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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -3.3333 -1.5631 1.4192 4.0015 3.0502 7.7867 6.6721 2.1475 -4.1914 -3.0062 -5.492 -4.5669 -3.2598 -5.5686 -4.2302 -4.6511 -2.5776 -4.0723 -5.0989 -2.3767 -1.2246 -3.5559 -3.2428 -0.1472 1.2196 3.5168 4.4201 3.9308 5.769 5.2796 6.1987 6.747 -2.1804 -6.4824 -2.462 -5.7844 -6.3776 -3.2709 -5.0106 -4.7621 -4.9182 -4.6997 -5.2764 -4.3708 -6.0361 -0.892 -1.3288 -3.1622 -3.7199 -4.5182 -3.1876 -0.384 -0.0124 1.8775 5.6288 7.2444 4.7329 3.5318 8.4402 2.2711 -3.3619 -0.2446 -0.8259 1.4024 0.6771 -1.2067 -0.0453 -0.4105 -0.0567 1.3643 1.919 1.3501 -0.1396 0.704 1.5595 -1.2145 -1.7855 3.1136 -2.4894 -0.8574 -1.5746 -2.725 -0.5972 -0.2696 0.2834 -0.1178 1.0031 0.2086 1.3293 0.9321 -0.1956 0.0854 1.8222 1.6796 -0.7279 -0.3433 0.813 0.5167 2.5923 0.891 -2.0329 3.955 3.4575 2.8779 -1.6764 0.013 -2.401 -0.7372 -1.923 -3.6995 0.2845 -1.446 -0.3368 1.8902 1.1904 -0.9745 1.8893 0.3975 -0.4706 0.4357 2.3891 -1.7546 2.3796 -1.6152 -2.2282 0.1661 -0.9496 0.0241 -0.0297 -1.1478 0.6515 -0.3166 -2.0269 1.2234 0.9711 -1.5203 -1.9063 0.1284 1.628 2.094 -1.0562 0.5903 1.1792 0.3078 -0.665 1.4185 -0.5237 1.5598 0.5887 -1.5245 -0.6845 0.0338 1.3197 0.5765 -1.0315 -2.5463 -2.7755 1.5768 2.0422 -2.3734 -1.2278 -2.649 -2.4199 2.2808 2.287 2.6998 2.7765 1.7141 -1.5288 -0.0134 -0.0873 -0.7714 2.4227 0.7341 -2.3741 3.0701 -2.2913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068A3FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.5984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11386370365986795566 105312 117 18408035204582630271 10670039 82 18259702302428435270 10674148 151 16486972848351093787 10864689 126 18119797028649698196 11135926 11 17703526410888838606 11475781 23 18343008987863214120 12082328 90 17822019739653037162 12166972 35 14549009992555879026 13690498 29 18198907100499811799 13761468 95 18193842535626414309 13782708 43 17703784868613297582 14068700 675 17024878302009310627 14840074 17 16805319981125798117 14856354 85 16443355298685472163 15064986 266 17489314117946367769 15081414 286 14490190519197109246 15082195 135 18129104588617085504 15183329 4 18201721717549472282 15274700 147 16395763247595705876 15274700 232 15368056841810807330 15513586 35 16733844110660412573 15575132 122 18041552530427483693 17780758 139 9799690411514583015 17857418 61 13973965415455335144 17913733 40 14201113505647926064 18393751 57 12613044876806873929 19377110 9 10159691426444649434 19841028 212 11814454261900913573 19958102 18 18342167856460952086 21033650 10 18335139791026014369 21223535 225 17702667631603250537 21756936 100 17603872204036751715 22061861 79 17632859737450410684 22122407 14 15213562478263169687 22393880 68 18202558505912162042 23081809 10 17458619047723550154 23198884 109 17846499219035715081 23559900 14 17703501185906949760 23569914 152 17338153005793071086 255183 451 17476904128237587951 32027 91 17846224307133542782 3552219 110 15937556916779580371 3610482 184 17676212381306245046 4015057 19 17060338565194959842 4073 2 18272369819517163010 4098825 35 17489872622682503411 4169191 19 16372423700045962044 4258327 124 16226042310751339711 44249763 50 18340192098901713568 46194498 28 17985818470224150496 484985 159 15841271553990602599 508706 21 18339357577649259818 5219985 9 16589726780129170803 5283173 99 18273491282174065576 531348 171 16415483714266866465 57724786 102 16443896151026562720 5937810 71 16516268343920797326 59755656 520 17703520934815897547 6034566 193 16515397473938455315 6086070 43 18202272611793457762 6608658 132 17967522467994531589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.48 18.71 2.64 2.24 30.57 0.42 -0.07 -7.11 8.41 -5.15 0.6 1.48 -0.02 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1362.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 17 20 3 9 19 7 13 12 15 11 4 16 10 8 5 14 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 12 0.28 13 0.28 17 0.06 18 -0.29 2 -0.57 20 0.49 23 -0.14 24 0.06 25 0.57 26 0.12 27 0.08 28 0.08 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.63 4 -0.53 42 0.15 5 -0.53 51 0.15 54 0.37 55 0.15 56 0.15 57 0.45 58 0.45 59 0.5 6 -0.65 7 -0.57 8 -0.55 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 32 anion 6 26 27 28 29 30 31 rings 6 9 10 17 18 20 23 rings 9 1 9 10 11 12 13 14 15 16 rings 32 6 6 0 0 0 0 0 1 24