73635 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 8 8 8 8 8 8 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 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 14 15 16 16 17 18 18 20 20 22 22 22 7 12 11 15 31 17 22 19 32 21 33 8 9 23 11 24 25 13 14 11 12 15 16 17 26 20 27 18 19 28 21 19 29 21 30 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 7 1 8 9 23 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 0.4427 2.3037 4.6228 -4.38 4.5947 -5.7874 -0.1652 0.2397 -1.6677 2.5031 1.7397 1.8095 -2.345 -2.3734 3.8989 2.5135 -3.7292 4.5982 3.9073 -3.7576 -4.4354 -4.5327 0.1755 -0.2084 -0.0491 -1.8051 -1.8596 1.979 5.6849 -4.3021 5.5708 5.5472 -6.0971 -5.0806 -3.5542 -5.1029 0.6915 -2.8655 -1.6962 0.4467 2.9728 0.1333 -0.5588 -1.6653 -0.3724 -0.5675 -1.806 0.6173 -0.045 -0.5294 -0.5695 1.8103 0.1257 0.6229 1.8109 -0.3587 -0.0311 1.834 -0.8149 -2.6192 -1.4473 0.0907 -0.7846 2.7377 0.6319 -0.4822 -1.4795 2.7908 0.3173 2.3427 2.3038 1.9271 -0.1988 0.6473 0.4535 1.7299 -0.4034 -0.6465 -0.5592 0.4128 -0.5791 0.1431 0.4007 -0.1204 0.5951 -1.7717 0.2046 -0.2894 0.5768 0.0144 -0.2271 -1.79 -0.6157 2.0231 -1.5735 0.1128 1.4471 1.5288 -2.6945 -0.48 0.0611 -2.7222 0.4552 -0.3286 0.257 1.2235 2.1647 2.9514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011FA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17903347109982542154 10615611 76 18130526175024850497 10906281 52 18339369669163547636 10912923 1 18201718474569439431 11370993 144 17968949578516131625 11471102 20 18334851719375266510 11552529 35 18266465493489545923 11796584 16 15625951915431806142 12107183 9 17694789523684357235 12236239 1 18131064931490309415 12390115 104 17974302207305325780 12403259 415 17603857897294928142 12596602 18 18412830209562277307 12616971 3 18343585113963643106 12644460 14 18259698978572375146 12670546 56 18131063822961557033 12916748 109 17132114675660765663 13140716 1 18261107534851678522 13631057 29 18052248794190925447 13675066 3 17385443240968314334 14386348 63 17095523963933858079 14739800 52 17416948699392135160 14848178 96 18195521721857721824 15475509 8 18056782952842149878 15842332 3 18131056122301791655 16752209 62 16773504530350931463 17818456 19 17057534625570243714 17844677 252 18261110738348557813 1813 80 17984143652265226806 18186145 218 18408603695249267150 200 152 18341040874686243095 204376 136 18189052152267934830 20511986 3 18131057208917838129 20612939 158 18410008840849582452 20645477 70 18260536806206062294 20739085 24 18187660080569609316 21033648 144 18335692901320065468 21033648 29 17385712600037618125 21033650 10 16486713431714602242 21065201 7 15140956197541691939 22122407 14 18340216198222116513 23559900 14 15792565249694307074 268830 7 18410293601149532265 3268164 11 15985094203174754477 335352 9 18335418007198538214 341906 21 16773794758222831137 34797466 226 15267060410265579312 38570 142 18267607847505549516 474 4 18410009983136913560 5104073 3 18261391199876458874 5895379 119 16916799439502308224 6034566 193 17536889028171380812 633830 44 18342749528413836222 77492 1 18059848455125950103 8272917 22 18410289190350020678 90127 26 17749383750305060165 9981440 41 16978684630995926512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 11.66 2.22 1.36 4.4 0.31 -0.05 4.16 -0.75 -3.06 -0.49 2.26 0.19 -2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 4 11 5 7 9 3 6 2 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.09 11 0.42 12 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.53 7 0.42 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 10 11 12 rings 6 10 12 15 16 18 19 rings 6 9 13 14 17 20 21 rings 22 1 1 0 0 0 0 0 1 63