70526274 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 16 8 8 7 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 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 2 3 4 7 34 35 6 7 11 8 19 20 9 12 21 22 10 14 13 15 13 23 16 24 25 26 17 27 18 28 29 30 31 18 32 33 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 0.4667 -0.4049 1.8902 0.2284 0.7324 2.1764 -0.1619 3.0727 -1.5137 -1.9647 0.289 4.5414 -1.0505 -2.4278 -3.3164 5.4208 -3.7673 -4.2108 2.4562 2.4205 2.9727 2.7495 0.9717 4.8858 4.6526 -1.3752 -2.2619 -3.6855 5.3566 6.4666 5.1227 -4.473 -5.2552 -0.5098 1.0593 1.9588 2.7035 1.8724 2.4955 -0.6973 -0.4175 0.3156 -0.8208 0.0247 -1.3124 -2.0122 -0.4948 -2.3193 1.0316 -1.6033 -0.8586 0.7245 -0.5904 -1.1054 0.5234 -1.8958 -0.3086 -2.8142 -1.0395 0.5748 -3.3539 2.094 -2.6238 -1.9285 -0.6186 -0.3029 1.5147 -0.8276 3.1902 2.6223 -0.0857 0.8034 0.1806 -1.6868 -0.5503 -0.8196 -0.2031 0.3591 0.0427 -0.0655 -0.6566 0.0886 -0.4161 0.3933 0.1802 1.2742 0.6339 0.5275 -1.6364 -1.3154 0.5578 1.2738 -0.9257 -0.798 -0.1239 -0.5048 0.3762 0.1013 1.4965 1.0582 2.1691 0.8748 0.7078 -1.8533 -2.2774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434254200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.3724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340770428958850967 10465860 250 18334293162830504146 10967382 1 18342186600072433615 11132069 177 18341899545564063758 11680986 33 18121220045676691571 12119455 92 16773792572179786630 12236239 1 17967822639438479150 12251169 10 18413107273059130386 12382932 28 18269843029678984643 12403260 363 18341893052116772671 13132413 78 18412267237427157197 13140716 1 18340778151483973371 13172582 1 18412547612913377903 13214271 11 18273210872317706047 14178342 30 18198359376679299051 14420673 8 17618215110606665562 15163728 17 13685758115973079506 15196674 1 18340771536722608321 15209294 21 17631463288779185611 15375462 189 18113893854014869186 15442244 35 18340206422116388238 15536298 74 18200316648963182048 16945 1 18198920127472366405 17804303 29 18342742939775696288 1813 80 17530970138315071310 19784866 170 18343304739058171166 200 152 16153707592437981282 20510252 161 18129382596873744680 20511035 2 18053673747852777519 20600515 1 18413114965429732908 20671657 1 18120102928951745117 20681677 274 17899706935951167299 21029758 27 18261118494964308222 21267235 1 18339372932157433899 21501502 16 18125726926917480631 21637258 2 16153425073177693171 22182313 1 18125168138586974479 2297311 6 18341903953049920150 23184049 59 18411701014655798118 2334 1 18197508522162123077 23366157 5 17899698148326565204 23402539 116 18272642442002001767 23419403 2 16479313791336950727 23463225 33 18410579525738494781 23557571 272 18199763470361020494 23559900 14 18057622988089151150 25147074 1 18126294275170796063 2748010 2 18341622559207823253 335352 9 18411984659202923343 34934 24 18268708316889575695 350125 39 18339089284686588929 43471831 8 17330831838625967680 4409770 3 17824806863367602652 5104073 3 18269003144903747355 69474 34 18272079522477153656 7364860 26 18127136496260400621 7471813 234 17555713749359622583 81228 2 18049466771472421708 90316 7 18260825939262286508 9981440 41 17183903013021767192 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.56 7.74 2.62 1 6.66 1.13 -0.11 -2.71 3.49 -0.53 -0.4 0.47 0.23 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 750.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 10 12 9 4 7 5 3 11 8 1 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.45 11 -0.15 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 2 -0.65 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 32 0.15 33 0.15 34 0.42 35 0.42 4 -0.98 5 -0.14 6 0.14 7 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 7 9 10 11 13 rings 6 9 10 14 15 17 18 rings 18 0 0 0 0 0 0 0 1 1