@MOLECULE 91667951 50 49 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8460 -3.6340 4.1681 S.2 1 noname 0.1555 2 S2 -0.5642 -4.6420 6.0794 S.2 1 noname 0.1589 3 S3 1.6847 -5.5014 7.7044 S.2 1 noname 0.1656 4 S4 3.8269 -6.6689 9.3979 S 1 noname 0.0468 5 O1 -3.6124 -5.0510 4.2352 O.2 1 noname -0.3125 6 O2 -2.8445 1.1230 0.1580 O.2 1 noname -0.2960 7 O3 -0.0417 -0.4785 2.8468 O.3 1 noname -0.2137 8 O4 -0.9478 -3.5355 7.1815 O.2 1 noname -0.3102 9 O5 -0.0656 -2.5293 2.1017 O.2 1 noname -0.2493 10 O6 0.9670 -6.9414 7.6473 O.2 1 noname -0.3059 11 O7 3.3438 -5.6756 10.5719 O.2 1 noname -0.1910 12 O8 5.4214 -6.8121 9.5707 O.2 1 noname -0.1910 13 O9 -3.2288 5.0175 4.7159 O.3 1 noname -0.2140 14 O10 -4.1183 3.2398 3.6570 O.2 1 noname -0.2496 15 N1 -2.6010 -0.6960 1.3206 N.3 1 noname -0.0710 16 N2 -1.5881 2.8629 5.8103 N.3 1 noname -0.3194 17 C1 -2.2426 -1.5007 2.4176 C.3 1 noname 0.1068 18 C2 -2.9601 -2.8804 2.4493 C.3 1 noname 0.0319 19 C3 -2.0618 1.6200 3.7609 C.3 1 noname -0.0201 20 C4 -2.3866 1.7695 2.2716 C.3 1 noname 0.0232 21 C5 -1.0753 -4.0186 4.4592 C.3 1 noname 0.0655 22 C6 -1.8982 3.0056 4.3888 C.3 1 noname 0.0917 23 C7 -2.6218 0.6743 1.2940 C.2 1 noname 0.0409 24 C8 1.2842 -4.7142 6.1005 C.3 1 noname 0.0668 25 C9 3.4926 -5.8447 7.7738 C.3 1 noname 0.1158 26 C10 -0.7607 -1.5501 2.4478 C.2 1 noname 0.1442 27 C11 -3.1390 3.7594 4.2346 C.2 1 noname 0.1437 28 C12 3.0156 -8.3336 9.5884 C.3 1 noname 0.0463 29 H1 -2.6237 -1.0041 3.2860 H 1 noname 0.0582 30 H2 -4.0079 -2.7514 2.1780 H 1 noname 0.0368 31 H3 -2.5089 -3.5373 1.7056 H 1 noname 0.0368 32 H4 -2.8735 1.0892 4.2583 H 1 noname 0.0293 33 H5 -1.1354 1.0573 3.8760 H 1 noname 0.0293 34 H6 -3.1441 2.5423 2.1408 H 1 noname 0.0361 35 H7 -1.5302 2.2938 1.8475 H 1 noname 0.0361 36 H8 -2.7792 -1.1592 0.4819 H 1 noname 0.1318 37 H9 -0.7172 -4.6927 3.6811 H 1 noname 0.0427 38 H10 -0.5399 -3.0795 4.3192 H 1 noname 0.0427 39 H11 -1.0864 3.5364 3.8913 H 1 noname 0.0571 40 H12 1.6323 -5.3503 5.2866 H 1 noname 0.0427 41 H13 1.7394 -3.7267 6.0241 H 1 noname 0.0427 42 H14 3.7660 -6.5182 6.9615 H 1 noname 0.0545 43 H15 4.0564 -4.9148 7.6995 H 1 noname 0.0545 44 H16 -1.4788 3.7885 6.2298 H 1 noname 0.1191 45 H17 -2.3492 2.3653 6.2768 H 1 noname 0.1191 46 H18 1.9323 -8.2136 9.5747 H 1 noname 0.0426 47 H19 3.3198 -8.9822 8.7668 H 1 noname 0.0426 48 H20 3.3198 -8.7798 10.5352 H 1 noname 0.0426 49 H21 0.9249 -0.5282 2.8957 H 1 noname 0.2213 50 H22 -3.8161 5.6687 4.2784 H 1 noname 0.2213 @BOND 1 1 5 2 2 1 18 1 3 1 21 1 4 2 8 2 5 2 21 1 6 2 24 1 7 3 10 2 8 3 24 1 9 3 25 1 10 4 11 2 11 4 12 2 12 4 25 1 13 4 28 1 14 6 23 2 15 7 26 1 16 7 49 1 17 9 26 2 18 13 27 1 19 13 50 1 20 14 27 2 21 17 15 1 22 15 23 1 23 15 36 1 24 22 16 1 25 16 44 1 26 16 45 1 27 17 18 1 28 17 26 1 29 17 29 1 30 18 30 1 31 18 31 1 32 19 20 1 33 19 22 1 34 19 32 1 35 19 33 1 36 20 23 1 37 20 34 1 38 20 35 1 39 21 37 1 40 21 38 1 41 22 27 1 42 22 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 28 46 1 48 28 47 1 49 28 48 1 @SUBSTRUCTURE 1 noname 1