70598900 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 16 8 8 8 8 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 15 15 15 16 16 16 7 10 11 12 30 14 31 14 7 9 11 8 17 11 12 18 10 14 19 13 20 15 21 16 22 23 24 25 26 27 28 29 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 17 1 1 8 7 11 12 18 1 1 9 6 10 14 19 1 1 10 1 9 13 20 1 1 12 3 8 15 21 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 0.223 0.7134 3.3615 -2.6547 -2.3468 -0.0496 0.8855 1.9708 -1.392 -1.2179 0.8363 2.7155 -2.4476 -2.1695 3.7728 -2.2007 1.0341 2.6635 -1.8905 -0.9173 2.0412 -3.2941 -2.7611 4.506 4.3285 3.325 -1.528 -3.148 -1.7926 3.9891 -3.1681 1.8534 -2.1064 1.4957 -0.9066 -2.4884 -0.7546 0.2954 -0.4015 -0.2872 1.0041 -1.3019 0.3577 1.8975 -1.3583 -0.5207 3.2218 0.3121 -0.9607 -0.09 0.8086 0.7245 1.4033 2.0915 -0.8743 0.0505 -1.3937 3.8778 3.7619 3.0726 1.1775 -1.5958 0.6605 -0.8342 0.0662 -1.2177 0.3947 0.9551 1.4032 0.5717 0.66 -0.1338 0.0621 -0.5022 -0.093 -0.0353 -1.163 -0.7943 2.486 1.2183 1.6179 -1.1705 -1.2839 -0.5815 0.9406 -0.4293 -1.9144 -1.6467 -0.2346 -0.9006 -1.7994 0.7375 -1.6906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043540F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.2379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 49.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17472127385257130181 10062212 137 18262234396667678082 10353120 184 18263922305486713011 11206711 2 18413102879201844757 12138202 97 18266181625719412367 12423570 1 16970537305773792531 12491281 212 17967538930456126140 12897270 3 18411135874348417506 13299463 15 18202287991469964034 13380535 21 18269565944169250699 14251745 187 18341322387748258857 14614273 12 18412832364939443025 14817 1 13314989266082513017 15502708 8 18410581673227560389 15775835 57 17823428089024603412 16945 1 18334289907092209266 17134986 127 17758108207720861829 19868273 325 18337391659691129137 20361792 2 15051730872171454416 20511035 2 18054762036783944906 20645476 183 18044659689566711739 20671657 1 17974564702409845312 20871999 31 18342173324196867485 21501502 16 18337665304715761843 21524375 3 17753330872420988073 22802520 49 18272097054333065582 2334 1 18342173410080272192 23402539 116 18195234740779579006 23557571 272 18190179173013444566 23559900 14 18129944452454816306 238 59 16526907999293091389 25 1 18123194493724624168 2748010 2 18200582687663991856 353137 74 18260542376604331457 7832392 63 18262521390408468572 81228 2 18339066173325190225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.66 4.9 2.82 1.12 2.75 0.44 0.02 1.21 -1.84 -2.43 -0.42 0.21 0 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 618.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 19 12 8 6 17 11 14 9 10 2 4 16 3 5 18 13 15 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.23 11 0.58 12 0.28 14 0.66 2 -0.57 3 -0.68 30 0.4 31 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 14 anion 4 6 7 8 11 rings 7 1 6 7 8 9 10 11 rings 16 5 4 1 0 0 0 0 1 2