@MOLECULE DB02229 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 6.8514 1.4684 -1.5479 S 1 noname 0.0396 2 O1 7.5760 0.5183 -0.4990 O.2 1 noname -0.1309 3 O2 7.9332 2.0977 -2.5286 O.2 1 noname -0.1309 4 O3 6.0486 2.7073 -0.7251 O.3 1 noname -0.1078 5 N1 5.7638 0.5945 -2.4194 N.2 1 noname -0.0366 6 C1 4.6629 2.4060 -0.6512 C.3 1 noname 0.1009 7 C2 6.1572 -0.3933 -3.1230 C.2 1 noname 0.1033 8 C3 3.9362 3.5275 0.0937 C.3 1 noname 0.1136 9 O4 7.4371 -0.7147 -3.1522 O.3 1 noname -0.2481 10 C4 5.2117 -1.1530 -3.8806 C.3 1 noname 0.0715 11 O5 4.1197 4.7647 -0.6081 O.3 1 noname -0.3512 12 C5 2.4235 3.2071 0.1599 C.3 1 noname 0.1124 13 N2 5.2365 -2.5453 -3.4352 N.3 1 noname -0.3209 14 C6 3.8101 -0.5759 -3.6728 C.3 1 noname -0.0210 15 C7 3.0183 5.4384 -0.0174 C.3 1 noname 0.1461 16 O6 2.0677 2.8761 1.4942 O.3 1 noname -0.3873 17 C8 1.7868 4.5329 -0.2197 C.3 1 noname 0.1227 18 C9 2.7985 -1.3887 -4.4834 C.3 1 noname -0.0051 19 N3 2.9582 6.8386 -0.2639 N.3 1 noname -0.0874 20 O7 0.7900 4.8695 0.7339 O.3 1 noname -0.3860 21 S2 1.1495 -0.7098 -4.2388 S.3 1 noname -0.1652 22 C10 4.0765 7.5493 -0.2845 C.2 1 noname -0.0450 23 C11 1.8791 7.6605 0.0986 C.3 1 noname 0.1188 24 C12 -0.0405 -1.6661 -5.1925 C.3 1 noname -0.0184 25 N4 3.8815 8.7394 0.1319 N.2 1 noname -0.2189 26 N5 0.6968 7.9774 -0.6726 N.3 1 noname -0.1181 27 C13 2.6236 8.8691 0.3525 C.2 1 noname 0.0612 28 C14 0.0111 9.0747 -0.2462 C.2 1 noname -0.0558 29 C15 1.9334 9.9962 0.6159 C.2 1 noname -0.0223 30 N6 0.6154 10.0072 0.4250 N.2 1 noname -0.2344 31 N7 2.5501 11.0659 1.0535 N.3 1 noname -0.1231 32 H1 4.3108 2.4023 -1.6828 H 1 noname 0.0615 33 H2 4.5940 1.5004 -0.0485 H 1 noname 0.0615 34 H3 4.3682 3.6744 1.0836 H 1 noname 0.0657 35 H4 7.7668 -0.7975 -2.2544 H 1 noname 0.2196 36 H5 5.5303 -1.1120 -4.9222 H 1 noname 0.0552 37 H6 2.0839 2.3489 -0.4199 H 1 noname 0.0657 38 H7 4.3705 -3.0418 -3.2814 H 1 noname 0.1191 39 H8 6.1196 -3.0107 -3.2814 H 1 noname 0.1191 40 H9 3.5619 -0.7230 -2.6217 H 1 noname 0.0295 41 H10 3.8175 0.4287 -4.0956 H 1 noname 0.0295 42 H11 3.2117 5.6204 1.0397 H 1 noname 0.0812 43 H12 2.0419 1.9213 1.5910 H 1 noname 0.2106 44 H13 1.2495 4.5844 -1.1667 H 1 noname 0.0671 45 H14 3.1059 -1.2330 -5.5175 H 1 noname 0.0380 46 H15 2.8503 -2.3847 -4.0435 H 1 noname 0.0380 47 H16 1.1412 4.7509 1.6194 H 1 noname 0.2107 48 H17 5.0538 7.1925 -0.6096 H 1 noname 0.0975 49 H18 1.3398 7.0689 0.8384 H 1 noname 0.0716 50 H19 -0.7051 -2.2001 -4.5133 H 1 noname 0.0343 51 H20 -0.6260 -0.9948 -5.8207 H 1 noname 0.0343 52 H21 0.4889 -2.3823 -5.8207 H 1 noname 0.0343 53 H22 0.3653 7.4566 -1.4719 H 1 noname 0.1310 54 H23 -1.0515 9.2105 -0.4480 H 1 noname 0.0973 55 H24 3.5456 11.0413 1.2222 H 1 noname 0.1258 56 H25 2.0301 11.9151 1.2222 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 8 6 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 12 17 1 17 14 18 1 18 15 19 1 19 15 17 1 20 17 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 21 24 1 25 22 25 2 26 23 26 1 27 23 27 1 28 25 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 31 1 33 29 30 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 20 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 26 53 1 56 28 54 1 57 31 55 1 58 31 56 1 @SUBSTRUCTURE 1 noname 1