2829330 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 8 1 9 1 1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 11 30 12 31 8 8 9 9 10 14 20 15 19 11 12 13 21 22 23 24 25 26 27 15 16 17 18 28 19 29 19 32 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 1.7264 4.4413 -0.5925 1.3534 -4.4926 -4.5859 1.6252 0.1136 -3.938 2.578 1.9619 3.8781 2.8178 0.26 -0.5139 -0.413 -1.8938 -1.7928 -2.5332 1.9638 1.0379 2.6754 3.7171 4.6271 2.0031 2.9697 3.7147 0.1122 -2.475 1.367 3.8435 -2.2588 -0.2501 -0.0996 -3.1962 -2.258 1.6187 -0.558 0.1925 -2.1847 0.4944 0.8879 1.028 0.0656 2.2846 0.2468 -0.9092 1.4866 -0.8278 1.5679 0.4107 -0.632 1.6111 1.5466 -0.9344 0.5647 2.984 2.2455 2.7348 2.4066 -1.7274 -0.0978 -0.6611 2.5482 2.1536 -1.0801 0.0362 -0.3542 0.0229 0.292 -0.683 -0.1854 0.076 0.1699 1.5737 0.2169 -0.4195 -0.4947 -0.2479 -0.5443 -0.0604 -0.3568 -0.1148 -1.1663 1.6118 2.2264 0.6344 0.8412 -0.2188 -1.5043 0.0228 -0.7724 0.1289 3.0442 -1.5998 -0.4153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B2C1200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18411704291726589447 10967382 1 18410293596859495382 11132069 177 18339913909205660577 12236239 1 17603307055387291236 12507560 18 17846500318425939266 12592029 89 18335141951684954866 13140716 1 18265890444533331194 13538477 17 18042675277368842480 13544592 145 18272660051979435868 13583140 156 16733525213596305629 14787075 74 17844804996308598185 15295992 7 17774153634228511242 15309172 13 18409167718686081793 15536298 74 18271247097437752703 16945 1 18189315983545334700 18186145 218 18342449348517214093 19591789 44 18410857689395978391 19784866 170 18262524693596859285 20510252 161 18126851714390779513 21524375 3 18272651255343354447 23175994 123 17346328094053031192 23402539 116 18343294877248588597 23419403 2 15604210979694504288 23493267 7 17967821560684048771 23558518 356 17756705600419513024 23559900 14 18265048025210599111 2748010 2 18119524341412451541 276578 36 18342453729388838299 3286 77 17203604921440402160 43471831 8 18335136436588334763 465052 167 17749677371828760747 4990 188 17846504720313776037 53812653 166 18343863307574738070 6333272 397 18339080492450775069 633830 44 18130780162026198189 69090 78 18411134779115718556 7364860 26 18127129667394379487 7495541 125 11239415156435386093 81228 2 17835778065341174479 9999458 23 18408045112966453628 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.85 7.1 2.39 1.06 3.04 1.46 0.54 -2.4 -0.01 0.17 -0.26 -0.92 -0.1 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 709.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 7 13 14 8 12 11 3 10 5 1 2 6 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 0.37 11 0.28 12 0.28 14 0.1 15 0.13 16 -0.15 17 -0.15 18 -0.15 19 0.13 2 -0.68 20 0.4 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.4 32 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.87 8 0.91 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 7 donor 6 14 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 1