56926785 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 12 21 28 17 23 10 15 42 12 14 19 17 18 61 23 24 68 10 11 13 38 12 39 16 40 41 43 44 45 17 20 46 21 47 48 49 50 51 22 23 52 53 54 55 56 57 58 59 60 26 62 63 25 64 65 27 66 67 29 30 28 31 32 35 69 36 70 33 71 34 72 34 73 74 37 75 37 76 77 2 1 1 2 2 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 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 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 10 13 11 38 2 1 10 5 9 12 39 1 1 14 6 17 20 46 1 1 18 7 23 22 52 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 -3.081 0.9566 -0.4955 1.0299 -2.4671 -2.8685 -0.1759 2.9454 -4.8326 -3.5608 -5.3065 -3.1609 -5.9432 -2.4371 -1.3084 -6.5655 -0.9405 1.2757 -2.9629 -3.2825 -0.1441 2.019 1.7014 3.6224 3.0905 2.0168 3.2619 2.1776 0.9885 3.0434 4.5444 2.3934 4.7492 3.6751 0.9868 3.0417 2.0134 -4.6453 -3.7635 -4.542 -5.4826 -2.767 -6.226 -5.6554 -6.8402 -2.5392 -0.9637 -1.5637 -7.4485 -6.4633 -6.7537 1.5152 -2.418 -2.5307 -4.0191 -3.1607 -2.9943 -4.3452 0.1077 -0.4068 -0.6631 1.637 3.0659 4.689 3.4984 2.04 3.6229 3.4244 0.1846 3.8488 5.3936 1.5831 5.7453 3.8333 0.1866 3.8406 2.0122 -0.837 2.8408 -2.8805 -0.121 2.0008 -0.7985 -1.5659 0.1487 1.4184 1.2629 2.8795 -0.2164 0.5408 -2.2114 2.1691 3.0685 -2.2507 -1.4303 -0.0842 -3.0587 2.8045 -2.7483 -0.3965 1.1012 2.5289 -3.5655 3.102 3.2386 -4.4769 -3.4113 3.4942 3.7678 4.016 4.1527 -5.2342 -4.1684 -5.08 1.0693 1.6745 3.5141 3.2756 2.9248 0.8732 -0.5128 0.5594 -2.653 1.2093 2.7927 2.6562 2.6012 4.1367 -0.9976 -0.6125 0.9142 -0.0043 -2.7615 -4.1133 -2.9778 2.1897 3.8215 -1.1066 -3.3505 -2.558 1.0513 0.768 2.5674 3.1791 -0.134 -4.6116 -2.7025 3.3941 3.8981 4.3163 4.562 -5.9445 -4.0479 -5.6696 -1.2264 0.1929 2.4173 2.5603 -0.8349 1.084 0.5248 1.2789 -1.023 -0.1847 -1.1005 -0.1594 -0.4424 1.1301 0.0379 -1.9348 1.4609 0.529 2.3591 2.078 -0.7172 0.7075 1.569 2.1419 2.0014 -0.5567 0.6093 -0.2821 -0.7965 -1.4883 0.1918 -1.5597 -1.0838 -1.957 -1.9679 -2.6597 -2.8995 -2.0486 0.8061 -1.5584 -0.0929 -1.1328 0.5626 -0.3762 -1.069 0.1311 0.4346 0.9037 -1.4384 -2.9192 -2.0876 -0.4526 3.1456 2.2794 2.631 3.1245 2.008 1.8265 -1.5903 -1.0314 -0.2385 1.5374 0.9815 1.8983 3.1785 2.3117 2.7079 0.4289 -0.0782 -1.3144 0.8637 -2.2705 -1.3949 -2.9508 -2.1542 -3.3854 -3.8116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A24100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18197480854653151122 11093857 51 18341888589450514852 11285246 1 17185613321018371326 11477941 20 16823063122866450916 11513181 2 18268708484282524622 12160290 23 17405988934805812410 12788726 201 17327189745040532806 14040222 75 16820200535537116109 14114206 34 17328886299908673595 15297060 5 18270401710541046064 15664445 248 18118675522440735441 15775530 1 18335153011368459299 15968369 153 17035573397203927256 15968369 26 18335978692560008877 16988056 13 18195522584818451476 20775438 99 18339342112284443343 21987440 362 18260832622353193532 23559900 14 18265895761724053357 26353 1 17910123412796747010 4066623 53 17762048844562663118 4394409 98 18126315093441575070 44880168 125 17550981481921173348 5081480 168 18126587638126254667 6608658 132 17471571504513903470 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.04 10.46 8.72 2.75 14.93 5.18 0.19 -11.37 -4.38 -10.72 -6.5 -0.9 1.96 4.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1485.057 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 20 3 15 17 16 7 21 10 18 6 12 13 5 11 19 14 4 9 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.33 12 0.57 14 0.36 15 0.27 17 0.57 18 0.36 19 0.3 2 -0.36 21 0.28 22 0.14 23 0.57 24 0.3 25 0.14 26 -0.14 27 -0.14 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 42 0.36 5 -0.9 6 -0.66 61 0.37 68 0.37 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 26 29 30 35 36 37 rings 6 27 28 31 32 33 34 rings 37 4 4 0 0 0 0 0 1 18