@MOLECULE 50089317 52 56 1 SMALL USER_CHARGES @ATOM 1 S1 5.6266 -2.2288 -0.6745 S 1 noname -0.0820 2 O1 5.0783 -1.9627 -2.1431 O.2 1 noname -0.1923 3 O2 6.8501 -3.2421 -0.7410 O.2 1 noname -0.1923 4 N1 6.1364 -0.7790 0.0041 N.3 1 noname 0.0976 5 C1 4.3669 -2.9087 0.2970 C.2 1 noname 0.0614 6 C2 7.1635 -0.2908 -0.7047 C.2 1 noname 0.0413 7 C3 4.5199 -2.9900 1.6761 C.2 1 noname 0.1045 8 C4 3.2018 -3.3738 -0.3016 C.2 1 noname 0.0438 9 C5 8.5187 -0.6048 -0.4155 C.2 1 noname 0.0689 10 C6 6.9894 0.5910 -1.8173 C.2 1 noname -0.0024 11 F1 5.6104 -2.5548 2.2364 F 1 noname -0.1491 12 C7 3.5078 -3.5364 2.4567 C.2 1 noname 0.0636 13 C8 2.1897 -3.9201 0.4789 C.2 1 noname 0.0109 14 O3 8.7939 -1.4299 0.6170 O.3 1 noname -0.2398 15 N2 9.5604 -0.0922 -1.1576 N.2 1 noname -0.2224 16 C9 8.0594 1.1541 -2.6253 C.2 1 noname -0.0180 17 C10 2.3427 -4.0014 1.8581 C.2 1 noname 0.0640 18 C11 8.9587 -0.6659 1.8025 C.3 1 noname 0.0441 19 C12 9.3770 0.7546 -2.2248 C.2 1 noname 0.0043 20 C13 7.8841 2.0576 -3.7712 C.2 1 noname 0.0057 21 F2 1.3953 -4.5127 2.5886 F 1 noname -0.1601 22 C14 8.9058 2.6370 -4.5893 C.2 1 noname 0.0253 23 C15 6.5756 2.4193 -4.1497 C.2 1 noname 0.0067 24 N3 8.6004 3.4623 -5.6461 N.2 1 noname -0.2046 25 C16 6.1919 3.2554 -5.2160 C.2 1 noname 0.0441 26 C17 7.3019 3.7733 -5.9715 C.2 1 noname 0.0631 27 C18 4.8440 3.6022 -5.5858 C.2 1 noname 0.0563 28 N4 7.0510 4.5884 -7.0396 N.2 1 noname -0.1850 29 N5 4.7502 4.4284 -6.6844 N.2 1 noname -0.2051 30 C19 3.6110 3.1594 -4.9113 C.2 1 noname -0.0089 31 C20 5.7885 4.9344 -7.4252 C.2 1 noname 0.0723 32 C21 2.3141 3.5726 -5.3901 C.2 1 noname 0.0025 33 C22 3.6487 2.2995 -3.7506 C.2 1 noname 0.0025 34 C23 1.1213 3.1404 -4.7343 C.2 1 noname 0.0060 35 C24 2.4610 1.8690 -3.0987 C.2 1 noname 0.0060 36 N6 1.2730 2.3189 -3.6346 N.2 1 noname -0.2430 37 H1 5.8406 -0.2289 0.7978 H 1 noname 0.1507 38 H2 3.0818 -3.3100 -1.3831 H 1 noname 0.0641 39 H3 5.9620 0.8543 -2.0688 H 1 noname 0.0648 40 H4 3.6278 -3.6001 3.5382 H 1 noname 0.0684 41 H5 1.2760 -4.2848 0.0095 H 1 noname 0.0653 42 H6 9.0770 -1.3366 2.6535 H 1 noname 0.0535 43 H7 9.8443 -0.0373 1.7095 H 1 noname 0.0535 44 H8 8.0813 -0.0373 1.9546 H 1 noname 0.0535 45 H9 10.2667 1.1054 -2.7477 H 1 noname 0.0846 46 H10 9.9612 2.4414 -4.3994 H 1 noname 0.0846 47 H11 5.7668 2.0044 -3.5482 H 1 noname 0.0638 48 H12 5.6175 5.5838 -8.2838 H 1 noname 0.1062 49 H13 2.2341 4.2220 -6.2618 H 1 noname 0.0645 50 H14 4.6065 1.9639 -3.3529 H 1 noname 0.0645 51 H15 0.1233 3.4294 -5.0638 H 1 noname 0.0839 52 H16 2.4612 1.2199 -2.2230 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 1 24 20 23 2 25 22 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 31 2 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 31 48 1 53 32 49 1 54 33 50 1 55 34 51 1 56 35 52 1 @SUBSTRUCTURE 1 noname 1