70629774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 13 14 14 3 5 11 12 12 7 8 9 10 12 9 15 10 16 17 18 13 19 20 14 21 22 23 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -4.8364 2.5648 -3.4424 -3.7016 1.2204 -1.5349 0.566 0.4972 -0.8114 -0.8804 3.3352 -2.9713 4.7155 5.2793 1.087 1.0018 -1.2812 -1.4254 2.8946 3.3895 5.2901 6.2888 4.7511 1.1908 -0.4722 1.1039 -1.126 -0.398 -0.2464 0.8293 -1.5495 0.9052 -1.4737 0.6815 -0.1677 0.2472 0.4756 1.7439 -2.5082 1.8798 -2.3826 1.2337 1.3409 -0.2821 0.1354 1.0003 -0.253 0.6316 -0.0487 -0.4686 0.4316 0.0215 0.5373 0.1207 0.3322 -0.0843 0.298 -0.1909 -0.0681 -1.2593 0.8048 0.0369 0.4307 -0.3254 -0.5425 1.1717 0.6875 -1.4628 -2.0477 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B98E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.2529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18333455321927091773 11401426 45 18201712964258326080 12119455 92 14490464314149614074 12251169 10 11746940901790028306 124424 183 11312056547875840171 12670543 26 18130793308957546852 13760787 19 18187641405655979123 13760787 5 17967803925501079226 14911166 2 18273495680347157360 14993402 34 18335699472625341540 15048467 5 18040152898905604869 17834072 8 18131634478212966452 18186145 218 18060133258417426880 187816 3 17775006782189819696 18785283 64 12613904776709791678 19026448 4 16271916155695263922 200 152 15482680069833061774 204376 136 16153428363518079330 20645476 183 18187086208466829318 20871999 31 18338799039017563822 21119208 17 18410577305815370220 22854114 59 13334733548917814420 23402539 116 18272645758069883308 23402655 69 18343298132939170173 23559900 14 18131349744136683032 2748010 2 17981594180682925026 293599 30 18411419484092705337 3071541 37 18336827485872819890 366044 4 18411698789952734506 449060 50 14996284721412528552 4990 188 17989490727613032542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.23 9.45 1.36 0.81 4.72 0.25 0.1 -2.83 3.1 -0.89 -0.01 0.64 -0.04 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 541.853 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 40 49 60 9 55 26 38 37 27 28 51 15 8 21 29 44 7 6 5 18 22 53 11 54 35 39 17 56 31 2 24 50 46 30 3 19 41 13 32 34 45 33 23 16 4 20 59 25 47 58 52 61 36 57 12 48 14 42 43 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.07 10 -0.15 11 0.42 12 0.63 13 -0.29 14 -0.3 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.36 21 0.15 22 0.15 23 0.15 3 -0.08 4 -0.57 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1