4129284 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 17 16 8 8 8 8 7 7 7 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 5 -1 9 1 1 2 2 2 2 5 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 20 21 18 3 4 7 16 9 9 14 32 14 15 19 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 17 18 19 33 20 21 21 34 35 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 0.1127 0.3825 0.1636 0.2821 -4.0639 -3.1399 1.8729 1.4179 -3.2544 3.4626 3.1633 3.6007 1.8478 2.2432 1.8006 -0.7494 -1.5361 -0.8503 -2.4437 -1.7577 -2.5544 4.405 2.6829 3.9905 3.1326 4.2028 4.1254 1.7296 1.0058 2.7362 1.0254 2.4962 -1.4485 -1.8562 -3.25 -2.6994 -2.0926 -1.6598 -3.4962 2.1127 1.7039 -1.4857 0.7422 1.4789 0.9925 2.4714 0.1938 2.7416 -0.117 2.1516 -1.217 -0.2405 -1.492 0.4767 -0.7748 0.2095 0.9233 0.5576 2.9243 2.9813 0.7324 -0.7438 3.8294 2.3725 2.3111 2.6804 -2.155 -0.0332 -0.9704 0.7483 -2.0889 1.0774 2.4442 0.7265 -0.2709 1.678 0.5178 1.0336 0.4488 -1.3201 -1.0803 -0.0289 -0.3499 0.5504 1.0564 0.0396 0.6336 -1.3158 -0.1458 -2.0954 -1.5104 -1.8766 -1.9577 -0.5194 -2.0509 0.7104 -0.245 -0.2723 -0.9483 1.6048 1.6236 0.0484 1.6958 -3.1603 -2.1487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F020400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.2736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17313963943166044230 10764073 3 17549599261865195842 11640471 11 18193246758836334204 12173636 292 18191028004511470052 12422481 6 17477472111343326442 12633257 1 17385998408736693865 12788726 201 17907006627764779223 128993 33 17676763292360762740 13764800 53 17608647554866600922 13965767 371 17194570006993848331 14123250 116 18122063366784566796 14251751 93 18201167627928907869 14386348 128 17894631504161404428 14787075 74 17828192530922617311 14817 1 12529166145084336726 15534591 1 18338519745530649034 15664445 248 16404466904103909711 16945 1 18116705210362283034 17357990 137 18199451199825381203 18219364 16 17676758816682905005 18981168 100 17606107631672500692 20465049 17 18270133335034544693 21041028 32 17539962880303588314 21524375 3 18412544318784108351 23419403 2 17259971303413056003 23557571 272 17411034541882961710 238 59 17679827553636015327 25 1 18260830384574277082 2637199 183 18412554209898729092 2748010 2 15164855641865734663 298252 57 18131917043953147002 3060560 45 17845079680398545653 474 4 18335698304536811277 57100710 29 17844223178231399861 5845 1 9181924760809197354 81228 2 17173493859295321322 9981440 41 17549236573910807696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.47 5.63 3.48 1.99 1.38 0.66 0.13 -5.12 1.29 -0.61 -0.25 -0.46 0.84 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 23 18 34 35 21 27 43 17 15 9 46 33 30 26 5 49 13 47 25 22 4 32 2 24 20 36 31 19 12 37 38 42 14 16 8 6 41 7 29 39 48 11 28 10 3 44 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 12 0.06 14 0.63 15 0.25 16 -0.01 17 -0.15 18 0.18 19 0.13 2 1.45 20 -0.15 21 -0.15 3 -0.65 32 0.42 33 0.15 34 0.15 35 0.15 4 -0.65 5 -0.52 6 -0.52 7 -0.79 8 -0.7 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 acceptor 6 16 17 18 19 20 21 rings 7 8 10 11 12 13 14 15 rings 21 0 0 0 0 0 0 0 1 2