2125 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 53 17 17 8 7 7 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 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 23 30 14 6 12 13 14 41 8 17 20 15 10 11 31 32 12 33 34 13 35 36 37 38 39 40 15 16 17 19 18 21 22 42 43 44 23 24 25 45 26 46 27 28 47 29 48 29 49 30 50 30 51 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7.0635 1.319 3.8482 -3.041 -4.8234 -3.4542 0.5308 -0.8083 -7.6024 -6.9109 -6.937 -5.4004 -5.4255 -2.6269 -1.1859 -0.1522 0.9748 2.3706 -0.2288 1.3169 3.0254 3.0544 1.7372 1.6694 4.3715 4.4004 2.5218 2.4539 5.0588 2.88 -8.6641 -7.5477 -7.1135 -7.3272 -7.3715 -7.1417 -4.9467 -5.1917 -5.2178 -4.9901 -3.0929 0.7615 -0.7575 -0.7603 2.5032 2.5545 1.3448 4.8656 4.9166 2.8557 2.7257 -2.6761 1.4478 5.1343 -2.3333 -0.2561 -0.0634 0.2689 0.3825 0.6299 0.036 0.1396 0.2715 0.3712 -1.1742 -0.8806 -1.8049 -1.0205 -1.3994 -3.2771 1.4221 -1.6131 -1.5501 2.0482 1.9294 -1.9793 -1.9162 3.1988 3.08 -2.1308 3.7147 0.3598 1.7245 -1.0416 0.4792 0.6563 -0.9306 -0.2312 1.3449 1.4497 -0.0589 0.886 -3.7429 -3.6117 -3.6592 -1.4989 -1.3966 1.4457 -2.1415 -2.0307 3.6956 3.4705 -0.0785 2.6151 -0.3739 0.0081 -0.0295 -0.023 -0.0781 -0.0652 -0.0948 -1.3175 1.1869 -1.2713 1.1527 -0.0037 -0.0274 -0.0152 -0.0496 -0.0566 0.0245 -0.1184 -1.2673 1.1477 1.0486 -1.3636 -1.2737 1.1412 0.9698 -1.4423 -0.0695 -0.2756 -0.0947 -0.1394 -1.3641 -2.2292 2.05 1.3182 -2.1347 -1.3758 1.1731 2.0635 -0.0426 0.0358 0.923 -0.8531 -2.2141 2.1005 -2.2815 -2.2284 2.091 1.8784 -2.4196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000084D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265898141173481815 102385 1 18049724310992972554 10675989 125 18268719492506250128 10721379 63 18337966674635245500 10763959 59 18336821988615030269 10816530 90 18334580179074838052 10930396 42 18195219197884383570 11331351 85 17916301650194978886 11421498 54 17604986997522488930 11578080 2 18116162253549982198 12166972 35 18271806778973549593 12616971 3 18131354103528260813 12664476 115 18041278752575512605 12741549 16 17345743076900717402 12788726 201 17898568679803150834 13140716 1 18409731802727615051 13540713 4 18115879675020241523 13540713 5 18199460150906751487 13590594 115 18337394816297367745 13617811 41 18268442248430698222 13878862 14 18336808867532522645 13965767 371 17753592822418725836 140371 6 18200608998491507786 14068700 675 18130505219573042424 14170010 4 18413384336972403448 14400156 266 17916038875691128036 14849402 71 18410581699018794553 14937079 2 18410294714178934460 14955137 171 18338525144479061786 15081414 286 18268998574842805023 15082195 135 18124017195511617485 15198563 99 18122350073785786132 15238133 3 17489318447368464801 15439362 3 18264207083858140428 15475509 8 17985287195543845190 15849732 13 17561076969252669383 15927050 60 18051136088433834086 18365409 1 17413321161118784377 20238998 120 18339922607179339660 20554085 129 17772462637323254872 20600515 1 18271253712257094214 20642791 13 17844536500506830202 20642791 178 18121492721125106616 20642791 239 18044123300434886902 21133665 82 17834967739534051748 21304253 13 18412262801311346746 21304303 172 18129104407694994296 2132832 1 18272376326044951049 22311459 1 18338235964557946791 23559900 14 18340762723676869275 23569943 247 17555744209537497063 24771293 8 18202272603092720730 24771750 20 18264502852079415286 249057 25 17775290448428033049 249057 3 18411982450973262639 3178227 256 18336838506853983787 335352 9 18410856538176237086 3411729 13 18337104700405393008 350125 39 18409169892008449757 469060 322 18123201099969485800 5104073 3 18336271240848606027 5219985 9 18340765928207755578 57359948 33 12607413165822952435 57724786 102 18410294744228134785 6371380 46 18040434374151548979 9896288 288 17180244921463187944 9962374 69 18412821400500444391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.27 16.45 4.9 1.49 28.71 6.73 -0.45 -7.22 1.22 -10.31 0.58 -0.12 0.61 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 27 7 6 21 20 15 19 23 25 16 26 5 11 3 10 17 14 24 4 18 9 22 13 12 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 12 0.27 13 0.27 14 0.72 15 0.2 16 -0.18 17 -0.2 18 0.05 19 0.18 2 -0.18 20 -0.02 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.18 30 0.18 4 -0.57 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.42 7 0.59 8 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 4 acceptor 1 6 donor 1 8 acceptor 5 7 8 15 16 17 rings 6 18 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 5 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 2