85896 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 17 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 27 6 28 5 7 8 6 16 17 9 10 11 12 18 19 20 21 22 23 24 25 26 13 29 14 30 15 31 15 32 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 2 1 2 1 1 1 4 2 5 7 8 3 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 -4.5405 1.3454 1.1487 0.9316 2.0373 2.316 -0.4618 0.8426 3.4233 2.7261 -1.0614 -1.0659 -2.3329 -2.3375 -2.971 1.7881 2.9823 0.084 0.6072 1.7921 3.5925 3.1389 4.3681 3.0274 3.5625 1.89 2.2185 0.9062 -0.5783 -0.6026 -2.8136 -2.8228 -1.1661 1.6676 -1.8173 1.2969 0.3876 -0.9967 0.6687 2.6079 -1.7068 -0.9266 0.3312 0.4644 -0.2416 -0.108 -0.4612 0.2205 0.9494 3.2786 2.4463 3.1549 -2.7195 -1.822 -1.1553 -1.9154 -0.2376 -0.6244 2.0913 -1.9089 0.4844 0.7224 -0.5137 -0.2742 -0.0526 -1.2465 0.1203 0.073 0.6906 0.0451 0.0411 0.8798 0.8385 -1.4241 1.2335 -1.1789 1.2043 -1.208 -0.0164 1.7477 0.68 0.4576 1.9367 0.8326 0.4547 1.8908 0.7938 -1.7906 -1.5781 -2.0624 -1.1841 1.0576 2.1927 -2.1249 2.1406 -2.1664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014F8800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.9567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18341325678231121799 12202030 40 17895484733811208859 12251169 10 15554438604670571386 12326174 3 18200317756991229228 12423570 1 11985733081454421196 13299463 15 17604150328654147463 13538477 17 17059491992854778949 13581323 91 16415761924989076899 14115302 16 13551737582959852321 14251717 144 18410572933222431075 14252887 29 17989207036233068222 14817 1 8099292900204778668 15061688 2 12252483205583823398 15422964 175 18200877253532423462 16945 1 17895210916655691520 18186145 218 17604134996443723237 19765921 60 16982645050646990329 20201158 50 18113336388307449251 20361792 2 18343018852732854988 20559304 39 17489032651137734673 20645477 70 18271522117521755175 20671657 53 18410854347937386555 20708731 107 18262238931609622181 20711985 344 17753316574654233696 20871998 22 18131073675774685694 21061003 4 18340760451554422786 21296965 67 18340762650477555456 21501502 16 18260836972954337149 21731516 1 18340496551652556454 22445834 79 17632859706963782895 22721475 48 18187934949522290419 22802520 49 17167870763573072921 23419403 2 18047433860831491420 23559900 14 16008753515866280098 23598291 2 17987259818452093257 3286 77 18334287682626385591 7364860 26 18059295495008113376 81228 2 17909548355182857992 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.82 5.92 2.01 1.36 3.82 0.79 0.22 -3.94 -0.22 -1.48 -0.28 -0.12 0.05 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 602.878 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 7 8 9 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 -0.68 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 4 0.42 6 0.28 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 6 9 10 hydrophobe 6 7 11 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 1