@MOLECULE haha-chlorambucil 86 90 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.0120 -1.0803 -0.4553 C.3 1 UNL1 -0.1214 2 C 4.6283 -1.3842 0.1163 C.3 1 UNL1 -0.1469 3 C 6.3957 0.3490 0.0132 C.3 1 UNL1 -0.1254 4 C 3.5655 -0.4168 -0.4792 C.3 1 UNL1 0.0419 5 C 7.8324 0.7441 -0.4551 C.3 1 UNL1 0.0495 6 C 2.2764 -1.0337 0.1280 C.3 1 UNL1 0.1123 7 C -5.3119 1.3529 -0.6974 C.ar 1 UNL1 -0.1026 8 C -5.6320 -0.9819 -1.1765 C.ar 1 UNL1 -0.1016 9 C -6.5694 1.4133 -0.1104 C.ar 1 UNL1 -0.2675 10 C -6.8908 -0.9389 -0.5907 C.ar 1 UNL1 -0.2687 11 C -1.0286 -0.3511 -1.3156 C.3 1 UNL1 -0.3496 12 C -2.4433 -0.2732 -0.7390 C.3 1 UNL1 -0.2442 13 C -3.4592 0.0914 -1.8319 C.3 1 UNL1 -0.2736 14 C -9.5557 -0.8105 0.4333 C.3 1 UNL1 -0.1045 15 C -9.2263 1.5760 0.9450 C.3 1 UNL1 -0.0969 16 C -9.3173 -1.8599 1.5250 C.3 1 UNL1 -0.1809 17 C -9.7431 2.2577 -0.3257 C.3 1 UNL1 -0.2265 18 C 3.4658 -0.4527 -2.0066 C.3 1 UNL1 -0.4442 19 C 7.9269 0.8484 -1.9903 C.3 1 UNL1 -0.4579 20 H 10.3539 2.7672 2.2793 H 1 UNL1 0.3141 21 C -4.8297 0.1580 -1.2327 C.ar 1 UNL1 -0.0577 22 C -7.3770 0.2617 -0.0386 C.ar 1 UNL1 0.2181 23 O 11.8039 1.0394 1.3619 O.2 1 UNL1 -0.5463 24 O -0.2766 -0.9105 0.9314 O.2 1 UNL1 -0.5072 25 C 5.3332 1.3698 -0.4452 C.3 1 UNL1 -0.2764 26 C 7.0427 -2.0952 0.0505 C.3 1 UNL1 -0.2759 27 C 3.9083 0.9943 0.0029 C.3 1 UNL1 -0.2928 28 C 4.0207 -2.7780 -0.1057 C.3 1 UNL1 -0.2753 29 C 2.5068 -2.5636 0.1231 C.3 1 UNL1 -0.3147 30 C 8.4321 -1.7214 -0.4707 C.3 1 UNL1 -0.2986 31 C 8.1910 2.1364 0.1085 C.3 1 UNL1 -0.3355 32 C 8.4295 2.1265 1.6284 C.3 1 UNL1 -0.0609 33 C -0.0514 -0.6890 -0.2293 C.2 1 UNL1 0.6084 34 O 1.2010 -0.7109 -0.7521 O.3 1 UNL1 -0.4542 35 C 10.5876 0.9618 1.3025 C.2 1 UNL1 0.6021 36 CL -10.3069 -3.2837 1.1326 Cl 1 UNL1 -0.1696 37 CL -10.3099 3.8786 0.1191 Cl 1 UNL1 -0.1487 38 C 9.9155 -0.2135 0.7230 C.2 1 UNL1 -0.3363 39 N -8.5940 0.2804 0.6721 N.pl3 1 UNL1 -0.4417 40 C 8.7971 -0.3335 -0.0039 C.2 1 UNL1 0.0872 41 N 9.8548 1.9708 1.9096 N.am 1 UNL1 -0.6009 42 H 5.9813 -1.1174 -1.5675 H 1 UNL1 0.1431 43 H 4.6754 -1.2162 1.2243 H 1 UNL1 0.1425 44 H 6.4054 0.3438 1.1319 H 1 UNL1 0.1401 45 H 5.5746 2.3724 -0.0438 H 1 UNL1 0.1356 46 H 5.3581 1.4690 -1.5463 H 1 UNL1 0.1428 47 H 2.0532 -0.6407 1.1396 H 1 UNL1 0.1424 48 H 7.0460 -2.1279 1.1566 H 1 UNL1 0.1465 49 H 6.7708 -3.1141 -0.2819 H 1 UNL1 0.1410 50 H 3.1832 1.7263 -0.3975 H 1 UNL1 0.1437 51 H 3.8274 1.0609 1.1034 H 1 UNL1 0.1405 52 H 4.2235 -3.1480 -1.1229 H 1 UNL1 0.1406 53 H 4.4372 -3.5237 0.5872 H 1 UNL1 0.1383 54 H 2.1725 -3.0121 1.0717 H 1 UNL1 0.1502 55 H 1.9107 -3.0407 -0.6716 H 1 UNL1 0.1531 56 H 9.1731 -2.4755 -0.1358 H 1 UNL1 0.1521 57 H 8.4585 -1.7687 -1.5785 H 1 UNL1 0.1555 58 H 9.0968 2.5189 -0.4070 H 1 UNL1 0.1632 59 H 7.3998 2.8644 -0.1473 H 1 UNL1 0.1493 60 H 3.1902 -1.4503 -2.3676 H 1 UNL1 0.1513 61 H 2.6917 0.2403 -2.3603 H 1 UNL1 0.1533 62 H 4.4059 -0.1722 -2.4903 H 1 UNL1 0.1421 63 H 7.3899 1.7255 -2.3670 H 1 UNL1 0.1486 64 H 8.9709 0.9370 -2.3157 H 1 UNL1 0.1557 65 H 7.5004 -0.0286 -2.4883 H 1 UNL1 0.1508 66 H 10.5165 -1.1125 0.9361 H 1 UNL1 0.1848 67 H 8.0648 3.0686 2.0914 H 1 UNL1 0.1365 68 H 7.8671 1.2958 2.1165 H 1 UNL1 0.1491 69 H -0.9692 -1.1118 -2.1230 H 1 UNL1 0.1757 70 H -0.7407 0.6082 -1.7958 H 1 UNL1 0.1758 71 H -2.7202 -1.2370 -0.2652 H 1 UNL1 0.1582 72 H -2.4840 0.4689 0.0842 H 1 UNL1 0.1576 73 H -3.1873 1.0572 -2.3025 H 1 UNL1 0.1454 74 H -3.4236 -0.6530 -2.6523 H 1 UNL1 0.1457 75 H -4.6953 2.2512 -0.7341 H 1 UNL1 0.1521 76 H -5.2678 -1.9220 -1.5914 H 1 UNL1 0.1522 77 H -6.9065 2.3593 0.3041 H 1 UNL1 0.1606 78 H -7.4809 -1.8507 -0.5587 H 1 UNL1 0.1616 79 H -9.4457 -1.2525 -0.5848 H 1 UNL1 0.1551 80 H -10.6042 -0.4375 0.4800 H 1 UNL1 0.1519 81 H -8.4891 2.2258 1.4794 H 1 UNL1 0.1690 82 H -10.0535 1.4203 1.6788 H 1 UNL1 0.1606 83 H -8.2668 -2.1928 1.5744 H 1 UNL1 0.1692 84 H -9.6245 -1.5093 2.5225 H 1 UNL1 0.1624 85 H -8.9549 2.3872 -1.0871 H 1 UNL1 0.1682 86 H -10.5943 1.7297 -0.7810 H 1 UNL1 0.1575 @BOND 1 74 13 1 2 62 18 1 3 65 19 1 4 60 18 1 5 63 19 1 6 61 18 1 7 64 19 1 8 73 13 1 9 69 11 1 10 18 4 1 11 19 5 1 12 13 21 1 13 13 12 1 14 70 11 1 15 76 8 1 16 57 30 1 17 42 1 1 18 46 25 1 19 11 12 1 20 11 33 1 21 21 8 ar 22 21 7 ar 23 8 10 ar 24 52 28 1 25 85 17 1 26 86 17 1 27 34 33 1 28 34 6 1 29 12 71 1 30 12 72 1 31 75 7 1 32 7 9 ar 33 55 29 1 34 10 78 1 35 10 22 ar 36 79 14 1 37 4 27 1 38 4 2 1 39 4 6 1 40 30 56 1 41 30 40 1 42 30 26 1 43 1 3 1 44 1 26 1 45 1 2 1 46 5 40 1 47 5 3 1 48 5 31 1 49 25 45 1 50 25 27 1 51 25 3 1 52 58 31 1 53 50 27 1 54 17 37 1 55 17 15 1 56 49 26 1 57 33 24 2 58 59 31 1 59 9 22 ar 60 9 77 1 61 28 2 1 62 28 29 1 63 28 53 1 64 22 39 1 65 40 38 2 66 27 51 1 67 3 44 1 68 26 48 1 69 31 32 1 70 2 43 1 71 29 6 1 72 29 54 1 73 6 47 1 74 14 80 1 75 14 39 1 76 14 16 1 77 39 15 1 78 38 66 1 79 38 35 1 80 15 81 1 81 15 82 1 82 36 16 1 83 35 23 2 84 35 41 am 85 16 83 1 86 16 84 1 87 32 41 1 88 32 67 1 89 32 68 1 90 41 20 1