100633 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 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 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 5 9 8 16 11 22 10 6 7 10 12 8 15 13 11 14 11 13 23 24 17 18 16 25 26 19 27 20 28 21 29 21 30 31 32 33 34 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 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 0.0394 4.6242 -2.0523 0.5334 1.3048 1.5448 2.4086 3.6878 -1.0435 0.3922 -0.9513 2.8477 3.955 -2.3378 2.5934 3.9517 -2.964 -2.9375 -4.1887 -4.1621 -4.7877 -2.4583 3.0241 4.9678 1.8292 4.5668 -2.5052 -2.4617 -4.6745 -4.6285 -5.7408 -1.6789 -2.7334 -3.3419 -0.6862 -1.4644 2.3393 3.3516 -0.1538 1.224 -1.0242 -0.4778 0.1722 2.1377 1.5118 1.7374 0.8871 -0.5322 -2.4303 -2.6426 -0.7962 -0.9364 -1.4635 -1.6037 -1.8672 2.7173 2.8085 1.2725 -3.1939 -3.5277 -0.4996 -0.7388 -1.6711 -1.9185 -2.3875 3.3026 1.8639 3.356 0.0175 -0.1197 0.2304 0.2608 0.0291 0.1139 -0.0485 -0.0374 0.1033 0.1917 0.1798 0.1229 0.0467 0.0767 -0.1435 -0.1838 -1.1419 1.2698 -1.1673 1.2445 0.0259 -1.0712 0.1888 0.0525 -0.1785 -0.2533 -2.0819 2.2274 -2.1161 2.1734 0.0061 -1.5719 -1.6945 -0.9759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001891900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18197216949538295894 10967382 1 18267585882857628778 1100329 8 17396409521163184203 11578080 2 17488437807221741969 12107183 9 18199202706783252067 12236239 1 17559684013376064555 12363563 72 18409454673756569898 12553582 1 18341614853693914630 13140716 1 18269276764042537576 13533116 47 18127414673504341379 13544653 18 18408888459791209175 13690498 29 18196108663561451134 13911987 19 17684944882631673596 14223421 5 18409446986018064264 14767858 380 18264226828175702662 14790565 3 17617386524576703124 14863182 85 18338803433159166590 15042514 8 18123475981628226953 15196674 1 18411700975985274696 15375462 189 18060142088790897099 15475509 84 17916604058837607745 16945 1 18267021845924391512 17357779 13 18262225716427749813 17492 89 18339360756278941494 1813 80 18200329782809565383 200 152 18271804653007162995 20645477 70 18191015910147451435 21033650 10 16081360796297051796 21267235 1 18412553110988760790 21279426 13 18335413514346475893 21307412 95 17552928321460723174 21478907 32 18411136909836436521 21641784 216 18114479923798779732 221490 88 18410013217521438132 22182313 1 18267846398114951232 2255824 54 18126007315009093348 23175994 123 18114464569648664119 2334 1 18411138022000896576 23559900 14 18124024642863679970 2748010 2 18340480089085407700 2871803 45 18334573555454500066 312423 11 18339093622123399670 335352 9 17979073778194585804 3421961 26 18339926042651581507 46194498 28 17533489282567741399 463206 1 18268427013084316351 5104073 3 18341326679164003634 59682541 52 18124849478701482375 7288768 16 15619710223885959536 7970288 3 18412543201914549527 9709674 26 18407760330733107842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.27 9.08 3.35 0.95 1.22 1.55 0.01 -6.74 0.32 -0.63 0.2 1.11 -0.15 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 972.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 0.47 11 0.09 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 0.08 6 0.09 8 0.14 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 2 7 8 15 16 rings 6 1 5 6 9 10 11 rings 6 14 17 18 19 20 21 rings 6 5 6 7 8 12 13 rings 22 0 0 0 0 0 0 0 1 1