44259636 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 8 8 8 8 8 8 8 8 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 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 15 16 16 17 18 19 19 20 20 21 22 24 24 24 10 11 13 29 17 24 15 30 14 21 34 22 35 23 36 10 14 15 16 12 13 19 20 14 18 17 25 18 26 22 27 21 28 23 23 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -0.3999 0.9096 -4.7762 -4.2933 -1.8476 4.213 4.8739 5.8892 -2.3107 -1.753 0.4484 1.8733 0.0391 -1.4158 -3.6982 -2.5806 -3.9663 -4.5238 2.7145 2.381 3.7297 4.0633 4.5708 -4.1406 -2.0896 -5.6047 2.3231 1.7278 0.3748 -3.6258 -4.9334 -3.5442 -3.5578 3.4889 4.3513 6.3135 0.638 -2.7709 2.4541 -2.2241 -3.1353 2.0733 -0.8182 0.9805 -0.8464 0.4184 -0.4481 -0.0737 -1.7171 -2.0014 -1.01 1.5301 1.371 0.1035 -0.6259 0.8328 1.1869 -0.2718 0.6345 3.72 2.489 -0.015 -1.3272 1.2631 -3.5751 -2.9201 4.4671 3.7503 4.0009 2.3497 -1.422 0.5009 -0.0914 0.4116 -0.3777 0.2767 0.4284 1.8279 -1.9322 -0.0868 0.0997 -0.0719 0.0549 0.0177 0.2362 0.2686 0.1123 -0.2327 -0.2211 -0.0488 -0.9483 0.9484 0.9133 -0.9835 -0.0526 -0.5489 -0.3621 -0.0404 -1.6825 1.7047 0.5284 0.3746 -0.6587 -1.4671 0.3351 2.4156 -2.4873 -0.8194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3593400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338780300517961002 10411042 1 17760088814942262155 10498660 4 18410570648173385001 10646746 165 18409727374304531120 10670039 82 18186809036762279548 11552529 35 15141828239248785433 11595378 159 17458616796459378428 12107183 9 17972303033014658506 12173636 292 18408880712071088615 12236239 1 17095800018777736314 12390115 104 18340498759719700217 12403259 415 18342742926780200104 12596602 18 16661210380971348448 12633257 1 15719398334275462432 12788726 201 16810131637715744714 12916748 109 18335425706967468058 13140716 1 17900828463739317659 13544592 145 18343028765950020854 13944108 23 16896804558764457381 13965767 371 17824248307234296269 14251757 17 18273498974602852576 14790565 3 17906740206954811777 14848178 96 18194395594243635985 15042514 8 18047475805556314763 15196674 1 18409167684025942386 15961568 22 17974003144327456884 17844677 252 18336271231594019464 18186145 218 18273502255741536746 200 152 16200441264444965298 20510252 161 18342175596392497977 20645477 56 18342178903069039619 20645477 70 17203339901084718350 21033648 29 18272360997174542920 21065201 7 18409167731534158034 21279426 13 18269561542044245198 221357 26 17989487407303028609 22393880 68 18341332201790585519 23366157 5 17750795432925312498 23402539 116 18411132575897833094 23557571 272 18340209695229620844 23559900 14 18341899589289047502 283562 15 18409164442248891195 2916195 48 18342731957845371256 3004659 81 18263092042129873358 3298306 158 18272375217906478454 4028521 119 18343864398686517265 469060 322 18189074108726282681 495365 180 17417801873212586490 508706 21 18410288138220111397 5104073 3 18189056400296461963 5281201 14 18131357431511061716 5283173 99 18412825789497857448 56616090 163 18266182738564490837 633830 44 18271798008450143844 7064713 232 18187645777959222901 7808743 9 18334012765790812669 9709674 26 18271526523646465206 9981440 41 18260547818681759355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.95 11.6 3.11 1.03 5.46 0.34 -0.05 6.29 -1.45 -4.12 0.28 1.52 0.2 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 997.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 6 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.09 14 0.47 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 0.09 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 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 13 14 rings 6 12 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings 24 0 0 0 0 0 0 0 1 218