HMDB0248139 RDKit 3D Alisertib 57 61 0 0 0 0 0 0 0 0999 V2000 7.9574 1.6244 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7784 0.2649 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.4267 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 0.2000 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -0.4785 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 0.2222 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -0.2979 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -1.5651 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -2.0051 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -1.1313 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 0.1996 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 0.5894 0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 1.2745 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 2.2350 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 3.2366 2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 3.2169 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 4.4519 3.3746 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 2.2589 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 1.2690 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 0.3402 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 0.8641 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 2.1305 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 3.1528 -0.3085 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 2.4613 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 1.4873 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 0.1806 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -0.1443 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -1.4875 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2332 -2.5183 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.9289 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.7272 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -1.8146 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -2.4558 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -1.7643 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -2.4433 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9102 -1.8401 -1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 -3.7968 -2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 2.0647 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 1.8609 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 2.1748 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 1.2694 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 1.2563 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 -3.0569 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 2.1665 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 4.0100 3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 2.1671 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5828 3.4877 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2025 1.7607 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6228 -0.5756 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 -2.3837 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 -3.4978 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 -2.5337 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 -2.7296 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.9023 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -2.4024 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -3.5236 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -4.4468 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 20 30 2 0 30 31 1 0 5 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 34 3 1 0 12 7 1 0 19 13 1 0 27 21 1 0 31 10 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 0 6 42 1 0 9 43 1 0 14 44 1 0 15 45 1 0 18 46 1 0 24 47 1 0 25 48 1 0 26 49 1 0 29 50 1 0 29 51 1 0 29 52 1 0 31 53 1 0 31 54 1 0 32 55 1 0 33 56 1 0 37 57 1 0 M END