68748340 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 16 9 8 8 8 7 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 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 3 4 6 13 17 12 8 11 12 16 33 9 12 26 10 27 28 11 31 32 29 30 14 15 17 34 18 35 20 21 19 19 36 22 23 37 24 38 39 40 41 25 42 25 43 44 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 8 6 9 12 26 3 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 1.2892 3.5108 1.824 0.4836 -2.1331 0.4611 -2.4225 -0.274 0.0257 0.4155 1.1941 -1.7123 2.6505 2.5461 3.8294 -3.8013 3.6204 4.9037 4.7994 -4.3565 -4.6051 5.9502 -5.7155 -5.9641 -6.5193 0.0378 -0.8147 0.8794 1.195 2.2179 -0.4814 1.0067 -1.9137 1.6425 3.9362 5.8155 -3.7414 -4.2472 5.7092 6.1865 6.8541 -6.1479 -6.5912 -7.5774 -1.1492 3.173 -2.3493 -0.2221 -1.8359 -1.5637 0.4834 -0.4869 -0.6988 -2.1646 -2.3833 -0.7101 -0.2437 1.1343 -0.9071 0.6708 1.849 -0.1925 1.1857 1.9484 -0.4218 1.9465 2.1336 -0.2366 1.0411 0.5131 -0.4557 -0.0768 -3.4374 -2.0514 -2.7951 -2.3905 1.333 1.6756 -1.9788 -0.7232 2.8084 -1.4391 2.298 2.8093 1.3314 3.1284 -1.0864 1.1853 1.4503 -0.1179 2.0661 2.2231 -0.122 0.0239 -0.3932 -0.6957 -2.1755 -2.2659 -0.9796 -0.3674 0.7788 0.5896 0.4381 -0.1363 0.0598 -0.0921 -0.281 -0.2076 0.1895 -0.8478 0.0467 0.4439 0.3722 -0.388 -2.833 -2.4718 -0.6892 -1.1404 -2.2816 -3.1579 -0.6281 0.8537 0.5807 -0.3531 -0.4601 0.2647 -1.8561 -0.2161 -0.9107 -0.0088 0.6978 0.5701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419043400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 8214141845922776744 11796584 16 8646773304891255441 12516196 113 11963387461840394037 12596602 18 17894912906645709385 12633257 1 17968640653876249458 12788726 201 17703517614263086192 12895836 83 17987795345065527580 12895837 130 17981323710204490380 13544653 18 9079124387961621556 13782708 43 16154538771573169042 14251751 18 8790879679736385277 14341114 176 18260270724523775361 14341114 328 18114176441155831881 1454969 45 18272083959764010991 14863182 85 15792021012813337059 15142526 21 18114741662973035656 15183329 4 13110970795014155273 15238133 3 18200297853969965706 15849732 13 18130217161150295738 15961568 22 18409169887935431693 1601671 61 17989483000708449713 17857418 61 8502651511255801477 20465049 17 18340775866735438710 20567600 247 9007049159062776413 20626108 58 10375875164761230286 21069387 34 11095891522441402854 21641784 216 17131563734299209601 21756936 100 18266170811398007818 22079108 93 17821727273179464690 22224240 67 16660644089306374792 22393880 68 15266761262183929365 23559900 14 18198064664666792255 2637199 183 18342736347190794456 2838139 119 18341044198490134036 3060560 45 15051439492768089639 3411729 13 18408606933258956358 347723 3 16200434663069746698 427121 178 16950564368007448314 4325135 7 18202841063942662183 56616090 163 18131636690100096543 57527585 21 17255681323201744020 633830 44 18334569187810396206 6442390 28 17531247288001193714 7288768 16 17534897786891056264 7808743 9 18340764927205906603 9999458 23 18187364311899298998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.49 13.97 2.69 1.58 13.08 0.47 -0.02 10.73 -0.32 -1.6 0.54 -0.9 -1.06 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 76 88 80 71 90 15 89 125 127 98 82 105 106 61 40 113 34 128 5 38 37 94 124 110 66 121 116 109 72 120 117 36 68 95 123 63 42 86 104 84 33 87 44 78 62 35 96 118 7 102 6 43 39 91 111 17 4 97 52 122 41 112 18 67 103 51 8 73 79 77 2 100 107 133 101 3 108 132 21 59 54 24 53 50 19 23 131 49 92 126 22 60 115 93 27 74 20 75 83 99 114 14 85 13 48 119 130 81 47 129 46 28 45 10 12 26 55 58 25 9 11 56 57 69 31 29 64 70 32 30 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 11 0.36 12 0.57 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 0.19 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 3 -0.65 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.85 7 -0.55 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 23 24 25 rings 25 1 0 1 0 0 0 0 1 3