1 UNK 0.1626 35 C28 3.0114 9.6674 8.8271 C.3 1 UNK 0.0272 36 C29 2.5171 8.6645 7.7755 C.3 1 UNK 0.0911 37 C30 3.3569 7.3642 7.7592 C.3 1 UNK 0.1073 38 C31 4.8329 7.6922 7.8685 C.3 1 UNK 0.0871 39 C32 5.7096 6.4602 8.0798 C.3 1 UNK -0.0361 40 O6 5.0864 8.5866 8.9585 O.3 1 UNK -0.3456 41 O7 3.1696 6.6503 6.5279 O.3 1 UNK -0.3867 42 O8 1.1420 8.4181 8.1239 O.3 1 UNK -0.3770 43 C33 0.4613 7.5225 7.2612 C.3 1 UNK 0.0369 44 O9 7.2996 12.9462 6.4773 O.3 1 UNK -0.3770 45 C34 6.7386 13.8049 7.4671 C.3 1 UNK 0.0369 46 O10 0.3970 5.8110 3.2834 O.3 1 UNK -0.3413 47 C35 0.3273 4.4392 3.7053 C.3 1 UNK 0.1935 48 C36 -0.8941 3.8847 3.0314 C.2 1 UNK -0.0290 49 C37 -1.8552 3.2041 3.6656 C.2 1 UNK -0.0777 50 C38 -1.8060 2.9478 5.1419 C.3 1 UNK 0.0011 51 C39 -3.0064 3.6420 5.7988 C.3 1 UNK -0.0566 52 C40 -0.4704 3.3879 5.8159 C.3 1 UNK 0.0710 53 C41 0.4844 2.2120 6.2231 C.3 1 UNK -0.0140 54 C42 -0.2127 1.2658 7.2386 C.3 1 UNK -0.0478 55 C43 0.7112 0.2171 7.8578 C.3 1 UNK -0.0527 56 C44 1.9582 0.8451 8.4591 C.3 1 UNK -0.0530 57 C45 2.6961 1.6467 7.4010 C.3 1 UNK -0.0527 58 C46 1.8049 2.7461 6.8292 C.3 1 UNK -0.0478 59 O11 0.1974 4.4634 5.1362 O.3 1 UNK -0.3409 60 C47 1.5628 3.6127 3.3023 C.3 1 UNK 0.0426 61 C48 5.9841 3.6523 4.2067 C.3 1 UNK 0.1344 62 O12 4.7711 4.2523 4.6905 O.3 1 UNK -0.3804 63 C49 7.3905 -0.4739 4.9985 C.3 1 UNK -0.0413 64 O13 7.5188 1.4918 6.9192 O.3 1 UNK -0.3848 65 H 8.1347 9.3723 0.8835 H 1 UNK 0.0236 66 H1 8.1538 9.7028 2.5992 H 1 UNK 0.0236 67 H2 7.4820 10.8749 1.4911 H 1 UNK 0.0236 68 H3 5.7774 9.5081 0.9207 H 1 UNK 0.0369 69 H4 5.4519 7.2355 1.2891 H 1 UNK 0.0576 70 H5 8.0706 7.0913 2.5994 H 1 UNK 0.0615 71 H6 5.9555 5.0868 1.9132 H 1 UNK 0.0619 72 H7 7.9400 5.6617 5.2924 H 1 UNK 0.0608 73 H8 8.9793 5.0864 4.0627 H 1 UNK 0.0608 74 H9 6.3138 3.7811 6.3057 H 1 UNK 0.0658 75 H10 5.5795 1.6540 6.2565 H 1 UNK 0.0667 76 H11 6.2875 0.4616 2.7723 H 1 UNK 0.0581 77 H12 6.2846 2.8370 2.2779 H 1 UNK 0.0489 78 H13 2.0090 3.6345 1.2670 H 1 UNK 0.0736 79 H14 1.7557 5.8900 1.1157 H 1 UNK 0.0326 80 H15 3.3476 6.0185 1.8552 H 1 UNK 0.0326 81 H16 2.3105 6.0861 4.0782 H 1 UNK 0.0601 82 H17 1.0016 8.2444 3.8012 H 1 UNK 0.0332 83 H18 1.4582 8.1206 2.0988 H 1 UNK 0.0332 84 H19 3.4899 8.2049 4.3175 H 1 UNK 0.0573 85 H20 2.2717 9.5354 1.2077 H 1 UNK 0.0275 86 H21 3.8865 9.5355 0.5401 H 1 UNK 0.0275 87 H22 3.2931 10.9411 1.3917 H 1 UNK 0.0275 88 H23 5.4565 10.7872 2.9921 H 1 UNK 0.0650 89 H24 7.5690 9.2071 4.1648 H 1 UNK 0.0911 90 H25 7.0008 11.5472 4.1172 H 1 UNK 0.0340 91 H26 8.2892 11.0924 5.2577 H 1 UNK 0.0340 92 H27 5.5131 12.0266 5.8929 H 1 UNK 0.0624 93 H28 6.6032 11.3862 8.3183 H 1 UNK 0.0649 94 H29 6.7509 9.0281 8.1092 H 1 UNK 0.0621 95 H30 9.1587 10.3502 7.0010 H 1 UNK 0.0255 96 H31 9.0964 8.8008 7.8064 H 1 UNK 0.0255 97 H32 8.7002 10.2585 8.6846 H 1 UNK 0.0255 98 H33 4.8758 10.5437 9.5080 H 1 UNK 0.0910 99 H34 2.5252 10.6065 8.6638 H 1 UNK 0.0340 100 H35 2.7785 9.2730 9.7941 H 1 UNK 0.0340 101 H36 2.6151 9.0519 6.7829 H 1 UNK 0.0624 102 H37 3.0358 6.7671 8.5870 H 1 UNK 0.0645 103 H38 5.0848 8.1440 6.9318 H 1 UNK 0.0621 104 H39 5.4629 6.0031 9.0153 H 1 UNK 0.0255 105 H40 6.7391 6.7518 8.0858 H 1 UNK 0.0255 106 H41 5.5412 5.7623 7.2864 H 1 UNK 0.0255 107 H42 3.4642 7.2018 5.7863 H 1 UNK 0.2100 108 H43 -0.5475 7.4015 7.5967 H 1 UNK 0.0524 109 H44 0.9562 6.5738 7.2695 H 1 UNK 0.0524 110 H45 0.4615 7.9162 6.2663 H 1 UNK 0.0524 111 H46 7.3848 14.6441 7.6189 H 1 UNK 0.0524 112 H47 6.6304 13.2672 8.3859 H 1 UNK 0.0524 113 H48 5.7795 14.1479 7.1395 H 1 UNK 0.0524 114 H49 -0.9987 4.0381 2.0162 H 1 UNK 0.0622 115 H50 -2.6552 2.8443 3.1219 H 1 UNK 0.0574 116 H51 -1.8543 1.8888 5.2874 H 1 UNK 0.0365 117 H52 -2.9378 4.6981 5.6412 H 1 UNK 0.0236 118 H53 -3.0060 3.4373 6.8490 H 1 UNK 0.0236 119 H54 -3.9126 3.2747 5.3642 H 1 UNK 0.0236 120 H55 -0.7852 3.7990 6.7523 H 1 UNK 0.0605 121 H56 0.7157 1.6628 5.3344 H 1 UNK 0.0326 122 H57 -1.0058 0.7565 6.7322 H 1 UNK 0.0269 123 H58 -0.5599 1.8811 8.0422 H 1 UNK 0.0269 124 H59 1.0051 -0.4768 7.0982 H 1 UNK 0.0265 125 H60 0.1758 -0.2747 8.6429 H 1 UNK 0.0265 126 H61 2.5997 0.0737 8.8310 H 1 UNK 0.0265 127 H62 1.6735 1.4963 9.2590 H 1 UNK 0.0265 128 H63 2.9946 0.9910 6.6099 H 1 UNK 0.0265 129 H64 3.5525 2.1019 7.8530 H 1 UNK 0.0265 130 H65 2.3475 3.2584 6.0624 H 1 UNK 0.0269 131 H66 1.5421 3.3938 7.6393 H 1 UNK 0.0269 132 H67 1.2209 2.6313 3.0477 H 1 UNK 0.0357 133 H68 2.2132 3.6698 4.1500 H 1 UNK 0.0357 134 H69 4.2298 4.5389 3.9383 H 1 UNK 0.2108 135 H70 7.6728 -0.5279 6.0292 H 1 UNK 0.0275 136 H71 8.2623 -0.5641 4.3847 H 1 UNK 0.0275 137 H72 6.7114 -1.2693 4.7726 H 1 UNK 0.0275 138 H73 8.4187 1.6177 6.5797 H 1 UNK 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 FDBD02040 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0719 0.9551 -0.4293 C.3 1 UNK 0.0788 2 O 0.1023 1.2438 0.9699 O.3 1 UNK -0.4951 3 C1 0.7016 0.3284 1.7759 C.ar 1 UNK 0.1201 4 C2 1.2543 -0.8214 1.2307 C.ar 1 UNK -0.0197 5 C3 1.8634 -1.7502 2.0521 C.ar 1 UNK -0.0544 6 C4 1.9221 -1.5349 3.4166 C.ar 1 UNK -0.0357 7 C5 1.3716 -0.3901 3.9625 C.ar 1 UNK -0.0544 8 C6 0.7668 0.5447 3.1447 C.ar 1 UNK -0.0197 9 C7 2.5867 -2.5500 4.3104 C.3 1 UNK 0.0559 10 C8 1.5366 -3.2880 5.1001 C.ar 1 UNK -0.0357 11 C9 0.3673 -3.6933 4.4834 C.ar 1 UNK -0.0544 12 C10 -0.5969 -4.3700 5.2051 C.ar 1 UNK -0.0197 13 C11 -0.3912 -4.6428 6.5497 C.ar 1 UNK 0.1201 14 C12 0.7829 -4.2351 7.1661 C.ar 1 UNK -0.0197 15 C13 1.7465 -3.5637 6.4386 C.ar 1 UNK -0.0544 16 O1 -1.3384 -5.3080 7.2619 O.3 1 UNK -0.4951 17 C14 -1.0589 -5.5542 8.6415 C.3 1 UNK 0.0788 18 C15 3.3743 -3.5445 3.4551 C.3 1 UNK 0.2012 19 Cl 4.4944 -2.6450 2.3655 Cl 1 UNK -0.0824 20 Cl1 4.3272 -4.6368 4.5274 Cl 1 UNK -0.0824 21 Cl2 2.2296 -4.5238 2.4644 Cl 1 UNK -0.0824 22 H -0.4241 1.7496 -0.9467 H 1 UNK 0.0660 23 H1 -0.4557 0.0387 -0.5930 H 1 UNK 0.0660 24 H2 1.0727 0.8608 -0.7959 H 1 UNK 0.0660 25 H3 1.2104 -0.9827 0.2123 H 1 UNK 0.0654 26 H4 2.2750 -2.6055 1.6469 H 1 UNK 0.0622 27 H5 1.4125 -0.2338 4.9818 H 1 UNK 0.0622 28 H6 0.3638 1.4032 3.5517 H 1 UNK 0.0654 29 H7 3.2534 -2.0512 4.9825 H 1 UNK 0.0439 30 H8 0.2147 -3.4901 3.4832 H 1 UNK 0.0622 31 H9 -1.4695 -4.6723 4.7444 H 1 UNK 0.0654 32 H10 0.9363 -4.4332 8.1672 H 1 UNK 0.0654 33 H11 2.6237 -3.2677 6.8946 H 1 UNK 0.0622 34 H12 -1.8788 -6.0813 9.0830 H 1 UNK 0.0660 35 H13 -0.9191 -4.6226 9.1489 H 1 UNK 0.0660 36 H14 -0.1695 -6.1431 8.7257 H 1 UNK 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 FDBD02230 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9501 3.1352 1.0268 C.2 1 UNK -0.0982 2 C1 3.6539 2.2053 0.1529 C.2 1 UNK -0.0626 3 C2 2.8167 2.5442 -1.0534 C.3 1 UNK -0.0426 4 C3 4.1503 0.7967 0.3540 C.3 1 UNK 0.0351 5 N 3.1156 0.0051 1.0328 N.pl3 1 UNK -0.2846 6 C4 3.5331 -1.3106 1.2146 C.ar 1 UNK 0.3201 7 C5 4.0513 -1.8359 2.3548 C.ar 1 UNK 0.1760 8 C6 4.3395 -3.1953 2.1109 C.ar 1 UNK 0.1969 9 C7 4.8994 -4.1179 3.0522 C.1 1 UNK 0.1239 10 N1 5.3436 -4.8497 3.7989 N.1 1 UNK -0.1891 11 N2 4.0030 -3.4688 0.8646 N.ar 1 UNK -0.1443 12 N3 3.4894 -2.3031 0.2823 N.ar 1 UNK -0.0508 13 C8 3.0203 -2.1775 -1.0323 C.ar 1 UNK 0.2760 14 C9 3.9163 -1.9788 -2.0754 C.ar 1 UNK 0.1168 15 C10 3.4501 -1.8558 -3.3709 C.ar 1 UNK -0.0252 16 C11 2.0937 -1.9298 -3.6293 C.ar 1 UNK 0.0580 17 C12 1.1990 -2.1274 -2.5937 C.ar 1 UNK -0.0252 18 C13 1.6585 -2.2570 -1.2964 C.ar 1 UNK 0.1168 19 Cl 0.5344 -2.5050 0.0031 Cl 1 UNK -0.0766 20 C14 1.5892 -1.7942 -5.0428 C.3 1 UNK 0.4175 21 F 1.5350 -3.0574 -5.6418 F 1 UNK -0.1659 22 F1 0.3094 -1.2294 -5.0291 F 1 UNK -0.1659 23 F2 2.4549 -0.9701 -5.7699 F 1 UNK -0.1659 24 Cl1 5.6194 -1.8847 -1.7521 Cl 1 UNK -0.0766 25 S 4.3167 -0.9735 3.8682 S.O 1 UNK 0.1680 26 O 4.4210 0.3807 3.4504 O.2 1 UNK -0.2432 27 C15 2.7525 -1.2140 4.7547 C.3 1 UNK 0.4769 28 F3 2.5310 -2.5820 4.9470 F 1 UNK -0.1582 29 F4 2.8169 -0.5730 5.9965 F 1 UNK -0.1582 30 F5 1.7032 -0.6727 4.0043 F 1 UNK -0.1582 31 H 3.6102 4.0998 0.8891 H 1 UNK 0.0535 32 H1 4.5234 2.9031 1.8529 H 1 UNK 0.0535 33 H2 2.5584 3.5823 -1.0281 H 1 UNK 0.0275 34 H3 1.9241 1.9543 -1.0452 H 1 UNK 0.0275 35 H4 3.3732 2.3367 -1.9435 H 1 UNK 0.0275 36 H5 5.0370 0.8131 0.9527 H 1 UNK 0.0509 37 H6 4.3698 0.3568 -0.5964 H 1 UNK 0.0509 38 H7 2.2429 0.3581 1.3209 H 1 UNK 0.1519 39 H8 4.0969 -4.3423 0.4203 H 1 UNK 0.2380 40 H9 4.1152 -1.7086 -4.1462 H 1 UNK 0.0640 41 H10 0.1870 -2.1782 -2.7895 H 1 UNK 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 ar 7 6 7 ar 8 7 8 ar 9 7 25 1 10 8 9 1 11 8 11 ar 12 9 10 3 13 11 12 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 14 24 1 19 15 16 ar 20 16 17 ar 21 16 20 1 22 17 18 ar 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 FDBD02266 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9526 -1.9745 -3.1251 C.3 1 UNK -0.0585 2 C1 0.8964 -1.9260 -2.0192 C.3 1 UNK -0.0156 3 C2 0.2151 -3.2579 -1.6985 C.3 1 UNK -0.0585 4 C3 1.1310 -0.9550 -0.8603 C.3 1 UNK 0.0677 5 C4 2.3847 -0.1195 -0.8955 C.2 1 UNK 0.3128 6 O 2.3069 1.0861 -0.9132 O.2 1 UNK -0.2504 7 O1 3.5878 -0.7147 -0.9073 O.3 1 UNK -0.4412 8 C5 4.7519 0.1525 -0.9414 C.3 1 UNK 0.2129 9 C6 5.1697 0.4674 0.4345 C.1 1 UNK 0.1123 10 N 5.4921 0.7104 1.4963 N.1 1 UNK -0.1923 11 C7 5.8773 -0.5455 -1.6608 C.ar 1 UNK 0.0103 12 C8 6.0300 -1.9147 -1.5406 C.ar 1 UNK -0.0538 13 C9 7.0610 -2.5581 -2.1996 C.ar 1 UNK -0.0579 14 C10 7.9420 -1.8343 -2.9798 C.ar 1 UNK -0.0193 15 C11 7.7910 -0.4606 -3.1020 C.ar 1 UNK 0.1288 16 C12 6.7518 0.1820 -2.4440 C.ar 1 UNK -0.0116 17 O2 8.6561 0.2536 -3.8687 O.3 1 UNK -0.4560 18 C13 8.4296 1.5855 -4.0143 C.ar 1 UNK 0.1284 19 C14 8.8077 2.4683 -3.0127 C.ar 1 UNK -0.0193 20 C15 8.5761 3.8218 -3.1631 C.ar 1 UNK -0.0583 21 C16 7.9678 4.2971 -4.3103 C.ar 1 UNK -0.0615 22 C17 7.5896 3.4195 -5.3096 C.ar 1 UNK -0.0583 23 C18 7.8249 2.0658 -5.1671 C.ar 1 UNK -0.0193 24 C19 0.0526 -0.6550 -1.9034 C.3 1 UNK -0.0156 25 C20 0.3296 0.4703 -2.9023 C.3 1 UNK -0.0585 26 C21 -1.4077 -0.8131 -1.4753 C.3 1 UNK -0.0585 27 H 1.6619 -2.6909 -3.8648 H 1 UNK 0.0235 28 H1 2.8954 -2.2574 -2.7057 H 1 UNK 0.0235 29 H2 2.0391 -1.0091 -3.5783 H 1 UNK 0.0235 30 H3 0.1159 -3.8328 -2.5954 H 1 UNK 0.0235 31 H4 -0.7541 -3.0723 -1.2848 H 1 UNK 0.0235 32 H5 0.8070 -3.8001 -0.9910 H 1 UNK 0.0235 33 H6 1.1501 -1.0395 0.2062 H 1 UNK 0.0424 34 H7 4.5070 1.0582 -1.4559 H 1 UNK 0.0948 35 H8 5.3732 -2.4571 -0.9580 H 1 UNK 0.0622 36 H9 7.1727 -3.5800 -2.1087 H 1 UNK 0.0619 37 H10 8.7117 -2.3150 -3.4712 H 1 UNK 0.0654 38 H11 6.6326 1.2026 -2.5398 H 1 UNK 0.0658 39 H12 9.2615 2.1140 -2.1562 H 1 UNK 0.0654 40 H13 8.8573 4.4788 -2.4186 H 1 UNK 0.0619 41 H14 7.7958 5.3086 -4.4208 H 1 UNK 0.0618 42 H15 7.1311 3.7761 -6.1626 H 1 UNK 0.0619 43 H16 7.5512 1.4122 -5.9174 H 1 UNK 0.0654 44 H17 1.3742 0.4933 -3.1330 H 1 UNK 0.0235 45 H18 0.0381 1.4067 -2.4745 H 1 UNK 0.0235 46 H19 -0.2298 0.2979 -3.7980 H 1 UNK 0.0235 47 H20 -1.4900 -1.6226 -0.7804 H 1 UNK 0.0235 48 H21 -2.0112 -1.0181 -2.3348 H 1 UNK 0.0235 49 H22 -1.7432 0.0908 -1.0113 H 1 UNK 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 FDBD01883 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK -0.0130 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.1104 3 N 0.0215 -0.6569 1.1188 N.2 1 UNK -0.0712 4 O 0.0234 -0.0536 2.1769 O.3 1 UNK -0.2984 5 C2 0.0441 -0.7924 3.3013 C.2 1 UNK 0.4258 6 O1 0.0599 -2.0056 3.2310 O.2 1 UNK -0.2241 7 N1 0.0472 -0.1871 4.5054 N.am 1 UNK -0.2824 8 C3 0.0698 -0.9915 5.7296 C.3 1 UNK 0.0033 9 S -0.0005 -0.8768 -1.5287 S.3 1 UNK -0.1107 10 C4 0.0284 -2.5808 -0.9190 C.3 1 UNK -0.0123 11 H 1.0042 1.8801 0.0026 H 1 UNK 0.0299 12 H1 -0.5455 1.8639 -0.8728 H 1 UNK 0.0299 13 H2 -0.5286 1.8543 0.9071 H 1 UNK 0.0299 14 H3 0.0346 0.7812 4.5615 H 1 UNK 0.1517 15 H4 -0.8113 -1.6325 5.7595 H 1 UNK 0.0427 16 H5 0.9684 -1.6083 5.7426 H 1 UNK 0.0427 17 H6 0.0690 -0.3322 6.5976 H 1 UNK 0.0427 18 H7 0.9263 -2.7376 -0.3213 H 1 UNK 0.0344 19 H8 -0.8534 -2.7618 -0.3044 H 1 UNK 0.0344 20 H9 0.0298 -3.2691 -1.7642 H 1 UNK 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 FDBD01865 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.2247 1.8307 0.0145 C.3 1 UNK 0.0126 2 C1 0.0957 0.3062 0.0029 C.3 1 UNK 0.2486 3 C2 -1.3768 -0.1069 -0.0399 C.3 1 UNK 0.0126 4 O 0.8141 -0.2539 -1.1121 O.3 1 UNK -0.4480 5 C3 2.0665 -0.5237 -0.6406 C.ar 1 UNK 0.1705 6 C4 3.2625 -0.7686 -1.2984 C.ar 1 UNK -0.0159 7 C5 4.4130 -1.0203 -0.5752 C.ar 1 UNK -0.0546 8 C6 4.3774 -1.0290 0.8067 C.ar 1 UNK -0.0153 9 C7 3.1862 -0.7842 1.4727 C.ar 1 UNK 0.1784 10 C8 2.0266 -0.5311 0.7497 C.ar 1 UNK 0.2089 11 O1 0.7487 -0.2657 1.1517 O.3 1 UNK -0.4444 12 O2 3.1523 -0.7929 2.8324 O.3 1 UNK -0.4077 13 C9 2.7998 -1.9481 3.4277 C.2 1 UNK 0.4055 14 O3 2.4410 -2.8939 2.7543 O.2 1 UNK -0.2260 15 N 2.8448 -2.0555 4.7704 N.am 1 UNK -0.2838 16 C10 2.4613 -3.3123 5.4181 C.3 1 UNK 0.0032 17 H 1.2793 2.1062 0.0078 H 1 UNK 0.0304 18 H1 -0.2642 2.2435 -0.8679 H 1 UNK 0.0304 19 H2 -0.2491 2.2286 0.9119 H 1 UNK 0.0304 20 H3 -1.8408 0.2944 -0.9408 H 1 UNK 0.0304 21 H4 -1.4490 -1.1945 -0.0476 H 1 UNK 0.0304 22 H5 -1.8898 0.2850 0.8384 H 1 UNK 0.0304 23 H6 3.2948 -0.7631 -2.3779 H 1 UNK 0.0655 24 H7 5.3425 -1.2111 -1.0911 H 1 UNK 0.0620 25 H8 5.2786 -1.2265 1.3682 H 1 UNK 0.0655 26 H9 3.1312 -1.3005 5.3080 H 1 UNK 0.1517 27 H10 1.4265 -3.5480 5.1697 H 1 UNK 0.0427 28 H11 3.1108 -4.1145 5.0679 H 1 UNK 0.0427 29 H12 2.5612 -3.2095 6.4986 H 1 UNK 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 FDBD01840 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0195 1.5858 0.0108 As 1 UNK 0.0000 2 O 1.5864 2.1782 -0.0014 O.2 1 UNK 0.0000 3 O1 -0.8473 2.1528 -1.3761 O.3 1 UNK 0.0000 4 H 0.0000 0.0000 0.0000 H 1 UNK 0.0000 5 H1 -0.8601 3.1227 -1.3710 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBD02257 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.2330 -1.4493 2.2378 C.3 1 UNK -0.0440 2 C1 -4.1842 -2.5226 2.0995 C.2 1 UNK -0.0793 3 C2 -2.9142 -2.2014 2.0996 C.2 1 UNK -0.0809 4 C3 -2.5020 -0.7585 2.2380 C.3 1 UNK -0.0033 5 C4 -1.0133 -0.4648 2.4341 C.3 1 UNK 0.0689 6 C5 -0.0715 -1.6405 2.4741 C.2 1 UNK 0.3129 7 O 0.7341 -1.7997 1.5878 O.2 1 UNK -0.2504 8 O1 -0.1275 -2.5109 3.4944 O.3 1 UNK -0.4412 9 C6 0.8098 -3.6196 3.4674 C.3 1 UNK 0.2129 10 C7 2.0493 -3.2311 4.1599 C.1 1 UNK 0.1123 11 N 3.0059 -2.9314 4.6943 N.1 1 UNK -0.1923 12 C8 0.1993 -4.8105 4.1603 C.ar 1 UNK 0.0103 13 C9 -0.6310 -4.6248 5.2505 C.ar 1 UNK -0.0538 14 C10 -1.1930 -5.7151 5.8882 C.ar 1 UNK -0.0579 15 C11 -0.9259 -6.9936 5.4377 C.ar 1 UNK -0.0193 16 C12 -0.0933 -7.1827 4.3442 C.ar 1 UNK 0.1288 17 C13 0.4650 -6.0862 3.7024 C.ar 1 UNK -0.0116 18 O2 0.1710 -8.4391 3.8992 O.3 1 UNK -0.4560 19 C14 1.0771 -8.5834 2.8968 C.ar 1 UNK 0.1284 20 C15 2.4350 -8.5031 3.1705 C.ar 1 UNK -0.0193 21 C16 3.3540 -8.6502 2.1497 C.ar 1 UNK -0.0583 22 C17 2.9217 -8.8767 0.8560 C.ar 1 UNK -0.0615 23 C18 1.5691 -8.9567 0.5804 C.ar 1 UNK -0.0583 24 C19 0.6461 -8.8170 1.5987 C.ar 1 UNK -0.0193 25 C20 -1.6868 -0.1443 1.0982 C.3 1 UNK -0.0144 26 C21 -1.3525 -1.0420 -0.0948 C.3 1 UNK -0.0585 27 C22 -1.9338 1.3289 0.7671 C.3 1 UNK -0.0585 28 C23 -4.5965 -3.9655 1.9612 C.3 1 UNK -0.0440 29 H -4.7573 -0.4948 2.3240 H 1 UNK 0.0274 30 H1 -5.8205 -1.6353 3.1125 H 1 UNK 0.0274 31 H2 -5.8659 -1.4558 1.3751 H 1 UNK 0.0274 32 H3 -2.1960 -2.9364 2.0049 H 1 UNK 0.0575 33 H4 -3.4006 -0.4930 2.7547 H 1 UNK 0.0356 34 H5 -0.4385 0.0914 3.1449 H 1 UNK 0.0425 35 H6 1.0330 -3.8734 2.4522 H 1 UNK 0.0948 36 H7 -0.8315 -3.6706 5.5886 H 1 UNK 0.0622 37 H8 -1.8125 -5.5739 6.7014 H 1 UNK 0.0619 38 H9 -1.3454 -7.8072 5.9142 H 1 UNK 0.0654 39 H10 1.0781 -6.2239 2.8838 H 1 UNK 0.0658 40 H11 2.7581 -8.3336 4.1358 H 1 UNK 0.0654 41 H12 4.3641 -8.5910 2.3528 H 1 UNK 0.0619 42 H13 3.6098 -8.9862 0.0947 H 1 UNK 0.0618 43 H14 1.2488 -9.1209 -0.3868 H 1 UNK 0.0619 44 H15 -0.3630 -8.8863 1.3942 H 1 UNK 0.0654 45 H16 -1.1995 -2.0449 0.2453 H 1 UNK 0.0235 46 H17 -0.4621 -0.6868 -0.5700 H 1 UNK 0.0235 47 H18 -2.1622 -1.0222 -0.7940 H 1 UNK 0.0235 48 H19 -2.1578 1.8639 1.6663 H 1 UNK 0.0235 49 H20 -2.7582 1.4089 0.0897 H 1 UNK 0.0235 50 H21 -1.0581 1.7443 0.3137 H 1 UNK 0.0235 51 H22 -5.6640 -4.0349 1.9818 H 1 UNK 0.0274 52 H23 -4.1865 -4.5328 2.7705 H 1 UNK 0.0274 53 H24 -4.2317 -4.3533 1.0331 H 1 UNK 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 FDBD02306 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9645 4.1194 2.3479 C.3 1 UNK -0.0537 2 C1 1.5348 2.7008 2.2925 C.3 1 UNK 0.0135 3 C2 1.9588 2.2664 3.6970 C.3 1 UNK -0.0537 4 C3 0.4666 1.7420 1.7629 C.3 1 UNK 0.0572 5 O -0.6678 1.7658 2.6317 O.3 1 UNK -0.3743 6 C4 -1.7295 0.9000 2.2251 C.3 1 UNK 0.0728 7 C5 -2.8673 1.0048 3.2077 C.ar 1 UNK -0.0185 8 C6 -2.9091 0.1683 4.3081 C.ar 1 UNK -0.0562 9 C7 -3.9512 0.2621 5.2117 C.ar 1 UNK -0.0580 10 C8 -4.9542 1.1922 5.0171 C.ar 1 UNK -0.0193 11 C9 -4.9146 2.0326 3.9140 C.ar 1 UNK 0.1288 12 C10 -3.8644 1.9402 3.0116 C.ar 1 UNK -0.0140 13 O1 -5.8999 2.9482 3.7203 O.3 1 UNK -0.4560 14 C11 -5.8785 3.6752 2.5724 C.ar 1 UNK 0.1284 15 C12 -6.5159 3.1985 1.4358 C.ar 1 UNK -0.0193 16 C13 -6.4926 3.9394 0.2703 C.ar 1 UNK -0.0583 17 C14 -5.8344 5.1550 0.2354 C.ar 1 UNK -0.0615 18 C15 -5.1981 5.6321 1.3664 C.ar 1 UNK -0.0583 19 C16 -5.2240 4.8982 2.5364 C.ar 1 UNK -0.0193 20 C17 2.7311 2.6757 1.3763 C.ar 1 UNK -0.0393 21 C18 2.7256 1.8650 0.2563 C.ar 1 UNK -0.0545 22 C19 3.8212 1.8398 -0.5849 C.ar 1 UNK -0.0194 23 C20 4.9272 2.6292 -0.3053 C.ar 1 UNK 0.1281 24 C21 4.9300 3.4421 0.8189 C.ar 1 UNK -0.0194 25 C22 3.8299 3.4676 1.6542 C.ar 1 UNK -0.0545 26 O2 6.0063 2.6059 -1.1310 O.3 1 UNK -0.4236 27 C23 7.1092 3.4445 -0.7810 C.3 1 UNK 0.4611 28 Br 8.5380 3.2391 -2.1158 Br 1 UNK 0.0416 29 F 6.6891 4.7785 -0.7491 F 1 UNK -0.1530 30 F1 7.5925 3.0775 0.4795 F 1 UNK -0.1530 31 H 0.1151 4.1372 2.9984 H 1 UNK 0.0239 32 H1 0.6680 4.4232 1.3657 H 1 UNK 0.0239 33 H2 1.7116 4.7899 2.7183 H 1 UNK 0.0239 34 H3 1.1094 2.2842 4.3475 H 1 UNK 0.0239 35 H4 2.7059 2.9369 4.0674 H 1 UNK 0.0239 36 H5 2.3576 1.2743 3.6583 H 1 UNK 0.0239 37 H6 0.8655 0.7499 1.7242 H 1 UNK 0.0568 38 H7 0.1701 2.0458 0.7807 H 1 UNK 0.0568 39 H8 -1.3753 -0.1093 2.1958 H 1 UNK 0.0610 40 H9 -2.0708 1.1866 1.2523 H 1 UNK 0.0610 41 H10 -2.1610 -0.5273 4.4550 H 1 UNK 0.0621 42 H11 -3.9800 -0.3631 6.0322 H 1 UNK 0.0619 43 H12 -5.7321 1.2617 5.6917 H 1 UNK 0.0654 44 H13 -3.8285 2.5698 2.1947 H 1 UNK 0.0658 45 H14 -7.0070 2.2912 1.4612 H 1 UNK 0.0654 46 H15 -6.9668 3.5854 -0.5752 H 1 UNK 0.0619 47 H16 -5.8181 5.7071 -0.6364 H 1 UNK 0.0618 48 H17 -4.7034 6.5373 1.3365 H 1 UNK 0.0619 49 H18 -4.7570 5.2592 3.3829 H 1 UNK 0.0654 50 H19 1.9024 1.2783 0.0485 H 1 UNK 0.0622 51 H20 3.8169 1.2343 -1.4206 H 1 UNK 0.0654 52 H21 5.7532 4.0273 1.0310 H 1 UNK 0.0654 53 H22 3.8283 4.0782 2.4862 H 1 UNK 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 FDBD01990 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2638 -0.7698 1.5088 C.3 1 UNK -0.0245 2 C1 1.8747 -2.1594 1.3172 C.3 1 UNK 0.1328 3 C2 2.3104 -2.3285 -0.1396 C.3 1 UNK 0.1261 4 O 3.1926 -1.2636 -0.4997 O.3 1 UNK -0.4883 5 C3 3.6752 -1.2648 -1.7709 C.ar 1 UNK 0.1209 6 C4 3.3017 -2.2675 -2.6535 C.ar 1 UNK -0.0165 7 C5 3.7918 -2.2689 -3.9448 C.ar 1 UNK -0.0159 8 C6 4.6577 -1.2673 -4.3591 C.ar 1 UNK 0.1287 9 C7 5.0312 -0.2645 -3.4762 C.ar 1 UNK -0.0159 10 C8 4.5365 -0.2602 -2.1867 C.ar 1 UNK -0.0165 11 O1 5.1406 -1.2688 -5.6300 O.3 1 UNK -0.4560 12 C9 4.6659 -2.2061 -6.4917 C.ar 1 UNK 0.1284 13 C10 3.5321 -1.9445 -7.2476 C.ar 1 UNK -0.0193 14 C11 3.0519 -2.8990 -8.1232 C.ar 1 UNK -0.0583 15 C12 3.6998 -4.1143 -8.2464 C.ar 1 UNK -0.0615 16 C13 4.8296 -4.3776 -7.4940 C.ar 1 UNK -0.0583 17 C14 5.3175 -3.4243 -6.6215 C.ar 1 UNK -0.0193 18 O2 3.0097 -2.3030 2.1735 O.3 1 UNK -0.4699 19 C15 2.7849 -2.7992 3.4161 C.ar 1 UNK 0.2150 20 C16 3.8478 -2.9566 4.2967 C.ar 1 UNK -0.0000 21 C17 3.6051 -3.4633 5.5613 C.ar 1 UNK -0.0553 22 C18 2.3011 -3.7963 5.9020 C.ar 1 UNK -0.0434 23 C19 1.2934 -3.6134 4.9764 C.ar 1 UNK 0.0314 24 N 1.5553 -3.1233 3.7794 N.ar 1 UNK -0.2213 25 H 0.4140 -0.6623 0.8676 H 1 UNK 0.0266 26 H1 1.9911 -0.0238 1.2651 H 1 UNK 0.0266 27 H2 0.9591 -0.6515 2.5277 H 1 UNK 0.0266 28 H3 1.1474 -2.9054 1.5609 H 1 UNK 0.0765 29 H4 1.4491 -2.3081 -0.7741 H 1 UNK 0.0734 30 H5 2.8159 -3.2646 -0.2543 H 1 UNK 0.0734 31 H6 2.6576 -3.0126 -2.3453 H 1 UNK 0.0655 32 H7 3.5139 -3.0150 -4.6014 H 1 UNK 0.0655 33 H8 5.6787 0.4783 -3.7829 H 1 UNK 0.0655 34 H9 4.8077 0.4905 -1.5325 H 1 UNK 0.0655 35 H10 3.0480 -1.0377 -7.1558 H 1 UNK 0.0654 36 H11 2.2089 -2.7048 -8.6859 H 1 UNK 0.0619 37 H12 3.3395 -4.8261 -8.9011 H 1 UNK 0.0618 38 H13 5.3088 -5.2871 -7.5844 H 1 UNK 0.0619 39 H14 6.1659 -3.6179 -6.0667 H 1 UNK 0.0654 40 H15 4.8056 -2.6991 4.0115 H 1 UNK 0.0671 41 H16 4.3758 -3.5907 6.2357 H 1 UNK 0.0620 42 H17 2.0874 -4.1765 6.8373 H 1 UNK 0.0633 43 H18 0.3230 -3.8631 5.2236 H 1 UNK 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 FDBD01879 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0457 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0489 3 C2 0.7421 -0.5109 1.2415 C.3 1 UNK -0.0457 4 C3 -1.4117 -0.5257 0.0127 C.2 1 UNK 0.0601 5 N -2.3955 0.2925 0.0265 N.2 1 UNK -0.0842 6 O -3.5381 -0.1291 0.0351 O.3 1 UNK -0.2994 7 C4 -4.5267 0.7848 0.0495 C.2 1 UNK 0.4257 8 O1 -4.2585 1.9700 0.0533 O.2 1 UNK -0.2241 9 N1 -5.8138 0.3851 0.0596 N.am 1 UNK -0.2824 10 C5 -6.8895 1.3795 0.0753 C.3 1 UNK 0.0033 11 S 0.8511 -0.5891 -1.4904 S.3 1 UNK -0.1522 12 C6 2.5084 0.1298 -1.3253 C.3 1 UNK -0.0172 13 H 1.0039 1.9031 0.0027 H 1 UNK 0.0246 14 H1 -0.5459 1.8868 -0.8726 H 1 UNK 0.0246 15 H2 -0.5289 1.8773 0.9072 H 1 UNK 0.0246 16 H3 0.2319 -0.1594 2.1383 H 1 UNK 0.0246 17 H4 0.7568 -1.6008 1.2356 H 1 UNK 0.0246 18 H5 1.7647 -0.1336 1.2338 H 1 UNK 0.0246 19 H6 -1.5947 -1.5901 0.0087 H 1 UNK 0.0830 20 H7 -6.0279 -0.5610 0.0566 H 1 UNK 0.1517 21 H8 -6.7990 1.9986 0.9677 H 1 UNK 0.0427 22 H9 -6.8160 2.0082 -0.8121 H 1 UNK 0.0427 23 H10 -7.8538 0.8715 0.0817 H 1 UNK 0.0427 24 H11 2.4309 1.2163 -1.2861 H 1 UNK 0.0341 25 H12 2.9729 -0.2347 -0.4091 H 1 UNK 0.0341 26 H13 3.1173 -0.1604 -2.1816 H 1 UNK 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 FDBD01959 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK 0.1374 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.1374 3 Cl -1.6894 -0.6281 0.0148 Cl 1 UNK -0.1018 4 Cl1 0.8460 -0.5855 -1.4814 Cl 1 UNK -0.1018 5 Cl2 1.6728 2.1498 -0.0024 Cl 1 UNK -0.1018 6 Cl3 -0.8907 2.1230 -1.4503 Cl 1 UNK -0.1018 7 H -0.5196 1.8709 0.8907 H 1 UNK 0.0661 8 H1 0.5196 -0.3586 0.8688 H 1 UNK 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 FDBD01999 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0418 1.3698 0.0940 C.3 1 UNK -0.0613 2 C1 0.1293 -0.1492 0.1590 C.3 1 UNK -0.0305 3 C2 0.8087 -0.6324 -1.0964 C.ar 1 UNK -0.0476 4 C3 0.0495 -0.9908 -2.1961 C.ar 1 UNK -0.0579 5 C4 0.6652 -1.4335 -3.3486 C.ar 1 UNK -0.0493 6 C5 2.0572 -1.5194 -3.4035 C.ar 1 UNK 0.0382 7 C6 2.8172 -1.1563 -2.2906 C.ar 1 UNK -0.0493 8 C7 2.1892 -0.7102 -1.1461 C.ar 1 UNK -0.0579 9 C8 2.7238 -1.9934 -4.6352 C.2 1 UNK 0.2603 10 O 2.0593 -2.3093 -5.6027 O.2 1 UNK -0.2687 11 N 4.0681 -2.0752 -4.6850 N.am 1 UNK -0.2271 12 N1 4.6998 -2.5244 -5.8521 N.am 1 UNK -0.2108 13 C9 5.3523 -1.6507 -6.6442 C.2 1 UNK 0.2632 14 O1 5.9806 -2.0526 -7.6040 O.2 1 UNK -0.2684 15 C10 5.3037 -0.2035 -6.3457 C.ar 1 UNK 0.0389 16 C11 4.1393 0.3669 -5.8291 C.ar 1 UNK -0.0466 17 C12 4.1006 1.7180 -5.5528 C.ar 1 UNK -0.0495 18 C13 2.8444 2.3355 -4.9945 C.3 1 UNK -0.0397 19 C14 5.2127 2.5071 -5.7868 C.ar 1 UNK -0.0559 20 C15 6.3701 1.9480 -6.2988 C.ar 1 UNK -0.0495 21 C16 7.5766 2.8152 -6.5504 C.3 1 UNK -0.0397 22 C17 6.4239 0.5972 -6.5740 C.ar 1 UNK -0.0466 23 C18 4.6510 -3.9438 -6.2115 C.3 1 UNK 0.0482 24 C19 3.8554 -4.7108 -5.1534 C.3 1 UNK -0.0423 25 C20 3.9726 -4.1020 -7.5738 C.3 1 UNK -0.0423 26 C21 6.0741 -4.5011 -6.2828 C.3 1 UNK -0.0423 27 H -0.5242 1.7128 0.9854 H 1 UNK 0.0233 28 H1 -0.6395 1.6254 -0.7559 H 1 UNK 0.0233 29 H2 0.9186 1.8335 0.0071 H 1 UNK 0.0233 30 H3 -0.8311 -0.6129 0.2459 H 1 UNK 0.0311 31 H4 0.7270 -0.4047 1.0089 H 1 UNK 0.0311 32 H5 -0.9797 -0.9268 -2.1542 H 1 UNK 0.0620 33 H6 0.0978 -1.7005 -4.1682 H 1 UNK 0.0625 34 H7 3.8466 -1.2214 -2.3238 H 1 UNK 0.0625 35 H8 2.7503 -0.4339 -0.3252 H 1 UNK 0.0620 36 H9 4.6062 -1.8193 -3.9013 H 1 UNK 0.1734 37 H10 3.3091 -0.2207 -5.6542 H 1 UNK 0.0628 38 H11 2.0956 1.5797 -4.8807 H 1 UNK 0.0278 39 H12 2.4900 3.0907 -5.6645 H 1 UNK 0.0278 40 H13 3.0557 2.7745 -4.0419 H 1 UNK 0.0278 41 H14 5.1788 3.5173 -5.5785 H 1 UNK 0.0623 42 H15 7.3518 3.8260 -6.2808 H 1 UNK 0.0278 43 H16 7.8368 2.7721 -7.5874 H 1 UNK 0.0278 44 H17 8.3978 2.4632 -5.9617 H 1 UNK 0.0278 45 H18 7.2905 0.1797 -6.9478 H 1 UNK 0.0628 46 H19 2.8601 -4.3211 -5.1035 H 1 UNK 0.0251 47 H20 4.3299 -4.6003 -4.2008 H 1 UNK 0.0251 48 H21 3.8197 -5.7475 -5.4159 H 1 UNK 0.0251 49 H22 2.9773 -3.7123 -7.5240 H 1 UNK 0.0251 50 H23 3.9370 -5.1387 -7.8363 H 1 UNK 0.0251 51 H24 4.5291 -3.5657 -8.3138 H 1 UNK 0.0251 52 H25 6.5486 -4.3905 -5.3302 H 1 UNK 0.0251 53 H26 6.6305 -3.9647 -7.0228 H 1 UNK 0.0251 54 H27 6.0384 -5.5378 -6.5453 H 1 UNK 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 FDBD02142 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0645 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0464 3 C2 0.7182 -0.4975 -1.2568 C.3 1 UNK 0.0030 4 S 0.7428 -2.3113 -1.2668 S.3 1 UNK -0.0591 5 P -1.2508 -2.8124 -1.7851 P.3 1 UNK 0.3152 6 O -2.1775 -2.2617 -0.7710 O.2 1 UNK -0.2668 7 O1 -1.6028 -2.1904 -3.2278 O.3 1 UNK -0.3131 8 C3 -0.8844 -2.5265 -4.4165 C.3 1 UNK 0.0535 9 C4 -1.4749 -1.7616 -5.6027 C.3 1 UNK -0.0411 10 S1 -1.4536 -4.9215 -1.8563 S.3 1 UNK -0.0512 11 C5 -3.1959 -5.1489 -2.3074 C.3 1 UNK 0.0640 12 C6 -3.3813 -4.8351 -3.7696 C.ar 1 UNK 0.1477 13 C7 -3.2868 -5.7046 -4.8039 C.ar 1 UNK 0.0040 14 C8 -3.5457 -4.9092 -5.9437 C.ar 1 UNK 0.0808 15 C9 -3.5700 -5.3687 -7.3787 C.3 1 UNK -0.0191 16 N -3.7597 -3.7013 -5.5080 N.ar 1 UNK -0.0833 17 O2 -3.6779 -3.6417 -4.3030 O.2 1 UNK -0.3586 18 H -0.5195 1.8709 0.8908 H 1 UNK 0.0230 19 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0230 20 H2 0.9851 1.8962 0.0028 H 1 UNK 0.0230 21 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0271 22 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0271 23 H5 1.7220 -0.1271 -1.2644 H 1 UNK 0.0381 24 H6 0.2007 -0.1430 -2.1236 H 1 UNK 0.0381 25 H7 -0.9633 -3.5785 -4.5955 H 1 UNK 0.0562 26 H8 0.1454 -2.2611 -4.2980 H 1 UNK 0.0562 27 H9 -2.5047 -2.0270 -5.7212 H 1 UNK 0.0252 28 H10 -0.9370 -2.0133 -6.4928 H 1 UNK 0.0252 29 H11 -1.3960 -0.7096 -5.4237 H 1 UNK 0.0252 30 H12 -3.8046 -4.4922 -1.7217 H 1 UNK 0.0462 31 H13 -3.4832 -6.1626 -2.1209 H 1 UNK 0.0462 32 H14 -3.0749 -6.7140 -4.7682 H 1 UNK 0.0671 33 H15 -3.3565 -6.4163 -7.4214 H 1 UNK 0.0294 34 H16 -2.8327 -4.8314 -7.9378 H 1 UNK 0.0294 35 H17 -4.5380 -5.1847 -7.7958 H 1 UNK 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 FDBD01844 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 As -0.0195 1.5858 0.0108 As 1 UNK 0.0000 2 O 1.5864 2.1782 -0.0014 O.2 1 UNK 0.0000 3 O1 -0.8473 2.1528 -1.3761 O.3 1 UNK 0.0000 4 H 0.0000 0.0000 0.0000 H 1 UNK 0.0000 5 H1 -0.8601 3.1227 -1.3710 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBD02101 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.4829 1.4932 0.2413 C.3 1 UNK -0.0306 2 C1 0.4362 -0.0359 0.2227 C.3 1 UNK 0.0897 3 O 0.9840 -0.5217 -1.0312 O.3 1 UNK -0.4643 4 C2 1.0157 -1.8519 -1.2077 C.2 1 UNK 0.3176 5 O1 0.5995 -2.5862 -0.3431 O.2 1 UNK -0.2499 6 C3 1.5704 -2.4296 -2.4843 C.3 1 UNK 0.1020 7 S 1.4761 -4.2400 -2.4198 S.3 1 UNK -0.0298 8 P -0.5713 -4.6252 -2.8120 P.3 1 UNK 0.3912 9 O2 -0.7801 -6.0833 -2.9568 O.2 1 UNK -0.2458 10 O3 -1.4646 -4.0739 -1.5912 O.3 1 UNK -0.3035 11 C4 -1.4128 -4.6298 -0.2758 C.3 1 UNK 0.0465 12 O4 -1.0059 -3.8830 -4.1730 O.3 1 UNK -0.3035 13 C5 -0.4703 -4.2271 -5.4523 C.3 1 UNK 0.0465 14 H 0.0792 1.8511 1.1653 H 1 UNK 0.0262 15 H1 -0.0950 1.8776 -0.5731 H 1 UNK 0.0262 16 H2 1.4971 1.8203 0.1447 H 1 UNK 0.0262 17 H3 -0.5780 -0.3630 0.3193 H 1 UNK 0.0694 18 H4 1.0141 -0.4203 1.0371 H 1 UNK 0.0694 19 H5 2.5912 -2.1294 -2.5977 H 1 UNK 0.0496 20 H6 0.9991 -2.0721 -3.3154 H 1 UNK 0.0496 21 H7 -2.0910 -4.1018 0.3615 H 1 UNK 0.0529 22 H8 -0.4187 -4.5413 0.1099 H 1 UNK 0.0529 23 H9 -1.6899 -5.6626 -0.3139 H 1 UNK 0.0529 24 H10 -0.9069 -3.6007 -6.2019 H 1 UNK 0.0529 25 H11 -0.6935 -5.2509 -5.6687 H 1 UNK 0.0529 26 H12 0.5905 -4.0873 -5.4442 H 1 UNK 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 FDBD01945 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0225 1.8097 0.0120 C.3 1 UNK -0.0078 2 S 0.0021 -0.0041 0.0020 S.3 1 UNK -0.0968 3 S1 0.9904 -0.4423 -1.7397 S.3 1 UNK -0.0968 4 C1 2.7352 -0.3630 -1.2499 C.3 1 UNK -0.0078 5 H -0.5233 2.1548 0.8923 H 1 UNK 0.0349 6 H1 -0.5400 2.1642 -0.8549 H 1 UNK 0.0349 7 H2 0.9813 2.1801 0.0044 H 1 UNK 0.0349 8 H3 3.3534 -0.5789 -2.0962 H 1 UNK 0.0349 9 H4 2.9223 -1.0811 -0.4791 H 1 UNK 0.0349 10 H5 2.9592 0.6178 -0.8856 H 1 UNK 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 FDBD02196 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0173 1.4248 0.0099 C.3 1 UNK 0.0458 2 O 0.0021 -0.0041 0.0020 O.3 1 UNK -0.3094 3 P -1.3361 -0.8992 0.0100 P.3 1 UNK 0.3646 4 O1 -2.2020 -0.5022 -1.1227 O.2 1 UNK -0.2556 5 C1 -0.8907 -2.6594 -0.1535 C.3 1 UNK 0.2028 6 C2 -2.1624 -3.5101 -0.1460 C.3 1 UNK 0.2272 7 Cl -1.7219 -5.2509 -0.3077 Cl 1 UNK -0.0799 8 Cl1 -3.0466 -3.2554 1.4046 Cl 1 UNK -0.0799 9 Cl2 -3.2173 -3.0264 -1.5258 Cl 1 UNK -0.0799 10 O2 -0.1899 -2.8613 -1.3824 O.3 1 UNK -0.3764 11 O3 -2.1257 -0.6718 1.3945 O.3 1 UNK -0.3094 12 C3 -2.7003 0.5828 1.7658 C.3 1 UNK 0.0458 13 H 0.9865 1.7952 0.0023 H 1 UNK 0.0529 14 H1 -0.5181 1.7698 0.8903 H 1 UNK 0.0529 15 H2 -0.5349 1.7793 -0.8569 H 1 UNK 0.0529 16 H3 -0.2647 -2.9464 0.6654 H 1 UNK 0.0764 17 H4 -0.7574 -2.6011 -2.1248 H 1 UNK 0.2107 18 H5 -3.1702 0.4906 2.7227 H 1 UNK 0.0529 19 H6 -3.4287 0.8711 1.0370 H 1 UNK 0.0529 20 H7 -1.9322 1.3260 1.8158 H 1 UNK 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 FDBD02339 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.5919 -0.1609 -0.8481 C.3 1 UNK -0.0601 2 C1 0.9206 -1.4756 -0.4457 C.3 1 UNK -0.0157 3 C2 1.3822 -1.8741 0.9324 C.2 1 UNK 0.0378 4 N 0.5355 -1.9136 1.9133 N.2 1 UNK -0.1583 5 N1 0.9306 -2.2547 3.0930 N.2 1 UNK -0.1487 6 C3 0.0713 -2.2949 4.0885 C.2 1 UNK 0.1004 7 C4 -1.3678 -2.0775 3.8318 C.ar 1 UNK 0.0028 8 C5 -2.1405 -1.3520 4.7411 C.ar 1 UNK -0.0511 9 C6 -3.4827 -1.1526 4.4960 C.ar 1 UNK -0.0428 10 C7 -4.0649 -1.6706 3.3508 C.ar 1 UNK 0.0410 11 C8 -3.3040 -2.3914 2.4453 C.ar 1 UNK -0.0428 12 C9 -1.9593 -2.5918 2.6759 C.ar 1 UNK -0.0511 13 Cl -5.7555 -1.4158 3.0495 Cl 1 UNK -0.0835 14 C10 0.5448 -2.5571 5.4624 C.ar 1 UNK 0.0029 15 C11 -0.3728 -2.8403 6.4777 C.ar 1 UNK -0.0489 16 C12 0.0732 -3.0848 7.7578 C.ar 1 UNK -0.0164 17 C13 1.4333 -3.0497 8.0404 C.ar 1 UNK 0.1564 18 C14 2.3491 -2.7685 7.0338 C.ar 1 UNK -0.0164 19 C15 1.9121 -2.5285 5.7498 C.ar 1 UNK -0.0489 20 O 1.8687 -3.2904 9.3038 O.3 1 UNK -0.3463 21 S 2.1627 -4.7563 9.5885 S.O2 1 UNK 0.1178 22 O1 2.3386 -4.8112 10.9975 O.2 1 UNK -0.1370 23 O2 1.1005 -5.4562 8.9551 O.2 1 UNK -0.1370 24 C16 3.7326 -5.0766 8.7380 C.3 1 UNK 0.0920 25 C17 2.8279 -2.2266 1.1702 C.3 1 UNK -0.0245 26 H 1.2642 0.1220 -1.8266 H 1 UNK 0.0233 27 H1 2.6542 -0.2891 -0.8510 H 1 UNK 0.0233 28 H2 1.3268 0.6038 -0.1482 H 1 UNK 0.0233 29 H3 1.1857 -2.2403 -1.1456 H 1 UNK 0.0323 30 H4 -0.1417 -1.3474 -0.4428 H 1 UNK 0.0323 31 H5 -1.7078 -0.9659 5.5948 H 1 UNK 0.0625 32 H6 -4.0546 -0.6164 5.1671 H 1 UNK 0.0632 33 H7 -3.7443 -2.7793 1.5963 H 1 UNK 0.0632 34 H8 -1.3912 -3.1207 1.9958 H 1 UNK 0.0625 35 H9 -1.3831 -2.8662 6.2687 H 1 UNK 0.0625 36 H10 -0.6037 -3.2944 8.5081 H 1 UNK 0.0655 37 H11 3.3581 -2.7394 7.2486 H 1 UNK 0.0655 38 H12 2.5934 -2.3279 5.0011 H 1 UNK 0.0625 39 H13 4.5193 -4.5422 9.2283 H 1 UNK 0.0499 40 H14 3.6602 -4.7514 7.7212 H 1 UNK 0.0499 41 H15 3.9443 -6.1252 8.7629 H 1 UNK 0.0499 42 H16 3.3721 -2.1383 0.2531 H 1 UNK 0.0290 43 H17 2.8954 -3.2322 1.5295 H 1 UNK 0.0290 44 H18 3.2428 -1.5596 1.8968 H 1 UNK 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 FDBD02117 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8137 2.0310 0.0025 C.3 1 UNK 0.0384 2 O 0.6268 0.6354 0.2461 O.3 1 UNK -0.3648 3 C1 1.0545 -0.2045 -0.8281 C.3 1 UNK 0.1128 4 N 2.5092 -0.3682 -0.7705 N.am 1 UNK -0.2919 5 C2 3.0428 -1.4379 -0.1480 C.2 1 UNK 0.2250 6 O1 2.3187 -2.2650 0.3644 O.2 1 UNK -0.2748 7 C3 4.5392 -1.6064 -0.0888 C.3 1 UNK 0.0787 8 S 4.9378 -3.2194 0.6392 S.3 1 UNK -0.0646 9 P 4.5143 -4.5719 -0.9374 P.3 1 UNK 0.2291 10 S1 5.0515 -6.2872 -0.4455 S.2 1 UNK 0.0032 11 O2 2.9322 -4.5699 -1.2358 O.3 1 UNK -0.3267 12 C4 1.9790 -5.2108 -0.3856 C.3 1 UNK 0.0441 13 O3 5.3107 -4.1192 -2.2614 O.3 1 UNK -0.3267 14 C5 6.6805 -3.7126 -2.2448 C.3 1 UNK 0.0441 15 H 1.8723 2.2327 -0.1616 H 1 UNK 0.0524 16 H1 0.2467 2.3248 -0.8809 H 1 UNK 0.0524 17 H2 0.4647 2.6002 0.8641 H 1 UNK 0.0524 18 H3 0.5754 -1.1795 -0.7398 H 1 UNK 0.0769 19 H4 0.7776 0.2518 -1.7785 H 1 UNK 0.0769 20 H5 3.0883 0.2933 -1.1804 H 1 UNK 0.1509 21 H6 4.9513 -1.5507 -1.0964 H 1 UNK 0.0476 22 H7 4.9700 -0.8147 0.5242 H 1 UNK 0.0476 23 H8 2.2035 -6.2757 -0.3259 H 1 UNK 0.0528 24 H9 2.0287 -4.7725 0.6111 H 1 UNK 0.0528 25 H10 0.9777 -5.0729 -0.7936 H 1 UNK 0.0528 26 H11 7.3056 -4.5538 -1.9451 H 1 UNK 0.0528 27 H12 6.9727 -3.3795 -3.2406 H 1 UNK 0.0528 28 H13 6.8081 -2.8944 -1.5360 H 1 UNK 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 FDBD01946 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0306 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0894 3 O 0.7043 -0.4851 1.1784 O.3 1 UNK -0.4671 4 C2 0.8118 -1.8153 1.3225 C.2 1 UNK 0.2942 5 O1 1.3854 -2.2746 2.2815 O.2 1 UNK -0.2546 6 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0262 7 H1 0.9851 1.8962 0.0029 H 1 UNK 0.0262 8 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0262 9 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0694 10 H4 -1.0017 -0.3745 0.0095 H 1 UNK 0.0694 11 H5 0.4045 -2.4457 0.6141 H 1 UNK 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 FDBD01894 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0257 1.5027 -0.0302 C.3 1 UNK -0.0394 2 C1 -0.0033 -0.0041 -0.0276 C.ar 1 UNK -0.0459 3 C2 -0.1272 -0.6982 -1.2172 C.ar 1 UNK -0.0366 4 C3 -0.1070 -2.0803 -1.2173 C.ar 1 UNK 0.0836 5 C4 0.0378 -2.7709 -0.0216 C.ar 1 UNK 0.1517 6 C5 0.1618 -2.0717 1.1694 C.ar 1 UNK -0.0145 7 C6 0.1466 -0.6899 1.1632 C.ar 1 UNK -0.0440 8 C7 0.2813 0.0701 2.4576 C.3 1 UNK -0.0393 9 O 0.0576 -4.1303 -0.0184 O.3 1 UNK -0.4101 10 C8 1.2463 -4.7250 -0.2351 C.2 1 UNK 0.4054 11 O1 2.2222 -4.0525 -0.5033 O.2 1 UNK -0.2260 12 N 1.3536 -6.0661 -0.1545 N.am 1 UNK -0.2839 13 C9 2.6467 -6.7130 -0.3902 C.3 1 UNK 0.0032 14 Cl -0.2631 -2.9515 -2.7107 Cl 1 UNK -0.0797 15 H 0.9895 1.8809 -0.1507 H 1 UNK 0.0278 16 H1 -0.6451 1.8555 -0.8547 H 1 UNK 0.0278 17 H2 -0.4375 1.8616 0.9131 H 1 UNK 0.0278 18 H3 -0.2402 -0.1601 -2.1468 H 1 UNK 0.0636 19 H4 0.2746 -2.6067 2.1008 H 1 UNK 0.0657 20 H5 1.3352 0.2640 2.6570 H 1 UNK 0.0278 21 H6 -0.2540 1.0164 2.3807 H 1 UNK 0.0278 22 H7 -0.1397 -0.5205 3.2712 H 1 UNK 0.0278 23 H8 0.5746 -6.6029 0.0596 H 1 UNK 0.1517 24 H9 2.9904 -6.4814 -1.3984 H 1 UNK 0.0427 25 H10 3.3737 -6.3466 0.3346 H 1 UNK 0.0427 26 H11 2.5382 -7.7922 -0.2822 H 1 UNK 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 FDBD01950 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0133 1.1318 0.0083 C.1 1 UNK 0.0464 2 N 0.0021 -0.0041 0.0020 N.1 1 UNK -0.2001 3 H -0.0268 2.1257 0.0138 H 1 UNK 0.1537 @BOND 1 1 2 3 2 1 3 1 @MOLECULE FDBD02167 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.4245 10 C4 0.3503 -2.0567 3.9069 C.ar 1 UNK 0.1493 11 C5 -0.6016 -3.0514 4.0739 C.ar 1 UNK 0.0014 12 C6 -1.6256 -2.8806 4.9869 C.ar 1 UNK 0.0585 13 C7 -1.7012 -1.7174 5.7342 C.ar 1 UNK 0.0378 14 C8 -0.7532 -0.7241 5.5687 C.ar 1 UNK -0.0244 15 C9 0.2757 -0.8935 4.6608 C.ar 1 UNK 0.0841 16 Cl 1.4656 0.3534 4.4539 Cl 1 UNK -0.0797 17 Br -3.1029 -1.4863 6.9823 Br 1 UNK -0.0487 18 Cl1 -2.8178 -4.1251 5.1961 Cl 1 UNK -0.0823 19 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 20 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 21 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 22 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 23 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 24 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 25 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 26 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 27 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 28 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 29 H10 -0.5456 -3.9185 3.5170 H 1 UNK 0.0670 30 H11 -0.8138 0.1441 6.1233 H 1 UNK 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 FDBD02343 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0184 1.5028 0.0103 C.3 1 UNK 0.0333 2 C1 0.0021 -0.0041 0.0020 C.2 1 UNK 0.3046 3 O 1.0565 -0.5939 -0.0112 O.2 1 UNK -0.2511 4 O1 -1.1511 -0.6910 0.0093 O.3 1 UNK -0.4524 5 C2 -1.0555 -2.1398 0.0006 C.3 1 UNK 0.1743 6 C3 -2.2433 -2.7259 0.7193 C.ar 1 UNK -0.0017 7 C4 -3.4991 -2.1752 0.5417 C.ar 1 UNK -0.0535 8 C5 -4.5892 -2.7115 1.2006 C.ar 1 UNK -0.0416 9 C6 -4.4244 -3.8004 2.0379 C.ar 1 UNK 0.0593 10 C7 -3.1671 -4.3521 2.2153 C.ar 1 UNK 0.0596 11 C8 -2.0778 -3.8172 1.5510 C.ar 1 UNK -0.0352 12 Cl -2.9585 -5.7181 3.2662 Cl 1 UNK -0.0820 13 Cl1 -5.7933 -4.4741 2.8662 Cl 1 UNK -0.0820 14 C9 -1.0357 -2.6409 -1.4448 C.3 1 UNK 0.2310 15 Cl2 0.3855 -1.9396 -2.3046 Cl 1 UNK -0.0790 16 Cl3 -0.9169 -4.4400 -1.4556 Cl 1 UNK -0.0790 17 Cl4 -2.5522 -2.1337 -2.2776 Cl 1 UNK -0.0790 18 H 0.9854 1.8732 0.0027 H 1 UNK 0.0342 19 H1 -0.5193 1.8478 0.8906 H 1 UNK 0.0342 20 H2 -0.5359 1.8572 -0.8566 H 1 UNK 0.0342 21 H3 -0.1555 -2.4409 0.4948 H 1 UNK 0.0829 22 H4 -3.6225 -1.3632 -0.0832 H 1 UNK 0.0622 23 H5 -5.5261 -2.2997 1.0680 H 1 UNK 0.0633 24 H6 -1.1417 -4.2331 1.6765 H 1 UNK 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 FDBD02193 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2544 1.1029 -0.1804 C.3 1 UNK -0.0645 2 C1 0.8718 -0.3780 -0.1422 C.3 1 UNK -0.0463 3 C2 -0.6470 -0.5091 -0.0126 C.3 1 UNK 0.0054 4 S -1.1007 -2.2649 0.0327 S.3 1 UNK -0.0283 5 P -0.5991 -2.8361 2.0118 P.3 1 UNK 0.4427 6 O 0.7929 -2.4282 2.3052 O.2 1 UNK -0.2333 7 O1 -1.5991 -2.1160 3.0479 O.3 1 UNK -0.2914 8 C3 -1.6123 -0.7034 3.2628 C.3 1 UNK 0.0558 9 C4 -2.4969 -0.3791 4.4683 C.3 1 UNK -0.0410 10 O2 -0.7326 -4.4338 2.1593 O.3 1 UNK -0.4136 11 C5 0.1510 -5.1350 1.4003 C.ar 1 UNK 0.1672 12 C6 -0.1858 -5.5060 0.1061 C.ar 1 UNK 0.0859 13 C7 0.7144 -6.2191 -0.6639 C.ar 1 UNK -0.0214 14 C8 1.9499 -6.5633 -0.1450 C.ar 1 UNK 0.0440 15 C9 2.2877 -6.1949 1.1452 C.ar 1 UNK -0.0214 16 C10 1.3933 -5.4760 1.9165 C.ar 1 UNK 0.0859 17 Cl 1.8179 -5.0136 3.5351 Cl 1 UNK -0.0797 18 Cl1 3.0779 -7.4591 -1.1139 Cl 1 UNK -0.0834 19 Cl2 -1.7363 -5.0755 -0.5453 Cl 1 UNK -0.0797 20 H 2.3166 1.1946 -0.2710 H 1 UNK 0.0230 21 H1 0.9311 1.5782 0.7221 H 1 UNK 0.0230 22 H2 0.7831 1.5715 -1.0189 H 1 UNK 0.0230 23 H3 1.3431 -0.8466 0.6963 H 1 UNK 0.0271 24 H4 1.1951 -0.8533 -1.0447 H 1 UNK 0.0271 25 H5 -1.1183 -0.0405 -0.8511 H 1 UNK 0.0382 26 H6 -0.9703 -0.0338 0.8899 H 1 UNK 0.0382 27 H7 -2.0002 -0.2141 2.3939 H 1 UNK 0.0563 28 H8 -0.6157 -0.3617 3.4496 H 1 UNK 0.0563 29 H9 -3.4935 -0.7207 4.2815 H 1 UNK 0.0252 30 H10 -2.5067 0.6787 4.6292 H 1 UNK 0.0252 31 H11 -2.1091 -0.8684 5.3372 H 1 UNK 0.0252 32 H12 0.4645 -6.4948 -1.6265 H 1 UNK 0.0648 33 H13 3.2079 -6.4569 1.5321 H 1 UNK 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 FDBD01850 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5281 0.0104 C.3 1 UNK -0.0431 2 C1 1.4255 2.0262 -0.0007 C.3 1 UNK -0.0334 3 C2 2.1518 1.6088 1.2715 C.3 1 UNK 0.0339 4 C3 3.6598 1.7299 1.0549 C.3 1 UNK 0.0211 5 C4 4.0073 3.1573 0.6311 C.3 1 UNK -0.0386 6 C5 5.5254 3.3018 0.5339 C.3 1 UNK -0.0120 7 C6 6.1782 3.0105 1.8817 C.3 1 UNK -0.0316 8 N 5.2446 2.4105 2.8224 N.4 1 UNK 0.2379 9 C7 4.5329 3.3718 3.6491 C.3 1 UNK -0.0316 10 C8 3.8466 2.6486 4.8124 C.3 1 UNK -0.0120 11 C9 2.8677 1.6184 4.2444 C.3 1 UNK -0.0388 12 C10 3.6144 0.6360 3.3491 C.3 1 UNK 0.0183 13 C11 2.6421 -0.3750 2.7480 C.3 1 UNK 0.0229 14 N1 1.8350 0.2490 1.6844 N.am 1 UNK -0.2975 15 C12 0.8475 -0.4845 1.1464 C.2 1 UNK 0.2158 16 O 0.6386 -1.5903 1.6014 O.2 1 UNK -0.2756 17 C13 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0242 18 C14 4.4502 1.3220 2.2843 C.3 1 UNK -0.0119 19 H -0.5158 1.8786 0.8907 H 1 UNK 0.0270 20 H1 -0.5423 1.8949 -0.8476 H 1 UNK 0.0270 21 H2 1.4277 3.0938 -0.0716 H 1 UNK 0.0283 22 H3 1.9301 1.5959 -0.8404 H 1 UNK 0.0283 23 H4 1.8227 2.2625 2.0520 H 1 UNK 0.0505 24 H5 3.9359 1.0524 0.2741 H 1 UNK 0.0374 25 H6 3.6286 3.8472 1.3560 H 1 UNK 0.0272 26 H7 3.5665 3.3649 -0.3215 H 1 UNK 0.0272 27 H8 5.7654 4.3008 0.2352 H 1 UNK 0.0317 28 H9 5.8938 2.6022 -0.1870 H 1 UNK 0.0317 29 H10 6.5423 3.9281 2.2944 H 1 UNK 0.0814 30 H11 6.9752 2.3154 1.7190 H 1 UNK 0.0814 31 H12 5.8375 1.9253 3.4958 H 1 UNK 0.2036 32 H13 3.7952 3.8720 3.0571 H 1 UNK 0.0814 33 H14 5.2281 4.0861 4.0382 H 1 UNK 0.0814 34 H15 3.3149 3.3570 5.4127 H 1 UNK 0.0317 35 H16 4.5794 2.1580 5.4184 H 1 UNK 0.0317 36 H17 2.1162 2.1205 3.6717 H 1 UNK 0.0272 37 H18 2.4096 1.0842 5.0504 H 1 UNK 0.0272 38 H19 4.3131 0.1098 3.9655 H 1 UNK 0.0371 39 H20 1.9914 -0.7367 3.5166 H 1 UNK 0.0469 40 H21 3.2024 -1.1830 2.3261 H 1 UNK 0.0469 41 H22 0.4155 -0.3528 -0.9213 H 1 UNK 0.0358 42 H23 -0.9941 -0.3811 0.1035 H 1 UNK 0.0358 43 H24 5.1380 0.5781 1.9401 H 1 UNK 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 FDBD02124 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4258 10 C4 3.2588 -1.9836 -2.2452 C.ar 1 UNK 0.1383 11 C5 3.8059 -0.7024 -2.2798 C.ar 1 UNK -0.0183 12 C6 5.0856 -0.4856 -1.8581 C.ar 1 UNK -0.0421 13 C7 5.8536 -1.5568 -1.3872 C.ar 1 UNK 0.0754 14 C8 7.2293 -1.3536 -0.9278 C.2 1 UNK -0.0037 15 C9 7.8580 0.0159 -0.9489 C.3 1 UNK -0.0370 16 C10 7.9233 -2.4334 -0.4817 C.2 1 UNK 0.1859 17 C11 7.3115 -3.7053 -0.4718 C.2 1 UNK 0.5003 18 O3 7.9440 -4.6651 -0.0692 O.2 1 UNK -0.1895 19 O4 6.0502 -3.8837 -0.8943 O.3 1 UNK -0.5170 20 C12 5.3065 -2.8526 -1.3495 C.ar 1 UNK 0.2777 21 C13 4.0026 -3.0541 -1.7771 C.ar 1 UNK 0.0767 22 Cl 9.5576 -2.2491 0.0738 Cl 1 UNK -0.0699 23 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 24 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 25 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 26 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 27 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 28 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 29 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 30 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 31 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 32 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 33 H10 3.2396 0.0876 -2.6266 H 1 UNK 0.0654 34 H11 5.4858 0.4652 -1.8863 H 1 UNK 0.0628 35 H12 7.1544 0.7255 -1.3314 H 1 UNK 0.0278 36 H13 8.7254 0.0005 -1.5752 H 1 UNK 0.0278 37 H14 8.1406 0.2940 0.0449 H 1 UNK 0.0278 38 H15 5.6773 -4.7430 -0.8729 H 1 UNK 0.5656 39 H16 3.5879 -3.9986 -1.7466 H 1 UNK 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 FDBD02234 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6046 1.2158 0.0912 C.3 1 UNK -0.0585 2 C1 0.0781 -0.1480 -0.0301 C.3 1 UNK -0.0144 3 C2 -0.6301 -1.3057 0.6763 C.3 1 UNK -0.0585 4 C3 0.8083 -0.4587 -1.3382 C.3 1 UNK -0.0031 5 C4 0.7994 0.6018 -2.4089 C.2 1 UNK -0.0728 6 C5 0.1195 0.4041 -3.5357 C.2 1 UNK 0.0189 7 C6 -0.7578 -0.7672 -3.6686 C.2 1 UNK 0.3325 8 O -0.9671 -1.4818 -2.7081 O.2 1 UNK -0.2456 9 O1 -1.3306 -1.0491 -4.8559 O.3 1 UNK -0.4398 10 C7 -2.1852 -2.2215 -4.9137 C.3 1 UNK 0.2908 11 C8 -3.2754 -2.0066 -5.9654 C.3 1 UNK 0.4352 12 F -2.6828 -1.7994 -7.2157 F 1 UNK -0.1665 13 F1 -4.0988 -3.1362 -6.0211 F 1 UNK -0.1665 14 F2 -4.0414 -0.8877 -5.6212 F 1 UNK -0.1665 15 C9 -1.3475 -3.4452 -5.2901 C.3 1 UNK 0.4352 16 F3 -0.3507 -3.6417 -4.3284 F 1 UNK -0.1665 17 F4 -2.1709 -4.5748 -5.3458 F 1 UNK -0.1665 18 F5 -0.7549 -3.2380 -6.5404 F 1 UNK -0.1665 19 C10 1.6075 -0.1717 -0.0656 C.3 1 UNK 0.0689 20 C11 2.3266 1.1498 0.0214 C.2 1 UNK 0.3129 21 O2 1.9173 2.1022 -0.5993 O.2 1 UNK -0.2504 22 O3 3.4217 1.2688 0.7884 O.3 1 UNK -0.4412 23 C12 4.0629 2.5711 0.8244 C.3 1 UNK 0.2129 24 C13 5.0743 2.6497 -0.2421 C.1 1 UNK 0.1123 25 N 5.8549 2.7104 -1.0653 N.1 1 UNK -0.1923 26 C14 4.7277 2.7668 2.1626 C.ar 1 UNK 0.0103 27 C15 5.3985 1.7159 2.7610 C.ar 1 UNK -0.0538 28 C16 6.0099 1.8922 3.9884 C.ar 1 UNK -0.0579 29 C17 5.9517 3.1193 4.6206 C.ar 1 UNK -0.0193 30 C18 5.2794 4.1752 4.0224 C.ar 1 UNK 0.1288 31 C19 4.6714 3.9972 2.7876 C.ar 1 UNK -0.0116 32 O4 5.2206 5.3831 4.6421 O.3 1 UNK -0.4560 33 C20 4.6268 6.4111 3.9810 C.ar 1 UNK 0.1284 34 C21 3.2430 6.4855 3.9110 C.ar 1 UNK -0.0193 35 C22 2.6419 7.5315 3.2383 C.ar 1 UNK -0.0583 36 C23 3.4179 8.5037 2.6344 C.ar 1 UNK -0.0615 37 C24 4.7970 8.4317 2.7022 C.ar 1 UNK -0.0583 38 C25 5.4031 7.3913 3.3794 C.ar 1 UNK -0.0193 39 H -1.0722 1.2965 1.0502 H 1 UNK 0.0235 40 H1 -1.3443 1.3138 -0.6757 H 1 UNK 0.0235 41 H2 0.1253 1.9908 -0.0161 H 1 UNK 0.0235 42 H3 -1.0948 -0.9469 1.5709 H 1 UNK 0.0235 43 H4 0.0843 -2.0627 0.9244 H 1 UNK 0.0235 44 H5 -1.3750 -1.7171 0.0277 H 1 UNK 0.0235 45 H6 0.7797 -1.2569 -2.0503 H 1 UNK 0.0357 46 H7 1.3206 1.4814 -2.2683 H 1 UNK 0.0577 47 H8 0.2084 1.0734 -4.3162 H 1 UNK 0.0686 48 H9 -2.6384 -2.3800 -3.9575 H 1 UNK 0.0920 49 H10 2.3695 -0.6858 0.4821 H 1 UNK 0.0425 50 H11 3.3281 3.3347 0.6761 H 1 UNK 0.0948 51 H12 5.4428 0.7984 2.2905 H 1 UNK 0.0622 52 H13 6.5102 1.1065 4.4328 H 1 UNK 0.0619 53 H14 6.4079 3.2503 5.5370 H 1 UNK 0.0654 54 H15 4.1777 4.7834 2.3368 H 1 UNK 0.0658 55 H16 2.6634 5.7599 4.3612 H 1 UNK 0.0654 56 H17 1.6127 7.5875 3.1864 H 1 UNK 0.0619 57 H18 2.9669 9.2844 2.1322 H 1 UNK 0.0618 58 H19 5.3741 9.1558 2.2465 H 1 UNK 0.0619 59 H20 6.4323 7.3431 3.4378 H 1 UNK 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 FDBD01971 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1184 1.3887 -0.1577 C.ar 1 UNK -0.0610 2 C1 1.0365 2.1182 -0.3821 C.ar 1 UNK -0.0603 3 C2 2.2348 1.4717 -0.6233 C.ar 1 UNK -0.0427 4 C3 2.2866 0.0913 -0.6418 C.ar 1 UNK 0.0531 5 C4 1.1242 -0.6506 -0.4160 C.ar 1 UNK 0.0554 6 C5 -0.0819 0.0104 -0.1732 C.ar 1 UNK -0.0482 7 C6 1.1707 -2.1266 -0.4346 C.2 1 UNK 0.2528 8 O 2.2216 -2.6988 -0.6466 O.2 1 UNK -0.2697 9 N 0.0476 -2.8390 -0.2164 N.am 1 UNK -0.2359 10 C7 0.0900 -4.1860 -0.2333 C.2 1 UNK 0.3104 11 O1 1.1412 -4.7583 -0.4454 O.2 1 UNK -0.2521 12 N1 -1.0331 -4.8984 -0.0151 N.am 1 UNK -0.2691 13 C8 -1.0102 -6.2935 -0.1289 C.ar 1 UNK 0.0349 14 C9 -2.1120 -6.9678 -0.6384 C.ar 1 UNK -0.0391 15 C10 -2.0869 -8.3442 -0.7495 C.ar 1 UNK -0.0416 16 C11 -0.9653 -9.0513 -0.3534 C.ar 1 UNK 0.0411 17 C12 0.1340 -8.3816 0.1547 C.ar 1 UNK -0.0416 18 C13 0.1164 -7.0048 0.2622 C.ar 1 UNK -0.0391 19 Cl -0.9374 -10.7814 -0.4934 Cl 1 UNK -0.0835 20 Cl1 3.7914 -0.7193 -0.9453 Cl 1 UNK -0.0828 21 H -1.0498 1.9006 0.0345 H 1 UNK 0.0618 22 H1 1.0014 3.1975 -0.3690 H 1 UNK 0.0618 23 H2 3.1319 2.0470 -0.7979 H 1 UNK 0.0632 24 H3 -0.9841 -0.5568 0.0024 H 1 UNK 0.0625 25 H4 -0.7913 -2.3823 -0.0472 H 1 UNK 0.1594 26 H5 -1.8572 -4.4445 0.2208 H 1 UNK 0.1564 27 H6 -2.9879 -6.4165 -0.9470 H 1 UNK 0.0636 28 H7 -2.9436 -8.8692 -1.1457 H 1 UNK 0.0633 29 H8 1.0082 -8.9358 0.4632 H 1 UNK 0.0633 30 H9 0.9747 -6.4826 0.6584 H 1 UNK 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 FDBD02180 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6709 -0.4649 -1.1737 O.3 1 UNK -0.3020 4 P 0.8773 -2.0258 -1.5102 P.3 1 UNK 0.3614 5 S 1.4487 -2.9211 0.0210 S.2 1 UNK 0.0363 6 O1 -0.5170 -2.6557 -2.0114 O.3 1 UNK -0.3020 7 C2 -1.5983 -2.9554 -1.1265 C.3 1 UNK 0.0548 8 C3 -2.7650 -3.5388 -1.9261 C.3 1 UNK -0.0410 9 O2 1.9844 -2.1832 -2.6685 O.3 1 UNK -0.4261 10 C4 3.2611 -1.9833 -2.2444 C.ar 1 UNK 0.1299 11 C5 3.8108 -0.7099 -2.2766 C.ar 1 UNK -0.0184 12 C6 5.1067 -0.5058 -1.8463 C.ar 1 UNK -0.0446 13 C7 5.8604 -1.5763 -1.3809 C.ar 1 UNK 0.0107 14 C8 5.3090 -2.8507 -1.3490 C.ar 1 UNK -0.0336 15 C9 6.1251 -4.0128 -0.8445 C.3 1 UNK -0.0386 16 C10 4.0105 -3.0516 -1.7747 C.ar 1 UNK -0.0155 17 S1 7.5145 -1.3174 -0.8319 S.3 1 UNK -0.1283 18 C11 7.7493 0.4655 -1.0704 C.3 1 UNK -0.0134 19 H -0.5195 1.8709 0.8908 H 1 UNK 0.0252 20 H1 -0.5363 1.8802 -0.8564 H 1 UNK 0.0252 21 H2 0.9851 1.8962 0.0027 H 1 UNK 0.0252 22 H3 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 23 H4 0.5197 -0.3585 0.8688 H 1 UNK 0.0562 24 H5 -1.9155 -2.0596 -0.6348 H 1 UNK 0.0562 25 H6 -1.2748 -3.6676 -0.3964 H 1 UNK 0.0562 26 H7 -3.0885 -2.8266 -2.6562 H 1 UNK 0.0252 27 H8 -3.5746 -3.7632 -1.2635 H 1 UNK 0.0252 28 H9 -2.4478 -4.4346 -2.4178 H 1 UNK 0.0252 29 H10 3.2508 0.0851 -2.6223 H 1 UNK 0.0654 30 H11 5.5154 0.4415 -1.8703 H 1 UNK 0.0630 31 H12 7.0980 -3.6691 -0.5611 H 1 UNK 0.0278 32 H13 6.2173 -4.7464 -1.6180 H 1 UNK 0.0278 33 H14 5.6395 -4.4481 0.0038 H 1 UNK 0.0278 34 H15 3.5978 -3.9970 -1.7433 H 1 UNK 0.0657 35 H16 8.7373 0.7393 -0.7641 H 1 UNK 0.0344 36 H17 7.0327 1.0013 -0.4837 H 1 UNK 0.0344 37 H18 7.6165 0.7076 -2.1041 H 1 UNK 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 FDBD01979 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.7812 0.1603 -4.0390 C.ar 1 UNK -0.0563 2 C1 -0.6227 -0.9786 -3.2704 C.ar 1 UNK -0.0255 3 C2 0.5737 -1.6702 -3.2910 C.ar 1 UNK 0.1383 4 C3 1.6266 -1.2148 -4.0927 C.ar 1 UNK 0.1073 5 C4 1.4573 -0.0616 -4.8671 C.ar 1 UNK 0.1383 6 C5 0.2540 0.6174 -4.8343 C.ar 1 UNK -0.0255 7 F 2.4674 0.3869 -5.6442 F 1 UNK -0.2046 8 C6 2.9069 -1.9457 -4.1208 C.2 1 UNK 0.2570 9 O 3.0813 -2.8353 -4.9306 O.2 1 UNK -0.2695 10 N 3.8839 -1.6275 -3.2486 N.am 1 UNK -0.2357 11 C7 5.0542 -2.2955 -3.2744 C.2 1 UNK 0.3104 12 O1 5.2285 -3.1850 -4.0842 O.2 1 UNK -0.2521 13 N1 6.0311 -1.9772 -2.4022 N.am 1 UNK -0.2691 14 C8 7.2095 -2.7345 -2.3631 C.ar 1 UNK 0.0364 15 C9 7.8470 -2.9650 -1.1513 C.ar 1 UNK -0.0369 16 C10 9.0081 -3.7118 -1.1128 C.ar 1 UNK -0.0165 17 C11 9.5380 -4.2318 -2.2842 C.ar 1 UNK 0.1457 18 C12 8.9019 -4.0017 -3.4963 C.ar 1 UNK 0.0845 19 C13 7.7368 -3.2593 -3.5351 C.ar 1 UNK -0.0185 20 Cl 9.5659 -4.6523 -4.9624 Cl 1 UNK -0.0797 21 O2 10.6814 -4.9671 -2.2454 O.3 1 UNK -0.4267 22 C14 11.2830 -5.1639 -0.9643 C.3 1 UNK 0.4580 23 C15 12.5495 -6.0081 -1.1198 C.3 1 UNK 0.3101 24 F1 13.4504 -5.3468 -1.9614 F 1 UNK -0.2035 25 O3 13.1511 -6.2050 0.1614 O.3 1 UNK -0.2478 26 C16 14.3476 -6.9855 0.1279 C.3 1 UNK 0.5270 27 F2 15.2964 -6.3502 -0.6804 F 1 UNK -0.1440 28 F3 14.8542 -7.1183 1.4252 F 1 UNK -0.1440 29 F4 14.0636 -8.2522 -0.3938 F 1 UNK -0.1440 30 F5 11.6149 -3.9232 -0.4094 F 1 UNK -0.1585 31 F6 10.3821 -5.8252 -0.1227 F 1 UNK -0.1585 32 F7 0.7266 -2.7822 -2.5391 F 1 UNK -0.2046 33 H -1.7204 0.6933 -4.0216 H 1 UNK 0.0619 34 H1 -1.4362 -1.3283 -2.6520 H 1 UNK 0.0646 35 H2 0.1216 1.5076 -5.4313 H 1 UNK 0.0646 36 H3 3.7448 -0.9176 -2.6024 H 1 UNK 0.1594 37 H4 5.9185 -1.2239 -1.8015 H 1 UNK 0.1564 38 H5 7.4350 -2.5600 -0.2388 H 1 UNK 0.0637 39 H6 9.5039 -3.8906 -0.1701 H 1 UNK 0.0655 40 H7 7.2416 -3.0800 -4.4780 H 1 UNK 0.0652 41 H8 12.2909 -6.9748 -1.5521 H 1 UNK 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 FDBD02169 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0410 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK 0.0548 3 O 0.6932 -0.4774 1.1597 O.3 1 UNK -0.3020 4 P 0.9059 -2.0418 1.4755 P.3 1 UNK 0.3614 5 S -0.6918 -2.9565 1.1868 S.2 1 UNK 0.0363 6 O1 2.0465 -2.6347 0.5062 O.3 1 UNK -0.3020 7 C2 1.8251 -2.9103 -0.8784 C.3 1 UNK 0.0548 8 C3 3.1097 -3.4615 -1.5004 C.3 1 UNK -0.0410 9 O2 1.3582 -2.2229 3.0100 O.3 1 UNK -0.4246 10 C4 0.3503 -2.0567 3.9069 C.ar 1 UNK 0.1490 11 C5 -0.6006 -3.0511 4.0732 C.ar 1 UNK -0.0032 12 C6 -1.6290 -2.8788 4.9898 C.ar 1 UNK 0.0295 13 C7 -1.7020 -1.7088 5.7384 C.ar 1 UNK 0.0559 14 C8 -0.7522 -0.7195 5.5692 C.ar 1 UNK -0.0204 15 C9 0.2763 -0.8930 4.6606 C.ar 1 UNK 0.0844 16 Cl 1.4674 0.3525 4.4512 Cl 1 UNK -0.0797 17 Cl1 -2.9870 -1.4912 6.8851 Cl 1 UNK -0.0824 18 S1 -2.8403 -4.1403 5.2041 S.3 1 UNK -0.1270 19 C10 -2.3112 -5.4178 4.0299 C.3 1 UNK -0.0134 20 H -0.5362 1.8802 -0.8565 H 1 UNK 0.0252 21 H1 0.9851 1.8962 0.0028 H 1 UNK 0.0252 22 H2 -0.5196 1.8709 0.8907 H 1 UNK 0.0252 23 H3 0.5030 -0.3492 -0.8783 H 1 UNK 0.0562 24 H4 -1.0017 -0.3745 0.0096 H 1 UNK 0.0562 25 H5 1.5438 -2.0086 -1.3810 H 1 UNK 0.0562 26 H6 1.0422 -3.6329 -0.9775 H 1 UNK 0.0562 27 H7 3.8926 -2.7389 -1.4013 H 1 UNK 0.0252 28 H8 2.9440 -3.6679 -2.5371 H 1 UNK 0.0252 29 H9 3.3909 -4.3633 -0.9978 H 1 UNK 0.0252 30 H10 -0.5443 -3.9183 3.5166 H 1 UNK 0.0666 31 H11 -0.8103 0.1503 6.1216 H 1 UNK 0.0648 32 H12 -2.9869 -6.2462 4.0757 H 1 UNK 0.0344 33 H13 -1.3250 -5.7475 4.2820 H 1 UNK 0.0344 34 H14 -2.3096 -5.0132 3.0394 H 1 UNK 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 FDBD01846 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5270 0.0104 C.3 1 UNK -0.0428 2 C1 1.4207 2.0492 -0.0005 C.3 1 UNK -0.0124 3 C2 2.1708 1.4884 1.2098 C.3 1 UNK -0.0331 4 N 2.1631 0.0210 1.1552 N.4 1 UNK 0.2325 5 C3 0.7933 -0.5053 1.2123 C.3 1 UNK 0.0047 6 C4 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0051 7 C5 0.8332 -2.0117 1.1970 C.ar 1 UNK 0.0181 8 C6 -0.0323 -2.7451 1.9945 C.ar 1 UNK -0.0504 9 C7 0.0400 -4.1287 1.9480 C.ar 1 UNK -0.0431 10 C8 0.9659 -4.7270 1.1141 C.ar 1 UNK 0.0276 11 N1 1.7737 -3.9977 0.3697 N.ar 1 UNK -0.2628 12 C9 1.7288 -2.6797 0.3839 C.ar 1 UNK 0.0360 13 H -0.5186 1.8735 0.8907 H 1 UNK 0.0269 14 H1 -0.5378 1.8846 -0.8542 H 1 UNK 0.0269 15 H2 1.4136 3.1181 0.0471 H 1 UNK 0.0317 16 H3 1.9084 1.7378 -0.9005 H 1 UNK 0.0317 17 H4 1.6908 1.8141 2.1089 H 1 UNK 0.0814 18 H5 3.1813 1.8400 1.1967 H 1 UNK 0.0814 19 H6 2.6931 -0.3442 1.9465 H 1 UNK 0.2020 20 H7 2.5851 -0.2717 0.2739 H 1 UNK 0.2020 21 H8 0.3200 -0.1695 2.1112 H 1 UNK 0.0904 22 H9 0.4670 -0.3504 -0.8974 H 1 UNK 0.0323 23 H10 -0.9998 -0.3767 0.0492 H 1 UNK 0.0323 24 H11 -0.7141 -2.2721 2.6081 H 1 UNK 0.0623 25 H12 -0.5894 -4.7047 2.5286 H 1 UNK 0.0633 26 H13 1.0256 -5.7565 1.0737 H 1 UNK 0.0829 27 H14 2.3700 -2.1410 -0.2192 H 1 UNK 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 FDBD02029 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0167 1.3825 0.0096 C.ar 1 UNK -0.0527 2 C1 1.1930 2.0590 0.0017 C.ar 1 UNK -0.0245 3 C2 2.3709 1.3334 -0.0134 C.ar 1 UNK 0.1292 4 Cl 3.8931 2.1680 -0.0229 Cl 1 UNK -0.0620 5 N 2.3501 0.0138 -0.0203 N.ar 1 UNK -0.2432 6 C3 1.2174 -0.6616 -0.0131 C.ar 1 UNK 0.0340 7 C4 0.0021 -0.0041 0.0020 C.ar 1 UNK -0.0083 8 C5 -1.2871 -0.7844 0.0111 C.3 1 UNK 0.0793 9 N1 -1.6912 -1.0437 1.3952 N.pl3 1 UNK -0.1585 10 C6 -1.2488 -2.2336 2.0859 C.3 1 UNK 0.0662 11 C7 -1.7901 -2.2985 3.5189 C.3 1 UNK 0.0627 12 S -2.7811 -0.7818 3.6923 S.3 1 UNK 0.1301 13 C8 -2.4822 -0.1742 2.0604 C.cat 1 UNK 0.4065 14 N2 -2.9636 0.9536 1.5649 N.2 1 UNK 0.0435 15 C9 -3.7562 1.7448 2.3277 C.1 1 UNK 0.2531 16 N3 -4.4207 2.4082 2.9671 N.1 1 UNK -0.1657 17 H -0.9103 1.8985 0.0209 H 1 UNK 0.0622 18 H1 1.2148 3.0908 0.0070 H 1 UNK 0.0648 19 H2 1.2389 -1.6934 -0.0188 H 1 UNK 0.0833 20 H3 -1.1449 -1.7141 -0.4991 H 1 UNK 0.0552 21 H4 -2.0495 -0.2193 -0.4832 H 1 UNK 0.0552 22 H5 -0.1793 -2.2362 2.1198 H 1 UNK 0.0512 23 H6 -1.6204 -3.0836 1.5527 H 1 UNK 0.0512 24 H7 -0.9881 -2.3106 4.2271 H 1 UNK 0.0435 25 H8 -2.3621 -3.1843 3.7008 H 1 UNK 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 FDBD02177 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.1088 1.4999 0.0196 C.3 1 UNK -0.0374 2 C1 -0.0412 -0.0055 0.0065 C.ar 1 UNK -0.0168 3 C2 -0.1420 -0.6906 -1.1891 C.ar 1 UNK -0.0144 4 C3 -0.0797 -2.0763 -1.2005 C.ar 1 UNK 0.1300 5 C4 0.0837 -2.7709 -0.0105 C.ar 1 UNK -0.0173 6 C5 0.1839 -2.0813 1.1821 C.ar 1 UNK -0.0278 7 C6 0.1272 -0.6996 1.1902 C.ar 1 UNK 0.1293 8 N 0.2353 0.0368 2.4694 N.pl3 1 UNK 0.0567 9 O 0.8363 1.0952 2.5139 O.2 1 UNK -0.1261 10 O1 -0.2768 -0.4156 3.4777 O.2 1 UNK -0.1261 11 O2 -0.1790 -2.7525 -2.3751 O.3 1 UNK -0.4261 12 P 1.2335 -3.0113 -3.1031 P.3 1 UNK 0.3609 13 S 2.2461 -1.4473 -3.0683 S.2 1 UNK 0.0363 14 O3 2.0273 -4.1818 -2.3337 O.3 1 UNK -0.3050 15 C7 3.4198 -4.4362 -2.5288 C.3 1 UNK 0.0464 16 O4 0.9774 -3.4509 -4.6306 O.3 1 UNK -0.3050 17 C8 2.0054 -3.4515 -5.6232 C.3 1 UNK 0.0464 18 H -0.0137 1.8525 1.0254 H 1 UNK 0.0278 19 H1 -1.0478 1.8183 -0.3827 H 1 UNK 0.0278 20 H2 0.6871 1.8979 -0.5746 H 1 UNK 0.0278 21 H3 -0.2635 -0.1718 -2.0729 H 1 UNK 0.0657 22 H4 0.1303 -3.8018 -0.0165 H 1 UNK 0.0655 23 H5 0.3012 -2.5977 2.0679 H 1 UNK 0.0641 24 H6 3.7220 -5.2576 -1.9132 H 1 UNK 0.0529 25 H7 3.9821 -3.5655 -2.2630 H 1 UNK 0.0529 26 H8 3.5980 -4.6760 -3.5562 H 1 UNK 0.0529 27 H9 1.5993 -3.7798 -6.5571 H 1 UNK 0.0529 28 H10 2.7905 -4.1137 -5.3232 H 1 UNK 0.0529 29 H11 2.3962 -2.4614 -5.7326 H 1 UNK 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 FDBD01954 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0224 1.7987 0.0119 C.3 1 UNK 0.0970 2 Cl 0.0021 -0.0041 0.0020 Cl 1 UNK -0.1083 3 Cl1 1.6691 2.4228 -0.0009 Cl 1 UNK -0.1083 4 H -0.5232 2.1438 0.8922 H 1 UNK 0.0597 5 H1 -0.5399 2.1531 -0.8550 H 1 UNK 0.0597 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1