69458191 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 17 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 15 11 11 12 27 5 6 9 11 7 17 18 8 19 20 10 21 22 10 23 24 12 13 25 26 14 15 28 16 29 16 30 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 -4.0217 2.2248 -0.1103 0.8571 1.4131 1.4131 2.9302 2.9302 -0.6602 3.3953 1.1284 -1.1582 -1.533 -2.5099 -2.9074 -3.3916 0.9568 1.1418 1.1418 0.9568 3.2392 3.4268 3.4268 3.2392 4.4887 3.0076 -0.2392 -1.1541 -2.8795 -4.4619 2.1871 -2.0466 -2.1531 0.0295 0.6753 0.6747 0.8594 0.8588 0.0563 1.5792 -1.5063 -1.2442 1.1321 -1.5283 0.8729 -0.4469 1.6636 0.0801 0.0792 1.663 1.431 -0.115 -0.1156 1.4301 1.6513 2.6054 -3.1581 2.1494 -2.5474 -0.64 -0.0006 -0.0009 0 0 -1.2812 1.2814 -1.2591 1.2595 0.0001 0.0003 -0.0004 0.0002 0 0.0003 0.0001 0.0002 -1.4273 -2.1629 2.163 1.428 -2.142 -1.3305 1.3305 2.1425 0.0003 0.0005 -0.0001 -0.0002 0.0003 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423D90F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.3415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.465 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18335986359071155417 10498660 4 18411700985029539629 10608611 8 18411978044610610201 10646746 165 18341330080314234832 11725454 13 16771508942310619768 12173636 292 18050845812826384988 12236239 1 17604704603069179336 12491281 212 18187653551870776312 12932764 1 17989207070682276023 13140716 1 18336827468655826347 13380535 21 18411990143522816635 13380535 76 18336542806428422274 13538477 17 17752479025882112762 13571099 52 17774145924904756304 13764800 53 18410302423450052329 14614273 12 18261664952591531173 14897335 6 18410570665553259557 15219456 202 18341610399791515299 15536298 74 18412827953971347142 15775835 57 18342179959826140665 16945 1 18266458900334418279 17357990 137 17822297941400321532 1741750 31 18342178843366960225 1813 80 17023732417808939514 18186145 218 17988657293050757608 20510252 161 18198349656836252129 20511035 2 18411980230591000703 20525323 117 18335133245754304655 21501502 16 18411976936472208955 2334 1 18410856564246227087 23402539 116 18198333155508415540 23419403 2 16974160776492275890 23493267 7 17895206531388516090 23557571 272 17988364892062095005 23559900 14 18202012058024705140 2748010 2 18410018710668864167 276578 36 18411144618833098112 305870 269 18408037403326148578 350125 39 18265903445362620649 474 4 16591686173783889508 5104073 3 18336832983789240009 53812653 166 18272369814567957712 53812653 8 18190747620435411991 7364860 26 18271244898441046150 77492 1 17604423127981646912 81228 2 17336179841598461454 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.29 6.15 2.21 1.02 2.21 0.51 0 -3.35 0 0.67 0 -0.9 -0.3 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.18 11 0.57 12 0.12 13 -0.15 14 -0.15 15 0.18 16 -0.15 2 -0.57 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 4 0.2 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 5 3 4 9 11 12 rings 6 4 5 6 7 8 10 rings 6 9 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 2