43298352 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 14 14 15 15 16 17 16 12 9 10 27 12 13 29 6 7 9 18 8 19 20 8 21 22 23 24 25 26 11 12 28 13 14 15 16 30 17 31 17 32 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 10 3 11 12 28 3 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 -4.2363 0.9963 1.0132 -1.2156 3.3763 4.7635 4.003 5.361 2.2792 -0.0297 -1.4179 0.0315 -2.0687 -2.0693 -3.3683 -3.3873 -4.0306 3.0924 4.9371 5.0576 3.6604 3.9564 5.5967 6.2219 2.1611 2.5829 0.7504 0.0489 -1.4732 -1.5668 -3.8617 -5.0559 2.8096 -2.5967 0.3407 -2.1849 1.001 0.9716 0.1848 0.7895 0.2802 -0.3761 0.017 -1.8582 -1.0868 1.2314 -1.0312 1.3147 0.1933 2.0202 0.114 1.8859 0.4416 -0.9038 1.7331 0.1205 0.7689 -0.7534 1.323 -0.2981 -3.0974 2.09 -1.8969 0.2685 0.0872 0.4528 0.0155 -0.2244 -0.0339 0.641 -1.1834 -0.77 0.7353 0.7314 0.3215 0.3236 -0.2269 0.4319 -0.6885 -0.0286 -0.5845 -0.3335 1.3018 1.163 -2.1893 -1.0604 -1.2753 -0.8403 1.711 0.9323 -0.0723 1.8227 -0.5814 0.8656 -1.1147 -0.9396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0294AE3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.6617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17750798744323173592 10498660 4 18411413977760359817 10681291 71 18339369569588210625 10726558 24 18410576171358565018 10756046 5 18200593584027806639 11046707 91 10159699088101588241 11370993 144 13624074375562579036 12173636 292 18337949124939515804 12236239 1 17676762163121733576 12251169 10 10737280247148883546 12390115 104 18200887175650669345 12788726 201 17173509248648959442 12916748 109 18410014376814539504 13464514 151 18270404884183493895 13540713 5 18196353846343954635 14123255 52 18409729525951641433 15375358 24 18130507543788457604 16945 1 18269816749301621187 17870717 6 17987535821761346532 1813 80 12463298045902096472 18186145 218 17989487445931036088 200 152 14907908180142850872 20300324 65 18202280346570543517 20645476 183 18041275586161235058 20645477 56 18341617052754015520 20645477 70 16773810194899847492 20871999 31 18340773740494745692 21524375 3 18187361038690900098 21637258 2 14764338397348135711 23366157 5 17970906657078671842 23402539 116 18342171176866258628 23557571 272 18202291324338348541 23559900 14 18131071550483383408 25147074 1 18267286665561292763 2838139 119 16662021734985390767 32948 21 18341337725851699180 4028521 119 18272652346175370096 474 4 17894915113488655272 4990 188 17988926665210314500 5283173 99 18272930548946586624 559249 180 18412260606757567018 573450 72 18335688477920566346 633830 44 17968377849254275514 76465 3 9583219648875657185 8863177 126 12102120584197721877 9709674 26 18201164364133785614 9981440 41 18335416872193665987 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335.89 10.15 2.37 0.91 8.9 0.33 0.08 -6.54 2.3 -2.26 -0.18 0.51 -0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 711.354 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 15 42 35 17 33 16 4 37 41 26 38 28 12 8 40 19 3 5 23 11 9 31 34 30 6 32 21 10 24 22 2 18 20 14 39 27 25 13 7 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.47 11 -0.14 12 0.57 13 0.12 14 -0.15 15 -0.15 16 0.18 17 -0.15 2 -0.57 27 0.36 29 0.37 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.55 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 4 5 6 7 8 rings 5 4 10 11 12 13 rings 6 11 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 3