68253 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 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 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 2 5 6 9 10 16 4 6 7 5 8 17 18 11 13 12 14 19 20 21 22 23 24 15 25 15 26 27 28 29 30 31 32 33 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -1.7926 -3.2743 0.2705 0.4267 -0.9156 -1.065 1.2655 1.5702 -3.8465 -3.8611 2.5941 2.9185 0.7626 1.606 3.3412 -3.5877 -1.1761 -1.5633 -3.6446 -3.4278 -4.9337 -3.4523 -3.6571 -4.9488 3.2447 3.7122 0.1583 0.1589 1.579 2.1319 2.1325 0.6228 4.4206 -0.3826 -0.4458 0.6534 -0.8169 -1.3945 0.8673 1.7173 -1.5341 0.2132 0.2066 1.516 -0.9815 3.1445 -3.0503 0.2871 -1.4982 -2.4395 1.8255 1.2896 -0.2376 0.0819 -0.2504 1.2823 0.0764 2.3911 -1.7305 3.3438 3.3432 3.8756 -3.4175 -3.4183 -3.5239 0.4403 -0.0003 0.0009 -0.0009 -0.0005 -0.0001 -0.0009 -0.0009 0 1.2587 -1.2548 0 -0.0001 -0.0015 0.0006 0 0.0052 0.0007 -0.0016 1.2907 2.1656 1.2965 -2.163 -1.2952 -1.2794 0.0001 -0.0002 0.8904 -0.894 -0.0015 0.8899 -0.888 0.0005 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010A9D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18261950851368816645 10967382 1 18410575093411379494 10980938 120 18410291415058423722 11132069 177 18410001169964210122 11471102 20 18410288120828959925 11578080 2 17199066021651218273 116883 192 17765427652057270589 12553582 1 18123193402708420639 12654215 9 18261663814129837460 13132413 78 18271534082884196089 13140716 1 18266742578481418816 13380535 76 18336542823576675499 13380536 305 18338524165437099044 13897977 150 18337670944102526607 14144814 61 18413110567325212465 14251717 144 18411975884020494863 14790565 3 18338253651296841572 15219456 202 18187362138661372717 15442244 35 18053105025605650633 15490181 7 17689160432008324434 15490181 8 17835516403306764318 15501101 241 18260552224948400173 16945 1 18410855468733972615 17844478 74 17894916226302007421 18186145 218 18342182218857729557 19049666 15 17968375624708856555 193761 8 17906171750778788320 20201158 50 18335700524718502570 20511035 2 17754182191036932338 20588541 1 18334016103074853438 20606313 2 18410288120902806428 20645476 183 17680722715552787508 20645477 70 18337101281500759559 21501502 16 18195528082339640680 21524375 3 17974566110932303968 21639500 275 18339631352050061949 22289505 5 18263627486447748749 2255824 54 18339365274299063636 23184049 29 17760081822555629874 2334 1 17906171007300975278 23388829 49 18271808986423462457 23402539 116 18272360932955540638 23419403 2 15737040930809876432 23463225 33 18408603664978780480 23598291 2 18060419101618444767 25 1 18335139816695590942 2748010 2 18122619453464216262 3060560 45 18341325677930389982 350125 39 17904772420015559179 528886 8 18339356469900800642 53812653 166 18340486772159677688 54173680 148 17257372943020689378 633830 44 18129961081497541933 7364860 26 18413107281421971270 77492 1 17703790319068869799 81228 2 17617090304928792377 84936 182 17843964977345532209 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 5.92 2.75 0.83 4.47 0.29 0 -0.14 0.01 -2.37 0 0.81 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 654.752 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.14 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.15 17 0.15 18 0.15 2 0.14 25 0.15 26 0.15 33 0.15 5 -0.15 6 -0.15 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 3 2 9 10 hydrophobe 5 1 3 4 5 6 rings 7 3 4 7 8 11 12 15 rings 15 0 0 0 0 0 0 0 1 1