@MOLECULE 69619048 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 3.6619 -3.4525 -0.1408 S.3 1 noname -0.1061 2 O1 2.3602 1.0779 3.4273 O.2 1 noname -0.2876 3 O2 0.2593 2.5957 -0.4465 O.3 1 noname -0.3924 4 O3 2.4332 -8.4961 -1.9543 O.3 1 noname -0.3910 5 O4 2.0351 -2.2951 3.7351 O.3 1 noname -0.2137 6 O5 3.8510 -3.1632 2.7244 O.2 1 noname -0.2521 7 N1 2.0824 -0.4607 1.4906 N.3 1 noname 0.0556 8 N2 0.4762 -5.2889 -1.6455 N.3 1 noname -0.3102 9 N3 -1.5183 -9.1051 -3.3358 N.3 1 noname -0.3163 10 C1 1.6446 -0.0085 0.2419 C.3 1 noname 0.0431 11 C2 1.8973 1.3995 0.8689 C.3 1 noname 0.0759 12 C3 2.6193 -0.8624 -0.6216 C.3 1 noname 0.0062 13 C4 2.1659 0.7318 2.2419 C.2 1 noname 0.0774 14 C5 2.9556 -1.9342 0.3028 C.2 1 noname 0.0264 15 C6 2.6481 -1.6382 1.5670 C.2 1 noname 0.0411 16 C7 1.5392 -6.2037 -2.1214 C.3 1 noname 0.0343 17 C8 2.4803 -4.1776 -1.3226 C.3 1 noname 0.0233 18 C9 0.6945 2.3604 0.8846 C.3 1 noname 0.0640 19 C10 2.8967 -5.5518 -1.8139 C.3 1 noname -0.0217 20 C11 1.4034 -7.6143 -1.4802 C.3 1 noname 0.0735 21 C12 -0.0222 -8.1622 -1.7985 C.3 1 noname 0.0000 22 C13 1.1287 -4.4375 -0.6607 C.3 1 noname 0.0079 23 C14 3.8864 -0.1480 -1.1416 C.3 1 noname -0.0563 24 C15 -0.3443 -9.5645 -1.3043 C.3 1 noname -0.0341 25 C16 -0.2508 -8.3776 -3.3050 C.3 1 noname 0.0006 26 C17 1.1087 3.6855 1.5275 C.3 1 noname -0.0381 27 C18 -1.4188 -10.0952 -2.2600 C.3 1 noname -0.0044 28 C19 2.8714 -2.3880 2.6794 C.2 1 noname 0.1041 29 H1 0.5890 -0.2935 0.1138 H 1 noname 0.0491 30 H2 2.7822 1.9024 0.4744 H 1 noname 0.0441 31 H3 2.0778 -1.2409 -1.4893 H 1 noname 0.0372 32 H4 1.4506 -6.2539 -3.2128 H 1 noname 0.0492 33 H5 2.3571 -3.5386 -2.1979 H 1 noname 0.0434 34 H6 -0.1181 1.9159 1.4593 H 1 noname 0.0605 35 H7 3.3853 -6.0943 -1.0046 H 1 noname 0.0295 36 H8 3.5708 -5.5232 -2.6700 H 1 noname 0.0295 37 H9 1.5049 -7.5268 -0.3907 H 1 noname 0.0620 38 H10 -0.7727 -7.4967 -1.3639 H 1 noname 0.0343 39 H11 0.5812 -3.4992 -0.5718 H 1 noname 0.0439 40 H12 1.2679 -4.9836 0.2724 H 1 noname 0.0439 41 H13 4.4828 -0.8469 -1.7282 H 1 noname 0.0237 42 H14 3.5967 0.6963 -1.7671 H 1 noname 0.0237 43 H15 4.4740 0.2107 -0.2965 H 1 noname 0.0237 44 H16 0.1453 -4.7165 -2.4248 H 1 noname 0.1226 45 H17 -0.7513 -9.5093 -0.2946 H 1 noname 0.0284 46 H18 0.5471 -10.1857 -1.3914 H 1 noname 0.0284 47 H19 -0.3741 -7.4121 -3.7955 H 1 noname 0.0431 48 H20 0.5436 -9.0021 -3.7138 H 1 noname 0.0431 49 H21 1.4427 3.5048 2.5492 H 1 noname 0.0257 50 H22 0.2571 4.3658 1.5386 H 1 noname 0.0257 51 H23 1.9212 4.1299 0.9528 H 1 noname 0.0257 52 H24 -2.3722 -10.1589 -1.7355 H 1 noname 0.0428 53 H25 -1.1112 -11.0761 -2.6224 H 1 noname 0.0428 54 H26 -2.2859 -8.4607 -3.1358 H 1 noname 0.1222 55 H27 -0.5064 3.2073 -0.4365 H 1 noname 0.2104 56 H28 3.3111 -8.1281 -1.7215 H 1 noname 0.2105 57 H29 2.3726 -2.4473 4.6424 H 1 noname 0.2217 @BOND 1 1 14 1 2 17 1 1 3 2 13 2 4 18 3 1 5 3 55 1 6 20 4 1 7 4 56 1 8 5 28 1 9 5 57 1 10 6 28 2 11 7 10 1 12 7 13 1 13 7 15 1 14 8 16 1 15 8 22 1 16 8 44 1 17 9 25 1 18 9 27 1 19 9 54 1 20 10 11 1 21 10 12 1 22 10 29 1 23 11 13 1 24 11 18 1 25 11 30 1 26 12 14 1 27 12 23 1 28 12 31 1 29 14 15 2 30 15 28 1 31 16 19 1 32 16 20 1 33 16 32 1 34 17 19 1 35 17 22 1 36 17 33 1 37 18 26 1 38 18 34 1 39 19 35 1 40 19 36 1 41 20 21 1 42 20 37 1 43 21 24 1 44 21 25 1 45 21 38 1 46 22 39 1 47 22 40 1 48 23 41 1 49 23 42 1 50 23 43 1 51 24 27 1 52 24 45 1 53 24 46 1 54 25 47 1 55 25 48 1 56 26 49 1 57 26 50 1 58 26 51 1 59 27 52 1 60 27 53 1 @SUBSTRUCTURE 1 noname 1