227829 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 8 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 42 5 8 12 17 4 5 6 7 10 18 19 11 13 20 9 14 21 9 22 23 24 25 11 26 27 28 29 15 16 30 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 5 8 12 17 1 1 6 3 13 11 20 2 1 7 4 14 9 21 2 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 -3.774 -1.4136 1.0678 1.7044 -0.3551 2.0081 1.1825 -1.3811 -0.1873 3.1571 3.2176 -2.8054 2.3757 1.2173 -2.9136 -3.1001 -1.2475 -0.4196 -0.5219 1.5775 1.8747 -2.2726 -1.4053 -0.4 -0.1252 3.7751 3.4933 4.173 3.1219 2.8127 3.1051 1.4939 0.8435 2.243 0.6149 -3.9676 -2.4076 -2.5277 -3.1356 -4.1075 -2.4177 -3.6031 0.205 0.0089 -0.5557 0.6136 -0.8005 -1.7246 2.0104 1.5118 2.2535 0.4023 -1.0773 -0.543 -2.3658 2.4331 -2.0113 -0.3603 -0.1086 -0.6227 -1.8712 -2.4824 2.6773 2.0008 1.6951 3.3296 2.0282 0.6246 1.019 -1.5313 -1.1856 -1.6392 -3.1691 -2.801 3.4556 2.41 1.7748 -2.3153 -2.6912 -2.1799 0.6901 -0.7405 -0.9047 0.0714 0.7949 0.4029 0.0275 0.1974 -0.3622 0.1967 0.038 0.0895 0.6883 0.5155 0.879 0.0633 -1.1385 -1.4333 0.4624 -1.4214 1.4833 -1.4418 -0.2187 0.8616 0.5715 0.5002 -0.9892 0.6249 1.7614 -0.361 1.3546 0.5955 1.9681 -1.8327 -0.9902 -1.6209 -1.5529 -1.8193 -2.068 0.4898 -0.2287 1.4743 -1.7252 -1.638 -2.0787 1.743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000379F500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18339644442894011218 10967382 1 18411981394447717778 10980938 120 18267590289109050129 11322862 65 17333661470343822996 116883 192 18268145349186748621 12382932 28 18342455949982057963 12553582 1 18412267228768533659 12696612 119 18409732880315487022 13140716 1 18123466348005818464 14181834 199 18187643673540941540 15490181 7 17258499375218289400 15501101 241 18272923904436305600 16945 1 18412541037334297880 17357779 13 18267286660722721196 17990270 104 18409169943199676851 19591789 44 17400650809910075304 20201158 50 18335976536612779419 20511035 2 17903070380664105280 20559304 39 18341899648632592969 20645477 70 18265047114957431951 20871998 22 18341053991289686914 21501502 16 18191873529449173467 21524375 3 17540822024018110900 22721475 48 18408603669036318995 22802520 49 17768533789775790150 23184049 29 17904755588424237994 2334 1 17691120861034927184 23388829 49 18343014514784477700 23402539 116 18337657634315777306 23419403 2 17548358922691732144 23463225 33 18410575123412905665 23557571 272 18198064673361799486 23559900 14 16830935021006328734 2748010 2 18196084452471600012 5902787 121 18259981604231276915 7364860 26 18341054128638917624 81228 2 18049442543646444136 8809292 202 17836932200611044766 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 5.52 2.71 1.11 2.53 0.58 0.35 -2.49 -0.53 -1.11 0.48 0.02 0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 662.004 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 8 4 7 1 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 0.14 12 0.28 3 -0.28 4 -0.28 42 0.4 5 0.14 6 0.14 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 3 12 15 16 hydrophobe 5 3 4 6 10 11 rings 7 2 3 4 5 7 8 9 rings 16 3 3 0 0 0 0 0 1 1