70608248 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 8 8 8 8 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 3 4 4 5 5 5 6 6 6 7 9 10 11 11 12 12 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 7 9 10 18 8 14 38 7 8 10 8 9 11 12 15 13 16 17 14 23 14 24 25 26 27 19 28 20 29 22 30 31 21 32 21 33 34 35 36 37 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 31 32 33 34 35 36 37 38 0.407 2.2368 -0.3441 5.0985 1.2623 -1.212 1.4472 -0.1069 -0.8943 2.3632 -2.5934 2.7373 3.6525 3.8394 -1.8942 -3.2933 -3.2158 2.8434 -4.6157 -4.5382 -5.2381 2.0584 2.8852 4.5162 -1.7186 -2.9362 -1.7763 -2.8221 -2.6836 2.8574 3.8736 -5.1608 -5.0229 -6.2677 2.0218 1.0228 2.508 5.7392 2.3503 -2.0709 -1.6044 1.6847 0.1149 0.5673 1.4774 -0.4158 1.866 -0.7299 0.1044 2.008 -0.198 1.169 2.9711 0.0674 -0.3017 -2.9323 -0.3758 -0.7449 -0.7819 -4.2248 3.073 -0.8439 3.4564 2.643 3.725 0.3803 -0.2792 -2.4661 -3.1415 -0.4047 -1.0612 -1.127 -4.707 -4.0316 -4.9177 0.9646 -0.2369 0.5051 0.3502 0.0134 0.1358 -0.0142 -0.0693 0.1738 -0.2036 0.3014 0.0126 -0.1109 0.2596 0.0537 -0.406 1.2186 -1.1677 -0.4565 1.2443 -1.1421 0.0639 -0.5253 -0.2711 0.3981 -1.372 -0.39 0.3798 2.1473 -2.1157 -1.4496 -0.1486 2.1833 -2.0611 0.0838 0.4572 -0.8237 -1.2421 0.1442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435657800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.5731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18261950846936504366 10906281 52 18115042890673359576 10967382 1 18409448119883947776 11471102 20 18335980960434433864 11578080 2 16807278113014875750 12107183 9 17696205707682822497 12236239 1 17989210382513381473 12553582 1 18411412925424183381 13140716 1 18048598410916779584 13533116 47 18201999920157060699 13544653 18 18334014991005488445 13862211 1 18336259137008026184 13911987 19 18190184683425435261 14223421 5 18336547101500992396 14790565 3 18194409024427094060 14863182 85 18335991938755782838 15196674 1 18408319956260730529 16945 1 18408886273684737744 17138139 8 17413278593771474495 17357779 13 18187071863386701045 17492 89 18267300941674180823 17818456 19 17343233926345069105 200 152 18340481253258876253 20028762 73 18129095813212565486 20645477 70 18335411357661171159 21054139 6 18128807736686420070 21267235 1 18408890624881818818 21279426 13 18117271455484146117 21285901 2 17895459380830231477 221490 88 18265336105810243478 22182313 1 18261104123924920020 2334 1 17687748650446439240 23402539 116 18340764935579829805 23557571 272 17095514098462623117 23558518 356 18041850488808129201 23559900 14 18123176910339199122 266924 87 18336256851990953637 2748010 2 18191860124629577660 2871803 45 18334573542606495404 312423 11 18338807693038782138 33824 294 18408884053355249546 3737641 26 18341905051627773687 474229 33 18336263552508771504 5104073 3 18336541616727906312 59755656 215 18335139786978979694 602551 16 15482382174916797949 6669772 16 18272096024385265390 7364860 26 18412265000329600346 9709674 26 18335140838924408619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.27 9.35 3.46 0.93 4.72 2.38 0.03 1.19 0.34 -3.78 -0.76 0.99 0.16 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.16 10 0.08 11 0.03 12 -0.15 13 -0.15 14 0.08 15 0.14 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.53 5 0.09 6 -0.01 7 0.08 8 0.47 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 9 rings 6 11 16 17 19 20 21 rings 6 5 7 10 12 13 14 rings 22 0 0 0 0 0 0 0 1 14