@MOLECULE 75124282 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.3675 0.6130 -3.0748 O.3 1 noname -0.2045 2 O2 -2.5523 1.0092 -2.2895 O.3 1 noname -0.2052 3 O3 -2.8260 0.3085 -0.1666 O.2 1 noname -0.2517 4 O4 0.2314 -1.2149 -4.3835 O.2 1 noname -0.2582 5 N1 1.1616 0.1424 0.8322 N.3 1 noname -0.2994 6 C1 -0.3108 0.2728 0.6273 C.3 1 noname 0.0244 7 C2 1.5121 -1.1124 0.1268 C.3 1 noname 0.0122 8 C3 -0.6144 0.7164 -0.8460 C.3 1 noname 0.0875 9 C4 -0.8027 -1.1487 0.9870 C.3 1 noname -0.0351 10 C5 0.4315 -2.0433 0.7320 C.3 1 noname -0.0359 11 C6 1.4578 -0.8273 -1.4295 C.3 1 noname -0.0095 12 C7 0.1189 -0.1625 -1.9115 C.3 1 noname 0.0828 13 C8 1.4438 -0.0056 2.2591 C.3 1 noname -0.0127 14 C9 -2.0543 0.6672 -1.0822 C.2 1 noname 0.1436 15 C10 0.4105 0.0183 -4.2860 C.2 1 noname 0.0881 16 C11 -3.7498 0.4081 -2.7597 C.3 1 noname 0.0561 17 C12 0.6538 0.7774 -5.4247 C.2 1 noname -0.0033 18 C13 -3.4689 -0.3322 -4.0689 C.3 1 noname -0.0318 19 C14 0.6980 0.1652 -6.6718 C.2 1 noname -0.0060 20 C15 0.8530 2.1488 -5.3163 C.2 1 noname -0.0060 21 C16 -4.7591 -0.9799 -4.5755 C.3 1 noname -0.0632 22 C17 0.9414 0.9243 -7.8105 C.2 1 noname -0.0428 23 C18 1.0963 2.9079 -6.4550 C.2 1 noname -0.0428 24 C19 1.1405 2.2957 -7.7021 C.2 1 noname -0.0355 25 H1 -0.7080 0.9872 1.3612 H 1 noname 0.0476 26 H2 2.5093 -1.4895 0.3535 H 1 noname 0.0468 27 H3 -0.2583 1.7385 -0.9746 H 1 noname 0.0452 28 H4 -1.6067 -1.4371 0.3099 H 1 noname 0.0283 29 H5 -1.1068 -1.2462 2.0292 H 1 noname 0.0283 30 H6 0.1750 -2.8192 0.0107 H 1 noname 0.0283 31 H7 0.7916 -2.4280 1.6861 H 1 noname 0.0283 32 H8 1.6187 -1.7571 -1.9750 H 1 noname 0.0309 33 H9 2.2797 -0.1438 -1.6423 H 1 noname 0.0309 34 H10 -0.5584 -0.9884 -2.1287 H 1 noname 0.0619 35 H11 2.5193 -0.1008 2.4088 H 1 noname 0.0394 36 H12 0.9439 -0.8971 2.6378 H 1 noname 0.0394 37 H13 1.0787 0.8709 2.7945 H 1 noname 0.0394 38 H14 -4.5002 1.1796 -2.9324 H 1 noname 0.0572 39 H15 -4.1188 -0.2975 -2.0153 H 1 noname 0.0572 40 H16 -3.0999 0.3733 -4.8133 H 1 noname 0.0287 41 H17 -2.7185 -1.1037 -3.8962 H 1 noname 0.0287 42 H18 0.5519 -0.8412 -6.7513 H 1 noname 0.0631 43 H19 0.8205 2.5981 -4.4011 H 1 noname 0.0631 44 H20 -4.5590 -1.5073 -5.5082 H 1 noname 0.0231 45 H21 -5.5095 -0.2084 -4.7482 H 1 noname 0.0231 46 H22 -5.1281 -1.6855 -3.8311 H 1 noname 0.0231 47 H23 0.9738 0.4750 -8.7256 H 1 noname 0.0622 48 H24 1.2425 3.9143 -6.3754 H 1 noname 0.0622 49 H25 1.3191 2.8527 -8.5377 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 14 2 6 4 15 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 8 1 11 6 9 1 12 6 25 1 13 7 10 1 14 7 11 1 15 7 26 1 16 8 12 1 17 8 14 1 18 8 27 1 19 9 10 1 20 9 28 1 21 9 29 1 22 10 30 1 23 10 31 1 24 11 12 1 25 11 32 1 26 11 33 1 27 12 34 1 28 13 35 1 29 13 36 1 30 13 37 1 31 15 17 1 32 16 18 1 33 16 38 1 34 16 39 1 35 17 19 2 36 17 20 1 37 18 21 1 38 18 40 1 39 18 41 1 40 19 22 1 41 19 42 1 42 20 23 2 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 24 2 48 22 47 1 49 23 24 1 50 23 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1