@MOLECULE cj-033,466 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL 6.0992 1.5841 0.8318 Cl 1 UNL1 -0.0336 2 O 1.1645 2.7683 -0.3564 O.2 1 UNL1 -0.5529 3 N -4.7528 -0.0045 0.2554 N.3 1 UNL1 -0.4335 4 N 0.1622 0.9645 -1.2954 N.am 1 UNL1 -0.5684 5 N 3.5899 -1.3544 0.0697 N.ar 1 UNL1 -0.2716 6 N 1.4503 -1.5620 -0.6269 N.ar 1 UNL1 -0.4807 7 N 5.8470 -1.4262 0.7871 N.pl3 1 UNL1 -0.6066 8 C -2.1358 1.1281 -0.3740 C.3 1 UNL1 -0.1236 9 C -2.4673 -0.3539 -0.6010 C.3 1 UNL1 -0.2866 10 C -3.4301 1.9487 -0.4604 C.3 1 UNL1 -0.2910 11 C -3.5265 -0.8265 0.4114 C.3 1 UNL1 -0.1088 12 C -4.4596 1.4189 0.5551 C.3 1 UNL1 -0.1088 13 C -1.1288 1.6419 -1.4309 C.3 1 UNL1 -0.0800 14 C -5.8492 -0.5204 1.1117 C.3 1 UNL1 -0.1377 15 C -7.2157 -0.0866 0.5224 C.3 1 UNL1 -0.0626 16 C -7.4564 -0.7685 -0.8271 C.3 1 UNL1 -0.4485 17 C -8.3275 -0.4488 1.5139 C.3 1 UNL1 -0.4611 18 C 1.1979 1.5814 -0.6355 C.2 1 UNL1 0.6147 19 C 2.4015 0.7642 -0.3150 C.ar 1 UNL1 -0.2684 20 C 2.3986 -0.6562 -0.3205 C.ar 1 UNL1 0.3207 21 C 3.5518 1.4251 0.0508 C.ar 1 UNL1 0.0406 22 C 4.7495 -0.6860 0.4323 C.ar 1 UNL1 0.4213 23 C 4.7060 0.7096 0.4080 C.ar 1 UNL1 -0.2665 24 C 3.3103 -2.7315 -0.0053 C.ar 1 UNL1 -0.2483 25 C 1.9876 -2.8299 -0.4340 C.ar 1 UNL1 0.2100 26 C 1.1845 -4.0388 -0.6839 C.3 1 UNL1 -0.4335 27 H -1.6840 1.2544 0.6388 H 1 UNL1 0.1476 28 H -1.5618 -0.9811 -0.5020 H 1 UNL1 0.1456 29 H -2.8488 -0.5056 -1.6286 H 1 UNL1 0.1495 30 H -3.8574 1.8818 -1.4796 H 1 UNL1 0.1508 31 H -3.2317 3.0173 -0.2674 H 1 UNL1 0.1370 32 H -3.7897 -1.8851 0.1990 H 1 UNL1 0.1299 33 H -3.1132 -0.7902 1.4415 H 1 UNL1 0.1132 34 H -4.0883 1.5709 1.5910 H 1 UNL1 0.1128 35 H -5.4044 1.9966 0.4600 H 1 UNL1 0.1334 36 H -0.9896 2.7441 -1.3218 H 1 UNL1 0.1675 37 H -1.5126 1.4623 -2.4593 H 1 UNL1 0.1387 38 H -5.7643 -0.1809 2.1649 H 1 UNL1 0.1135 39 H -5.8065 -1.6302 1.1324 H 1 UNL1 0.1356 40 H -7.2108 1.0187 0.3677 H 1 UNL1 0.1325 41 H 0.1595 -0.0440 -1.4171 H 1 UNL1 0.3370 42 H -7.5430 -1.8539 -0.7246 H 1 UNL1 0.1385 43 H -8.3670 -0.3992 -1.3065 H 1 UNL1 0.1364 44 H -6.6131 -0.5719 -1.5059 H 1 UNL1 0.1648 45 H -8.3476 -1.5240 1.7204 H 1 UNL1 0.1437 46 H -9.3107 -0.1757 1.1148 H 1 UNL1 0.1461 47 H -8.2029 0.0732 2.4678 H 1 UNL1 0.1401 48 H 3.5625 2.5283 0.0693 H 1 UNL1 0.2080 49 H 4.0124 -3.4935 0.2335 H 1 UNL1 0.1751 50 H 0.1700 -3.9414 -0.2569 H 1 UNL1 0.1818 51 H 1.0494 -4.2076 -1.7667 H 1 UNL1 0.1757 52 H 1.6412 -4.9426 -0.2590 H 1 UNL1 0.1574 53 H 5.8297 -2.4234 0.7860 H 1 UNL1 0.3181 54 H 6.7007 -0.9779 1.0610 H 1 UNL1 0.3351 @BOND 1 37 13 1 2 51 26 1 3 29 9 1 4 44 16 1 5 30 10 1 6 13 36 1 7 13 4 1 8 13 8 1 9 41 4 1 10 43 16 1 11 4 18 am 12 16 42 1 13 16 15 1 14 26 25 1 15 26 52 1 16 26 50 1 17 18 2 2 18 18 19 1 19 6 25 ar 20 6 20 ar 21 9 28 1 22 9 8 1 23 9 11 1 24 10 8 1 25 10 31 1 26 10 12 1 27 25 24 ar 28 8 27 1 29 20 19 ar 30 20 5 ar 31 19 21 ar 32 24 5 ar 33 24 49 1 34 21 48 1 35 21 23 ar 36 5 22 ar 37 32 11 1 38 3 11 1 39 3 12 1 40 3 14 1 41 40 15 1 42 23 22 ar 43 23 1 1 44 11 33 1 45 22 7 1 46 35 12 1 47 15 14 1 48 15 17 1 49 12 34 1 50 53 7 1 51 7 54 1 52 14 39 1 53 14 38 1 54 46 17 1 55 17 45 1 56 17 47 1