@MOLECULE 112500402 85 91 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0268 4.2866 -2.9241 S 1 noname -0.0455 2 S2 -2.1720 1.5451 3.4341 S 1 noname -0.0144 3 S3 0.7606 -10.2604 -4.0475 S 1 noname -0.0454 4 S4 6.0148 -5.8674 -12.0924 S 1 noname -0.0439 5 O1 -5.3118 1.5522 -0.7298 O.2 1 noname -0.2825 6 O2 -0.1214 5.1723 -1.4601 O.3 1 noname -0.1486 7 O3 1.2557 4.8011 -3.7406 O.2 1 noname -0.1687 8 O4 -1.3629 4.5618 -3.7701 O.2 1 noname -0.1687 9 O5 -2.4705 1.8567 5.1023 O.3 1 noname -0.1459 10 O6 -0.9003 2.4078 2.9634 O.2 1 noname -0.1645 11 O7 -1.8120 -0.0176 3.4548 O.2 1 noname -0.1645 12 O8 0.7374 -10.6749 -5.7116 O.3 1 noname -0.1486 13 O9 2.0068 -10.9895 -3.3479 O.2 1 noname -0.1687 14 O10 -0.6208 -10.7253 -3.3779 O.2 1 noname -0.1687 15 O11 6.1419 -4.1768 -11.8463 O.3 1 noname -0.1485 16 O12 7.4305 -6.4177 -12.6065 O.2 1 noname -0.1685 17 O13 4.8750 -6.1485 -13.1852 O.2 1 noname -0.1685 18 N1 -1.9595 0.5657 0.6374 N.3 1 noname 0.0204 19 N2 -2.9995 1.0989 0.2381 N.2 1 noname -0.2463 20 N3 0.9096 -2.3990 -2.6114 N.2 1 noname -0.1738 21 N4 0.8372 -3.6153 -2.6611 N.2 1 noname -0.1679 22 N5 3.4896 -6.3553 -6.4750 N.2 1 noname -0.1682 23 N6 -8.8494 4.9898 3.3471 N.3 1 noname -0.1520 24 N7 3.8902 -5.8832 -7.5224 N.2 1 noname -0.1700 25 C1 -0.4026 0.6129 -1.1754 C.2 1 noname 0.0053 26 C2 0.3335 -0.2327 -2.0279 C.2 1 noname 0.0324 27 C3 -1.0666 0.0015 -0.1077 C.2 1 noname 0.0053 28 C4 0.3791 -1.6184 -1.7412 C.2 1 noname 0.0078 29 C5 -0.4778 2.0015 -1.4258 C.2 1 noname 0.0437 30 C6 0.1243 2.5575 -2.5665 C.2 1 noname 0.0337 31 C7 -5.7240 3.3368 2.4930 C.2 1 noname 0.0003 32 C8 -5.9635 2.8624 1.1465 C.2 1 noname -0.0360 33 C9 1.2912 -5.7004 -3.6677 C.2 1 noname 0.0447 34 C10 0.9376 0.3457 -3.1715 C.2 1 noname -0.0037 35 C11 2.0165 -6.4302 -4.6582 C.2 1 noname 0.0401 36 C12 -3.7908 1.6988 1.0416 C.2 1 noname 0.1198 37 C13 -3.5461 2.0054 2.4064 C.2 1 noname 0.1468 38 C14 -0.8735 -1.3228 0.2812 C.2 1 noname -0.0270 39 C15 -0.1818 -2.1633 -0.5668 C.2 1 noname 0.0012 40 C16 0.8252 1.7183 -3.4428 C.2 1 noname 0.0310 41 C17 -4.9993 2.0265 0.3908 C.2 1 noname 0.1044 42 C18 -4.4597 2.8416 2.9987 C.2 1 noname 0.0492 43 C19 1.4730 -4.2907 -3.5810 C.2 1 noname 0.0383 44 C20 1.8411 -7.8392 -4.7673 C.2 1 noname 0.0531 45 C21 2.8760 -5.7132 -5.5330 C.2 1 noname 0.0354 46 C22 0.9563 -8.5120 -3.9058 C.2 1 noname 0.0350 47 C23 0.4045 -6.4079 -2.8105 C.2 1 noname -0.0021 48 C24 -6.6587 4.1073 3.2062 C.2 1 noname -0.0422 49 C25 -7.2072 3.2179 0.5742 C.2 1 noname -0.0131 50 C26 2.3589 -3.6236 -4.4651 C.2 1 noname 0.0155 51 C27 0.2434 -7.7960 -2.9279 C.2 1 noname 0.0312 52 C28 -7.9057 4.3687 2.6229 C.2 1 noname -0.0091 53 C29 3.0622 -4.3250 -5.4249 C.2 1 noname 0.0153 54 C30 -8.1721 3.9393 1.3039 C.2 1 noname -0.0529 55 C31 4.5269 -6.5971 -8.4019 C.2 1 noname 0.0389 56 C32 4.8602 -5.9428 -9.5993 C.2 1 noname 0.0743 57 C33 5.5791 -6.6549 -10.5765 C.2 1 noname 0.0436 58 C34 4.8941 -7.9488 -8.1754 C.2 1 noname 0.0300 59 C35 5.9449 -8.0023 -10.3519 C.2 1 noname 0.0330 60 C36 5.6059 -8.6498 -9.1533 C.2 1 noname -0.0157 61 H1 -0.9831 2.6188 -0.7926 H 1 noname 0.0646 62 H2 1.4545 -0.2341 -3.8424 H 1 noname 0.0630 63 H3 -1.2829 -1.7147 1.1362 H 1 noname 0.0640 64 H4 -0.1668 -3.1653 -0.3329 H 1 noname 0.0646 65 H5 1.2627 2.0907 -4.2841 H 1 noname 0.0640 66 H6 -4.2581 3.1953 3.9053 H 1 noname 0.0647 67 H7 -1.8845 0.3799 1.5572 H 1 noname 0.1559 68 H8 2.3470 -8.3908 -5.4741 H 1 noname 0.0647 69 H9 -0.1392 -5.9274 -2.0887 H 1 noname 0.0630 70 H10 -6.4476 4.4277 4.1498 H 1 noname 0.0645 71 H11 -7.4327 2.9456 -0.3884 H 1 noname 0.0631 72 H12 2.5191 -2.6127 -4.4350 H 1 noname 0.0646 73 H13 -0.3965 -8.2732 -2.2884 H 1 noname 0.0640 74 H14 3.7007 -3.8044 -6.0385 H 1 noname 0.0646 75 H15 -9.0773 4.1358 0.8682 H 1 noname 0.0639 76 H16 -9.6498 5.0986 2.8101 H 1 noname 0.1242 77 H17 -9.0563 4.4587 4.1320 H 1 noname 0.1242 78 H18 4.5821 -4.9607 -9.7477 H 1 noname 0.0663 79 H19 4.6579 -8.4380 -7.3009 H 1 noname 0.0645 80 H20 6.4601 -8.5254 -11.0580 H 1 noname 0.0639 81 H21 5.8679 -9.6236 -8.9763 H 1 noname 0.0623 82 H22 0.7830 5.3549 -1.1297 H 1 noname 0.2388 83 H23 -1.6172 1.9321 5.5783 H 1 noname 0.2388 84 H24 0.7285 -11.6504 -5.8051 H 1 noname 0.2388 85 H25 6.1860 -3.7228 -12.7137 H 1 noname 0.2388 @BOND 1 1 6 1 2 1 7 2 3 1 8 2 4 1 30 1 5 2 9 1 6 2 10 2 7 2 11 2 8 2 37 1 9 3 12 1 10 3 13 2 11 3 14 2 12 3 46 1 13 4 15 1 14 4 16 2 15 4 17 2 16 4 57 1 17 5 41 2 18 6 82 1 19 9 83 1 20 12 84 1 21 15 85 1 22 18 19 1 23 18 27 1 24 18 67 1 25 19 36 2 26 20 21 2 27 20 28 1 28 21 43 1 29 22 24 2 30 22 45 1 31 23 52 1 32 23 76 1 33 23 77 1 34 24 55 1 35 25 26 1 36 25 27 2 37 25 29 1 38 26 28 2 39 26 34 1 40 27 38 1 41 28 39 1 42 29 30 2 43 29 61 1 44 30 40 1 45 31 32 2 46 31 42 1 47 31 48 1 48 32 41 1 49 32 49 1 50 33 35 1 51 33 43 2 52 33 47 1 53 34 40 2 54 34 62 1 55 35 44 1 56 35 45 2 57 36 37 1 58 36 41 1 59 37 42 2 60 38 39 2 61 38 63 1 62 39 64 1 63 40 65 1 64 42 66 1 65 43 50 1 66 44 46 2 67 44 68 1 68 45 53 1 69 46 51 1 70 47 51 2 71 47 69 1 72 48 52 2 73 48 70 1 74 49 54 2 75 49 71 1 76 50 53 2 77 50 72 1 78 51 73 1 79 52 54 1 80 53 74 1 81 54 75 1 82 55 56 2 83 55 58 1 84 56 57 1 85 56 78 1 86 57 59 2 87 58 60 2 88 58 79 1 89 59 60 1 90 59 80 1 91 60 81 1 @SUBSTRUCTURE 1 noname 1