HMDB0000015 RDKit 3D Cortexolone 55 58 0 0 0 0 0 0 0 0999 V2000 -2.0371 0.0070 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.1190 0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9552 -1.3413 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -1.2159 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.0291 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4016 1.0718 0.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1942 2.3579 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 2.2293 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 0.9223 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 0.9086 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -0.3310 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 -0.6103 1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -1.2796 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.0848 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -0.3258 0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2884 -1.2350 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 1.0761 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8600 2.1863 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 1.5954 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.0824 -0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7816 -0.1814 -2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 -0.5779 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -0.4368 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -1.4366 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -1.9607 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.0084 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.1490 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 0.8259 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -2.0211 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -1.9245 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3420 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.1305 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.4502 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 0.8744 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 3.1787 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 2.4976 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 2.3319 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 3.0507 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 1.8254 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -1.1785 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -2.3114 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -0.5705 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -2.0900 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -0.9949 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -1.1283 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -2.2956 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 0.9229 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 2.5439 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 3.0456 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 2.0329 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 1.8503 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -1.1342 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 -2.2082 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -0.7576 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 -2.7554 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 6 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 17 2 1 0 20 2 1 0 15 5 1 0 15 9 1 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 6 6 34 1 1 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 10 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 16 44 1 0 16 45 1 0 16 46 1 0 17 47 1 6 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 21 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 M END