@MOLECULE DB01330 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.7878 -1.2197 0.9568 S.3 1 noname -0.1323 2 C1 2.1435 0.5776 0.7720 C.3 1 noname 0.1201 3 C2 2.4198 -1.9446 -0.6313 C.3 1 noname 0.0190 4 N1 1.8485 0.9428 -0.5472 N.3 1 noname 0.0692 5 C3 1.1374 1.6796 1.1654 C.3 1 noname 0.2262 6 C4 2.5231 -0.9779 -1.7324 C.2 1 noname 0.0151 7 C5 2.2284 0.3368 -1.6596 C.2 1 noname 0.0361 8 C6 0.8547 1.9135 -0.3322 C.2 1 noname 0.1020 9 O1 1.7954 2.8653 1.6194 O.3 1 noname -0.3528 10 N2 -0.0631 1.2643 1.9116 N.3 1 noname -0.0451 11 C7 2.9755 -1.4558 -3.0058 C.3 1 noname 0.0249 12 C8 2.3275 1.0805 -2.7939 C.2 1 noname 0.1013 13 O2 0.0996 2.6279 -1.0264 O.2 1 noname -0.2713 14 C9 0.8248 3.8419 1.9666 C.3 1 noname 0.0386 15 C10 0.1815 1.3568 3.3539 C.2 1 noname 0.0604 16 S2 4.7787 -1.2057 -3.0910 S.3 1 noname -0.0373 17 O3 2.6212 2.2934 -2.7224 O.2 1 noname -0.2529 18 O4 2.1086 0.5089 -3.9972 O.3 1 noname -0.2142 19 O5 1.2730 1.6752 3.8733 O.2 1 noname -0.2859 20 C11 -1.0752 1.0122 4.1261 C.3 1 noname 0.1339 21 C12 5.4170 -2.0838 -4.4672 C.2 1 noname 0.0758 22 S3 -0.7413 0.7885 5.9201 S.3 1 noname -0.0734 23 S4 -1.4190 -0.7965 4.1554 S.3 1 noname -0.0734 24 N3 6.6819 -1.9474 -4.8745 N.2 1 noname -0.1041 25 N4 4.7885 -3.0525 -5.1495 N.3 1 noname 0.0718 26 C13 -0.9390 -1.0436 5.9169 C.2 1 noname 0.0668 27 N5 6.8715 -2.9776 -5.6226 N.2 1 noname -0.0818 28 N6 5.7578 -3.6390 -5.7866 N.2 1 noname -0.1731 29 C14 3.4125 -3.3596 -5.1704 C.3 1 noname -0.0070 30 C15 -0.8019 -2.0537 6.7712 C.2 1 noname 0.1254 31 C16 -0.4082 -1.8135 8.0506 C.2 1 noname 0.1295 32 C17 -1.0553 -3.3268 6.3654 C.2 1 noname 0.0568 33 O6 0.3352 -0.8410 8.3037 O.2 1 noname -0.2503 34 O7 -0.8203 -2.6254 9.0474 O.3 1 noname -0.2130 35 O8 -0.4418 -4.2828 6.8870 O.2 1 noname -0.2875 36 N7 -1.9626 -3.5562 5.4064 N.3 1 noname -0.0801 37 H1 3.1224 0.7727 1.2098 H 1 noname 0.0644 38 H2 3.4613 -2.2445 -0.5156 H 1 noname 0.0428 39 H3 1.6918 -2.6479 -1.0356 H 1 noname 0.0428 40 H4 -0.9306 0.9595 1.4938 H 1 noname 0.1346 41 H5 2.7327 -2.5178 -2.9691 H 1 noname 0.0432 42 H6 2.4598 -0.8028 -3.7098 H 1 noname 0.0432 43 H7 0.7536 3.9136 3.0519 H 1 noname 0.0530 44 H8 1.1192 4.8083 1.5572 H 1 noname 0.0530 45 H9 -0.1433 3.5536 1.5572 H 1 noname 0.0530 46 H10 2.1253 -0.4466 -3.9053 H 1 noname 0.2217 47 H11 -1.6543 1.7961 3.6379 H 1 noname 0.0637 48 H12 3.0430 -3.4420 -4.1483 H 1 noname 0.0455 49 H13 2.8716 -2.5684 -5.6896 H 1 noname 0.0455 50 H14 3.2593 -4.3056 -5.6896 H 1 noname 0.0455 51 H15 -0.7100 -3.5410 8.7806 H 1 noname 0.2216 52 H16 -2.9400 -3.6426 5.6461 H 1 noname 0.1274 53 H17 -1.6692 -3.6426 4.4438 H 1 noname 0.1274 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 8 1 11 6 11 1 12 6 7 2 13 7 12 1 14 8 13 2 15 9 14 1 16 10 15 1 17 11 16 1 18 12 17 2 19 12 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 27 28 2 34 30 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 32 35 2 39 32 36 1 40 2 37 1 41 3 38 1 42 3 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 14 43 1 47 14 44 1 48 14 45 1 49 18 46 1 50 20 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 34 51 1 55 36 52 1 56 36 53 1 @SUBSTRUCTURE 1 noname 1