HMDB0012242 RDKit 3D Ketoconazole 64 68 0 0 0 0 0 0 0 0999 V2000 7.9451 2.7620 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 1.3650 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 1.0678 3.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.4035 1.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 0.8338 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -0.3552 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -0.9420 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -0.9335 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.0885 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -0.0968 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -0.9480 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -0.9017 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -1.7168 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -1.4647 -0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9003 -1.5145 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -0.8728 -2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 -0.0501 -1.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6332 1.2982 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 2.4152 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.3057 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 4.2698 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 3.9575 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 2.8377 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 -0.6086 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -1.5674 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 -2.0104 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7649 -1.5355 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2042 -2.1037 1.7362 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -0.6092 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 -0.1652 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 0.9112 1.8815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -0.1329 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -1.7888 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -1.8020 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 -1.5677 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 -0.9267 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 2.8504 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 3.4182 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 3.0292 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4182 1.2365 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 1.6112 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -1.0808 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 -0.0132 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 0.6073 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 0.5769 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.6195 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -2.7693 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -2.1898 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.8583 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -2.5389 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 1.1376 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 1.5721 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 3.2559 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 5.1385 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0816 2.3367 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 -1.9297 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9982 -2.7460 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2198 -0.2107 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -2.4565 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -2.4655 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -1.5090 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -2.6379 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -1.5610 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 -0.9091 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 17 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 17 32 1 0 11 33 1 0 33 34 2 0 7 35 1 0 35 36 1 0 36 4 1 0 34 8 1 0 32 14 1 0 23 19 1 0 30 24 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 9 44 1 0 10 45 1 0 13 46 1 0 13 47 1 0 14 48 1 1 15 49 1 0 15 50 1 0 18 51 1 0 18 52 1 0 20 53 1 0 21 54 1 0 23 55 1 0 25 56 1 0 26 57 1 0 29 58 1 0 33 59 1 0 34 60 1 0 35 61 1 0 35 62 1 0 36 63 1 0 36 64 1 0 M END