83166 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 39 40 41 42 43 44 7 7 6 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 13 41 42 14 43 44 4 5 9 6 10 7 15 8 16 13 17 14 18 11 25 12 26 13 19 14 20 21 27 22 28 23 29 24 30 31 32 33 34 35 36 23 37 24 38 39 40 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 4.837 -4.837 0.7181 -0.718 1.5919 -1.5919 2.9796 -2.9796 1.2053 -1.2054 2.57 -2.5699 3.4525 -3.4525 1.1188 -1.1187 3.8532 -3.8533 3.0582 -3.0582 2.0011 -2.0011 3.3658 -3.3658 0.5199 -0.5198 0.0634 -0.0633 4.9265 -4.9266 3.5561 2.2356 3.7495 -3.5563 -2.2357 -3.7494 1.6226 -1.6226 4.0516 -4.0515 5.1698 5.5206 -5.5206 -5.1698 0.9487 -0.9485 0.1135 -0.1134 -0.599 0.599 -0.3267 0.3266 1.081 -1.0807 1.3491 -1.3488 0.6504 -0.6503 -1.5761 1.5758 -1.0394 1.0392 2.3919 -2.3915 -2.2744 2.274 -2.0066 2.0063 1.628 -1.6276 -1.8229 1.8225 -0.8788 0.8787 3.2048 2.8409 1.9555 -3.2043 -2.8405 -1.9548 -3.0276 3.0269 -2.5512 2.5507 1.6537 0.4775 -0.4772 -1.6532 0.6938 0.6939 0.5014 0.5015 -0.336 -0.3361 -0.2806 -0.2806 1.3808 1.381 1.4351 1.4353 0.6106 0.6108 -1.2269 -1.2273 -1.1178 -1.1179 2.3884 2.3889 -2.0517 -2.0522 -1.9972 -1.9975 2.0257 2.026 -1.3089 -1.3094 -1.1243 -1.1244 1.8494 2.9563 3.117 1.85 2.9568 3.1174 -2.7368 -2.7374 -2.6398 -2.6403 1.337 0.1216 0.1219 1.3374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000144DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17841448217205275976 10319926 262 17896576506420075592 10369192 42 17982179125755589544 10498660 4 17676487194730560325 10871710 139 16607432412849216652 11049842 53 17242451607900677794 11421498 54 14877866494077736395 11578080 2 18339100210371577780 11582403 64 17258429835313551440 11725454 13 18122592103144357712 12173636 292 17532642439528739085 12553582 1 17345483578802083534 12788726 201 16443646669799271289 13583140 156 18190996054835454704 13911987 19 17988074629852069208 14739800 52 17168995654912162356 15324884 4 18410856602589462596 15842332 3 15647051568594858185 15961568 22 17678466483133153180 16752209 62 17385443207183588891 17818456 19 16951951878408761928 1813 80 17752792357037654587 18219364 16 18130782399703620024 18915476 22 18131625681945611052 20511986 3 15769771338436259579 20600515 1 17895471557136679721 20645477 70 18060135414717849454 21033650 10 17386871425469485756 21756936 100 17610036234518002096 22112679 90 16153708717191801414 22182313 1 18410575084663079004 23419403 2 18343032076789440191 23526113 38 18198338455614258826 23557571 272 18260550034673568453 23559900 14 18042126475396812870 23598288 3 16298394539471498025 23598291 2 16056608612186716540 238 59 17916281905961339564 469060 322 18053081098258670095 474 4 17131269189979142152 48014 12 15034783326296115457 57527293 21 18119814856984304970 57527295 17 17982726372817102815 5895379 119 17458632147015035708 6049 1 18410302392894521064 77492 1 15769776857463946538 81228 2 18041010522628699633 8272917 22 17417828239473510619 9658208 31 18044376029127315957 9849439 229 17172625979971559277 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.95 8.3 2.57 2.46 0 0 -0.06 0 -0.06 0 0.19 0 0 4.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.9 10 -0.15 11 -0.14 12 -0.14 13 0.1 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.9 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.4 42 0.4 43 0.4 44 0.4 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 6 5 7 15 17 21 23 rings 6 6 8 16 18 22 24 rings 24 0 0 0 0 0 0 0 1 1