HMDB0259838 RDKit 3D Vismodegib 41 43 0 0 0 0 0 0 0 0999 V2000 7.7241 -0.8387 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 -1.6665 -0.7283 S 0 0 0 0 0 6 0 0 0 0 0 0 6.3194 -3.0725 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -1.7622 -2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -0.8275 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.1288 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -0.4751 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 0.4985 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 1.1949 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 2.2368 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 0.6609 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.1940 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 2.4633 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 2.8777 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 2.0581 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 2.6015 0.7943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 0.7684 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -0.0860 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -1.3629 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -2.1447 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -1.5865 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2319 -0.3073 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 0.4069 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 0.3654 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 0.7996 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 2.0363 -2.0423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 0.1485 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5473 -1.5535 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -0.2650 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 -0.1280 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -1.9070 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -0.7369 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -0.2322 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 3.1577 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 3.8898 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -1.7970 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -3.1528 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 -2.1769 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2240 0.0987 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 -0.6430 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 0.3942 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 17 24 2 0 8 25 1 0 25 26 1 0 25 27 2 0 27 5 1 0 24 12 1 0 23 18 1 0 1 28 1 0 1 29 1 0 1 30 1 0 6 31 1 0 7 32 1 0 11 33 1 0 13 34 1 0 14 35 1 0 19 36 1 0 20 37 1 0 21 38 1 0 22 39 1 0 24 40 1 0 27 41 1 0 M END