5337887 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 48 49 50 51 8 8 8 8 8 8 7 7 6 6 6 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 18 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 28 28 28 29 29 29 13 25 16 27 19 28 17 24 27 15 17 34 10 24 36 11 12 14 11 17 30 13 31 16 18 32 19 20 18 33 21 22 35 23 37 23 38 39 26 40 41 42 43 44 45 29 46 47 48 49 50 51 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 17 11 9 30 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.9719 5.7726 -4.0472 -2.3653 -2.0784 5.9376 -2.7357 -0.0602 1.7049 -0.5133 0.281 2.1668 3.5325 2.6088 -4.1335 4.4364 -1.9696 3.9745 -4.7615 -4.8826 -6.1389 -6.2601 -6.8882 -0.8726 2.9841 -0.1183 6.4472 -3.8985 7.9054 -0.1493 1.4224 2.2643 4.6729 -2.2545 -4.4762 0.9274 -6.6351 -6.8449 -7.9606 2.2987 2.4573 3.5107 0.1332 0.7995 -0.7387 -4.8733 -3.4102 -3.2724 8.3399 8.4219 8.0291 -2.0758 -0.5117 -2.4396 2.3096 1.6738 0.9316 0.033 1.085 0.3024 0.9409 0.5916 -0.7589 -1.036 1.0865 -0.0971 -0.2519 1.1837 0.8093 -1.3316 1.0246 -1.4442 0.9119 -0.3224 1.4422 -2.8281 1.4933 0.1661 -2.7036 -0.1847 0.526 -1.3451 1.9175 1.4241 -0.8277 2.0141 0.9277 -2.4026 1.7844 -0.4101 -3.3352 -2.2139 -3.6104 0.477 2.077 1.9656 -2.9009 -1.8649 -3.5927 0.1125 0.3529 -1.2581 -0.515 0.9109 -0.0624 0.6762 -2.1782 -0.9247 0.2624 -1.1693 1.0876 0.1126 1.1517 0.3092 0.2474 1.8045 0.4506 0.9643 0.3896 1.7428 0.2846 0.8058 0.4736 0.9948 0.8285 -2.2316 -1.2166 -3.5345 -0.1171 -1.4556 -0.0918 2.1496 -0.2201 2.4153 2.3041 0.0098 0.955 -1.3487 0.3467 1.2716 0.9758 -0.5289 -1.955 -1.7732 -3.85 -3.4187 -4.3012 -1.9127 -1.9619 -1.5707 0.8658 -0.892 -0.2549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051731F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.8387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18410295813394994706 11036077 3 14261635023323335189 11045977 3 17846776343052163243 11089746 13 9223228537902961528 11524674 6 16487254383188529039 11963148 33 18342731923681591078 12128747 34 17988084379326825043 12166972 35 14129061413452379366 12516196 113 16877662374714337185 12596602 18 15697710527542270827 13583140 156 17774710987755604153 13782708 43 18188204291765341370 13911987 19 15430615977659189579 13914758 101 8142094160743775908 14341114 176 17917715682035105275 14556957 393 15864357899979009502 14617045 38 18131354107032496122 14840074 17 17967809466351847507 14955137 171 16845576443841550808 15361156 5 18337957886804791859 15849732 13 18260266348679892993 1813 80 17821729434017396045 18608769 82 18131067156410034330 19315958 150 18270971146184590963 20105231 36 17060065852257292958 21344244 181 16773812368459579710 21403212 168 14189300335159422941 23516275 137 18197801928253262098 23522609 53 18191611725144000408 23559900 14 18201996646716501569 3009799 131 14851604396991845860 4073 2 18341894146806335427 4325135 7 18335143090067260482 5385378 56 14045477626162031957 5969126 39 17095517379284945693 59755656 215 18060422399979403962 6086070 43 10735866283922590470 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.63 18.06 2.34 2.08 6.42 1.8 2.51 4.11 -5.39 -1.47 0.6 0.02 -1.1 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.465 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 31 61 32 60 48 53 62 42 66 37 33 51 30 47 27 24 58 63 55 36 10 12 20 44 16 59 38 35 56 29 54 17 52 15 67 11 14 46 7 18 23 45 25 50 43 8 49 39 28 4 13 26 41 64 19 21 34 40 65 6 2 9 5 3 57 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.36 10 0.12 11 -0.18 12 -0.15 13 0.08 14 -0.15 15 0.12 16 0.08 17 0.62 18 -0.15 19 0.08 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.28 26 0.06 27 0.66 28 0.28 29 0.06 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.55 8 -0.54 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 15 19 20 21 22 23 rings 6 9 12 13 14 16 18 rings 29 0 0 0 1 1 0 0 1 4