@MOLECULE DB03187 41 40 1 SMALL USER_CHARGES @ATOM 1 S1 1.9333 -1.1487 0.3543 S.3 1 noname -0.0908 2 S2 1.3839 -2.8656 1.3718 S.3 1 noname -0.0911 3 C1 1.1355 -1.1260 -1.2590 C.3 1 noname 0.0159 4 C2 1.8954 -4.3112 0.4292 C.3 1 noname 0.0270 5 C3 1.5417 0.1430 -2.0111 C.3 1 noname -0.0313 6 C4 -0.3835 -1.1471 -1.0772 C.3 1 noname -0.0404 7 C5 1.4893 -5.5803 1.1812 C.3 1 noname 0.0531 8 C6 3.0607 0.1640 -2.1929 C.3 1 noname -0.0044 9 C7 -1.0616 -1.1278 -2.4486 C.3 1 noname -0.0517 10 O1 1.8928 -6.7207 0.4376 O.3 1 noname -0.3953 11 S3 3.5384 1.6570 -3.0776 S.3 1 noname -0.1466 12 C8 -2.5806 -1.1488 -2.2667 C.3 1 noname -0.0439 13 C9 5.3255 1.6817 -3.2916 C.3 1 noname 0.0393 14 C10 -3.2587 -1.1296 -3.6381 C.3 1 noname 0.0335 15 N1 5.7136 2.8943 -4.0102 N.3 1 noname -0.3219 16 C11 -4.7083 -1.1497 -3.4646 C.2 1 noname 0.1348 17 O2 -5.4577 -1.1386 -4.4649 O.2 1 noname -0.2559 18 O3 -5.2392 -1.1802 -2.2237 O.3 1 noname -0.2189 19 H1 1.3450 -1.9406 -1.9524 H 1 noname 0.0425 20 H2 1.3237 -4.3616 -0.4975 H 1 noname 0.0412 21 H3 2.9839 -4.3603 0.4014 H 1 noname 0.0412 22 H4 1.1064 0.0710 -3.0078 H 1 noname 0.0286 23 H5 1.2903 0.9850 -1.3661 H 1 noname 0.0286 24 H6 -0.6320 -2.1032 -0.6166 H 1 noname 0.0278 25 H7 -0.6537 -0.2157 -0.5795 H 1 noname 0.0278 26 H8 2.0607 -5.6207 2.1086 H 1 noname 0.0572 27 H9 0.4004 -5.6220 1.2097 H 1 noname 0.0572 28 H10 3.4458 0.2064 -1.1741 H 1 noname 0.0381 29 H11 3.2620 -0.7076 -2.8158 H 1 noname 0.0381 30 H12 -0.8130 -0.1717 -2.9091 H 1 noname 0.0267 31 H13 -0.7914 -2.0591 -2.9463 H 1 noname 0.0267 32 H14 2.1418 -7.4245 1.0411 H 1 noname 0.2100 33 H15 -2.8292 -2.1050 -1.8062 H 1 noname 0.0272 34 H16 -2.8508 -0.2175 -1.7690 H 1 noname 0.0272 35 H17 5.8180 1.7985 -2.3263 H 1 noname 0.0542 36 H18 5.6341 0.8845 -3.9679 H 1 noname 0.0542 37 H19 -3.0262 -0.1735 -4.1070 H 1 noname 0.0372 38 H20 -3.0045 -2.0609 -4.1442 H 1 noname 0.0372 39 H21 6.6807 3.0466 -4.2584 H 1 noname 0.1192 40 H22 5.0146 3.5798 -4.2584 H 1 noname 0.1192 41 H23 -5.3570 -2.0923 -1.9484 H 1 noname 0.2213 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 16 17 2 17 16 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 18 41 1 @SUBSTRUCTURE 1 noname 1