856602 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 45 46 7 7 7 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 4 9 33 9 11 13 10 11 5 6 24 7 25 26 8 27 28 8 29 30 31 32 10 12 14 17 18 16 34 15 35 16 19 36 20 37 21 38 39 40 41 22 42 22 43 23 44 45 46 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 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 39 40 41 42 43 44 45 46 0.1663 1.9783 0.9198 -1.1019 -1.3097 -1.1677 -0.5453 -0.4913 0.637 0.0105 2.1006 -1.4058 3.0643 3.4217 4.4889 4.3061 -2.0604 -2.1391 5.9002 -3.4401 -3.5188 -4.1694 -5.6442 -1.9195 -2.3756 -0.9676 -0.6814 -2.2156 -1.0288 0.4724 0.5522 -0.9924 0.8176 2.8863 3.5441 5.1761 -1.5068 -1.6488 5.9455 6.406 6.461 -3.9352 -4.0747 -6.1385 -6.0815 -5.8669 1.4308 -0.019 -1.8969 1.9929 3.3812 2.2518 4.3148 3.6074 0.2348 -0.9321 -1.3319 -1.1408 0.8143 -1.827 -1.0312 0.3433 -1.6267 -0.8602 -1.4914 -1.8307 -1.0642 -1.5496 -1.7697 1.3528 3.64 3.4708 1.4997 2.327 5.2943 4.4786 3.4756 4.1886 2.1041 1.8263 -2.8482 0.9651 -1.8515 -0.5112 -2.5289 -0.8694 -1.4326 -2.211 -0.8493 -1.0651 -1.619 -2.7891 -0.8158 -0.2703 0.3225 -0.4219 -1.0133 1.0786 -0.0788 1.2755 -0.399 -0.0296 0.1723 -0.0089 -0.5135 0.381 0.1496 -0.3158 -1.1432 1.1466 0.3495 -1.1223 1.1676 0.0332 0.0559 -0.7635 -0.9875 -2.0494 1.7035 1.3941 -0.0086 -0.4522 1.5841 2.0564 -1.2117 -0.8544 0.7264 -0.4938 -2.0519 2.0516 0.6977 1.0958 -0.5895 -2.0119 2.0764 0.7335 -0.9369 0.3865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D121A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18410294675065143573 10670039 82 18263098707934746436 10688039 33 18186802495780210437 11045515 52 18335978753084708711 11101153 10 18335146419110429540 11265709 11 18410858776101429171 11578080 2 17773571932464024897 12166972 35 17822295729254793831 12236239 1 18202285844277024951 12516196 113 18338796818245346963 12553582 1 18340481265800964990 12788726 201 18262508195994557547 13004483 165 18412538821152148811 13134695 92 18266177412699471045 13140716 1 18410862044429597505 13540713 5 17970352512746800986 13583140 156 15267061385392122634 13590594 115 18410296934962103713 138480 1 15312097033615227533 13911987 19 18042138702926332550 13965767 371 17554646935570611051 14347329 18 16735200779839921429 14347332 77 18341058406933097918 14790565 3 17544761586855117076 14910302 57 17489323949079334846 14955137 171 18268159819322205607 15042514 8 18339645525331479189 15439362 3 17978223095882517353 16087824 20 18265894654298555565 17138139 8 17620707801986902941 17357779 13 18338503218760154021 17492 89 18265330612774672386 17980427 23 17560530585815867777 17980427 26 17623843935292391205 1813 80 18270976733478081527 18785283 64 17612032977186292265 200 152 18334853930909280262 20510252 161 18410854339590116640 20600515 1 17846228803230500319 21049683 271 18044102482222072341 21236236 1 18336546002669970026 21267235 1 18335989726336565198 21339142 126 18341330019947270438 21641784 216 18114478802822501212 21731228 192 17617950127364705344 23175994 123 18188211004630114119 23402539 116 18413668015320513183 23557571 272 18341898463438137654 23558518 356 18045509612134565058 23845131 108 17621888586922267465 25147074 1 18187658959946570436 283562 15 18334574594952812402 3091708 16 9136087856103337273 312423 11 18187940439171061294 345986 75 18188192230869283963 350125 39 18410295792331815800 352729 6 18052529976560525557 4409770 3 18265322920534860901 474 4 17764865089009731793 5104073 3 18192419789814200786 5171179 24 18129361847929747609 532947 4 17836085954630856932 7164475 11 18410014291363632126 7471813 234 18129941316680031029 81228 2 18263097529963316897 84936 182 17480303809177840089 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.39 9.23 4.25 1.09 5.1 6.54 0.08 -9.27 0.54 -2.3 0.15 -0.68 0.25 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 7 17 9 18 19 8 16 20 12 13 23 22 15 14 2 4 3 11 10 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.85 10 0.17 11 0.14 12 0.05 13 -0.18 14 -0.11 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 0.33 20 -0.15 21 -0.15 22 -0.14 23 0.14 3 -0.57 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.37 42 0.15 43 0.15 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 1 donor 3 2 3 11 cation 5 2 3 9 10 11 rings 5 4 5 6 7 8 rings 6 12 17 18 20 21 22 rings 6 2 11 13 14 15 16 rings 23 0 0 0 0 0 0 0 1 1