20243 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 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 9 53 23 26 5 9 10 16 6 12 27 7 14 28 8 11 29 15 17 20 13 21 11 30 31 32 33 13 34 35 36 37 18 38 39 18 19 40 41 42 22 43 44 45 23 24 25 46 47 48 49 50 51 23 26 52 54 55 56 57 58 59 1 1 2 3 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 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 4 5 9 10 16 1 1 5 4 12 6 27 2 1 6 5 7 14 28 1 1 7 6 8 11 29 1 1 8 7 17 15 20 2 1 9 1 13 4 21 2 1 22 17 26 23 52 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -5.748 5.0539 5 -3.3494 -2.6465 -1.2089 -0.3669 1.1152 -4.7818 -2.5522 -1.0809 -3.6435 -5.0243 -0.5664 1.7157 -3.4286 1.9919 0.9247 3.245 1.1548 -4.9582 3.4383 3.9831 3.7636 3.6578 4.3114 -2.5756 -1.2272 -0.3038 -2.5595 -3.0092 -1.0368 -0.5606 -3.5164 -3.534 -5.6606 -5.5317 -0.967 -0.8314 -4.0377 -3.8773 -2.45 1.9628 1.5754 1.3741 0.414 0.963 2.123 -5.981 -4.2713 -4.825 3.466 -5.5305 3.4172 4.86 3.4352 3.3315 4.7464 3.2365 -1.026 0.2089 -2.6806 -0.5249 0.6504 0.8798 -0.4107 -0.2213 -0.4124 -1.7987 -1.6777 1.7969 1.1205 2.0558 1.1054 -0.3586 -1.3531 2.0919 1.2698 -0.2463 -1.0393 -1.3343 0.0654 1.3972 2.529 -2.0869 0.4225 1.137 -0.56 -1.9981 -2.6712 -1.7033 -2.5776 2.5414 2.3157 1.459 1.4141 2.9954 2.0285 0.5013 -1.2465 -0.2239 -1.2928 -2.3373 3.0037 0.4285 -1.2525 0.0641 -0.8778 -0.6268 -2.1261 -1.815 -1.9718 2.3192 1.4078 0.5562 2.457 2.6609 3.4478 0.5579 1.1088 -1.3346 0.3151 -0.3926 0.0909 -0.1223 0.4035 -0.293 -0.0092 0.4276 -0.2617 -0.3477 -0.6516 -0.0877 1.8606 -0.1879 -0.5596 -0.1105 1.9513 -1.6819 0.3 0.5082 -1.5565 0.6867 -0.6139 -1.4674 1.1554 -1.2127 -1.0873 0.4725 1.5201 0.0823 -1.0544 0.6973 0.4785 -1.2739 -0.252 -1.7161 2.1572 2.3212 2.3279 -1.2861 0.0587 -0.9448 2.3908 2.3387 2.3574 -2.0433 -2.4259 -1.6448 1.2872 0.6201 -2.0363 -1.5834 -2.1778 1.7312 0.6945 0.2655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004F1300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17968668241216361420 11578080 2 17271997959123650090 116883 192 18336549322458033492 12107183 9 17770512932096059041 12236239 1 17704070707107663699 12596602 18 16845286185139585946 13140716 1 18333444352965428202 13224815 77 17603870021977093585 13533116 47 18202002148543071035 13544653 18 18410858754605734041 13583140 156 17274526741430975250 13675066 3 18114464556072938729 13782708 43 17095806633212353107 14341114 176 18335990826490985299 14790565 3 18335423422657134085 14866123 147 17621888582531672136 15081414 286 18335145335734425844 15196674 1 18408040706535781301 15238133 3 14346340286862271439 15536298 74 18409165519414984328 15788980 27 18412826871660505655 15848702 151 18341612594477618486 17349148 13 17846785108959159575 17492 89 18339363088361845743 17844677 252 18271811181193890209 17980427 23 17389370834844407300 1813 80 17167863062654624268 18186145 218 17385723590737407382 19591789 44 18335137544684219567 19862831 5 17822008709569989291 200 152 18343861134896344777 20645477 70 18408039619671626638 20691752 17 17095527257883851156 21033648 29 17677035928648258261 21267235 1 18334863813491527587 21279426 13 18335416816807243293 21452121 103 18411409644665593392 21682296 61 18198912421964090078 221357 26 18408602548355913917 22182313 1 18188756280645523636 22393880 68 18114734941807971117 23402539 116 18411127035516634597 23559900 14 18340764854165153794 23569914 152 17474076840990634519 29717793 49 18411411800548966645 3004659 81 18186522094661231804 3286 77 17275095124576223763 335352 9 18265052435994390797 34797466 226 17023193772505597671 34934 24 18263638622849417276 350125 39 18334856109022058868 474 4 17313387893499242020 5104073 3 18407760331044455393 5281201 14 18410857637940344630 633830 44 17531248382821766418 7495541 125 17131541855698314587 90127 26 18186809066879550841 9709674 26 18410013255733272519 9981440 41 17035852672899094697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.35 11.76 2.5 1.31 4.09 0.12 -0.17 -2.62 1.62 -2.13 0.59 -0.08 -0.2 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 14 0.14 15 -0.28 18 -0.29 19 0.2 2 -0.57 22 0.26 23 0.45 26 0.36 3 -0.56 45 0.15 53 0.4 8 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 19 24 25 hydrophobe 5 4 5 9 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 8 14 15 18 rings 6 8 15 17 19 22 23 rings 26 7 7 0 0 0 0 0 1 2