24886817 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 8 8 8 8 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 23 23 25 25 26 26 18 24 7 7 9 11 29 9 18 32 27 9 13 14 12 13 19 15 17 16 20 28 16 30 21 22 31 18 33 23 34 24 35 25 36 26 37 24 38 27 39 27 40 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 8 13 14 9 5 6 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 0.2681 -7.6808 7.5319 6.991 0.5767 -0.7759 6.7265 -1.8105 -0.6782 -4.2609 1.7227 -4.176 -3.1132 -1.7456 3.0215 -2.8778 1.6709 0.3346 -5.5508 -5.3133 3.933 3.3377 -6.6872 -6.6466 5.1604 4.5653 5.4766 -3.217 0.6923 -0.8101 -2.8378 -1.6639 2.5522 -5.5913 -5.3132 3.7026 2.6407 -7.6567 5.8452 4.778 -4.359 2.0237 1.3417 2.4063 -0.3487 -2.3014 1.5853 -0.1985 -0.9206 -0.1603 -1.1131 1.3119 -0.8715 1.2612 -0.4123 1.9834 -2.457 -3.1331 -0.8237 2.0288 -0.667 0.5044 -0.1183 1.365 -0.0052 1.1664 0.9116 -1.9464 0.6526 1.8045 3.0666 -2.7807 -3.0874 -1.9071 3.113 -1.374 0.7125 -0.602 -0.2276 1.8732 0.2078 -0.1169 -0.9751 0.8668 0.0097 0.1069 -0.0444 0 0.0378 -0.0028 0.0456 -0.0776 0.0337 -0.0744 0.0222 -0.1114 0.116 0.1479 0.0309 -0.1143 -1.0025 1.0249 -0.0054 -0.0815 -1.0247 1.0029 -0.022 0.0886 -0.0478 -0.1013 -0.1663 0.1299 0.1562 0.0863 -0.1695 -1.796 1.8333 0.019 -1.8391 1.8009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BBE2100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186240624058791785 10165383 225 18409167706175804348 10369192 42 18409446998823728685 10411042 1 17618221702996459546 10595046 47 18341046308215504647 10835480 77 18261949632268453093 10906281 52 17968675843081076385 12107183 9 18262504924426879378 12293681 160 17989209243851462570 12730499 353 18339930324607836179 12760667 363 9079123249531569890 12838862 33 18337374007254749573 13248334 5 18121499055591133546 13402501 40 18342174492544282760 13533116 47 16951121755682978394 13673619 4 11959727166615659787 14216079 64 8862947169036403120 14257110 125 18409448081340037844 14528608 73 18342173341540123831 14556957 393 15482125971659844616 14790565 3 18410015463652729613 14931854 50 17918000464411382016 14933364 13 18343586239303356733 15183329 4 15841555166995661244 15961568 22 18261112945935744573 16126227 98 18339080505346382480 16992610 120 18188224182333460676 17980427 23 17458913729287164567 18608769 82 18340770459013306555 19611394 137 17896334677906172467 20642791 178 18115036323889877973 21033648 29 18341322396818144480 21756936 100 18340479080016039118 221357 26 17489871518739200424 23559900 14 17835230157007178891 249999 5 18336543794593232186 3246875 12 18410855486198834443 3411729 13 18261390010155154402 34797466 226 17917434177368202373 3627633 1 17689436413659800730 3918712 181 18412818088574640432 4073 2 18260834774516715835 4258327 124 17969799655644850412 46194498 28 17773039661404002718 5104073 3 18190183387078125707 5486654 2 18412825802435207931 5758199 1 18412267225053919217 59682541 35 18261119599641328833 59682541 52 17203619147120874724 59755656 520 18335976554141295614 6327066 14 18410292540740639220 6697151 62 17105908658238667895 67856867 119 18190456048286617907 77188 2 17401203374591409714 7808743 9 18337386153928047834 7970288 3 9583519815423829252 8863177 126 12030633632230343597 9961470 85 18052812834570596344 9981440 41 18260554424067296835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 19.68 3.12 0.81 1.74 2.8 0.01 -17.04 1.43 0.7 -0.32 1.02 -0.13 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 11 0.07 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.14 18 0.62 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 -0.15 26 -0.15 27 0.13 28 0.15 29 0.4 3 -0.52 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 5 -0.6 6 -0.54 7 0.91 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 10 12 19 20 23 24 rings 6 15 21 22 25 26 27 rings 6 5 6 9 11 17 18 rings 6 8 10 12 13 14 16 rings 27 0 0 0 1 1 0 0 1 3