60424426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 21 22 22 22 10 18 21 20 22 8 9 10 6 7 8 23 7 24 25 26 27 28 29 11 30 31 12 13 32 33 14 34 35 36 37 15 38 16 17 18 39 19 40 20 20 41 42 43 44 45 46 47 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 12 10 34 14 38 15 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -2.4136 4.7449 5.5653 -3.2411 -4.9894 -6.1738 -4.7854 -4.6225 -3.0377 -2.2241 -3.0748 -0.834 -2.8421 0.1898 1.5984 2.5202 2.0104 3.854 3.344 4.2658 4.2426 5.9031 -4.8305 -6.7208 -6.7865 -4.4638 -4.4155 -5.2846 -4.7498 -3.8141 -2.088 -2.3232 -4.0463 -0.6916 -2.8843 -1.8599 -3.6053 0.0028 2.1467 1.3336 3.5933 5.0859 3.8689 3.4997 6.9735 5.3792 5.7511 -1.2615 -1.8902 0.7529 0.4397 -0.9797 -1.8773 -2.445 -0.0006 1.6004 -0.2676 2.9136 0.228 4.1262 -0.638 -0.2766 -1.2613 1.0495 -0.9197 1.391 0.4065 -3.2203 2.1301 -0.6038 -1.8099 -2.1113 -3.0575 -2.7744 0.8717 -0.4414 1.6013 1.5019 2.9086 3.0213 1.2821 5.0456 4.0746 4.1889 -1.6949 -2.2762 1.8457 2.4392 -3.8596 -3.5942 -3.3052 2.2249 2.7589 2.4692 -1.5091 0.5476 0.2859 -0.1588 0.759 0.5518 0.5078 -0.3039 0.7062 -0.8064 -0.0661 -0.5827 0.8238 -0.6161 -0.3795 -0.0236 -0.511 0.2008 -0.2863 0.0694 0.6606 0.1306 1.7624 -0.3806 1.4138 1.3414 -0.4548 -0.2595 -1.3003 1.4811 1.2418 -0.8637 -0.5636 -0.3914 0.2317 1.3041 1.6059 -0.7924 0.0668 -0.8066 -0.411 0.9425 -0.2987 1.4611 0.3413 0.8585 -0.8998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A00EA00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2964 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18409168813892251328 11405975 8 18266458694223285640 12107183 9 17834393423956597448 12596602 18 18113329825729192536 12892183 10 18411134723502793860 12916748 109 18343026613992076948 13073987 5 18410291389668304800 13167823 11 18410007698214597938 13533116 47 18408886247719885339 14251732 16 18336547226128799642 14341114 176 18408889537759532583 14420673 8 17907299853825330966 14790565 3 18264774427980285436 15196674 1 18339359665330471772 17492 89 18339362959422811610 17844677 252 18410862018817691782 18222031 100 16153428341969779534 19377110 9 18340476859454507282 20645477 56 17417811763947230365 21065198 48 18410293575490303132 21065199 12 18411698755624371790 21267235 1 18411422800451029758 23559900 14 18261667169190372345 3117164 225 17978228257910487234 312423 11 18261119542862501644 4015057 19 14346083091657308621 4073 2 18040721389155783115 4214541 1 18336827485672048029 5104073 3 18340483361945108632 542803 24 15554452915548944454 90127 26 18340781342575991744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.16 14.95 3.66 0.92 2.2 2.08 -0.09 -3.85 3.42 -1.63 1.26 -0.48 -0.09 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 37 47 28 24 9 52 38 34 39 33 35 8 27 50 21 14 7 51 32 41 22 15 16 1 25 17 6 40 29 11 30 26 42 46 12 23 18 48 36 49 20 4 43 45 10 2 19 44 13 5 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.62 12 -0.14 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.36 34 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.19 6 -0.2 7 -0.2 8 0.4 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 6 15 16 17 18 19 20 rings 22 0 0 0 1 1 0 0 1 1