@MOLECULE 90479190 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 12.8660 3.7389 0.0313 S.3 1 noname -0.0901 2 S2 6.8719 2.1426 -1.0021 S 1 noname -0.1159 3 O1 6.6934 1.4556 -2.4396 O.2 1 noname -0.1978 4 O2 6.4479 1.1111 0.1531 O.2 1 noname -0.1978 5 N1 7.6844 5.7381 -4.9207 N.3 1 noname -0.3004 6 N2 5.0141 5.6927 -4.0313 N.3 1 noname -0.3037 7 N3 5.8585 3.5819 -0.9795 N.3 1 noname 0.0038 8 C1 7.0612 7.0122 -4.4236 C.3 1 noname 0.0111 9 C2 6.9402 4.4643 -4.6015 C.3 1 noname 0.0111 10 C3 5.5042 7.0113 -4.5383 C.3 1 noname 0.0108 11 C4 5.4163 4.5279 -4.8607 C.3 1 noname 0.0108 12 C5 9.0038 5.7443 -4.2367 C.3 1 noname 0.0018 13 C6 9.8901 4.5532 -4.5967 C.3 1 noname -0.0212 14 C7 3.5517 5.7324 -4.0610 C.3 1 noname -0.0132 15 C8 11.1717 4.4596 -4.0053 C.2 1 noname -0.0511 16 C9 11.6160 3.8805 -2.8321 C.2 1 noname -0.0227 17 C10 10.7558 3.4306 -1.7460 C.2 1 noname 0.0086 18 C11 13.0487 3.7855 -2.7373 C.2 1 noname -0.0153 19 C12 11.2140 3.3904 -0.3872 C.2 1 noname 0.0152 20 C13 13.7252 3.6711 -1.4839 C.2 1 noname -0.0128 21 C14 9.4033 2.9935 -1.8765 C.2 1 noname 0.0321 22 C15 8.5709 2.6243 -0.7881 C.2 1 noname 0.0258 23 C16 13.9278 3.7848 -3.8704 C.2 1 noname -0.0407 24 C17 10.3929 3.0755 0.7169 C.2 1 noname -0.0079 25 C18 9.0647 2.7061 0.5206 C.2 1 noname 0.0197 26 C19 15.1233 3.5313 -1.3873 C.2 1 noname -0.0317 27 C20 15.3250 3.7589 -3.7782 C.2 1 noname -0.0540 28 C21 15.9247 3.5950 -2.5328 C.2 1 noname -0.0538 29 C22 4.4200 3.2677 -0.9049 C.3 1 noname 0.0047 30 C23 6.2330 4.4238 0.1556 C.3 1 noname 0.0047 31 H1 7.3489 7.1764 -3.3852 H 1 noname 0.0443 32 H2 7.5021 7.8701 -4.9313 H 1 noname 0.0443 33 H3 7.1208 4.1886 -3.5625 H 1 noname 0.0443 34 H4 7.3968 3.6498 -5.1637 H 1 noname 0.0443 35 H5 5.0940 7.8122 -3.9232 H 1 noname 0.0443 36 H6 4.9438 3.6254 -4.4730 H 1 noname 0.0443 37 H7 5.1889 4.7243 -5.9085 H 1 noname 0.0443 38 H8 5.2046 7.1086 -5.5818 H 1 noname 0.0443 39 H9 8.8534 5.7722 -3.1575 H 1 noname 0.0433 40 H10 9.5312 6.6705 -4.4649 H 1 noname 0.0433 41 H11 9.3418 3.6270 -4.4242 H 1 noname 0.0323 42 H12 10.0331 4.6713 -5.6708 H 1 noname 0.0323 43 H13 3.1550 4.7846 -3.6970 H 1 noname 0.0394 44 H14 3.2134 5.8990 -5.0837 H 1 noname 0.0394 45 H15 3.1972 6.5431 -3.4244 H 1 noname 0.0394 46 H16 11.7733 4.8831 -4.6623 H 1 noname 0.0583 47 H17 8.9675 2.9123 -2.7907 H 1 noname 0.0646 48 H18 13.5898 3.8032 -4.8324 H 1 noname 0.0629 49 H19 10.7367 3.1002 1.6799 H 1 noname 0.0635 50 H20 8.4652 2.4940 1.3320 H 1 noname 0.0639 51 H21 15.5776 3.4027 -0.4794 H 1 noname 0.0634 52 H22 15.8915 3.8510 -4.6274 H 1 noname 0.0622 53 H23 16.9436 3.5261 -2.4655 H 1 noname 0.0623 54 H24 5.6055 5.3150 0.1696 H 1 noname 0.0408 55 H25 6.0940 3.8670 1.0823 H 1 noname 0.0408 56 H26 3.8458 4.1941 -0.8941 H 1 noname 0.0408 57 H27 4.1328 2.6723 -1.7715 H 1 noname 0.0408 58 H28 4.2180 2.7044 0.0061 H 1 noname 0.0408 59 H29 7.2785 4.7170 0.0612 H 1 noname 0.0408 @BOND 1 1 19 1 2 1 20 1 3 2 3 2 4 2 4 2 5 2 7 1 6 2 22 1 7 5 8 1 8 5 9 1 9 5 12 1 10 6 10 1 11 6 11 1 12 6 14 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 11 1 19 9 33 1 20 9 34 1 21 10 35 1 22 10 38 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 39 1 27 12 40 1 28 13 15 1 29 13 41 1 30 13 42 1 31 14 43 1 32 14 44 1 33 14 45 1 34 15 16 2 35 15 46 1 36 16 17 1 37 16 18 1 38 17 19 2 39 17 21 1 40 18 20 1 41 18 23 2 42 19 24 1 43 20 26 2 44 21 22 2 45 21 47 1 46 22 25 1 47 23 27 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 50 1 52 26 28 1 53 26 51 1 54 27 28 2 55 27 52 1 56 28 53 1 57 29 56 1 58 29 57 1 59 29 58 1 60 30 54 1 61 30 55 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1