@MOLECULE DB04362 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 8.9453 2.0065 8.7290 S.3 1 noname -0.2120 2 C1 9.0342 3.7539 8.8895 C.2 1 noname 0.0798 3 C2 9.2158 1.9110 6.9864 C.2 1 noname 0.0201 4 N1 9.4718 4.1760 7.6686 N.2 1 noname -0.2216 5 C3 8.7292 4.5274 10.0034 C.2 1 noname 0.0164 6 C4 9.5720 3.2418 6.6749 C.2 1 noname 0.0327 7 C5 8.9738 0.7040 6.1678 C.3 1 noname 0.0070 8 O1 8.8471 5.7707 9.9522 O.2 1 noname -0.4477 9 O2 8.3055 3.9358 11.1405 O.3 1 noname -0.4477 10 C6 10.0313 3.6075 5.3381 C.3 1 noname 0.0391 11 C7 9.4792 0.7791 4.7326 C.3 1 noname 0.0547 12 O3 8.8212 -0.2250 4.0030 O.3 1 noname -0.2518 13 P1 9.4632 -0.1793 2.5651 P 1 noname -0.1255 14 O4 8.8443 -1.2553 1.7887 O.2 1 noname -0.3641 15 O5 9.2059 1.2408 1.8841 O.3 1 noname -0.1746 16 O6 11.0181 -0.4481 2.6908 O.3 1 noname -0.3641 17 P2 9.8293 1.3988 0.4338 P 1 noname -0.1250 18 O7 9.5404 2.7315 -0.1040 O.2 1 noname -0.3640 19 O8 9.1613 0.2742 -0.4480 O.3 1 noname -0.2501 20 O9 11.3888 1.1815 0.5240 O.3 1 noname -0.3640 21 C8 9.7599 0.2500 -1.7282 C.3 1 noname 0.0788 22 C9 9.0985 -0.8285 -2.5747 C.3 1 noname 0.1119 23 O10 7.6942 -0.6040 -2.6485 O.3 1 noname -0.3483 24 C10 9.6745 -0.7540 -3.9871 C.3 1 noname 0.1126 25 C11 7.3385 -1.3041 -3.8342 C.3 1 noname 0.1590 26 O11 10.6034 -1.8174 -4.1693 O.3 1 noname -0.3873 27 C12 8.4194 -0.8782 -4.8476 C.3 1 noname 0.1258 28 N2 5.9562 -1.0662 -4.1450 N.3 1 noname 0.0257 29 O12 8.5220 -1.8174 -5.9092 O.3 1 noname -0.3857 30 C13 4.9376 -1.3835 -3.3161 C.2 1 noname 0.1238 31 C14 5.4126 -0.5019 -5.2534 C.2 1 noname -0.0362 32 N3 4.9320 -1.9755 -2.0856 N.2 1 noname -0.2441 33 C15 3.7687 -0.9586 -3.9566 C.2 1 noname 0.0254 34 N4 4.0702 -0.4336 -5.1443 N.2 1 noname -0.2172 35 C16 3.7398 -2.1540 -1.4309 C.2 1 noname 0.0503 36 C17 2.5408 -1.1372 -3.2775 C.2 1 noname 0.0729 37 N5 2.5862 -1.7268 -2.0416 N.2 1 noname -0.2575 38 N6 1.3802 -0.7456 -3.8209 N.3 1 noname -0.1031 39 H1 9.5518 -0.0836 6.6513 H 1 noname 0.0348 40 H2 7.8889 0.6219 6.1026 H 1 noname 0.0348 41 H3 10.2292 2.7035 4.7620 H 1 noname 0.0296 42 H4 9.2621 4.1959 4.8380 H 1 noname 0.0296 43 H5 10.9455 4.1959 5.4163 H 1 noname 0.0296 44 H6 9.1530 1.7246 4.2994 H 1 noname 0.0568 45 H7 10.5357 0.5108 4.7228 H 1 noname 0.0568 46 H8 9.5314 1.2176 -2.1751 H 1 noname 0.0593 47 H9 10.7966 -0.0412 -1.5597 H 1 noname 0.0593 48 H10 9.2176 -1.8111 -2.1183 H 1 noname 0.0656 49 H11 10.2911 0.1085 -4.2398 H 1 noname 0.0657 50 H12 7.2954 -2.3877 -3.7244 H 1 noname 0.0853 51 H13 10.8884 -2.1437 -3.3126 H 1 noname 0.2106 52 H14 8.2194 0.0184 -5.4343 H 1 noname 0.0674 53 H15 8.4875 -2.7081 -5.5529 H 1 noname 0.2107 54 H16 5.9786 -0.1505 -6.1161 H 1 noname 0.1016 55 H17 3.7100 -2.6244 -0.4481 H 1 noname 0.1062 56 H18 1.2225 0.2307 -4.0257 H 1 noname 0.1258 57 H19 0.6632 -1.4268 -4.0257 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 13 16 1 17 15 17 1 18 17 18 2 19 17 19 1 20 17 20 1 21 19 21 1 22 22 21 1 23 22 23 1 24 22 24 1 25 23 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 27 1 30 27 29 1 31 28 30 1 32 28 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 32 35 1 37 33 36 2 38 33 34 1 39 35 37 2 40 36 38 1 41 36 37 1 42 7 39 1 43 7 40 1 44 10 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 11 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 31 54 1 58 35 55 1 59 38 56 1 60 38 57 1 @SUBSTRUCTURE 1 noname 1