@MOLECULE 118984359 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.6168 -0.9724 1.2640 O.3 1 noname -0.2031 2 O2 1.9909 -2.0108 -0.0879 O.2 1 noname -0.2501 3 N1 5.7649 -3.7091 2.4431 N.3 1 noname -0.3009 4 C1 0.6308 0.4491 -0.7429 C.3 1 noname -0.0219 5 C2 -0.2349 1.2652 1.0937 C.3 1 noname -0.0397 6 C3 1.8942 0.4738 0.2126 C.3 1 noname 0.0843 7 C4 -0.1172 1.7333 -0.3567 C.3 1 noname -0.0462 8 C5 1.2044 0.9484 1.5517 C.3 1 noname -0.0309 9 C6 -0.4880 -0.6002 -0.4354 C.3 1 noname -0.0488 10 C7 -0.9888 -0.0773 0.9313 C.3 1 noname -0.0501 11 C8 2.9788 1.4014 -0.3408 C.2 1 noname -0.0479 12 C9 2.4773 -0.9794 0.4243 C.2 1 noname 0.1460 13 C10 3.5297 1.1475 -1.6624 C.2 1 noname -0.0527 14 C11 3.4615 2.5646 0.3861 C.2 1 noname -0.0527 15 C12 4.0042 -2.3223 1.2864 C.3 1 noname 0.0692 16 C13 4.5052 2.0147 -2.2538 C.2 1 noname -0.0594 17 C14 4.4337 3.4513 -0.1702 C.2 1 noname -0.0594 18 C15 5.1813 -2.3850 2.2817 C.3 1 noname 0.0224 19 C16 4.9170 3.1439 -1.4782 C.2 1 noname -0.0613 20 C17 6.9279 -3.6335 3.3190 C.3 1 noname -0.0016 21 C18 4.9211 -4.6677 3.1855 C.3 1 noname -0.0016 22 C19 7.2400 -5.1178 3.5452 C.3 1 noname -0.0392 23 C20 5.8661 -5.8018 3.5616 C.3 1 noname -0.0392 24 H1 0.8743 0.4351 -1.8129 H 1 noname 0.0317 25 H2 -0.7364 1.9921 1.7369 H 1 noname 0.0303 26 H3 -1.1038 1.7324 -0.8200 H 1 noname 0.0272 27 H4 0.4341 2.6662 -0.4745 H 1 noname 0.0272 28 H5 1.1859 0.1229 2.2632 H 1 noname 0.0284 29 H6 1.6858 1.8567 1.9140 H 1 noname 0.0284 30 H7 -1.2848 -0.5087 -1.1735 H 1 noname 0.0270 31 H8 -0.1362 -1.6317 -0.4145 H 1 noname 0.0270 32 H9 -2.0608 0.1123 0.8771 H 1 noname 0.0269 33 H10 -0.7390 -0.7349 1.7639 H 1 noname 0.0269 34 H11 3.2130 0.3295 -2.1828 H 1 noname 0.0625 35 H12 3.0957 2.7527 1.3195 H 1 noname 0.0625 36 H13 3.1802 -2.9306 1.6593 H 1 noname 0.0586 37 H14 4.2679 -2.7006 0.2987 H 1 noname 0.0586 38 H15 4.8873 1.8355 -3.1824 H 1 noname 0.0622 39 H16 4.7674 4.2668 0.3435 H 1 noname 0.0622 40 H17 4.8566 -2.0103 3.2525 H 1 noname 0.0454 41 H18 5.9730 -1.7410 1.8988 H 1 noname 0.0454 42 H19 5.6053 3.7747 -1.8889 H 1 noname 0.0622 43 H20 6.6410 -3.1743 4.2650 H 1 noname 0.0430 44 H21 7.7449 -3.0371 2.9130 H 1 noname 0.0430 45 H22 4.1396 -5.0488 2.5282 H 1 noname 0.0430 46 H23 4.5225 -4.1781 4.0740 H 1 noname 0.0430 47 H24 7.7204 -5.2444 4.5154 H 1 noname 0.0280 48 H25 7.8203 -5.4960 2.7035 H 1 noname 0.0280 49 H26 5.6415 -6.1418 4.5725 H 1 noname 0.0280 50 H27 5.8318 -6.5790 2.7982 H 1 noname 0.0280 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 18 1 5 3 20 1 6 3 21 1 7 4 6 1 8 4 7 1 9 4 9 1 10 4 24 1 11 5 7 1 12 5 8 1 13 5 10 1 14 5 25 1 15 6 8 1 16 6 11 1 17 6 12 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 10 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 2 28 11 14 1 29 13 16 1 30 13 34 1 31 14 17 2 32 14 35 1 33 15 18 1 34 15 36 1 35 15 37 1 36 16 19 2 37 16 38 1 38 17 19 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 20 22 1 44 20 43 1 45 20 44 1 46 21 23 1 47 21 45 1 48 21 46 1 49 22 23 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 @SUBSTRUCTURE 1 noname 1