25040288 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 16 16 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 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 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 24 25 25 26 26 27 4 5 8 14 24 27 15 17 9 10 13 21 36 11 28 29 12 30 31 12 32 33 34 35 14 15 17 16 18 19 18 20 22 37 23 38 24 39 40 23 41 42 25 26 43 27 44 45 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -0.4753 -4.4739 3.7357 -0.2469 -0.3038 -1.0235 2.2461 -2.0777 2.0494 3.0585 2.5344 3.6265 1.7369 0.5454 2.6403 2.1945 0.0685 0.9543 3.0294 0.5441 -2.6575 2.6191 1.378 -4.0738 -5.1669 -6.3483 -6.1134 2.692 1.0281 3.8599 2.43 1.7238 2.8956 4.547 3.8537 -2.318 4.0024 -0.4196 -2.6543 -2.0236 3.2681 1.0592 -5.126 -7.3212 -6.826 -1.5811 0.9577 0.3404 -1.8554 -2.6438 1.3594 -1.7905 -0.9783 -2.5389 -2.5401 -3.9454 -3.6911 -0.5533 -0.2622 0.5656 1.9556 1.1254 2.2265 3.0127 3.5524 -0.9383 4.3329 4.6023 -0.4354 -0.953 -0.1957 0.8717 -2.1086 -2.5304 -1.931 -2.9224 -4.5279 -4.4862 -3.374 -4.5708 -0.1661 2.8299 3.7877 -1.9488 -0.307 5.1508 5.6301 -1.833 -0.4224 1.605 -1.0252 1.4202 0.9178 -2.433 -0.05 -1.2785 0.2311 -0.8483 1.4677 -0.7207 1.1297 0.1039 -0.0043 -0.554 0.4119 0.2065 -0.7742 -0.3652 0.5913 -0.5539 0.5087 0.4023 -0.1693 0.5082 -0.1513 0.0951 0.9336 2.2461 1.8565 -1.1518 -1.5326 0.6764 2.0088 0.6086 -0.5045 -1.4317 1.0397 -0.9978 0.933 1.1418 0.7014 -0.316 -0.7806 -0.3212 1.2837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E15A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16893955754116518170 10411042 1 18194118521402720898 10937287 8 17907579477533525697 1100329 8 18266738163692940128 114674 6 18113898256034620451 12166972 35 18272373023705100155 12633257 1 17969205880151580419 12788726 201 17830185610142995890 12930653 34 17903362842125506779 13134695 92 18335989670823165727 13140716 1 18120929770528087232 13533116 47 18335427876796163403 13583140 156 18262247711240518371 13785724 45 18197787596030920063 138480 1 18409729517276927530 13878862 14 18262499443742628661 14400156 188 18189917326697901267 14739800 52 17488732493158892761 14790565 3 18047197633193287388 14955137 171 18409448107479132920 15042514 8 17689717459170540310 15081414 286 18410571764669189884 15420108 30 18128802222454800622 15475509 8 18200328701111251324 15475509 84 17974566892653164865 17349148 13 18059858316824581195 17492 89 18338803420333274163 17980427 26 18268141148940472110 20157964 124 18338231687329026709 20511986 3 18059282267189421121 20642791 268 18271792558205086914 20715895 44 18199192772804075041 20739085 24 18270965643788146447 21033648 29 17240753000733897821 2132832 1 18129381510748536273 23558518 356 17906732862154385182 23559900 14 18409730656134780051 23845131 108 17973719465789365075 3380486 145 17905844233879291390 3421961 26 18408603634739916739 345986 75 17534898585533388715 376196 1 17485369211612363252 394222 165 18270686496783891803 4409770 3 17396982358089044669 474 4 18266457801033774313 6371380 46 18124603235099354716 67856867 119 18341896308002546499 79837 15 17615969249760923018 9981440 41 17905326582845571835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 9.82 5.78 1.29 21.5 3.25 0.24 -1.62 -3.43 -9.24 -0.57 0.17 -0.57 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 33 44 43 56 40 60 62 21 9 42 34 38 57 64 18 3 71 2 49 6 54 10 68 45 13 41 69 14 58 47 61 66 51 24 26 35 22 70 17 23 11 65 29 55 74 8 20 15 36 27 67 12 19 73 25 53 48 52 16 39 59 50 5 72 63 46 7 32 30 37 31 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.37 13 0.11 15 0.47 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.11 3 -0.57 36 0.42 37 0.15 38 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.84 8 -0.91 9 0.37 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 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 24 25 26 27 rings 5 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 16 18 19 20 22 23 rings 27 0 0 0 0 0 0 0 1 1