56639545 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 16 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 20 21 23 23 24 24 25 25 26 18 21 13 22 7 11 36 12 13 39 16 22 43 8 12 27 9 28 29 10 30 31 11 32 33 34 35 37 38 14 15 17 16 40 18 19 41 19 42 21 22 23 24 25 44 26 45 26 46 47 1 1 2 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 1 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 12 27 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 -3.2261 2.2691 -4.8473 6.5326 2.8535 -2.707 5.2295 5.2788 6.3888 7.7185 7.5916 4.1676 1.9778 0.6988 -0.4103 -1.661 0.5794 -1.7687 -0.6436 -4.6731 -4.3828 -4.0798 -5.6188 -5.0386 -6.2595 -5.9694 4.9687 4.3258 5.4459 6.4735 6.1355 8.4813 8.0565 7.3997 8.542 6.4796 4.3761 4.1399 2.5588 -0.3147 1.4217 -0.6996 -2.3992 -5.8623 -4.8324 -6.9857 -6.4685 1.4052 -2.1227 -2.4056 -0.6796 -0.086 -1.6401 -0.2194 1.2731 1.5655 1.005 -0.4688 -0.4817 -0.9428 -0.3876 -1.2195 -0.6997 0.9734 0.6672 1.496 -0.312 1.006 -1.4971 -0.5676 2.0573 0.4842 1.7973 -0.7897 1.6034 1.872 2.6456 1.1123 1.1247 1.5803 -1.075 -0.8134 -1.6718 0.0836 -1.5456 0.8542 -2.2854 1.6556 2.5575 -2.6019 -1.587 3.0931 0.278 2.6197 -1.6077 0.0699 -0.9523 0.8953 1.0119 -0.7281 0.3988 0.0439 -0.962 -0.4697 -0.0918 1.4652 0.3349 -0.0781 -0.2273 -0.6024 -0.3284 -0.8955 -0.7468 0.0308 -0.3275 -0.6273 1.0371 0.3305 1.6901 1.3364 -0.5034 -0.3852 0.9489 -1.125 -1.9283 -1.2472 0.4016 -0.9856 0.3301 1.1248 2.381 1.7287 1.2532 -0.0249 -0.2606 -0.9805 -0.856 1.3281 0.0688 2.4707 1.8403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334298643704750105 10299344 5 18409449198189757970 106641 1 18334584542835191089 10670039 82 13542467523575377043 10763959 59 14908176460753344762 10906281 52 18261404364056910178 11089746 13 10519982673488405802 11315181 36 18408039624636480957 11524674 6 16773514468668248502 11796584 16 13830122906696009820 12166972 35 17603304852391121100 12236239 1 18259981579104589860 12390115 104 18131351908230552707 12596602 18 16443338737513163760 13914758 101 13326579531709762208 14251764 18 18410012156817516347 14765038 42 18409737227276214643 14790565 3 18410011082769906236 14849402 71 18261962971851740684 14856354 85 18271807951705343181 14933364 13 18407760335565989292 15183329 4 18411412917367219780 15461852 350 17846773023664994021 15685185 35 16953401258975194340 15716309 27 18040151803467040937 1577012 14 18408318900621474172 16110190 28 18409168788222680791 17093844 174 16271918324759223751 17780758 139 17676493848267605753 1813 80 17241055310191072015 19377110 9 17458350736061868356 20567600 234 14345804872582475006 21033648 29 16844712210221679811 21150785 3 8646764482949054720 21756936 100 17632577120360805733 220451 1 18410006629094730570 23081809 10 18410282627998727146 23198884 109 12823291291404713081 23522609 53 18336282205388766492 2838139 119 14620794890641097443 3009799 131 10519983751303436656 3633792 109 12535353359006596881 4325135 7 17967530181655145884 445580 37 18059864952047978328 5104073 3 18337939169332035194 59682541 35 17967541194025464337 59755656 215 14333415523667789132 6328613 192 18342460330854019961 7226269 152 17918276433203076689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 21.02 2.03 1.29 27.61 0.11 -0.2 -4.5 -4.6 -1.58 0.41 -1.34 -0.16 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.961 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 53 83 14 74 17 62 66 30 63 73 1 72 34 51 80 91 20 88 56 86 32 61 90 87 55 58 8 89 37 97 9 85 67 82 54 46 35 78 84 27 79 6 5 31 93 69 94 19 65 18 70 7 23 76 40 68 49 29 95 64 44 42 24 11 15 71 77 36 26 96 60 47 10 33 2 12 48 81 16 38 22 52 50 59 25 39 75 57 92 41 13 4 98 43 28 45 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 13 0.54 14 0.09 15 -0.15 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.36 39 0.37 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 6 4 7 8 9 10 11 rings 7 1 6 16 18 20 21 22 rings 26 1 0 1 0 0 0 0 1 4