@MOLECULE 119025625 59 59 1 SMALL USER_CHARGES @ATOM 1 S1 0.0142 2.8018 2.0868 S.3 1 noname -0.0447 2 S2 -3.5735 3.8530 4.6805 S 1 noname 0.0602 3 O1 0.6152 1.0747 0.1617 O.3 1 noname -0.3557 4 O2 3.4549 1.9695 2.9979 O.3 1 noname -0.2015 5 O3 3.2968 -0.9691 1.7618 O.3 1 noname -0.2016 6 O4 3.0781 2.9465 -0.4184 O.3 1 noname -0.2010 7 O5 -0.3283 -1.6628 -0.3110 O.3 1 noname -0.2060 8 O6 4.2077 1.9840 5.0995 O.2 1 noname -0.2548 9 O7 4.2200 -2.9340 2.3208 O.2 1 noname -0.2548 10 O8 3.7863 4.0619 -2.2354 O.2 1 noname -0.2547 11 O9 -1.6355 -3.1434 -1.4030 O.2 1 noname -0.2552 12 O10 -2.1707 3.5288 3.7764 O.3 1 noname -0.0229 13 O11 -3.4145 5.4420 5.2698 O.3 1 noname -0.1078 14 O12 -3.5984 2.8281 5.9155 O.2 1 noname -0.1163 15 O13 -4.9196 3.7392 3.8105 O.2 1 noname -0.1163 16 N1 -2.5039 3.1279 2.6218 N.2 1 noname -0.1114 17 C1 3.1884 1.5313 1.6345 C.3 1 noname 0.1268 18 C2 2.4033 0.1747 1.7034 C.3 1 noname 0.1251 19 C3 2.4638 2.6907 0.8553 C.3 1 noname 0.1325 20 C4 1.4855 -0.0269 0.4497 C.3 1 noname 0.1126 21 C5 0.9625 2.4017 0.5910 C.3 1 noname 0.1386 22 C6 0.6139 -1.2862 0.6976 C.3 1 noname 0.0854 23 C7 4.2500 1.4325 3.9877 C.2 1 noname 0.1407 24 C8 3.3268 -2.0961 2.5866 C.2 1 noname 0.1407 25 C9 3.1497 4.1177 -1.1566 C.2 1 noname 0.1409 26 C10 -1.6677 2.7591 1.7055 C.2 1 noname 0.0989 27 C11 -2.2093 2.3882 0.4009 C.3 1 noname 0.0161 28 C12 5.1777 0.3141 3.8290 C.3 1 noname 0.0220 29 C13 2.3748 -2.4285 3.6623 C.3 1 noname 0.0220 30 C14 -1.0634 -2.8259 -0.3386 C.2 1 noname 0.1390 31 C15 2.5642 5.4176 -0.7857 C.3 1 noname 0.0220 32 C16 -1.1961 -3.7699 0.7894 C.3 1 noname 0.0220 33 C17 -2.2947 3.5146 -0.5229 C.2 1 noname -0.0912 34 C18 -2.6552 3.3569 -1.7994 C.2 1 noname -0.0966 35 H1 4.1551 1.3784 1.1537 H 1 noname 0.0667 36 H2 1.7398 0.2110 2.5809 H 1 noname 0.0667 37 H3 2.5562 3.6150 1.4427 H 1 noname 0.0675 38 H4 2.1030 -0.1826 -0.4513 H 1 noname 0.0657 39 H5 0.6073 3.0691 -0.1943 H 1 noname 0.0755 40 H6 0.0452 -1.1355 1.6150 H 1 noname 0.0601 41 H7 1.2836 -2.1199 0.8280 H 1 noname 0.0601 42 H8 -3.1986 1.9389 0.5270 H 1 noname 0.0381 43 H9 -1.6201 1.6107 -0.0725 H 1 noname 0.0381 44 H10 5.3541 0.0744 2.7835 H 1 noname 0.0336 45 H11 4.7810 -0.5626 4.3409 H 1 noname 0.0336 46 H12 6.1038 0.5499 4.3534 H 1 noname 0.0336 47 H13 1.8959 -3.3825 3.4417 H 1 noname 0.0336 48 H14 1.6165 -1.6485 3.7302 H 1 noname 0.0336 49 H15 2.9081 -2.5003 4.6102 H 1 noname 0.0336 50 H16 1.4843 5.3130 -0.6811 H 1 noname 0.0336 51 H17 2.7848 6.1502 -1.5620 H 1 noname 0.0336 52 H18 2.9903 5.7513 0.1604 H 1 noname 0.0336 53 H19 -1.6409 -3.2569 1.6421 H 1 noname 0.0336 54 H20 -1.8339 -4.6027 0.4932 H 1 noname 0.0336 55 H21 -0.2113 -4.1468 1.0655 H 1 noname 0.0336 56 H22 -2.0777 4.4349 -0.2081 H 1 noname 0.0574 57 H23 -2.7156 4.1368 -2.4086 H 1 noname 0.0534 58 H24 -2.8661 2.4558 -2.1596 H 1 noname 0.0534 59 H25 -3.3597 6.0659 4.5161 H 1 noname 0.2409 @BOND 1 21 1 1 2 1 26 1 3 2 12 1 4 2 13 1 5 2 14 2 6 2 15 2 7 3 20 1 8 3 21 1 9 17 4 1 10 4 23 1 11 18 5 1 12 5 24 1 13 19 6 1 14 6 25 1 15 7 22 1 16 7 30 1 17 8 23 2 18 9 24 2 19 10 25 2 20 11 30 2 21 12 16 1 22 13 59 1 23 16 26 2 24 17 18 1 25 17 19 1 26 17 35 1 27 18 20 1 28 18 36 1 29 19 21 1 30 19 37 1 31 20 22 1 32 20 38 1 33 21 39 1 34 22 40 1 35 22 41 1 36 23 28 1 37 24 29 1 38 25 31 1 39 26 27 1 40 27 33 1 41 27 42 1 42 27 43 1 43 28 44 1 44 28 45 1 45 28 46 1 46 29 47 1 47 29 48 1 48 29 49 1 49 30 32 1 50 31 50 1 51 31 51 1 52 31 52 1 53 32 53 1 54 32 54 1 55 32 55 1 56 33 34 2 57 33 56 1 58 34 57 1 59 34 58 1 @SUBSTRUCTURE 1 noname 1