25237207 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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 25 25 26 26 27 28 28 29 22 25 15 9 10 5 15 39 23 27 29 8 9 13 11 15 14 11 12 30 16 17 18 31 19 32 20 33 21 34 19 35 36 22 37 22 38 24 40 26 27 41 42 43 28 44 45 29 46 47 1 1 2 1 2 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 -1 4 23 24 40 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 5.867 -1.6695 2.8588 -1.9636 -3.2573 -7.1566 0.7027 0.1847 2.0638 2.3198 1.0014 3.2358 -0.0982 2.5779 -1.2085 2.9779 4.3784 0.4421 1.7818 3.8625 5.2631 5.0052 -3.8475 -5.2564 7.0157 -6.0121 -5.8699 -7.3394 -7.8596 0.6185 -1.1522 3.6244 2.0959 4.5936 -0.1802 2.2115 3.6569 6.1303 -1.5776 -3.3226 7.59 7.6672 6.7364 -5.5912 -5.3339 -7.9475 -8.8894 -3.9588 1.7013 1.5553 0.2448 0.0107 -2.5372 2.5647 1.312 2.642 0.3648 0.1904 -0.7507 3.7193 3.8866 1.118 -1.8352 -0.7439 4.9514 5.0348 -2.9129 -1.8216 -2.9059 -0.841 -1.2257 -3.8871 -0.6823 -2.1408 -1.0653 -1.9877 -0.786 3.6918 3.9785 -1.858 0.0915 5.8412 5.9919 -3.7546 -1.7521 -0.2332 -1.3228 -4.806 -3.0514 -3.8618 0.0401 -2.6006 -0.655 -2.3193 0.1593 -1.7567 0.3575 0.0186 -0.3062 0.9906 -0.0165 -0.3716 0.3462 0.0081 -0.361 0.0458 -0.017 0.699 -0.7625 0.8844 -0.7542 0.3401 0.6985 0.9229 -0.7156 0.123 0.468 0.2733 -0.6841 -0.7597 1.1136 -0.9186 -0.0251 -0.6437 -0.2786 0.9839 1.5203 -1.4165 0.3416 0.9792 1.5786 -1.3634 0.8275 1.3142 -0.5268 -0.4066 -1.7429 -1.4534 1.9383 -1.7166 -0.1061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018116D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410573955156291253 10319688 140 18337956804599952044 10411042 1 18339923719206103910 10951579 204 17024002945109140567 11227688 84 18124580994946294079 11297750 10 18333723603123394589 114674 6 18115582785025558450 117089 54 18196943162659423902 12107183 9 18270694065286764649 12293681 160 12252193939330683854 12342043 65 18260263071255960237 131258 43 18339935823036030548 13248334 5 18267867374994097048 13533116 47 18338801242694268369 13540713 4 18263906813466635621 1361 4 17980196711086934303 13631057 29 18189618233849049002 13692115 27 18201728301381006540 13782708 43 18186513315938190767 13785724 45 18341899562833447797 13911852 28 18411418388849502263 13955234 65 18197496444377068113 14068700 675 18131073701523507979 15351339 4 17677606458570767362 15400415 2 17474387354336639009 15927050 60 17908986852417092230 16096371 109 17914043463549368737 16990366 60 18334570239935453186 16992752 21 18268158565718873606 17492 89 18411981386496340185 20165401 70 18341611590305552407 20505436 4 17414157137594777349 20775438 99 18047740787552809747 21033650 10 16153699874666665501 21049683 271 18335989757092361796 21130935 74 18193846062664853195 21133410 32 16300394576955855522 2132832 1 18131360708829734505 21344244 78 18130213952087143865 21703447 108 18337945787966932441 21716022 299 18261410944173753020 22033318 11 17986699059528073121 22311459 1 18267865180234108280 22899556 105 18267322975784487262 23559900 14 18337387249287178683 23845131 108 17475228484377995777 244849 19 18116407376482968285 24893989 43 17700138991003732175 249999 5 18196650911260880137 255183 451 18341897376805864270 3178227 256 18194395817719313120 32027 91 18409164454928181507 3421961 26 18410572933053632569 3627633 1 18194683666163675164 4073 2 17974570509849272803 4144715 1 18115026441929479577 437815 12 18335701620394176903 46194498 28 17603862359702950804 465052 167 18342460330875450566 5309563 4 18339359656545410274 636775 8 18268437824646304566 6695519 79 17188151513609489209 6697151 62 18195782173153524661 70251023 43 18408605851011925296 77188 2 18411699872532939012 7970288 3 18339078181653543902 86090 222 17604146034140838435 8863177 126 18334293201923280695 9658208 31 17243824954518104885 9962374 69 18270952566035230135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 18.42 6.71 1.01 31.53 6.8 0.08 -30.95 0.63 -10.34 -1.46 0.44 -0.15 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 9 24 25 14 13 15 7 22 10 19 4 6 20 3 12 23 8 16 5 2 18 21 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.31 11 -0.15 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.3 24 0.09 25 0.28 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.37 40 0.06 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.51 6 -0.62 8 0.09 9 0.31 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 17 20 21 22 rings 6 3 7 8 9 10 11 rings 6 6 24 26 27 28 29 rings 6 7 9 13 14 18 19 rings 29 0 0 0 1 1 0 0 1 2