@MOLECULE DB01037 31 31 1 SMALL USER_CHARGES @ATOM 1 N1 -2.6946 -1.9319 0.5493 N.3 1 noname -0.2923 2 C1 -1.7404 -0.9598 1.0803 C.3 1 noname 0.0114 3 C2 -4.0537 -1.4167 0.7068 C.3 1 noname 0.0599 4 C3 -2.5635 -3.1920 1.2790 C.3 1 noname -0.0121 5 C4 -1.8776 0.3589 0.3167 C.3 1 noname 0.0147 6 C5 -0.3180 -1.4989 0.9155 C.3 1 noname -0.0492 7 C6 -4.9427 -2.3223 0.2122 C.1 1 noname -0.1005 8 C7 -0.9246 1.3297 0.8470 C.2 1 noname -0.0568 9 C8 -5.7220 -3.1162 -0.2215 C.1 1 noname -0.1091 10 C9 0.3523 1.4175 0.3050 C.2 1 noname -0.0634 11 C10 -1.2944 2.1661 1.8938 C.2 1 noname -0.0634 12 C11 1.2595 2.3418 0.8098 C.2 1 noname -0.0629 13 C12 -0.3872 3.0904 2.3986 C.2 1 noname -0.0629 14 C13 0.8898 3.1782 1.8566 C.2 1 noname -0.0681 15 H1 -1.9795 -0.8207 2.1346 H 1 noname 0.0467 16 H2 -4.2671 -1.3508 1.7737 H 1 noname 0.0570 17 H3 -4.1543 -0.5340 0.0753 H 1 noname 0.0570 18 H4 -2.5840 -2.9951 2.3508 H 1 noname 0.0394 19 H5 -3.3896 -3.8523 1.0150 H 1 noname 0.0394 20 H6 -1.6192 -3.6681 1.0150 H 1 noname 0.0394 21 H7 -1.5759 0.1752 -0.7145 H 1 noname 0.0332 22 H8 -2.8672 0.7623 0.5314 H 1 noname 0.0332 23 H9 0.1232 -1.6662 1.8980 H 1 noname 0.0246 24 H10 -0.3475 -2.4396 0.3655 H 1 noname 0.0246 25 H11 0.2834 -0.7752 0.3655 H 1 noname 0.0246 26 H12 -6.2205 -3.6242 0.6041 H 1 noname 0.1238 27 H13 0.6423 0.7616 -0.5159 H 1 noname 0.0625 28 H14 -2.2957 2.0973 2.3188 H 1 noname 0.0625 29 H15 2.2609 2.4106 0.3847 H 1 noname 0.0622 30 H16 -0.6771 3.7463 3.2194 H 1 noname 0.0622 31 H17 1.6012 3.9030 2.2524 H 1 noname 0.0622 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 5 8 1 8 7 9 3 9 8 10 2 10 8 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 13 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 6 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1