@MOLECULE 71314606 94 100 1 SMALL USER_CHARGES @ATOM 1 S1 4.9981 -11.6212 -9.4332 S.3 1 noname 0.0000 2 S2 1.5329 -7.4865 -5.2534 S.3 1 noname 0.0000 3 S3 2.0251 -11.4127 -15.8147 S.3 1 noname 0.0000 4 O1 4.0662 -9.0677 -1.6611 O.2 1 noname 0.0000 5 O2 4.8424 -7.2118 -8.0590 O.2 1 noname 0.0000 6 O3 6.6161 -8.9131 -5.0066 O.2 1 noname 0.0000 7 O4 2.4713 -7.0178 -0.1494 O.3 1 noname 0.0000 8 O5 0.4182 -7.9412 -0.2167 O.2 1 noname 0.0000 9 O6 2.0450 -10.0536 -11.3483 O.2 1 noname 0.0000 10 O7 4.6461 -7.3274 -12.3666 O.3 1 noname 0.0000 11 N1 5.8054 -12.6796 -4.8110 N.3 1 noname 0.0000 12 N2 -1.1969 -5.5842 -1.8514 N.3 1 noname 0.0000 13 N3 4.6659 -9.6741 -7.7333 N.3 1 noname 0.0000 14 N4 2.5393 -7.5147 -2.8380 N.3 1 noname 0.0000 15 N5 4.2033 -8.9197 -4.9893 N.3 1 noname 0.0000 16 N6 4.0205 -8.8523 -10.6868 N.3 1 noname 0.0000 17 N7 4.2078 -8.0229 -13.3280 N.2 1 noname 0.0000 18 N8 3.3633 -9.4770 -15.4726 N.2 1 noname 0.0000 19 N9 3.3618 -9.9956 -17.8688 N.3 1 noname 0.0000 20 C1 5.3490 -13.9970 -5.2788 C.3 1 noname 0.0000 21 C2 6.5227 -13.0405 -3.5901 C.3 1 noname 0.0000 22 C3 -2.3716 -5.3957 -1.0160 C.3 1 noname 0.0000 23 C4 -0.1905 -4.8058 -1.0976 C.3 1 noname 0.0000 24 C5 6.7426 -12.0505 -5.7651 C.3 1 noname 0.0000 25 C6 4.8237 -14.7031 -4.0294 C.3 1 noname 0.0000 26 C7 5.5885 -14.0310 -2.8878 C.3 1 noname 0.0000 27 C8 -0.9112 -7.0237 -1.9629 C.3 1 noname 0.0000 28 C9 -2.3635 -3.8748 -0.8182 C.3 1 noname 0.0000 29 C10 -0.8794 -3.4870 -0.7555 C.3 1 noname 0.0000 30 C11 6.0389 -11.3540 -6.8321 C.2 1 noname 0.0000 31 C12 4.6167 -11.8815 -4.5152 C.3 1 noname 0.0000 32 C13 -1.3702 -4.9215 -3.1430 C.3 1 noname 0.0000 33 C14 0.2171 -7.2821 -2.8157 C.2 1 noname 0.0000 34 C15 2.8724 -6.9846 -4.0999 C.3 1 noname 0.0000 35 C16 3.8690 -10.4279 -8.6292 C.3 1 noname 0.0000 36 C17 4.1529 -7.8469 -3.9659 C.3 1 noname 0.0000 37 C18 5.4249 -10.1343 -6.7087 C.2 1 noname 0.0000 38 C19 3.5412 -9.0774 -9.3082 C.3 1 noname 0.0000 39 C20 6.0526 -12.1817 -8.0406 C.3 1 noname 0.0000 40 C21 1.3886 -7.4225 -2.1919 C.2 1 noname 0.0000 41 C22 -0.0008 -7.3004 -4.2612 C.3 1 noname 0.0000 42 C23 3.6601 -8.3214 -2.5780 C.2 1 noname 0.0000 43 C24 4.4575 -8.3783 -8.2907 C.2 1 noname 0.0000 44 C25 5.5345 -9.2822 -5.5130 C.2 1 noname 0.0000 45 C26 1.3999 -7.4731 -0.8329 C.2 1 noname 0.0000 46 C27 3.0561 -9.3861 -11.6559 C.2 1 noname 0.0000 47 C28 3.4471 -9.0201 -13.0987 C.2 1 noname 0.0000 48 C29 2.9276 -9.8424 -14.2198 C.2 1 noname 0.0000 49 C30 2.0765 -10.9639 -14.1057 C.2 1 noname 0.0000 50 C31 3.0304 -10.1797 -16.5835 C.2 1 noname 0.0000 51 C32 5.4646 -6.2832 -12.8724 C.3 1 noname 0.0000 52 H1 4.5351 -13.8673 -5.9921 H 1 noname 0.0000 53 H2 6.2016 -14.5518 -5.6704 H 1 noname 0.0000 54 H3 6.6481 -12.1550 -2.9671 H 1 noname 0.0000 55 H4 7.4534 -13.5438 -3.8522 H 1 noname 0.0000 56 H5 0.0622 -5.3331 -0.1777 H 1 noname 0.0000 57 H6 0.7348 -4.6636 -1.6560 H 1 noname 0.0000 58 H7 -3.2633 -5.6850 -1.5723 H 1 noname 0.0000 59 H8 -2.2419 -5.9155 -0.0668 H 1 noname 0.0000 60 H9 7.3903 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noname 0.0000 81 H30 2.5083 -8.7567 -9.1286 H 1 noname 0.0000 82 H31 5.7956 -13.2086 -7.7806 H 1 noname 0.0000 83 H32 7.0838 -12.2985 -8.3738 H 1 noname 0.0000 84 H33 -0.6963 -8.1009 -4.5137 H 1 noname 0.0000 85 H34 -0.5114 -6.3687 -4.5049 H 1 noname 0.0000 86 H35 3.3982 -9.3626 -5.3000 H 1 noname 0.0000 87 H36 4.8542 -8.4140 -10.9189 H 1 noname 0.0000 88 H37 1.6302 -11.3842 -13.2905 H 1 noname 0.0000 89 H38 5.8423 -5.6839 -12.0439 H 1 noname 0.0000 90 H39 4.8775 -5.6519 -13.5394 H 1 noname 0.0000 91 H40 6.3025 -6.7121 -13.4221 H 1 noname 0.0000 92 H41 2.9496 -10.6861 -18.4111 H 1 noname 0.0000 93 H42 3.0498 -9.1251 -18.1617 H 1 noname 0.0000 94 H43 2.3561 -6.6407 0.7478 H 1 noname 0.0000 @BOND 1 1 35 1 2 1 39 1 3 2 34 1 4 2 41 1 5 3 49 1 6 3 50 1 7 4 42 2 8 5 43 2 9 6 44 2 10 7 45 1 11 7 94 1 12 8 45 2 13 9 46 2 14 10 17 1 15 10 51 1 16 11 20 1 17 11 21 1 18 11 24 1 19 11 31 1 20 12 22 1 21 12 23 1 22 12 27 1 23 12 32 1 24 13 35 1 25 13 37 1 26 13 43 1 27 14 34 1 28 14 40 1 29 14 42 1 30 36 15 1 31 15 44 1 32 15 86 1 33 38 16 1 34 16 46 1 35 16 87 1 36 17 47 2 37 18 48 1 38 18 50 2 39 19 50 1 40 19 92 1 41 19 93 1 42 20 25 1 43 20 52 1 44 20 53 1 45 21 26 1 46 21 54 1 47 21 55 1 48 22 28 1 49 22 58 1 50 22 59 1 51 23 29 1 52 23 56 1 53 23 57 1 54 24 30 1 55 24 60 1 56 24 61 1 57 25 26 1 58 25 64 1 59 25 65 1 60 26 62 1 61 26 63 1 62 27 33 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 70 1 69 29 71 1 70 30 37 2 71 30 39 1 72 31 72 1 73 31 73 1 74 31 74 1 75 32 75 1 76 32 76 1 77 32 77 1 78 33 40 2 79 33 41 1 80 34 36 1 81 34 78 1 82 35 38 1 83 35 79 1 84 36 42 1 85 36 80 1 86 37 44 1 87 38 43 1 88 38 81 1 89 39 82 1 90 39 83 1 91 40 45 1 92 41 84 1 93 41 85 1 94 46 47 1 95 47 48 1 96 48 49 2 97 49 88 1 98 51 89 1 99 51 90 1 100 51 91 1 @SUBSTRUCTURE 1 noname 1