HMDB0257293 RDKit 3D Rolapitant 61 64 0 0 0 0 0 0 0 0999 V2000 2.4997 -1.0457 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 0.0391 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -0.4558 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 0.2948 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.0260 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -1.5297 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -2.2163 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -3.6087 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -4.2952 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.5826 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -2.2289 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 0.5916 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 1.1710 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 1.3928 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.6315 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 1.4355 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 2.7530 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 3.6911 -2.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 2.7628 -0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 1.1767 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.2535 -0.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.2254 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -0.8566 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -0.7049 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -1.8826 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -2.6571 -2.2224 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -1.4892 -2.2246 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -2.5848 -0.3819 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.5464 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 1.6404 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 2.9855 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 3.2277 -2.3688 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 3.9250 -0.2450 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 3.0785 -0.9125 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.4671 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -0.9936 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -0.7443 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -2.0077 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 0.9069 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 1.3582 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 0.3426 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -1.7424 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -4.1219 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -5.3588 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -4.1841 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -1.7063 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -0.1721 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 1.3912 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 2.1706 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 0.5596 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 0.6507 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -0.4031 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3470 1.5909 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 1.0263 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 3.5748 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 0.8421 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 2.1620 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.4432 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.8488 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 0.6724 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 2.3527 0.5784 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 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 2 0 17 19 1 0 14 20 1 0 20 21 1 0 2 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 24 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 30 35 2 0 21 5 1 0 35 22 1 0 11 6 1 0 19 14 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 4 40 1 0 4 41 1 0 7 42 1 0 8 43 1 0 9 44 1 0 10 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 23 59 1 0 29 60 1 0 35 61 1 0 M END