@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