@MOLECULE 125359 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5926 1.8599 -0.9492 Cl 1 noname -0.0786 2 C1 1.9352 1.6216 -0.7435 C.2 1 noname 0.0041 3 C2 1.0301 2.6978 -0.7730 C.2 1 noname 0.0413 4 C3 1.3988 0.3383 -0.5352 C.2 1 noname 0.0270 5 N1 -0.3008 2.4624 -0.6027 N.2 1 noname -0.2375 6 C4 -0.0057 0.0772 -0.3540 C.2 1 noname 0.0214 7 C5 -0.8894 1.2369 -0.3956 C.2 1 noname 0.0653 8 C6 -0.2824 -1.3181 -0.1603 C.2 1 noname 0.0833 9 N2 -2.2438 1.5566 -0.2880 N.3 1 noname 0.0153 10 N3 -1.5494 -1.7784 0.0296 N.2 1 noname -0.2146 11 N4 0.7397 -2.2577 -0.1593 N.2 1 noname -0.2368 12 C7 -3.5234 1.1220 -0.0998 C.2 1 noname 0.0044 13 C8 -1.8115 -3.1029 0.2134 C.2 1 noname 0.0980 14 C9 0.5099 -3.5841 0.0212 C.2 1 noname 0.0692 15 C10 -4.5680 2.1082 -0.1038 C.2 1 noname 0.0025 16 C11 -3.9253 -0.2240 0.1015 C.2 1 noname 0.0228 17 N5 -0.7764 -3.9784 0.2054 N.2 1 noname -0.2249 18 N6 -3.0675 -3.5316 0.3984 N.3 1 noname -0.0656 19 C12 1.6048 -4.5498 0.0174 C.3 1 noname 0.0696 20 N7 -5.8827 1.6987 0.0852 N.2 1 noname -0.2146 21 C13 -5.2684 -0.6467 0.2951 C.2 1 noname 0.0783 22 C14 -3.4093 -4.4406 -0.6238 C.3 1 noname 0.0264 23 C15 -6.2483 0.3802 0.2794 C.2 1 noname 0.0787 24 F1 -5.5802 -1.8968 0.4755 F 1 noname -0.1465 25 C16 -4.8434 -4.9301 -0.4126 C.3 1 noname 0.0593 26 O1 -7.5493 0.0659 0.4558 O.3 1 noname -0.2346 27 O2 -5.1875 -5.8456 -1.4421 O.3 1 noname -0.3832 28 C17 -8.1471 -0.1997 -0.8045 C.3 1 noname 0.0441 29 C18 -6.5185 -6.2999 -1.2460 C.3 1 noname 0.0356 30 H1 1.3632 3.7238 -0.9294 H 1 noname 0.0855 31 H2 2.1042 -0.4924 -0.5131 H 1 noname 0.0647 32 H3 -2.3430 2.5560 -0.3949 H 1 noname 0.1358 33 H4 -4.3629 3.1686 -0.2504 H 1 noname 0.0857 34 H5 -3.1473 -0.9874 0.1079 H 1 noname 0.0672 35 H6 -3.6488 -3.2262 1.1659 H 1 noname 0.1312 36 H7 1.8793 -4.7919 1.0441 H 1 noname 0.0312 37 H8 1.2876 -5.4568 -0.4974 H 1 noname 0.0312 38 H9 2.4650 -4.1218 -0.4974 H 1 noname 0.0312 39 H10 -3.3804 -3.8612 -1.5466 H 1 noname 0.0456 40 H11 -2.7378 -5.2890 -0.4918 H 1 noname 0.0456 41 H12 -4.8703 -5.5079 0.5113 H 1 noname 0.0579 42 H13 -5.5130 -4.0801 -0.5435 H 1 noname 0.0579 43 H14 -8.2177 -1.2772 -0.9533 H 1 noname 0.0535 44 H15 -9.1454 0.2370 -0.8324 H 1 noname 0.0535 45 H16 -7.5372 0.2370 -1.5953 H 1 noname 0.0535 46 H17 -6.7248 -6.3703 -0.1780 H 1 noname 0.0529 47 H18 -7.2137 -5.5967 -1.7048 H 1 noname 0.0529 48 H19 -6.6388 -7.2813 -1.7048 H 1 noname 0.0529 @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 18 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 23 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 3 30 1 33 4 31 1 34 9 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 22 39 1 42 22 40 1 43 25 41 1 44 25 42 1 45 28 43 1 46 28 44 1 47 28 45 1 48 29 46 1 49 29 47 1 50 29 48 1 @SUBSTRUCTURE 1 noname 1