4661804 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 22 22 22 23 23 24 24 7 12 9 19 6 8 9 19 22 37 7 11 14 16 25 26 10 12 17 13 27 18 15 19 15 28 29 30 31 32 20 33 21 34 21 35 36 23 38 39 24 40 41 42 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 -2.3275 -3.4531 3.8072 -1.3075 4.2385 -0.338 -0.668 -0.8635 -2.6215 -3.0578 1.0224 -3.0405 2.0133 0.3379 1.6705 -1.1701 -3.6038 -3.5621 3.4037 -4.1137 -4.095 5.6358 5.7623 6.3304 -1.4085 0.1867 1.3377 0.0943 2.4081 -0.6276 -2.2386 -0.8762 -3.6385 -3.5534 -4.5315 -4.4946 3.8539 6.1486 6.0601 5.3818 6.3994 6.7325 0.3232 -1.9946 -1.3083 -1.5714 0.8465 -0.746 0.1344 -2.9102 -1.2069 0.2057 -0.8673 0.9631 -0.1199 0.8773 0.755 -3.9406 0.7453 2.263 -0.2567 2.0429 2.8005 0.8736 1.3883 0.7031 -3.1927 -2.9788 -1.4797 1.5521 1.3311 -3.7208 -3.9638 -4.9394 0.1635 2.875 2.4594 3.8105 1.7119 1.5462 -0.1298 2.3856 1.1346 -0.2925 2.0925 -1.0802 -0.2361 -0.2658 0.5038 0.4055 1.455 -0.6682 -0.6205 -0.5724 0.0555 0.6006 0.6957 2.0989 1.7163 0.3988 -1.7457 0.5899 0.2917 -1.7501 -0.5822 0.1354 -1.2599 -2.2587 -1.5781 -0.9462 -0.7832 2.9174 2.2665 1.3243 0.6369 0.0613 -2.6637 1.4891 -2.6619 -0.5833 0.8678 0.8298 0.2462 -1.4662 -3.2512 -2.1069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047222C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.4772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18343023260081691097 105312 117 18410579478783881764 10674148 151 15984823671405429905 11370993 144 14779815006492422048 12788726 201 17970896980839257075 12969540 37 10804498929331406861 13675066 3 12540684934604071592 13690498 29 17984988352173271942 13994607 96 17676490549047471797 14114211 68 18270960121151066509 14713325 29 18334019427617398451 14848178 5 13039182589888957492 15163728 17 18264213517149093757 15183329 4 18342463617321451756 15209294 21 15502376712158303240 15463212 79 18188477051646558459 15475509 35 11740696878583680541 15575132 122 17969497117964319909 1813 80 9078533993309772875 19377110 9 8790588292439307806 20871999 31 18272927245509444209 21756936 100 17313106362740684464 22393880 68 18202280342713465064 23379529 103 15696284491210199405 23559900 14 17703785917202139258 2748010 2 16544069701118083667 2838139 119 17822010935001963076 350125 39 18341611542827718571 3759504 43 18408886226392657611 394222 165 18117546332647499835 4015057 19 16773793740695553000 5104073 3 11602803732472959180 57724786 102 17898287199740064617 59755656 520 17845674580692965907 6034566 193 18115039583817183894 7237137 82 18271806877541532332 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.06 11.51 3.05 1.97 19.88 2.52 -0.14 -8.43 7.04 -3.42 0.82 0.04 -0.77 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1011.193 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 264.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 8 2 14 5 6 15 9 3 13 4 11 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.2 10 0.09 11 -0.15 12 0.1 13 0.09 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.44 23 -0.29 24 -0.3 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.12 7 0.1 8 0.3 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 6 10 12 17 18 20 21 rings 6 6 7 11 13 14 15 rings 7 1 4 6 7 9 10 12 rings 24 0 0 0 0 0 0 0 1 2