@MOLECULE DB01140 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.5731 -0.0782 1.6512 S.3 1 noname -0.1352 2 C1 1.5962 0.3271 0.1418 C.3 1 noname 0.0924 3 C2 2.6529 -1.9363 1.6424 C.3 1 noname 0.0178 4 N1 0.5743 -0.6286 -0.0048 N.3 1 noname 0.0596 5 C3 0.4661 1.3805 0.1419 C.3 1 noname 0.1141 6 C4 1.5879 -2.5638 0.8556 C.2 1 noname 0.0058 7 C5 0.6337 -1.9574 0.1176 C.2 1 noname 0.0298 8 C6 -0.5396 0.2233 0.0280 C.2 1 noname 0.0860 9 N2 0.2523 2.2118 1.3263 N.3 1 noname -0.0635 10 C7 1.5550 -3.9933 0.8715 C.3 1 noname -0.0410 11 C8 -0.2934 -2.7215 -0.5197 C.2 1 noname 0.1000 12 O1 -1.7826 0.0986 -0.0156 O.2 1 noname -0.2823 13 C9 0.8915 3.3834 1.4468 C.2 1 noname 0.0519 14 O2 -0.8019 -2.3241 -1.5903 O.2 1 noname -0.2531 15 O3 -0.6647 -3.9092 0.0039 O.3 1 noname -0.2143 16 O4 1.6704 3.7658 0.5471 O.2 1 noname -0.2885 17 C10 0.6780 4.2132 2.6289 C.3 1 noname 0.1045 18 N3 -0.7363 4.5710 2.7243 N.3 1 noname -0.3166 19 C11 1.4812 5.4278 2.5224 C.2 1 noname -0.0560 20 C12 2.4438 5.7110 3.4844 C.2 1 noname -0.0409 21 C13 1.2833 6.3009 1.4591 C.2 1 noname -0.0409 22 C14 3.2085 6.8673 3.3830 C.2 1 noname -0.0293 23 C15 2.0480 7.4572 1.3578 C.2 1 noname -0.0293 24 C16 3.0106 7.7404 2.3197 C.2 1 noname -0.0013 25 O5 3.7532 8.8635 2.2212 O.3 1 noname -0.2861 26 H1 2.2979 0.5106 -0.6718 H 1 noname 0.0615 27 H2 3.5400 -2.2712 1.1048 H 1 noname 0.0428 28 H3 2.4395 -2.3256 2.6379 H 1 noname 0.0428 29 H4 0.5219 2.2404 -0.5256 H 1 noname 0.0592 30 H5 -0.3607 1.9674 2.0908 H 1 noname 0.1319 31 H6 1.5470 -4.3451 1.9032 H 1 noname 0.0277 32 H7 0.6568 -4.3418 0.3618 H 1 noname 0.0277 33 H8 2.4363 -4.3826 0.3618 H 1 noname 0.0277 34 H9 -0.6479 -3.8556 0.9622 H 1 noname 0.2217 35 H10 0.9748 3.6590 3.5194 H 1 noname 0.0611 36 H11 -1.0103 5.5426 2.7572 H 1 noname 0.1194 37 H12 -1.4394 3.8467 2.7572 H 1 noname 0.1194 38 H13 2.5990 5.0263 4.3182 H 1 noname 0.0627 39 H14 0.5285 6.0788 0.7048 H 1 noname 0.0627 40 H15 3.9633 7.0894 4.1373 H 1 noname 0.0650 41 H16 1.8928 8.1418 0.5239 H 1 noname 0.0650 42 H17 3.9657 9.1847 3.1006 H 1 noname 0.2181 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 11 14 2 16 11 15 1 17 13 16 2 18 13 17 1 19 17 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 10 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1