@MOLECULE 125250 40 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9478 -4.0599 1.3600 Cl 1 noname -0.0790 2 C1 1.7270 -3.8223 0.2202 C.2 1 noname 0.0009 3 C2 1.2764 -2.5243 -0.1016 C.2 1 noname 0.0371 4 C3 1.1248 -4.9188 -0.4412 C.2 1 noname 0.0181 5 N1 0.2744 -2.3761 -1.0140 N.2 1 noname -0.2403 6 C4 0.0961 -4.7649 -1.4179 C.2 1 noname 0.0131 7 C5 -0.3485 -3.4161 -1.6743 C.2 1 noname 0.0570 8 C6 -0.3675 -5.9428 -2.0942 C.2 1 noname 0.0643 9 N2 -1.3612 -3.1118 -2.5503 N.3 1 noname 0.0121 10 N3 0.5132 -6.9689 -2.3888 N.2 1 noname -0.2496 11 C7 -1.6967 -6.1210 -2.5533 C.2 1 noname 0.0379 12 C8 -2.2470 -2.0751 -2.5110 C.2 1 noname 0.0023 13 C9 0.2171 -8.0747 -3.1392 C.2 1 noname 0.0551 14 N4 -2.8282 -5.4152 -2.4219 N.2 1 noname -0.2203 15 C10 -1.9899 -7.2439 -3.3233 C.2 1 noname 0.1149 16 C11 -3.2438 -1.9058 -3.5105 C.2 1 noname 0.0043 17 C12 -2.2295 -1.1230 -1.4452 C.2 1 noname -0.0397 18 N5 -1.0520 -8.1844 -3.6245 N.2 1 noname -0.2286 19 C13 1.2226 -9.0981 -3.4096 C.3 1 noname 0.0663 20 C14 -3.7877 -6.0751 -3.0983 C.2 1 noname -0.0476 21 N6 -3.2852 -7.1956 -3.6561 N.3 1 noname 0.0020 22 C15 -4.1619 -0.8425 -3.4628 C.2 1 noname -0.0590 23 C16 -3.5474 -2.6305 -4.6544 C.2 1 noname 0.0271 24 C17 -3.1435 -0.0436 -1.3835 C.2 1 noname -0.0466 25 N7 -4.9565 -0.9514 -4.5309 N.3 1 noname -0.0266 26 C18 -4.1220 0.0987 -2.4021 C.2 1 noname -0.0486 27 N8 -4.5883 -1.9928 -5.2118 N.2 1 noname -0.3151 28 H1 1.7040 -1.6325 0.3564 H 1 noname 0.0855 29 H2 1.4670 -5.9222 -0.1881 H 1 noname 0.0647 30 H3 -1.4699 -3.7391 -3.3344 H 1 noname 0.1357 31 H4 -1.4914 -1.2240 -0.6495 H 1 noname 0.0639 32 H5 1.6062 -9.4886 -2.4671 H 1 noname 0.0312 33 H6 0.7713 -9.9086 -3.9819 H 1 noname 0.0312 34 H7 2.0409 -8.6612 -3.9819 H 1 noname 0.0312 35 H8 -4.8242 -5.7486 -3.1824 H 1 noname 0.1013 36 H9 -3.7846 -7.8709 -4.2171 H 1 noname 0.1552 37 H10 -3.0622 -3.5270 -5.0404 H 1 noname 0.0863 38 H11 -3.0944 0.6699 -0.5610 H 1 noname 0.0623 39 H12 -5.7191 -0.3399 -4.7849 H 1 noname 0.1754 40 H13 -4.8353 0.9223 -2.3700 H 1 noname 0.0643 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 2 21 15 21 1 22 15 18 1 23 16 22 1 24 16 23 1 25 17 24 2 26 20 21 1 27 22 25 1 28 22 26 2 29 23 27 2 30 24 26 1 31 25 27 1 32 3 28 1 33 4 29 1 34 9 30 1 35 17 31 1 36 19 32 1 37 19 33 1 38 19 34 1 39 20 35 1 40 21 36 1 41 23 37 1 42 24 38 1 43 25 39 1 44 26 40 1 @SUBSTRUCTURE 1 noname 1