449087 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 8 7 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 2 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 11 11 11 11 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 12 3 8 29 10 10 12 30 6 7 8 23 7 24 25 26 27 9 10 28 12 13 31 32 15 17 15 16 19 33 18 20 18 34 35 21 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 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 36 37 38 39 -0.8451 -4.6068 -3.487 -1.482 -5.7013 -5.3843 -6.218 -4.5933 -3.3806 -2.7591 0.6701 -0.634 1.8877 3.5049 2.3604 4.1793 2.5507 3.6893 3.9949 5.3237 5.1336 5.7968 -6.428 -5.8832 -4.3814 -7.2768 -5.7706 -3.0419 -5.344 -1.1783 0.7282 0.6476 1.8331 2.1914 4.1914 3.4926 5.8579 5.5022 6.6831 1.3198 -0.0933 0.4473 1.2422 -0.7774 -1.9077 -2.1673 -0.2098 0.2898 0.6714 2.1449 1.5209 1.3582 -0.3723 0.3774 -0.1239 1.6023 0.8668 -1.3632 -0.8736 -2.0984 -1.854 -0.0468 -1.9132 -2.3169 -2.3473 -2.7468 0.3484 -0.3618 1.4592 3.1487 2.3174 0.1923 2.3621 1.0742 -1.5714 -0.6996 -2.8618 -2.4267 -1.3412 1.432 1.9418 0.9187 -0.8044 -1.7507 -0.5302 0.073 -0.3345 0.8571 0.3406 -0.1496 -0.0113 0.5444 0.8611 -0.6747 -1.2104 -1.5413 1.4106 -0.9918 1.0798 -0.1192 -1.1441 -2.7123 -1.7675 -0.672 0.2683 -1.3577 2.072 1.8642 -0.1011 1.4237 1.7956 -1.8995 -2.484 2.3531 -1.9235 1.7586 -0.3763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006DA3F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.0095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15051725391729855210 10319926 262 16343434933580743369 10378564 45 14346066500188107090 10447042 23 18040718048272327234 10498660 4 14273453686663409797 10622 236 17679849432642987690 11069576 57 17387117685962748074 11796584 16 18198624328822181468 12555020 224 18186238450794959459 12596602 18 17632856425708937810 12839892 36 17418097620175718127 12892183 10 15625949690042997648 12895836 83 13045945711649017129 12895837 130 11459012873908757322 13075007 39 15554162657448763298 13103583 49 17917722257561782089 13533116 47 18200026386588918049 14576447 43 17895202044033817392 14848178 5 18343013398245838143 15163728 17 12468628392548320793 15183329 4 16153703194059141205 15188451 53 17489862752821212087 15348495 7 15195282058148447887 15728490 51 18130780218429958778 15880784 105 18060420217972279792 17134984 74 17676767664674608090 17349148 13 18201727292580442447 17857418 61 18413670218785987335 18222031 100 18411135835793971152 19377110 9 10951758690946285501 19784866 240 18413105065683148229 20028762 73 18201998828634468366 20567600 247 18334573525632452146 20645477 70 17603589650743889272 21315759 148 16917069915442144162 21637258 2 18409727335945321992 21774942 28 13045935799149880678 22061861 79 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960060 61 17749388195601336677 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.94 16.4 2.26 1.59 10.65 0.45 0.04 13.52 -2.39 -0.51 -0.23 0.35 0.11 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 946.397 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 26 14 3 5 25 21 12 22 11 6 8 2 7 19 24 4 20 9 10 23 17 16 13 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 10 0.35 11 0.2 12 0.57 13 -0.14 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.3 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 29 0.27 3 -0.71 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 5 -0.01 6 -0.2 7 -0.2 8 -0.24 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 donor 1 4 donor 5 2 3 8 9 10 rings 6 13 14 15 16 17 18 rings 6 14 16 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 8