69230799 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 8 8 8 7 7 7 7 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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 22 23 23 25 26 26 26 27 27 27 8 12 22 26 24 27 9 11 35 15 18 40 18 25 20 25 9 10 28 29 30 13 14 12 31 32 33 34 16 36 17 37 16 17 38 39 19 20 21 23 22 41 24 24 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 8 1 9 10 28 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 45 46 47 48 49 -5.8288 4.6904 6.5766 -7.4785 0.2905 0.9065 3.1969 -5.2949 -6.0382 -3.8139 -7.989 -7.2244 -3.3191 -2.9433 -1.0834 -1.9539 -1.5781 1.2975 2.6107 3.5533 2.9949 4.3255 4.8782 5.2681 1.8931 4.6469 7.4161 -5.4265 -5.8805 -5.66 -9.0549 -7.8934 -7.3743 -7.5728 -7.6307 -3.978 -3.3169 -1.5821 -0.919 0.5744 2.2765 5.63 1.6124 4.9712 5.3236 3.6261 8.4241 7.0567 7.4589 -1.4631 -2.5325 -0.5739 0.8684 -0.041 2.1961 2.7765 -0.2236 0.9559 -0.1755 -0.4226 -1.5723 -0.7895 0.4834 -0.0863 -0.745 0.528 0.9111 0.4841 1.4839 -0.8643 -1.2247 1.095 -0.2438 3.0624 -3.3113 -0.5754 -0.2126 0.9727 1.9081 -0.5003 -0.4693 -1.6004 -2.5268 0.9353 -1.2976 0.9649 -1.2246 1.0359 -0.7054 -1.6506 1.8495 4.1053 -4.3272 -2.8977 -3.3534 -0.8635 -1.2999 0.424 -0.0393 0.1714 -0.4042 -0.1501 0.6281 0.2389 -0.234 -0.5265 0.1161 -0.2208 0.3202 -0.3244 0.9297 -1.0891 0.3436 1.212 -0.807 0.3319 0.1563 -0.1339 0.2586 0.0715 -0.3163 -0.2162 -0.0422 -1.0232 0.7488 -1.6175 1.2023 -0.2733 0.0823 1.4116 -1.4104 0.0826 -1.1568 1.6285 -1.9889 2.1139 -1.506 1.343 0.4754 -0.5433 -0.1244 -0.7817 -1.7776 -1.4161 0.4382 1.4864 1.1933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042060CF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.8366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12175899953192916788 100830 39 18337952282506376069 10299344 5 18411983572491911591 10411042 1 18194683666938732414 10580692 12 18411700955565609537 10670039 82 16081358627496849045 10673678 19 17532954898690135036 11524674 6 16988561334323015887 11719270 70 17489308568785883375 12166972 35 18202565103082162649 12236239 1 17775287191946185929 12516196 113 18341891879358514424 13533116 47 18342176682686998705 1361 2 18412546479121990522 13617811 41 15936410035582963167 13668630 136 17988931067399104726 13685833 64 18411136931094852210 13782708 43 17967529060911716379 14170010 4 18410008866751625208 14251764 18 18408040723304109321 14681490 219 18335137549074457377 14933364 13 18334576863323064469 15183329 4 18409449176635936833 15361156 5 17823145673412975759 15849732 13 17775283867604426372 17492 89 18123469372460022614 17844677 252 18410298025678068325 19301679 30 18058170523199179150 19841028 212 18341332172333268346 20645477 70 18409446986197451258 21267235 1 18412827967636821412 21279426 13 18261385590939573533 21792961 116 17822577114849353370 221357 26 18333447638220218668 22224240 67 10447923967011743700 23522609 53 18191616131775255749 23536379 177 18342458149722517177 23559900 14 18115587191952537273 23569943 247 17896593991163593411 249057 3 18341891913866075807 255183 451 18126858097425020438 3004659 81 18260264165950627848 335352 9 18335140916766316526 34797466 226 17023189348293683087 4073 2 17968944222296716483 4098825 35 18407758127642089069 4339292 15 16271633604163968231 46194498 28 17894631478613160340 465052 167 18273216387398599270 59755656 215 17749106681991169027 9996256 80 18335419054717228221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.12 21.43 2.55 0.89 21.6 0.08 -0.01 -7.9 0.58 -3.98 0.45 0.1 -0.18 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 71 54 97 35 90 69 81 28 91 61 94 68 9 66 60 6 8 34 96 27 84 12 30 76 75 59 17 93 89 11 86 16 18 85 47 74 79 92 80 58 50 95 25 64 63 3 21 32 72 40 56 29 38 57 24 31 48 65 44 77 23 45 52 1 70 13 67 53 62 37 88 42 4 83 78 87 49 73 20 82 22 51 7 33 14 5 19 36 46 26 10 55 41 15 39 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 -0.14 11 0.27 12 0.28 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 0.41 2 -0.36 20 0.31 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.47 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.6 6 -0.62 7 -0.62 8 0.42 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 5 6 18 cation 3 6 7 25 cation 6 1 4 8 9 11 12 rings 6 10 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 6 7 18 19 20 25 rings 27 1 0 1 0 0 0 0 1 3