@MOLECULE 100644 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5033 8.8395 2.8837 Cl 1 noname -0.0658 2 C1 7.2216 7.8239 2.4693 C.2 1 noname 0.0355 3 C2 5.9154 8.1982 2.7624 C.2 1 noname 0.0589 4 C3 7.4717 6.6128 1.8347 C.2 1 noname -0.0068 5 F1 5.6813 9.3319 3.3563 F 1 noname -0.1566 6 C4 4.8594 7.3614 2.4209 C.2 1 noname 0.0253 7 C5 6.4157 5.7759 1.4933 C.2 1 noname -0.0295 8 C6 5.1095 6.1503 1.7863 C.2 1 noname -0.0049 9 N1 4.0914 5.3436 1.4572 N.3 1 noname -0.1344 10 C7 4.3326 4.1760 0.8454 C.2 1 noname 0.0395 11 O1 5.5072 3.8393 0.5819 O.2 1 noname -0.2743 12 N2 3.3145 3.3693 0.5163 N.3 1 noname -0.0553 13 C8 3.5682 2.1407 -0.1274 C.3 1 noname 0.0330 14 C9 2.3052 1.4522 -0.3772 C.2 1 noname 0.0370 15 C10 1.7704 0.5618 0.5876 C.2 1 noname 0.0723 16 C11 1.5995 1.6658 -1.5864 C.2 1 noname -0.0260 17 O2 2.3760 0.3751 1.6650 O.2 1 noname -0.2968 18 C12 0.5509 -0.1184 0.3360 C.2 1 noname -0.0077 19 N3 0.4165 1.0154 -1.8163 N.3 1 noname 0.0627 20 C13 -0.1299 0.1381 -0.9228 C.2 1 noname 0.0082 21 C14 0.0055 -1.0231 1.2894 C.2 1 noname -0.0076 22 C15 -0.2322 1.2491 -2.9654 C.2 1 noname -0.0433 23 C16 -1.3577 -0.5135 -1.2318 C.2 1 noname -0.0078 24 C17 -1.2248 -1.6598 0.9688 C.2 1 noname -0.0205 25 C18 -0.1174 2.4861 -3.5890 C.2 1 noname -0.0523 26 C19 -1.0198 0.2547 -3.5336 C.2 1 noname -0.0523 27 C20 -1.8929 -1.4115 -0.2650 C.2 1 noname 0.0058 28 C21 -0.7902 2.7285 -4.7809 C.2 1 noname -0.0602 29 C22 -1.6926 0.4972 -4.7255 C.2 1 noname -0.0602 30 Cl2 -3.3497 -2.1987 -0.5873 Cl 1 noname -0.0805 31 C23 -1.5778 1.7341 -5.3492 C.2 1 noname -0.0654 32 H1 8.4960 6.3192 1.6049 H 1 noname 0.0639 33 H2 3.8351 7.6550 2.6507 H 1 noname 0.0670 34 H3 6.6118 4.8262 0.9957 H 1 noname 0.0639 35 H4 3.1424 5.6156 1.6701 H 1 noname 0.1384 36 H5 2.3812 3.6788 0.7470 H 1 noname 0.1327 37 H6 4.0007 2.3893 -1.0966 H 1 noname 0.0485 38 H7 4.1332 1.5369 0.5827 H 1 noname 0.0485 39 H8 1.9738 2.3431 -2.3540 H 1 noname 0.0634 40 H9 0.5131 -1.2217 2.2334 H 1 noname 0.0631 41 H10 -1.8704 -0.3310 -2.1763 H 1 noname 0.0644 42 H11 -1.6655 -2.3536 1.6847 H 1 noname 0.0638 43 H12 0.5002 3.2659 -3.1434 H 1 noname 0.0629 44 H13 -1.1098 -0.7153 -3.0445 H 1 noname 0.0629 45 H14 -0.7002 3.6985 -5.2700 H 1 noname 0.0622 46 H15 -2.3102 -0.2826 -5.1711 H 1 noname 0.0622 47 H16 -2.1054 1.9242 -6.2838 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 19 20 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 29 2 32 27 30 1 33 28 31 2 34 29 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 16 39 1 43 21 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 28 45 1 49 29 46 1 50 31 47 1 @SUBSTRUCTURE 1 noname 1