69960502 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 15 16 16 16 17 17 18 18 19 21 22 22 23 23 24 24 25 20 9 10 16 14 15 37 13 18 20 21 40 21 24 8 9 26 27 11 12 28 29 12 30 31 13 15 32 14 17 33 34 35 36 19 38 19 20 39 22 23 41 25 42 25 43 44 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 3.0774 -3.1127 -3.1129 -0.2129 2.2274 3.2692 -1.9186 -2.9482 -2.4465 -4.2903 -2.7134 -4.0395 -1.4736 -1.7463 -3.7071 -3.4865 -0.7194 0.7655 0.5775 2.1195 3.4005 4.6181 5.7756 4.4161 5.6812 -1.5855 -1.0425 -1.5942 -3.1311 -5.1259 -4.6164 -4.7982 -4.7859 -2.5979 -3.9558 -4.1815 -3.608 -0.9171 1.409 1.3647 4.7713 6.7502 4.2882 6.57 -2.3046 3.373 -3.1216 -1.1137 -0.1175 2.0215 1.4241 0.5321 2.8373 2.5619 -0.9318 1.0777 -1.6172 -2.9838 -1.8855 4.7729 -3.9265 -2.0472 -3.4227 -1.5152 0.676 0.0155 0.7855 2.7367 2.1729 0.9845 1.4982 3.4689 2.8168 2.7684 2.8356 0.4591 -1.8083 5.3852 5.1719 4.9068 -4.0027 -4.992 -4.1208 0.4215 -1.0507 0.3071 3.8142 2.793 0.0234 0.2304 -0.0166 -0.0083 -0.0006 0.0224 -0.6705 -0.0142 -0.9604 0.5757 -0.0145 0.5549 -0.0117 -0.013 -0.0174 0.0406 -0.0109 -0.0062 -0.0073 -0.0014 0.0274 0.0586 0.0866 0.0501 0.0827 -1.6186 -0.0137 -1.2395 -1.8192 -0.1058 1.5864 1.0263 -0.0252 -0.1488 0.9468 -0.7962 -0.0194 -0.0119 -0.0057 -0.0189 0.0637 0.1116 0.0455 0.1042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B833600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.9192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18338232795388891144 10411042 1 17618223248651708743 10670039 82 18190472730424593948 10871710 139 18340483473888843847 10937287 8 18266740190738311501 1100329 8 18122341273086559442 11135609 187 18264473032776340685 11513181 2 18201720630680582990 12107183 9 18191292802974566546 12173636 292 18410573976910033927 12293681 160 18046600547150968799 12390115 104 18342192071454528378 12403260 363 18266158570541475175 12788726 201 18263069076021668579 12925494 130 17761495794778670497 12978246 48 18337388232276046552 13140716 1 18263363598834775858 138480 1 17257652218551599111 13965767 371 17896883140628935710 14223995 32 18269542867943739056 14251764 38 18412258415838702694 14251764 75 18198351658412935697 14466204 15 17976250249672919626 14508225 48 17622431062771843911 14790565 3 18339083666120130136 14955137 171 17686909719091137931 15081414 286 17405149526028105751 151778 21 18194684756937318273 15320467 1 18338799043191880728 15322535 138 18338503180042865760 15400415 2 18338797784809031288 155225 5 18339361976281970024 16067690 210 17685749704142870024 17974551 9 14711966183920007265 19611394 137 17538010547169799515 19930381 70 17905608805173621121 21033650 10 18117865367851035772 21279426 13 18342746166103465414 21860390 5 17408235868231205415 23227448 37 18412262800947415055 23559900 14 18201158746565008230 24771293 8 18128271150313198587 283562 15 18337667616036336747 469060 322 18121237612446458331 5048184 11 18339362967843863272 5081480 168 17270917985702932750 508706 21 18340488954076839164 5104073 3 18333446556537320258 550186 7 18199482128417494132 5939293 188 17473258778374760623 6036956 94 18117280478704500813 6371009 1 18193813991003979449 653340 110 18339917246727987896 6700243 42 17335101169737218638 7288768 16 18041283188326754099 7808743 9 18411134740461026112 9981440 41 18408040702072256451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.71 11.18 6.02 0.68 14.02 1.34 -0.04 10.46 0.95 -5.54 -0.04 -0.25 0.2 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 13 6 11 2 12 10 4 3 9 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.41 11 -0.05 12 -0.29 13 0.26 14 -0.15 15 -0.3 16 0.27 17 -0.15 18 0.4 19 -0.15 2 -0.81 20 0.54 21 0.43 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 0.03 32 0.15 33 0.15 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.62 7 0.14 8 -0.09 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 11 13 14 15 rings 6 2 7 8 9 10 12 rings 6 4 13 14 17 18 19 rings 6 6 21 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 14