HMDB0060848 RDKit 3D N-Oxide abiraterone sulfate 62 66 0 0 0 0 0 0 0 0999 V2000 2.3245 -0.9585 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.2225 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 1.1325 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 1.0616 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 0.0715 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.7445 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 0.6727 1.3526 S 0 0 0 0 0 6 0 0 0 0 0 0 7.7283 0.8818 2.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 1.7479 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 -0.8009 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -1.0638 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -0.9602 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -1.5287 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.5079 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -1.2271 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -0.0183 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 0.3163 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 0.7968 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -0.2546 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -1.4371 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -0.0192 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 0.9617 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 0.8962 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.8056 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7526 2.8066 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 2.8840 -1.2361 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.4187 3.8804 -2.1594 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5966 1.9861 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -0.9769 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -1.8614 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.7703 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -1.7163 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -1.4380 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.1681 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 1.7041 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 1.6612 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 0.8804 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 2.0886 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -0.3394 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 -1.5181 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -1.2832 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -2.0295 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -2.0429 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -0.6829 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -2.4336 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -2.1333 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 0.8085 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 1.1046 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -0.5832 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 1.7882 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 0.8253 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -1.0015 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -1.8815 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -2.1436 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.1344 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 1.7537 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5255 3.5442 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 2.1366 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -1.1602 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -2.2449 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -2.6213 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.0472 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 5 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 21 29 2 0 29 30 1 0 30 31 1 0 12 2 1 0 31 15 1 0 16 2 1 0 31 19 1 0 28 22 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 16 47 1 0 17 48 1 0 17 49 1 0 18 50 1 0 18 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 23 55 1 0 24 56 1 0 25 57 1 0 28 58 1 0 29 59 1 0 30 60 1 0 30 61 1 0 31 62 1 0 M CHG 2 26 1 27 -1 M END