56841916 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 16 8 8 8 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 2 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 2 3 4 9 34 6 7 19 20 11 12 13 21 22 9 10 14 11 12 15 23 24 16 25 26 17 27 18 28 29 30 31 18 32 33 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 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 1.6111 1.9398 0.6645 2.8654 -2.7684 -1.3157 -3.6504 1.4197 0.7759 0.6745 -0.583 -0.6924 -5.1343 2.7866 1.3182 -5.9981 3.4098 2.6771 -3.0474 -2.9662 -3.4793 -3.3616 -1.0981 -1.2744 -5.4385 -5.3082 3.4149 0.7651 -5.8705 -7.0551 -5.7405 4.4652 3.1623 2.5069 -2.3661 -2.4947 -3.4164 -2.2328 0.2228 0.2864 0.1758 0.4088 -0.8283 1.6026 -0.8875 1.524 0.0708 0.4873 2.8395 -0.0157 1.7249 2.8988 1.0877 -0.6574 1.0741 -0.6823 -1.8354 2.4369 0.9424 -0.8175 -0.3758 3.7699 0.8721 -0.0885 -0.8975 1.7729 3.862 -3.2605 -0.0177 1.5756 -0.349 -0.7353 -0.9714 -0.6399 0.2855 -0.0151 -0.1816 -0.1658 -0.4919 -0.4783 -0.066 0.2975 0.0007 1.1821 0.4593 0.3112 -1.5873 -1.5969 0.8923 0.906 -0.6188 -0.5941 -0.6569 -0.6843 0.4781 -0.1097 1.8096 0.9072 1.7774 0.7121 0.44 1.8283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036356BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18409443708710026145 10411042 1 18051975818484962422 10493431 412 18195804304476851040 10967382 1 18411128160903600204 10980938 120 18412537726051682373 114674 6 18186806842419411891 12035758 1 18410564090311933178 12107183 9 17838910239889557817 12390115 104 17836379511050079225 12553582 1 18196362624619155447 12592029 89 18409164441330805105 12644460 14 18411138026364195483 13140716 1 18193546998678362976 13533116 47 18410583868926156507 13583140 156 16518180402145367117 14252887 29 18113622287712267969 14790565 3 18193284215415928397 15309172 13 18264761241385668477 15475509 35 17240762835797919947 15475509 84 17914060802706895345 15502708 68 18337943592905892628 15906896 17 17624128708539708270 16945 1 18339345436045707116 1813 80 17700428991373765630 18785283 64 18334577974975795716 19591789 44 18193553587205550822 19784866 9 18343303703860218361 20157964 124 18411978062644982925 20645477 70 18336528457580587575 20739085 24 18338808805578061389 21041028 32 18198058080027993113 21065199 12 18335146389024448897 21197605 99 18048044261858295851 21421861 104 18339364067740385969 21524375 3 18123457538996369092 21731228 192 18120649394836372048 22182313 1 18192976158859560660 2255824 54 18413108351027298207 2334 1 17833255798784054020 23419403 2 17827117062257481610 23558518 356 17759796344774491654 23598291 2 17988628689006338927 2748010 2 18048590714525120228 3071541 250 18269276755578950214 3091708 16 9617999413174451302 31174 14 18336263453492220383 33824 294 18408885161393306947 3421961 26 18337956680014069963 42630746 31 18341612637743640229 458136 41 18337393845581764589 465052 167 17749385996578328240 474 4 18268992149603196657 5104073 3 17977086183595217120 58807428 26 18193819643381622400 633830 44 18129664252123648133 7364860 26 18412823568899161918 81228 2 17116047215785933840 81539 233 18334852857082664189 8272917 22 18341899588872315941 9841814 1 18264206920216671779 9999458 23 18335986462319306004 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.67 8.06 3.44 0.95 16.17 1.64 0.17 -1.97 2.64 -4.54 0.2 0.36 0.25 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.202 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 8 15 20 7 16 21 2 13 18 5 19 17 3 12 4 9 6 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 11 -0.15 12 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 2 -0.68 23 0.15 24 0.15 27 0.15 28 0.15 3 -0.65 32 0.15 33 0.15 34 0.5 4 -0.65 5 0.14 6 -0.14 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 6 8 9 10 11 12 rings 6 8 10 14 15 17 18 rings 18 0 0 0 0 0 0 0 1 1