60188709 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 52 53 54 55 56 57 58 59 60 8 8 8 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 30 30 30 13 17 53 29 30 7 10 13 8 14 20 7 8 9 31 11 32 17 33 10 34 35 36 37 14 19 13 15 16 38 21 18 39 40 18 41 42 43 44 45 46 22 47 48 49 50 23 51 23 24 52 25 26 27 54 28 55 29 56 29 57 58 59 60 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 7 9 8 31 2 1 7 4 6 11 32 1 1 8 5 17 6 33 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 52 53 54 55 56 57 58 59 60 -0.1648 -5.0184 6.6337 -1.7698 -3.0756 -3.5378 -2.084 -4.0007 -3.5595 -2.6559 -1.1681 -0.9275 -0.9067 -1.6985 0.1574 -0.3561 -4.1662 0.163 0.228 -3.619 -0.7764 1.1065 0.6041 2.535 3.3735 3.0741 4.7508 4.4515 5.2898 7.1177 -4.1927 -2.0085 -4.9825 -3.1469 -4.569 -2.072 -3.2384 -1.9239 1.1086 -0.1479 -1.0818 0.4381 -4.6431 -3.2133 -0.5506 1.139 0.6134 -4.7114 -3.364 -3.2463 -1.116 1.2417 -5.1185 2.9966 2.4643 5.3988 4.8044 8.2059 6.7345 6.9155 -2.296 2.9285 0.8198 -1.7114 2.1176 -0.1895 -0.3796 1.2627 -0.8491 -2.0588 0.7231 -4.0524 -2.6155 1.9114 -5.0243 -4.2767 1.8014 -5.6378 0.5708 3.3121 2.8711 1.5439 2.6923 1.3571 2.4628 0.0707 2.2822 -0.11 0.9957 -0.5223 -0.7878 -0.4003 1.293 -0.1907 -1.1327 -2.261 -2.9457 -4.504 -4.5532 -5.7008 -4.3479 -3.5773 1.0555 2.0963 -6.4597 -5.9478 -0.3051 3.2687 4.21 3.4154 3.7955 3.47 3.2525 3.4807 -0.8178 3.1466 -1.1353 -0.4755 -1.1042 -1.005 -1.6476 -1.5717 -0.2673 -0.0873 0.5539 -0.1842 -0.6332 -0.1944 1.2049 1.0213 -0.1108 -0.1552 -0.7089 0.4567 -0.6642 1.2602 -1.6193 0.7517 -0.2309 1.1899 0.9297 0.2355 0.823 0.1072 -0.0346 0.1238 -0.1602 -0.0017 -0.1437 -0.2423 -0.8347 -1.7273 0.2979 1.9778 1.5182 1.9222 0.7538 -0.2778 -0.9383 -1.4669 2.0742 1.5461 -2.2636 -2.0708 0.8802 1.1329 -0.7353 1.2611 0.6165 2.2148 1.3915 1.2342 -2.483 -0.0834 0.2645 -0.2773 0.0261 -0.3538 -1.0874 0.7199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396682500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.4451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17979075982420715393 10462674 296 16761694960032051454 107951 10 17749387053482752347 10940486 97 18189058758249916300 11014199 57 17544759388100107242 11135609 187 18266730299656021405 11285246 1 17765392768876322687 11756154 67 17833560363342008635 12107183 9 17331421160101756195 12788726 201 18120920965587272059 13140716 1 18268442238821871809 13540713 5 17626939782627880737 13690498 29 17834414675855698422 138480 1 17546447782467055898 13941206 138 18408603638998246418 14251757 5 18266743665551437970 14659021 117 17831568044409262002 14725015 67 18342175622273103859 14790565 3 18339930324718644968 14844126 61 18192993948819965546 14866123 147 18340490091964390251 15042514 8 18049728713323518347 15439362 3 17975974255101027525 15927050 60 18270123392733964719 16628084 112 18265324178723824079 16719943 64 18411419505900117586 16728300 4 18040981939263247003 167882 2 18048588223633966621 17627616 140 17905616501665058902 17859628 97 18411135805581403187 19958102 18 18336254747398540924 20642791 35 17696768657256415687 20771845 165 17752763524547832381 20771845 38 18412272739365413763 20775438 99 16688748921527092903 20775530 9 17400075773898026066 21033648 29 18340473560719787497 21133410 171 17116293923800085850 21133410 52 15391745356232968492 21133665 82 18342462487940693118 21360443 120 18265618688862246701 23366157 5 17976828575471467101 23559900 14 18270955847580434216 23569943 247 14547360631474937132 3298306 158 18338511941823031407 3383291 50 18340199803651439435 340366 18 18187651327294606164 3737641 26 17113833336407147602 3882209 13 16976703303159971174 4015057 19 17202753933969528304 4058900 60 18265056838225287540 4073 2 18340204215727233152 4409770 3 18264203780901267055 44802255 64 17967808336733121348 4616759 239 17773034375037772520 5085150 59 18339626872494325746 5104073 3 18343303682834119624 5265222 85 18335707169085956276 5309563 4 16970270124781181902 5385378 56 18195534697185687513 559249 180 18408038494812415648 613672 6 17042867561706073538 70251023 43 17120280855191849182 9981440 41 18409732829171603283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.82 11.03 6.61 1.16 19.87 11.15 0.13 -8.11 1.83 -3.85 -1.02 -1.26 0.01 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 5 3 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.3 11 -0.14 12 0.05 13 0.58 14 0.1 17 0.28 19 -0.15 2 -0.68 20 0.37 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 47 0.15 5 -0.84 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 8 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 4 12 15 16 18 rings 5 4 6 7 9 10 rings 6 11 14 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 8 11 14 rings 30 3 3 0 0 0 0 0 1 1