2543 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 8 8 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 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 3 7 14 46 4 8 9 5 13 6 15 7 14 12 24 25 26 27 28 29 11 12 17 16 30 31 32 20 33 17 18 34 19 35 36 37 20 22 21 38 39 40 23 41 42 43 44 45 47 48 49 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.4682 -0.5365 -1.7631 -2.6892 -2.1184 -0.6526 0.1032 -2.3281 -1.5359 2.1673 3.6528 1.4964 -4.0867 0.0504 -2.9784 4.4003 1.4448 -4.3639 5.92 -4.9176 6.4707 -5.2505 7.9835 -3.2411 -2.5463 -1.5931 -1.0875 -2.4718 -0.8398 3.9558 3.9521 2.0506 -4.5486 -2.6142 4.1485 4.0578 1.9752 6.1763 6.3833 -5.9936 6.0553 6.1961 -6.2364 -4.8211 -5.3859 0.1321 8.4646 8.3565 8.2877 -1.9432 2.8526 -2.1528 -0.9409 0.345 0.4517 -0.7089 -3.3646 -2.5544 0.5463 0.5958 -0.6643 -1.0738 1.6614 1.4578 0.3959 1.7082 1.308 0.5192 0.043 -0.5399 2.5056 -0.4477 -3.7656 -3.0999 -4.1783 -1.7349 -2.8354 -3.3983 -0.1663 1.5545 -1.5815 -2.0492 2.4666 -0.5853 1.1436 2.6504 1.5215 0.4047 -0.0915 -0.4168 -1.5415 2.3007 3.3404 2.8144 3.5562 -0.6017 -1.2126 0.5317 -0.499 0.3238 0.1112 0.0392 -0.0694 -0.1311 -0.3486 -0.6536 1.579 -0.3376 -0.4512 -0.4697 0.1373 0.0086 -0.1226 0.8803 -0.0924 -0.0455 0.7324 0.0906 -0.2234 -0.1133 -0.3447 -0.2025 -1.6953 -0.689 2.153 2.0742 1.649 -1.1784 -0.8953 -0.6551 0.26 -0.2746 1.3023 1.6067 0.0296 0.3693 1.7195 0.16 -1.228 0.1269 0.3178 0.451 -1.1547 0.3777 0.6264 -1.0331 -0.7276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000009EF00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.646 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270667758463824930 10411042 1 17978791534862477135 10906281 52 18271542917526422324 10967382 1 18411422791691965191 11045977 3 18130782382893399592 11315181 36 18114463443908355124 11524674 6 17418371394402979590 11578080 2 13397536475969678385 12035758 1 18340499945040633259 12236239 1 17967254204722091444 12403260 363 18339076124875080741 12788726 201 18336261241821745656 12838862 33 18338499856270882957 13140716 1 18267585891031215425 13288520 33 18410575097896250940 13402501 40 18272652329496316678 13914758 101 15410624631784307730 14420673 8 18410576176355399210 14840074 17 16515681135528363842 14856354 85 16298396763637069794 14866123 147 18335983172506752203 15042514 8 18265053703363482379 15131766 46 15938682867445010687 15196674 1 18411419471355282167 15537594 2 17603579721591715458 15927050 60 18409445860669015979 16945 1 18340766070010072767 17093844 174 18341327873196533858 17492 89 18049163564151617066 1813 80 17095241398309741958 20642791 35 18193559965422655794 20681677 155 18333447647279249240 21033648 29 17774425183815330368 21236236 1 18341328972138598735 21267235 1 18336270131834251027 21279426 13 18268433425633441702 22182313 1 18129124301704233623 2297311 6 18413395337180194532 23035841 295 18259983761169470354 23366157 5 17755014542677676908 23402539 116 18343576347935613101 23559900 14 18343016705919438264 2748010 2 18267321858623413183 3004659 81 18259705614856042372 335352 9 18410573985230982157 3383291 50 18262799687025407003 34934 24 18410569565714785418 4015057 19 17987783241399762513 4073 2 18115028619435713850 5104073 3 18265060141761669715 5265222 85 18337681935720513254 5364581 5 17981308295498216120 5385378 56 18194691371803716945 559249 180 18335419062937754730 59755656 215 18342178817966402390 59755656 520 18408878512499297823 6138700 20 18410855438679751063 6328613 192 18261678155574700316 70251023 43 17763175139464487723 7226269 152 18343021068836279336 9981440 41 18410016528936741619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 14.08 2.91 0.85 28.26 1.04 -0.18 -1.98 -0.1 -4.07 -0.1 0.19 0.33 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 3 15 4 16 10 9 12 6 11 14 5 13 2 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.14 11 0.14 12 -0.15 13 -0.15 14 0.08 15 -0.15 17 -0.15 18 -0.14 2 -0.53 20 -0.15 22 0.14 3 0.42 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.14 40 0.15 46 0.45 7 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 3 8 9 hydrophobe 4 11 16 19 21 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 13 15 18 20 rings 6 6 7 10 12 14 17 rings 23 0 0 0 0 0 0 0 1 9