49826135 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 35 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 21 22 22 23 24 24 24 16 9 17 24 20 36 6 9 10 8 25 8 9 11 18 14 15 12 26 13 16 17 27 21 28 22 29 19 20 30 31 20 32 23 33 23 34 35 37 38 39 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 7 8 9 11 12 26 3 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 -1.9316 1.9995 -4.8757 -6.1453 2.5107 1.7166 0.2869 0.3785 1.6868 3.8889 -0.7775 -2.1823 -2.8768 4.5739 4.5954 -2.8194 -4.2086 -0.6344 -4.1511 -4.8457 5.9656 5.9871 6.6722 -4.8136 2.0773 -0.6495 -2.3902 4.1145 4.1056 -0.4119 -1.6833 -4.6529 6.5007 6.538 7.7557 -6.4182 -3.7786 -5.2437 -5.3958 -3.0414 -1.223 1.6974 -0.0354 0.1419 0.7511 -0.3172 0.5387 -0.5564 0.2108 -0.8501 -0.6728 0.4142 -0.4505 0.9425 -1.5429 0.6311 1.0215 -1.3258 -0.2389 -0.3803 1.0127 0.3511 2.9217 1.365 -1.4784 1.0992 -1.038 1.4717 1.6586 0.8453 -2.0005 -0.8946 1.582 0.4058 -0.7333 3.2697 2.7976 3.6727 -1.196 1.721 1.1484 -0.6136 -0.1459 -1.104 0.2527 -0.9112 0.7497 -0.0828 0.8581 0.449 0.9795 0.9366 -1.0374 -0.4359 0.6257 -1.6393 -0.79 -0.2592 1.0013 -0.9726 0.0467 0.419 -1.8196 1.737 1.671 1.7172 -1.8484 -2.4923 -1.4726 -1.4802 1.7945 -1.7157 0.0971 -1.2336 0.3418 -0.5798 0.9599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8495700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14490476426120944964 10906281 52 17822308876698111270 11089746 13 18410291423780480592 11315181 36 18410293652651956448 12107183 9 17833265324815606842 12236239 1 18261108591139144531 12616971 3 17894625977007882194 13533116 47 17274830104110198582 13583140 156 16988560242768117654 14251764 18 18113622296138503173 14573314 32 17704079481831351278 14790565 3 17894917338735661884 14840074 17 17894348891097553238 15183329 4 18410577284087313254 17844677 252 18059575857783226664 17980427 23 18187938252795629981 18785283 64 14708076404075946590 19489759 90 17775005704189951431 200 152 17967243222163505534 20511986 3 18261098673700994584 20567600 75 17132122346435336038 21033648 29 15195278695014950058 21236236 1 17603858966763338669 21267235 1 17168142305287278346 21623969 137 16370729218697147098 23081809 10 18260547844714747738 23175994 123 16008467642389462591 23198884 109 18272089409264950407 23402539 116 18201718457268452332 23522609 53 17969525787071337812 23536379 177 18272371966900467274 23559900 14 17632007666951134002 23569914 152 13752207981682854632 23569914 2 17268296822966442528 34797466 226 17488753392654415868 5104073 3 17313669377572355000 5283173 99 17632021857533726985 542803 24 18408042918259101674 6327066 14 18193554468418359621 6328613 192 18334017224336111652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.28 15.35 2.09 1.36 12.07 0.33 0.05 -4.9 -0.32 -3.8 0.38 0.56 0.03 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.4 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 6 5 7 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 0.12 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.08 18 -0.3 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.16 6 -0.52 7 0.01 8 0.1 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 8 9 rings 6 10 14 15 21 22 23 rings 6 12 13 16 17 19 20 rings 24 0 0 0 1 0 1 0 1 5