@MOLECULE 50343220 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.7477 -0.0090 -0.1080 S.3 1 noname -0.1494 2 C1 1.9796 1.7173 -0.4216 C.2 1 noname 0.1125 3 C2 0.0424 0.0824 0.2924 C.2 1 noname 0.0501 4 N1 0.7432 2.2427 -0.2123 N.2 1 noname -0.1898 5 N2 3.1034 2.3535 -0.7793 N.3 1 noname -0.0936 6 C3 -0.3005 1.4447 0.1561 C.2 1 noname 0.0415 7 C4 -0.8757 -0.8920 0.6754 C.2 1 noname 0.0144 8 C5 3.0895 3.6790 -0.9753 C.2 1 noname 0.1372 9 C6 -1.6139 1.9257 0.3851 C.2 1 noname -0.0004 10 C7 -2.2262 -0.4554 0.9272 C.2 1 noname -0.0143 11 O1 4.1378 4.2725 -1.3090 O.2 1 noname -0.2752 12 C8 1.8500 4.4301 -0.7992 C.3 1 noname 0.0099 13 C9 -2.5704 0.9438 0.7730 C.2 1 noname -0.0159 14 C10 -3.2404 -1.4094 1.3311 C.2 1 noname 0.0288 15 N3 -4.5327 -0.9848 1.5672 N.2 1 noname -0.2209 16 C11 -2.9201 -2.8063 1.4913 C.2 1 noname -0.0168 17 C12 -5.5626 -1.7923 1.9495 C.2 1 noname 0.0889 18 C13 -3.9666 -3.6474 1.8831 C.2 1 noname 0.0127 19 N4 -5.2075 -3.1064 2.0874 N.2 1 noname -0.2338 20 N5 -6.8052 -1.3416 2.1694 N.3 1 noname 0.0300 21 C14 -7.5085 -1.3967 1.0301 C.2 1 noname -0.0304 22 C15 -8.8338 -0.9782 1.0106 C.2 1 noname -0.0554 23 C16 -6.9126 -1.8723 -0.1322 C.2 1 noname -0.0554 24 C17 -9.5633 -1.0354 -0.1712 C.2 1 noname -0.0623 25 C18 -7.6421 -1.9294 -1.3140 C.2 1 noname -0.0623 26 C19 -8.9675 -1.5110 -1.3335 C.2 1 noname -0.0807 27 H1 3.9609 1.8340 -0.9011 H 1 noname 0.1394 28 H2 -0.5577 -1.9301 0.7720 H 1 noname 0.0645 29 H3 -1.8709 2.9788 0.2707 H 1 noname 0.0646 30 H4 1.6475 4.5527 0.2648 H 1 noname 0.0324 31 H5 1.9497 5.4103 -1.2654 H 1 noname 0.0324 32 H6 1.0273 3.8879 -1.2654 H 1 noname 0.0324 33 H7 -3.5934 1.2720 0.9568 H 1 noname 0.0630 34 H8 -1.9226 -3.2120 1.3222 H 1 noname 0.0661 35 H9 -3.8162 -4.7171 2.0284 H 1 noname 0.0841 36 H10 -7.1572 -1.0114 3.0566 H 1 noname 0.1373 37 H11 -9.3011 -0.6053 1.9220 H 1 noname 0.0639 38 H12 -5.8733 -2.2004 -0.1169 H 1 noname 0.0639 39 H13 -10.6027 -0.7073 -0.1866 H 1 noname 0.0623 40 H14 -7.1748 -2.3024 -2.2254 H 1 noname 0.0623 41 H15 -9.5395 -1.5558 -2.2602 H 1 noname 0.0622 @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 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 5 27 1 31 7 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 18 35 1 39 20 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1