68285686 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 17 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 8 9 17 5 6 7 10 11 8 18 9 19 13 14 12 17 15 20 16 21 22 23 24 25 26 27 16 28 1 2 1 3 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 -5.2722 3.4784 -0.4093 0.6838 -0.7673 1.3811 1.3821 2.7653 2.7664 -1.5253 -1.4025 -2.9183 3.5464 3.5491 -2.7956 -3.5535 -0.9086 0.8617 0.8635 -0.8288 -3.5125 3.293 4.6227 3.3324 3.3361 4.6252 3.2963 -3.277 0.5767 0.2543 -3.167 0.3138 0.3455 0.297 0.3007 0.2676 0.2711 -0.8256 1.5874 -0.7547 0.25 0.2574 1.6582 0.4871 -2.1193 0.3067 0.3134 2.5114 -1.6667 -0.6366 0.2262 1.1464 1.1558 0.2327 -0.6272 2.6328 0.0019 0.001 -0.0043 0 -0.0006 1.2028 -1.2024 1.1495 -1.148 -0.0012 0.0007 -0.0005 2.4211 -2.4187 0.001 0.0006 -0.0029 2.1566 -2.1566 0.0014 -0.0009 3.0111 2.2213 3.0117 -3.0066 -2.2177 -3.0119 0.002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411F4F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18273209820541198825 11582403 64 16623148432349810496 12236239 1 17676206874820405348 12633257 1 18127384913090086744 12788726 201 17680158665772033043 13140716 1 18267020734334886305 13538477 17 18040997400870574938 13544592 145 17846506919368634415 13581323 91 18335129891020999177 13760787 19 17095533932410352075 15219456 202 17275100656362141016 15309172 13 18409176502057596241 15342168 16 14780696956657132966 15375358 24 17846490478460698168 15375462 175 18410302414379998075 15669948 3 18189339128892107798 16752209 62 18263927803319652047 16945 1 18410855498814554951 1813 80 16879620480891665914 18186145 218 17846223219799480281 19049666 15 17703236113510581736 19422 9 17385723625107812515 20028762 73 17985552402060853039 20279233 1 17704072910510243660 20510252 161 18272651225468793001 20600515 1 18341883143058002561 20645476 183 17676780880236008983 20645477 70 15430029942161671640 22112679 90 17895747512884891956 2255824 54 16370724816724998640 23048698 100 16877665655927010821 23366157 5 17753618932036309139 23402539 116 18272072925270158789 23493267 7 17895778268813610147 23526113 38 17560258928733781150 23557571 272 17986673877142746450 23559900 14 18273220807114950140 23598291 2 17458343061192868998 2748010 2 17975414612514354733 3286 77 16558758875169003228 34934 24 17677060156178979980 4072396 5 18188478095987983009 43471831 8 18336823087884376691 45790113 50 15864066542340201853 465052 167 17603877723665722179 495365 180 17275378794323433390 4990 188 17560803204206101589 633830 44 17917427601720952913 69090 78 17274815870492951839 7364860 26 17983573009914244343 77492 1 17676204688650299232 81228 2 18054223508230982723 81539 233 18114180775205328519 8272917 22 16515965869999779449 88987 49 18338795731887146198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.76 7.77 1.81 1.65 3.97 1.68 0 -2.29 0.01 1.25 -0.01 -3.23 -0.27 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 729.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.07 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.15 16 0.18 17 0.48 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 28 0.15 3 -0.56 6 -0.15 7 -0.15 8 0.17 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 6 7 8 9 rings 6 5 10 11 12 15 16 rings 17 0 0 0 0 0 0 0 1 1