@MOLECULE ketoconazole 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 CL 0.5835 0.4929 0.0403 Cl 1 UNL11111111 -0.0020 2 CL 1.1926 5.8339 -0.5225 Cl 1 UNL11111111 0.0895 3 O -2.2313 -0.1365 -0.3424 O.3 1 UNL11111111 -0.3898 4 O -3.8917 1.2115 0.4920 O.3 1 UNL11111111 -0.4274 5 O -2.6233 -2.1758 -2.4826 O.3 1 UNL11111111 -0.3585 6 O 6.0883 -0.5236 2.4153 O.2 1 UNL11111111 -0.4998 7 N 2.6777 -2.1104 -0.7659 N.pl3 1 UNL11111111 -0.4279 8 N 5.0083 -0.7591 0.4104 N.am 1 UNL11111111 -0.3911 9 N -2.9182 -1.0317 2.1639 N.ar 1 UNL11111111 -0.2568 10 N -4.4776 -2.6442 2.0243 N.ar 1 UNL11111111 -0.4189 11 C -2.5282 0.8480 0.6161 C.3 1 UNL11111111 0.4089 12 C -3.2736 -0.1679 -1.3234 C.3 1 UNL11111111 0.0341 13 C -4.4250 0.6319 -0.6995 C.3 1 UNL11111111 -0.0717 14 C -2.3191 0.2760 2.0457 C.3 1 UNL11111111 -0.1330 15 C -1.6514 2.0381 0.3742 C.ar 1 UNL11111111 -0.0488 16 C -3.5710 -1.6484 -1.5617 C.3 1 UNL11111111 -0.0720 17 C 3.6236 -1.3027 -1.5608 C.3 1 UNL11111111 -0.1041 18 C 2.8455 -1.9147 0.6944 C.3 1 UNL11111111 -0.1156 19 C 5.0287 -1.3806 -0.9237 C.3 1 UNL11111111 -0.1180 20 C 3.6929 -0.6756 1.0508 C.3 1 UNL11111111 -0.1210 21 C 1.3231 -2.0787 -1.2145 C.ar 1 UNL11111111 0.1597 22 C -0.2581 1.9394 0.1126 C.ar 1 UNL11111111 -0.0237 23 C -2.1116 3.3785 0.3723 C.ar 1 UNL11111111 -0.1329 24 C -1.3280 -2.1483 -2.0133 C.ar 1 UNL11111111 0.1810 25 C 6.1376 -0.7684 1.1933 C.2 1 UNL11111111 0.1563 26 C 0.9145 -1.3604 -2.3475 C.ar 1 UNL11111111 -0.2229 27 C 0.3958 -2.8816 -0.5211 C.ar 1 UNL11111111 -0.1906 28 C -2.2257 -2.2594 2.0184 C.ar 1 UNL11111111 -0.2109 29 C -4.2860 -1.3015 2.1407 C.ar 1 UNL11111111 0.0569 30 C -0.4182 -1.3912 -2.7477 C.ar 1 UNL11111111 -0.1599 31 C -0.9335 -2.9115 -0.9140 C.ar 1 UNL11111111 -0.1565 32 C 0.2521 3.1903 -0.0851 C.ar 1 UNL11111111 -0.1435 33 C -1.0384 4.1858 0.0980 C.ar 1 UNL11111111 -0.0901 34 C 0.2376 4.5462 -0.1982 C.ar 1 UNL11111111 0.0650 35 C -3.2482 -3.1766 1.9399 C.ar 1 UNL11111111 0.0229 36 C 7.4718 -0.9407 0.7113 C.3 1 UNL11111111 0.4879 37 H -2.8510 0.3117 -2.2333 H 1 UNL11111111 0.1544 38 H -4.7700 1.4759 -1.3185 H 1 UNL11111111 0.1450 39 H -5.2818 0.0115 -0.3829 H 1 UNL11111111 0.1542 40 H -2.7776 0.9792 2.7832 H 1 UNL11111111 0.1721 41 H -1.2292 0.2154 2.2775 H 1 UNL11111111 0.1766 42 H -4.5272 -1.8181 -2.0881 H 1 UNL11111111 0.1539 43 H -3.5579 -2.2261 -0.6138 H 1 UNL11111111 0.1733 44 H 3.6633 -1.7405 -2.5861 H 1 UNL11111111 0.1591 45 H 3.3109 -0.2376 -1.6607 H 1 UNL11111111 0.1473 46 H 1.8652 -1.8456 1.2201 H 1 UNL11111111 0.1703 47 H 3.3435 -2.8372 1.0762 H 1 UNL11111111 0.1515 48 H 5.3387 -2.4503 -0.8561 H 1 UNL11111111 0.1545 49 H 5.7622 -0.8472 -1.5673 H 1 UNL11111111 0.1402 50 H 3.8026 -0.5840 2.1593 H 1 UNL11111111 0.1839 51 H 3.1994 0.2655 0.7097 H 1 UNL11111111 0.1716 52 H -3.1310 3.6812 0.5480 H 1 UNL11111111 0.1973 53 H 1.6101 -0.7518 -2.9156 H 1 UNL11111111 0.1497 54 H 0.7214 -3.4942 0.3184 H 1 UNL11111111 0.1655 55 H -1.1694 -2.3332 1.9700 H 1 UNL11111111 0.1750 56 H -5.0487 -0.5533 2.2212 H 1 UNL11111111 0.1841 57 H -0.7535 -0.8260 -3.6136 H 1 UNL11111111 0.1615 58 H -1.6636 -3.5139 -0.3687 H 1 UNL11111111 0.1845 @BOND 1 39 13 1 2 38 13 1 3 42 16 1 4 13 4 1 5 13 12 1 6 56 29 1 7 4 11 1 8 10 29 ar 9 10 35 ar 10 29 9 ar 11 16 12 1 12 16 43 1 13 16 5 1 14 12 37 1 15 12 3 1 16 52 23 1 17 5 24 1 18 35 28 ar 19 11 3 1 20 11 14 1 21 11 15 1 22 9 14 1 23 9 28 ar 24 23 15 ar 25 23 33 ar 26 40 14 1 27 14 41 1 28 15 22 ar 29 33 34 ar 30 28 55 1 31 24 31 ar 32 24 30 ar 33 58 31 1 34 57 30 1 35 31 27 ar 36 30 26 ar 37 22 32 ar 38 22 1 1 39 34 32 ar 40 34 2 1 41 27 54 1 42 27 21 ar 43 26 53 1 44 26 21 ar 45 21 7 1 46 46 18 1 47 7 18 1 48 7 17 1 49 45 17 1 50 18 47 1 51 18 20 1 52 51 20 1 53 44 17 1 54 17 19 1 55 20 50 1 56 20 8 1 57 19 8 1 58 19 48 1 59 19 49 1 60 8 25 am 61 25 6 2 62 25 36 1