@MOLECULE 57519748 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3026 -7.4619 -1.0503 O.3 1 noname -0.3802 2 O2 -1.6703 -11.7217 -2.0817 O.2 1 noname -0.2511 3 O3 4.3470 -3.9668 -7.9916 O.3 1 noname -0.3856 4 N1 0.2934 -10.7439 -2.8353 N.3 1 noname -0.1049 5 N2 -0.4068 -12.6091 -3.7977 N.3 1 noname -0.1056 6 N3 2.5815 -12.1745 -5.9109 N.2 1 noname -0.2398 7 N4 2.2460 -4.6430 -3.9881 N.2 1 noname -0.2469 8 C1 1.1790 -11.0014 -3.8367 C.2 1 noname 0.0296 9 C2 0.7447 -12.2128 -4.3935 C.2 1 noname 0.0323 10 C3 0.3243 -9.7383 -1.8151 C.3 1 noname 0.0383 11 C4 2.3215 -10.3198 -4.3744 C.2 1 noname 0.0152 12 C5 -0.6821 -11.6926 -2.8490 C.2 1 noname 0.1301 13 C6 -0.5235 -8.4319 -2.1366 C.3 1 noname 0.0680 14 C7 2.9787 -10.9404 -5.4702 C.2 1 noname 0.0428 15 C8 2.8285 -9.0491 -3.9687 C.2 1 noname -0.0094 16 C9 1.4996 -12.8252 -5.4093 C.2 1 noname 0.0271 17 C10 3.4879 -8.1692 -4.8563 C.2 1 noname -0.0324 18 C11 -1.1956 -13.7595 -4.0978 C.3 1 noname 0.0008 19 C12 4.0511 -10.2685 -6.0841 C.2 1 noname -0.0076 20 C13 -0.0437 -7.8195 -3.4627 C.3 1 noname -0.0374 21 C14 3.3421 -6.6904 -4.8015 C.2 1 noname -0.0028 22 C15 4.2597 -8.8905 -5.8137 C.2 1 noname -0.0260 23 C16 4.6403 -3.5183 -6.6867 C.3 1 noname 0.0856 24 C17 3.8389 -4.3918 -5.7595 C.2 1 noname -0.0027 25 C18 4.0147 -5.8203 -5.7222 C.2 1 noname -0.0165 26 C19 6.1370 -3.6540 -6.3956 C.3 1 noname -0.0320 27 C20 4.4323 -1.9935 -6.7368 C.3 1 noname -0.0320 28 C21 2.5274 -5.9495 -3.8932 C.2 1 noname 0.0089 29 C22 2.8637 -3.8630 -4.8700 C.2 1 noname 0.0087 30 C23 -0.8989 -7.6866 0.2461 C.3 1 noname 0.0360 31 H1 -0.0248 -10.2092 -0.8967 H 1 noname 0.0467 32 H2 1.3569 -9.5086 -1.5512 H 1 noname 0.0467 33 H3 -1.5940 -8.6367 -2.2951 H 1 noname 0.0613 34 H4 2.7445 -8.7455 -3.0181 H 1 noname 0.0636 35 H5 1.2415 -13.7364 -5.7827 H 1 noname 0.0857 36 H6 -1.5376 -13.7001 -5.1296 H 1 noname 0.0404 37 H7 -2.0750 -13.8359 -3.4564 H 1 noname 0.0404 38 H8 -0.5973 -14.6581 -3.9585 H 1 noname 0.0404 39 H9 4.6654 -10.7599 -6.7352 H 1 noname 0.0645 40 H10 -0.0643 -8.4502 -4.3437 H 1 noname 0.0257 41 H11 -0.3739 -6.8162 -3.6834 H 1 noname 0.0257 42 H12 0.9334 -7.7825 -3.1595 H 1 noname 0.0257 43 H13 5.0066 -8.4204 -6.3261 H 1 noname 0.0629 44 H14 4.6905 -6.2394 -6.3721 H 1 noname 0.0634 45 H15 6.3437 -3.3031 -5.3846 H 1 noname 0.0263 46 H16 6.4311 -4.6998 -6.4845 H 1 noname 0.0263 47 H17 6.7018 -3.0557 -7.1105 H 1 noname 0.0263 48 H18 4.6411 -1.5659 -5.7562 H 1 noname 0.0263 49 H19 3.4012 -1.7765 -7.0157 H 1 noname 0.0263 50 H20 5.1073 -1.5587 -7.4740 H 1 noname 0.0263 51 H21 2.1470 -6.2643 -3.0372 H 1 noname 0.0845 52 H22 2.6177 -2.8827 -4.7790 H 1 noname 0.0843 53 H23 -0.6279 -6.8712 0.9169 H 1 noname 0.0529 54 H24 -1.9834 -7.7286 0.1449 H 1 noname 0.0529 55 H25 -0.5353 -8.6294 0.6548 H 1 noname 0.0529 56 H26 3.3861 -3.8749 -8.1604 H 1 noname 0.2112 @BOND 1 13 1 1 2 1 30 1 3 2 12 2 4 3 23 1 5 3 56 1 6 4 8 1 7 4 10 1 8 4 12 1 9 5 9 1 10 5 12 1 11 5 18 1 12 6 14 2 13 6 16 1 14 7 28 2 15 7 29 1 16 8 9 1 17 8 11 2 18 9 16 2 19 10 13 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 15 1 24 13 20 1 25 13 33 1 26 14 19 1 27 15 17 2 28 15 34 1 29 16 35 1 30 17 21 1 31 17 22 1 32 18 36 1 33 18 37 1 34 18 38 1 35 19 22 2 36 19 39 1 37 20 40 1 38 20 41 1 39 20 42 1 40 21 25 2 41 21 28 1 42 22 43 1 43 23 24 1 44 23 26 1 45 23 27 1 46 24 25 1 47 24 29 2 48 25 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1