441302 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 47 48 49 50 51 8 8 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 21 21 21 20 51 17 4 5 9 22 7 13 16 6 10 23 8 14 24 12 15 25 11 17 21 11 26 27 12 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 40 41 42 19 20 43 44 45 46 47 48 49 50 1 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 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 1 1 3 4 9 5 22 2 1 4 3 13 7 16 2 1 5 3 10 6 23 2 1 6 5 8 14 24 1 1 7 4 12 15 25 1 1 8 6 17 11 21 2 1 20 1 18 15 47 2 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 47 48 49 50 51 5.8942 -5.0198 0.1451 1.6445 -0.6622 -2.0871 2.2529 -2.8032 -0.5882 0.0156 -2.0699 1.4834 2.4595 -3.0876 3.7547 1.7374 -4.1825 3.9675 -4.4115 4.5275 -2.9702 0.1689 -0.7068 -1.9953 2.1524 -0.5263 -0.0924 -0.5103 -0.0508 -2.1344 -2.5445 1.9263 1.5602 2.2787 2.1235 -2.8501 -3.1388 4.1416 3.9535 2.7606 1.1323 1.4028 4.2046 4.4836 -4.5799 -5.2552 4.4931 -2.0154 -3.548 -3.5183 6.2379 -0.0198 -1.1213 -0.4393 -0.4099 0.7897 0.7019 0.9548 -0.5825 -1.7834 2.1123 -1.7734 2.1573 -1.5447 1.8148 1.0667 -0.5989 -0.2772 -1.4438 1.22 -0.0773 -0.7461 -0.3358 0.7532 0.6723 1.0048 -2.0482 -2.5914 2.9532 2.2629 -1.7396 -2.7158 3.0883 2.1965 -1.5225 -2.5272 2.7439 2.0426 2.0197 1.0938 -0.4941 0.1242 -1.5981 -1.6672 -2.2208 1.4676 1.5391 0.0332 -0.7994 0.0698 -1.6696 0.852 -0.2219 -0.6667 -0.2699 0.2072 0.2679 -0.2865 -0.2526 0.1798 -0.0075 -0.1142 -0.4285 0.3053 -0.4762 0.0054 0.0389 1.7432 -0.3761 -0.2359 -0.497 -0.6166 1.7019 -1.3668 1.3612 -1.3865 -1.3483 1.0526 -0.5571 0.3527 -1.1994 -1.524 -0.129 -0.0693 1.3978 -1.559 -0.1245 -0.5219 1.0756 -0.3452 1.1169 2.1146 2.2954 2.0408 0.8115 -0.8139 -1.549 0.1185 -1.7072 2.2314 2.1492 1.925 -0.4814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BBD600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749104513164273825 10498660 4 18335978671227434293 10967382 1 18411699897953745238 11132069 177 18412821417373845088 11471102 20 18411699911218474788 12011746 2 18408317783392017709 12236239 1 17894910715990815822 12403259 226 18341607179088574889 12403259 415 18131342012673349881 12788726 201 18266736870681697713 13140716 1 18124885804442516691 13221675 6 18408323314961663594 13288520 33 18272373065884509580 13862211 1 18411697682325841318 14790565 3 17548706179419755361 15099037 51 18410855451622655927 15196674 1 18411418384317099708 15309172 13 18343591745757359363 15375358 24 18411700976228095246 15536298 74 18343016722492600408 15788980 27 18409169904887641542 15848702 151 17775295923593509118 1601671 61 18410573951066344244 16752209 62 18410567358323044057 16945 1 18194126432578947153 17349148 13 17704353281764820431 17804303 29 18413108372539168141 1813 80 13830137195930637264 18186145 218 17821725018469249189 19862831 5 18334296456927936820 200 152 17988923370727746773 20645477 70 18337949098974799421 20871999 31 18409165493729407887 21029758 11 18343300357674454145 21267235 1 18411708702663329214 21279426 13 18194402195190944028 21452121 103 18200300139557575456 221357 26 18412258441819581085 221490 88 18264775534978346050 22393880 68 18335408067890081525 23175994 123 17060345127894230264 23402539 116 18342171151011636684 23493267 7 18040999535580000395 23557571 272 18273220776986803956 23559900 14 18272362100828176352 2748010 2 18409443696009863997 2871803 45 18260825994896303812 3004659 81 18261395486860708398 335352 9 18411700945947150716 34934 24 18409726253576562174 350125 39 18411984642239773337 3545911 37 18410857663483340511 4214541 1 18411982446883503917 4340502 62 16443355229955160289 474 4 17386294315088309996 4921388 177 16226342494235826857 5104073 3 18410855438690262480 633830 44 17677050247915878236 69090 78 18343018912772986191 7364860 26 18199464535967990696 9709674 26 18336826515215082939 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.43 9.66 2.1 1 2.72 0.44 0.45 -0.7 -1.76 -0.28 -0.1 -0.21 -0.23 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 895.766 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings 21 7 7 0 0 0 0 0 1 2