60467437 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 16 9 9 8 8 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 2 3 4 4 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 20 20 21 22 22 23 23 9 12 17 24 19 37 19 9 13 8 9 11 10 25 26 19 27 28 14 29 13 15 16 17 18 20 30 21 31 22 23 32 21 33 34 24 35 24 36 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 7 8 9 11 14 29 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 2.194 -2.3135 -6.3751 -1.1032 -1.3688 2.4002 0.0695 -0.4514 1.5402 -0.5704 -0.7808 3.7813 3.6901 -2.2491 5.0181 4.8805 -2.9577 -2.9342 -1.0494 6.1807 6.1151 -4.3515 -4.328 -5.0366 0.2158 -1.4205 -1.2831 0.4028 -0.4153 5.077 4.8407 -2.3967 7.1484 7.03 -4.9033 -4.8618 -1.4224 -1.9068 -2.1279 -0.9016 4.5313 3.5987 0.6583 -0.1826 1.1083 -0.3278 2.2211 -1.1199 -1.2441 0.1485 -1.0635 -1.9087 0.9002 -1.5773 -0.4945 3.4995 -1.1412 0.2451 -1.5222 -0.4396 -0.9534 1.426 0.9543 1.9478 2.4208 -2.033 -2.9907 1.9838 -0.0931 -1.6359 0.8255 -1.9223 0.0023 5.3566 0.1027 1.7733 -0.3166 -0.5879 1.4684 -0.0709 0.0959 0.6922 0.0337 -0.3477 -0.3707 -0.0168 -0.1009 -0.3522 -0.0347 -0.2067 0.7339 -1.4259 0.2909 -0.1402 -0.2252 0.7463 -1.4135 -0.3274 1.5057 1.1831 -1.1317 -0.8093 -0.835 0.0313 -0.2738 -2.2815 -0.1559 -0.3068 1.5916 -2.2496 -0.1644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039AA8ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.4961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18337971021585157204 10688039 33 18408322185354019157 11045515 52 18261107499911775957 12107183 9 17543063482104351298 12166972 35 17822293513230868020 12236239 1 17417812876497240727 12516196 113 18412260679160055383 12760667 363 18413387622765030470 12788726 201 18335973164957756073 13004483 165 18412536617881424652 13134695 92 18199183061249736429 13911987 19 18190474924714973606 140371 6 18261686929870619270 14347332 77 18270680849382257142 14508225 48 18410568487625721125 14840074 17 17988926712328458710 15131766 46 15767775845834839952 16087824 20 18267022761845065749 17492 89 18196652896158561830 17980427 23 17560256798746435665 1813 80 18130520711493672845 200 152 18342736317057769958 21049683 271 18190463946868326669 21236236 1 18271246023685457001 21267235 1 18413112737001589446 21285901 2 17988651756874843567 21641784 216 18336279976421981844 23175994 123 18408886274085307231 23402539 116 18273493481308279143 23557571 272 18410013208778601164 23558518 356 18118695304960049418 23559900 14 18187079606927703810 266924 87 18266173937791749775 26918003 58 18187082884088282778 283562 15 18337670815179817347 2871803 45 18407759223217283210 3004659 81 18040150734548022966 350125 39 18342458119536706176 437815 12 18335701689350887655 5104073 3 18268986498132851298 5171179 24 17773857831426349073 5283173 99 18041552559785139101 68521 5 18411418384322621237 7164475 11 18339642231397271564 7226269 152 18334854970749912069 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.49 13.13 3.53 1.05 7.76 5.83 0.07 -7.26 -1.81 -2.15 0.69 -1.18 -0.04 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 47 36 8 19 11 49 42 43 16 41 37 34 50 28 38 32 39 46 12 24 20 45 14 27 33 40 17 35 23 10 25 29 48 7 13 44 18 26 15 2 22 30 31 6 21 4 5 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.08 10 0.06 11 -0.18 12 0.04 13 0.23 14 0.03 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.66 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.09 8 0.14 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 19 anion 5 1 6 9 12 13 rings 6 12 13 15 16 20 21 rings 6 14 17 18 22 23 24 rings 24 0 0 0 1 1 0 0 1 1