@MOLECULE prednimustine 89 93 0 0 0 SMALL GASTEIGER @ATOM 1 CL -4.6995 -1.7296 3.3141 Cl 1 UNL1111 -0.1623 2 CL -3.3548 -5.1268 -0.9021 Cl 1 UNL1111 -0.1581 3 O 2.2375 3.9397 -0.4167 O.3 1 UNL1111 -0.5812 4 O 1.6395 -1.1468 0.1038 O.3 1 UNL1111 -0.5770 5 O -0.2455 3.8274 1.9522 O.2 1 UNL1111 -0.4004 6 O -1.7266 3.7629 -0.2693 O.3 1 UNL1111 -0.4064 7 O 7.6220 -3.0559 -2.5351 O.2 1 UNL1111 -0.4552 8 O -2.0940 4.4577 -2.3752 O.2 1 UNL1111 -0.5099 9 N -4.3285 -2.5929 0.3827 N.pl3 1 UNL1111 -0.4473 10 C 2.0438 1.8399 0.7584 C.3 1 UNL1111 0.0598 11 C 3.5652 1.8043 1.0655 C.3 1 UNL1111 -0.1475 12 C 4.0702 0.3659 1.1993 C.3 1 UNL1111 -0.1169 13 C 3.8690 -0.3177 -0.1781 C.3 1 UNL1111 -0.1619 14 C 1.8018 3.3862 0.8079 C.3 1 UNL1111 0.1670 15 C 1.8114 1.1905 -0.6012 C.3 1 UNL1111 -0.3613 16 C 3.7057 2.7595 2.2633 C.3 1 UNL1111 -0.2738 17 C 2.4015 -0.2320 -0.6615 C.3 1 UNL1111 0.1600 18 C 4.4343 -1.7709 -0.1810 C.3 1 UNL1111 0.0274 19 C 2.6568 3.8692 1.9980 C.3 1 UNL1111 -0.3238 20 C 5.5571 0.3694 1.5850 C.3 1 UNL1111 -0.2774 21 C 1.1814 1.1829 1.8404 C.3 1 UNL1111 -0.4785 22 C 6.1245 -1.0553 1.5855 C.3 1 UNL1111 -0.2982 23 C 5.8844 -1.6784 0.2471 C.2 1 UNL1111 0.0965 24 C 0.3168 3.7562 0.8940 C.2 1 UNL1111 0.4094 25 C 3.7124 -2.7309 0.7810 C.3 1 UNL1111 -0.4354 26 C 4.2811 -2.3477 -1.5661 C.2 1 UNL1111 -0.0900 27 C 6.9022 -2.1017 -0.5136 C.2 1 UNL1111 -0.3582 28 C -0.3388 4.0292 -0.4424 C.3 1 UNL1111 -0.1146 29 C 5.2998 -2.7581 -2.3257 C.2 1 UNL1111 -0.2981 30 C 6.6963 -2.6748 -1.8547 C.2 1 UNL1111 0.4797 31 C -2.5295 4.0244 -1.3417 C.2 1 UNL1111 0.6096 32 C -3.9405 3.6854 -0.9733 C.3 1 UNL1111 -0.3474 33 C -4.7539 3.2983 -2.2130 C.3 1 UNL1111 -0.2398 34 C -4.1853 2.0476 -2.9010 C.3 1 UNL1111 -0.2804 35 C -4.2147 0.8750 -1.9747 C.ar 1 UNL1111 -0.0624 36 C -5.3952 0.1407 -1.8365 C.ar 1 UNL1111 -0.1007 37 C -3.0942 0.5185 -1.2263 C.ar 1 UNL1111 -0.1015 38 C -5.4522 -0.9606 -0.9966 C.ar 1 UNL1111 -0.2698 39 C -3.1346 -0.5838 -0.3778 C.ar 1 UNL1111 -0.2830 40 C -4.3022 -1.3632 -0.2871 C.ar 1 UNL1111 0.2397 41 C -5.5476 -2.9852 1.0927 C.3 1 UNL1111 -0.0802 42 C -3.0755 -3.1520 0.9040 C.3 1 UNL1111 -0.0857 43 C -6.0002 -1.9507 2.1229 C.3 1 UNL1111 -0.2215 44 C -2.3349 -3.8154 -0.2610 C.3 1 UNL1111 -0.1942 45 H 4.1062 2.2696 0.1992 H 1 UNL1111 0.1478 46 H 3.4881 -0.1830 1.9747 H 1 UNL1111 0.1536 47 H 4.4763 0.2551 -0.9294 H 1 UNL1111 0.1505 48 H 0.7314 1.1559 -0.8411 H 1 UNL1111 0.1549 49 H 2.2695 1.8138 -1.3992 H 1 UNL1111 0.1762 50 H 4.7223 3.1691 2.3451 H 1 UNL1111 0.1377 51 H 3.5013 2.2394 3.2133 H 1 UNL1111 0.1465 52 H 2.3263 -0.6115 -1.7114 H 1 UNL1111 0.1232 53 H 2.0252 4.0364 2.8907 H 1 UNL1111 0.1733 54 H 3.1346 4.8391 1.7905 H 1 UNL1111 0.1447 55 H 6.1334 1.0008 0.8812 H 1 UNL1111 0.1462 56 H 5.6884 0.8273 2.5841 H 1 UNL1111 0.1416 57 H 1.5380 0.1751 2.0871 H 1 UNL1111 0.1652 58 H 0.1305 1.1088 1.5363 H 1 UNL1111 0.1565 59 H 1.1904 1.7564 2.7767 H 1 UNL1111 0.1635 60 H 7.2040 -1.0339 1.8417 H 1 UNL1111 0.1546 61 H 5.6468 -1.6622 2.3824 H 1 UNL1111 0.1592 62 H 4.3031 -3.6389 0.9494 H 1 UNL1111 0.1478 63 H 2.7340 -3.0381 0.3835 H 1 UNL1111 0.1725 64 H 3.5121 -2.2625 1.7502 H 1 UNL1111 0.1529 65 H 3.2451 -2.4346 -1.9055 H 1 UNL1111 0.1577 66 H 2.9837 4.5586 -0.3003 H 1 UNL1111 0.3352 67 H 0.7578 -0.7862 0.3167 H 1 UNL1111 0.3217 68 H 7.9419 -2.0436 -0.1954 H 1 UNL1111 0.1786 69 H -0.1830 5.0844 -0.7465 H 1 UNL1111 0.1706 70 H 0.0506 3.3803 -1.2525 H 1 UNL1111 0.1692 71 H 5.1678 -3.1853 -3.3185 H 1 UNL1111 0.1772 72 H -3.9637 2.8590 -0.2250 H 1 UNL1111 0.1939 73 H -4.4007 4.5558 -0.4600 H 1 UNL1111 0.1751 74 H -4.7649 4.1365 -2.9392 H 1 UNL1111 0.1513 75 H -5.8096 3.1244 -1.9230 H 1 UNL1111 0.1449 76 H -4.7636 1.8323 -3.8238 H 1 UNL1111 0.1490 77 H -3.1550 2.2541 -3.2594 H 1 UNL1111 0.1593 78 H -6.2831 0.4322 -2.3997 H 1 UNL1111 0.1502 79 H -2.1807 1.1088 -1.2974 H 1 UNL1111 0.1524 80 H -6.3707 -1.5354 -0.9279 H 1 UNL1111 0.1571 81 H -2.2595 -0.8218 0.2152 H 1 UNL1111 0.1541 82 H -5.3945 -3.9836 1.5669 H 1 UNL1111 0.1630 83 H -6.3604 -3.1473 0.3396 H 1 UNL1111 0.1611 84 H -3.2838 -3.8974 1.7071 H 1 UNL1111 0.1591 85 H -2.4305 -2.3783 1.3837 H 1 UNL1111 0.1492 86 H -6.8953 -2.2694 2.6776 H 1 UNL1111 0.1599 87 H -6.1825 -0.9589 1.6731 H 1 UNL1111 0.1691 88 H -1.3855 -4.2752 0.0489 H 1 UNL1111 0.1560 89 H -2.1618 -3.1178 -1.0994 H 1 UNL1111 0.1680 @BOND 1 1 43 1 2 2 44 1 3 3 14 1 4 3 66 1 5 4 17 1 6 4 67 1 7 5 24 2 8 6 28 1 9 6 31 1 10 7 30 2 11 8 31 2 12 9 40 1 13 9 41 1 14 9 42 1 15 10 11 1 16 10 14 1 17 10 15 1 18 10 21 1 19 11 12 1 20 11 16 1 21 11 45 1 22 12 13 1 23 12 20 1 24 12 46 1 25 13 17 1 26 13 18 1 27 13 47 1 28 14 19 1 29 14 24 1 30 15 17 1 31 15 48 1 32 15 49 1 33 16 19 1 34 16 50 1 35 16 51 1 36 17 52 1 37 18 23 1 38 18 25 1 39 18 26 1 40 19 53 1 41 19 54 1 42 20 22 1 43 20 55 1 44 20 56 1 45 21 57 1 46 21 58 1 47 21 59 1 48 22 23 1 49 22 60 1 50 22 61 1 51 23 27 2 52 24 28 1 53 25 62 1 54 25 63 1 55 25 64 1 56 26 29 2 57 26 65 1 58 27 30 1 59 27 68 1 60 28 69 1 61 28 70 1 62 29 30 1 63 29 71 1 64 31 32 1 65 32 33 1 66 32 72 1 67 32 73 1 68 33 34 1 69 33 74 1 70 33 75 1 71 34 35 1 72 34 76 1 73 34 77 1 74 35 36 ar 75 35 37 ar 76 36 38 ar 77 36 78 1 78 37 39 ar 79 37 79 1 80 38 40 ar 81 38 80 1 82 39 40 ar 83 39 81 1 84 41 43 1 85 41 82 1 86 41 83 1 87 42 44 1 88 42 84 1 89 42 85 1 90 43 86 1 91 43 87 1 92 44 88 1 93 44 89 1