3743652 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 16 16 8 8 8 8 8 7 7 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 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 22 22 23 24 25 25 26 26 27 6 7 9 23 23 27 13 14 16 19 10 11 12 15 36 13 28 29 14 30 31 15 16 32 33 34 35 19 17 18 20 19 21 22 37 24 38 24 39 25 40 26 41 27 42 43 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 -1.5076 -4.1008 -2.2821 2.5048 1.2447 -1.0438 -1.4657 -0.0934 -0.7902 0.0358 -1.1354 0.7993 -1.3295 -2.4496 0.5435 2.2093 3.2501 2.9321 1.5461 4.5727 3.9306 5.5665 -3.251 5.246 -4.0127 -5.3662 -5.5532 0.4115 0.7419 -1.2643 -0.8336 -1.6891 -1.2675 -3.2091 -2.8332 -1.3827 4.8502 3.7041 6.5913 6.0209 -3.6447 -6.1621 -6.4732 1.8357 1.6458 -3.719 -2.4564 2.5163 1.7215 3.0974 -1.9855 0.6298 -3.2188 -2.0167 -0.9596 -3.6137 -2.4633 0.3012 -1.3168 -0.2698 1.0306 1.3813 -0.5903 2.0101 0.3874 1.4319 1.6852 0.9903 0.8125 1.133 -4.0128 -3.1007 -1.0472 -2.7344 -2.8865 -4.5883 -2.5944 -1.7288 -0.19 -1.5946 3.0287 0.1359 2.4447 0.7953 0.4663 1.0902 0.162 -1.1746 -0.2523 0.6102 -0.9008 1.5312 -0.5517 0.0133 -0.8004 -0.7629 1.0398 -0.0908 -1.3133 0.4104 -0.4648 0.2632 0.1907 -0.2017 -0.5527 0.522 -0.2641 0.4593 0.2796 0.067 1.3079 0.8999 -0.4266 -0.1063 -1.5933 1.5307 1.8125 -2.0513 -1.8074 1.1876 -0.3059 -0.9834 0.8313 -0.5672 0.7169 0.0189 2.3066 1.5465 -0.9924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00391FA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113613513442781304 10090160 65 18339920412028739825 10675989 125 17180233419583454245 10871710 139 17975988870546863228 1100329 8 18339361975848979072 11227688 84 16971661522038365367 11370993 70 18336544915673959569 11421498 54 17560239090279724217 11513181 2 18130791139952356911 11578080 2 17701527640055746904 12156800 1 18053350440079305363 12236239 1 17988638554361977653 12597179 24 18059582381791297742 13052359 8 18339080492424388343 13140716 1 18265336290441440504 14765038 42 18200891616546509825 14787075 74 18060131012281620577 14790565 3 17756158030923944372 14866123 147 18408878551655585498 15131766 46 15721107074967908988 17138139 8 17771027701734147095 17492 54 18337090333982205695 19591789 44 17834115247805381334 20028762 73 18129372701370146791 20197701 30 18335135358756934065 20261772 1 18334299772985743240 20739085 24 18047772411211925748 21133410 90 17273142521634221355 21197605 99 18336839675454379363 21202864 24 18411420626321696119 21236236 1 18339921631409113863 22113638 7 18408325514143701045 23227448 37 18410012160516391277 23558518 356 17827642774760225360 23559900 14 17689429391529650685 25147074 1 18115023134635901956 335352 9 18409448060371753350 338550 245 18187933940336818908 34934 24 18260827103071745442 350125 39 18266180711350470091 4340502 62 18412269419534527753 469060 322 17023455460341596631 474229 33 18410573964024956185 5104073 3 18263912402183757128 5171179 24 17556006236347351001 5486654 2 18341897385332969165 56633871 153 18045479951881833874 58260988 647 16556806078531200046 59755656 215 18337958887869684620 59755656 520 18411980265187616020 6287921 2 17698450927596456143 6438718 38 17988640852243159143 7471813 234 17766550631402507598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.04 10.51 4.13 1.09 1.19 3.78 -0.05 -6.37 -1.55 -1.83 0.98 -0.82 0.01 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.322 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 20 14 13 12 11 19 10 25 9 8 23 17 18 24 2 21 4 22 15 7 6 3 5 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.5 10 0.37 11 0.37 12 0.11 13 0.28 14 0.28 15 0.21 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.02 24 -0.15 25 -0.15 26 -0.15 27 -0.11 3 -0.56 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 23 25 26 27 rings 6 12 15 16 17 18 19 rings 6 17 18 20 21 22 24 rings 6 3 8 10 11 13 14 rings 27 0 0 0 0 0 0 0 1 3