25109917 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 19 7 10 17 19 17 10 18 6 7 20 21 8 9 22 23 12 24 13 25 11 15 17 14 26 14 27 28 16 29 18 30 31 32 33 34 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 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 -0.6106 -4.6722 -3.1398 -1.1251 2.1639 3.5299 1.0209 4.0664 4.2705 -1.6841 -2.9844 5.3433 5.5473 6.0838 -3.761 -3.2212 -3.5752 -1.9104 -5.342 1.9896 2.1376 1.1959 1.0202 3.4988 3.8628 5.7608 6.1238 7.0779 -4.7863 -3.8077 -1.4424 -6.1889 -4.6636 -5.7178 -0.8261 -1.148 -1.9067 1.7604 -1.1363 -0.6308 -0.1477 -0.8336 0.0456 0.5349 0.3128 -0.3605 0.5188 0.3158 1.4195 2.6964 -1.0136 2.812 -2.413 -2.066 -1.4306 0.7673 0.1232 -1.3569 0.2123 -0.5178 1.0461 0.6847 1.3041 3.5735 3.7856 -2.366 -3.2063 -2.6173 0.6779 0.4966 -1.0445 0.354 0.5281 0.2057 0.2436 -1.0658 1.1753 0.2367 -0.1873 -1.3678 0.8733 -0.3983 -0.512 -0.4043 -0.3082 0.0295 0.4674 -0.0311 1.5866 0.8207 -0.8184 -1.8308 2.169 -2.358 1.6278 -0.6335 -0.854 -0.653 0.1301 1.157 0.7951 -0.5396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F259D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18339640032474645536 10595046 47 18260548914130131386 10670039 82 18187092720090392134 10680689 15 18412830170174335506 10912923 1 17603301531969463488 11014199 57 17410476006919369734 11056379 131 18410297990875049479 11089746 13 17676491649286664692 12166972 35 17385725841643266396 12236239 1 17748823008291765946 12390115 104 17914058590872707417 12403259 415 17917705812580132080 12596602 18 17675919919797708730 12616971 3 17095803205459016232 12633257 1 10952050052652537482 12730499 353 17846782927891401966 12788726 201 18260261962843694491 12916748 109 18409731781336927642 13073987 5 18334851702385405666 13167823 11 18263075540142757514 14251718 22 18410014355824941150 14790565 3 17621037556459248881 15961568 22 18264764532222706284 17093844 174 9439400220848021862 17349148 13 17676491657122140658 17844677 252 18342179964448324600 19377110 9 17967251970605647770 19427546 20 18259703385493683389 19489759 90 18186800270960523816 20300324 65 18335422348223752424 20645477 70 17060066909178249214 21033650 10 18118990030538343052 21315763 191 13758353380282925996 21426921 1 18409166580709860285 22393880 68 18269841917752271982 2297311 6 18341902900017872543 23402539 116 18260261945336257162 235170 7 17775288218886416804 23557571 272 18343310253415870998 23559900 14 18341038687973636448 3268164 11 18336257977219085500 329604 57 18187931732512501994 341906 21 18334007264596758416 34797466 226 18060421322306719924 46194498 28 18130795603034734676 497634 4 17704082797461630025 5104073 3 18341608158108861322 5281201 14 17989491801703152404 633830 44 17096657500192261722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.14 14.45 2.46 1.05 12.77 1.11 -0.11 -3.03 -1.3 -5.09 -0.08 1.09 -0.17 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 80 52 87 29 43 105 14 74 64 21 100 98 71 106 92 35 61 66 56 103 55 82 101 77 7 57 13 9 16 99 75 72 40 42 85 96 19 49 41 37 5 81 97 4 53 28 34 79 78 73 36 104 11 58 12 69 62 48 102 38 3 17 83 26 68 31 30 6 70 95 60 76 18 91 107 63 67 59 39 46 20 24 10 32 47 45 94 89 15 23 25 8 33 65 84 88 27 2 86 22 50 44 90 54 51 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.33 10 0.41 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.16 19 0.28 2 -0.43 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.62 5 0.14 6 -0.14 7 0.23 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 6 4 10 11 15 16 18 rings 6 6 8 9 12 13 14 rings 19 0 0 0 0 0 0 0 1 1