@MOLECULE DB02968 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 -5.8903 -0.1191 -3.4549 S.3 1 noname -0.1331 2 C1 -4.5616 1.1507 -3.5832 C.3 1 noname 0.0369 3 C2 -4.8639 -1.6023 -3.1308 C.3 1 noname 0.0763 4 C3 -3.3772 0.3631 -2.9786 C.3 1 noname 0.1089 5 C4 -4.9004 2.3367 -2.6780 C.3 1 noname -0.0486 6 C5 -4.2573 1.5351 -5.0326 C.3 1 noname -0.0486 7 N1 -3.8098 -0.9121 -2.3525 N.3 1 noname -0.2913 8 C6 -5.6090 -2.7654 -2.4501 C.3 1 noname 0.1494 9 C7 -2.3949 0.0843 -4.0221 C.2 1 noname 0.1445 10 N2 -6.0651 -2.4256 -1.1925 N.2 1 noname -0.4853 11 C8 -4.6966 -4.0093 -2.4216 C.2 1 noname 0.1481 12 O1 -1.2267 0.5153 -3.9121 O.2 1 noname -0.2491 13 O2 -2.7482 -0.6390 -5.1059 O.3 1 noname -0.2136 14 C9 -6.9716 -3.0789 -0.5866 C.2 1 noname -0.1382 15 O3 -5.0570 -5.0620 -2.9913 O.2 1 noname -0.2488 16 O4 -3.5091 -3.9609 -1.7813 O.3 1 noname -0.2021 17 O5 -7.4813 -4.1453 -1.1743 O.3 1 noname -0.5013 18 C10 -7.4668 -2.7056 0.7140 C.3 1 noname 0.0108 19 C11 -2.6694 -5.1057 -1.7551 C.3 1 noname 0.0712 20 C12 -8.2756 -3.8057 1.2508 C.2 1 noname -0.0553 21 C13 -1.3951 -4.7856 -0.9711 C.3 1 noname 0.0670 22 C14 -9.6726 -3.8547 0.9318 C.2 1 noname -0.0575 23 C15 -7.6389 -4.7979 2.0677 C.2 1 noname -0.0575 24 N3 -0.5306 -5.9643 -0.9441 N.3 1 noname -0.3262 25 C16 -1.7460 -4.4081 0.3949 C.2 1 noname -0.0621 26 C17 -10.4595 -4.9421 1.4463 C.2 1 noname -0.0607 27 C18 -8.4326 -5.8832 2.5796 C.2 1 noname -0.0607 28 O6 -1.4349 -3.2785 0.8306 O.2 1 noname -0.4748 29 O7 -2.4065 -5.2789 1.1874 O.3 1 noname -0.4748 30 C19 -9.8219 -5.9292 2.2561 C.2 1 noname -0.0617 31 H1 -4.3984 -2.2576 -3.8670 H 1 noname 0.0597 32 H2 -2.8923 0.9489 -2.1977 H 1 noname 0.0588 33 H3 -4.8139 2.0338 -1.6346 H 1 noname 0.0245 34 H4 -4.2087 3.1552 -2.8773 H 1 noname 0.0245 35 H5 -5.9202 2.6662 -2.8773 H 1 noname 0.0245 36 H6 -4.1321 0.6317 -5.6294 H 1 noname 0.0245 37 H7 -5.0826 2.1237 -5.4332 H 1 noname 0.0245 38 H8 -3.3406 2.1237 -5.0676 H 1 noname 0.0245 39 H9 -3.4279 -1.2716 -1.4894 H 1 noname 0.1242 40 H10 -6.5649 -2.9715 -2.9318 H 1 noname 0.0542 41 H11 -2.6817 -1.5747 -4.9017 H 1 noname 0.2213 42 H12 -6.5953 -2.6014 1.3604 H 1 noname 0.0302 43 H13 -8.1360 -1.8589 0.5607 H 1 noname 0.0302 44 H14 -3.2258 -5.8617 -1.2011 H 1 noname 0.0585 45 H15 -2.3908 -5.2858 -2.7934 H 1 noname 0.0585 46 H16 -0.8369 -3.9629 -1.4180 H 1 noname 0.0471 47 H17 -10.1265 -3.0819 0.3114 H 1 noname 0.0625 48 H18 -6.5751 -4.7287 2.2946 H 1 noname 0.0625 49 H19 -0.9372 -6.8888 -0.9348 H 1 noname 0.1184 50 H20 0.4734 -5.8541 -0.9348 H 1 noname 0.1184 51 H21 -11.5243 -5.0170 1.2256 H 1 noname 0.0622 52 H22 -7.9880 -6.6589 3.2030 H 1 noname 0.0622 53 H23 -10.4212 -6.7529 2.6438 H 1 noname 0.0622 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 21 25 1 26 22 26 1 27 23 27 2 28 25 28 2 29 25 29 1 30 26 30 2 31 27 30 1 32 3 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 6 38 1 40 7 39 1 41 8 40 1 42 13 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 26 51 1 53 27 52 1 54 30 53 1 @SUBSTRUCTURE 1 noname 1