69982773 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 17 9 29 15 30 16 31 6 7 9 7 8 10 12 13 18 14 19 20 11 11 21 22 16 23 15 24 25 26 27 17 17 28 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 -0.2071 3.3938 3.6722 -0.6008 -2.8733 0.818 -1.5038 -3.8398 -1.0676 -3.34 -2.4372 1.5712 1.4305 -4.2981 2.796 2.9368 3.5492 -1.1451 -4.7145 -3.3871 -4.4047 -2.8155 1.097 0.8461 -3.4509 -5.0044 -4.7962 4.6135 -0.7167 2.7256 3.0897 -2.4423 1.5852 -0.5713 -0.3387 0.3233 -0.0485 0.5842 1.3091 -1.5227 -0.8607 -1.7837 -0.4546 0.6371 2.3317 0.9167 -0.1752 0.5105 1.5103 0.7858 1.8323 -1.0748 -2.7015 -0.9899 0.9552 2.9036 3.036 1.8434 0.7283 -3.1938 1.7886 -1.0309 -1.1331 -2.0049 2.2442 -0.0391 0.4451 0.0157 0.4884 1.0091 -0.6102 -0.1261 -0.6537 1.117 -1.0335 -0.0277 -0.9811 1.1695 0.1204 0.9335 1.4152 1.8607 -0.1676 -1.0959 1.9372 -1.8945 -0.4211 0.4231 -0.8721 0.1613 -1.4816 -2.6818 2.8731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BDA3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.3852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18202007616205770105 11578080 2 17757508140354425340 11725454 13 16341698769970272592 12186901 62 18058468623740812407 12236239 1 18260826037787909018 12403259 118 18187645761322776233 12500047 106 17989203763536430646 12788726 201 18047193230841168539 12892183 10 16878241808979301657 13538477 17 18192144008777148646 13583140 156 17313108549179789849 14252887 29 13334747829114679672 15219456 202 16200434714487872642 15375358 24 16845564322979383872 15669948 3 18268994356904877799 15775835 57 18334584554834122589 15842332 3 18115301301659671446 16752209 62 18272647999895443551 16945 1 18058166300956319735 17357990 137 18335146401022893628 1741750 31 18130792209746560409 1813 80 17823691972332390354 18186145 218 17060350612377491539 19026448 5 18040997362442566841 19049666 15 16773532000618864826 19422 9 18187081792818235202 19868273 293 18272376377420358645 20279233 1 16702302368790445582 20510252 161 17846221124045337667 20645476 183 18337680809616356759 20645477 70 16516227618023277962 20715346 28 16558753476505602338 21065201 7 17988927807402927798 21524375 3 18340202999649744115 21756936 100 17752229398452094060 22112679 90 18335974367701689732 2255824 54 17531242885896812522 22943178 12 16630250310949687606 23402539 116 17703497835890753352 23493267 7 18264226822836548018 23526113 38 15984816013156812347 23557571 272 17346317162728000465 23559900 14 17632587033044845076 23598291 2 18187363267989994838 2748010 2 18057904471650573063 31174 14 16081088182117486080 3268164 11 17846770841515652485 45790113 50 16950286165379091748 474 4 17461446012008888196 495365 180 16845287186004187414 6049 1 16844460490545981458 633830 44 17605295032560854396 7097593 13 18042674018664279290 7364860 26 17558274219861687839 7615 1 18261099828946788396 77492 1 18260543471878988098 81228 2 17557698363716242783 88987 49 18130503140877306102 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 7.68 1.96 1.49 1.02 0.36 0.16 -3.9 1.08 2.01 -0.69 -1.91 -0.16 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.137 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.08 16 0.08 17 -0.15 18 0.15 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 5 -0.14 7 -0.15 8 0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 donor 6 4 5 7 9 10 11 rings 6 6 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 25