@MOLECULE 125418 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8113 1.3165 -0.2284 Cl 1 noname -0.0786 2 C1 2.1255 1.2717 -0.1833 C.2 1 noname 0.0037 3 C2 1.3645 2.4638 -0.2489 C.2 1 noname 0.0413 4 C3 1.4318 0.0382 -0.0788 C.2 1 noname 0.0269 5 N1 0.0056 2.3692 -0.2085 N.2 1 noname -0.2380 6 C4 0.0012 -0.0586 -0.0364 C.2 1 noname 0.0210 7 C5 -0.7096 1.2004 -0.1079 C.2 1 noname 0.0652 8 C6 -0.6001 -1.3735 0.0716 C.2 1 noname 0.0828 9 N2 -2.0368 1.5783 -0.1018 N.3 1 noname 0.0093 10 N3 -1.9605 -1.4784 0.1128 N.2 1 noname -0.2166 11 N4 0.1082 -2.5590 0.1380 N.2 1 noname -0.2380 12 C7 -3.3314 1.0132 -0.0296 C.2 1 noname -0.0169 13 C8 -2.6224 -2.6665 0.2134 C.2 1 noname 0.0965 14 C9 -0.5198 -3.7712 0.2394 C.2 1 noname 0.0687 15 C10 -4.4515 1.8357 -0.0601 C.2 1 noname 0.0008 16 C11 -3.4836 -0.3647 0.0717 C.2 1 noname -0.0526 17 N5 -1.8826 -3.8060 0.2757 N.2 1 noname -0.2269 18 N6 -3.9612 -2.7098 0.2497 N.3 1 noname -0.0771 19 C12 0.2564 -5.0059 0.3076 C.3 1 noname 0.0696 20 C13 -5.7237 1.2804 0.0108 C.2 1 noname 0.0420 21 C14 -4.7558 -0.9201 0.1426 C.2 1 noname -0.0229 22 F1 -6.7721 2.0503 -0.0177 F 1 noname -0.1583 23 C15 -5.8759 -0.0976 0.1122 C.2 1 noname 0.0047 24 N7 -7.1024 -0.6329 0.1805 N.3 1 noname -0.1316 25 C16 -7.3259 -1.8602 -0.3089 C.2 1 noname 0.1285 26 O1 -8.4701 -2.3596 -0.2451 O.2 1 noname -0.2771 27 C17 -6.2332 -2.6140 -0.9166 C.3 1 noname 0.0098 28 H1 1.8226 3.4496 -0.3300 H 1 noname 0.0855 29 H2 2.0241 -0.8755 -0.0288 H 1 noname 0.0647 30 H3 -2.0716 2.5853 -0.1722 H 1 noname 0.1357 31 H4 -4.3321 2.9163 -0.1395 H 1 noname 0.0670 32 H5 -2.6052 -1.0098 0.0956 H 1 noname 0.0639 33 H6 -4.4941 -1.8520 0.2633 H 1 noname 0.1273 34 H7 -4.4375 -3.6004 0.2633 H 1 noname 0.1273 35 H8 0.4240 -5.2725 1.3511 H 1 noname 0.0312 36 H9 -0.2912 -5.8071 -0.1887 H 1 noname 0.0312 37 H10 1.2158 -4.8598 -0.1887 H 1 noname 0.0312 38 H11 -4.8751 -2.0006 0.2221 H 1 noname 0.0641 39 H12 -7.8583 -0.1115 0.6010 H 1 noname 0.1371 40 H13 -5.6092 -3.0444 -0.1334 H 1 noname 0.0324 41 H14 -6.6427 -3.4127 -1.5350 H 1 noname 0.0324 42 H15 -5.6320 -1.9475 -1.5350 H 1 noname 0.0324 @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 2 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 17 1 21 15 20 1 22 16 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 3 28 1 31 4 29 1 32 9 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 19 37 1 40 21 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1