2793327 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 12 16 20 12 15 41 5 6 10 25 8 26 27 9 28 29 8 9 12 30 31 32 33 34 11 35 36 13 37 38 14 39 40 42 43 44 16 17 18 19 45 21 46 21 47 22 48 49 50 23 51 52 24 53 54 55 56 57 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 2 2 1 1 1 1 2 1 1 1 1 1 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -0.2967 -3.4124 -1.3909 3.8973 3.2987 2.9091 0.9702 1.9501 1.5598 5.2203 6.0419 -0.3026 7.3501 8.1611 -2.7487 -3.733 -3.0988 -5.0673 -4.4331 -3.7324 -5.4172 -2.7122 -3.0046 -2.0088 4.0864 3.1717 3.9862 3.3022 2.7562 0.7601 2.1166 1.5308 0.8693 1.6823 5.8096 5.0406 6.2624 5.4787 7.9486 7.1378 -1.217 9.0932 8.4167 7.6037 -2.3986 -5.8467 -4.7073 -4.7386 -3.7191 -6.4564 -1.706 -2.7099 -2.967 -4.0171 -0.9873 -2.2358 -2.0467 2.8423 -0.995 0.8881 0.7245 1.5553 -0.3521 1.0834 2.1578 0.2502 0.0922 -0.3441 1.7228 -1.0051 -1.474 1.1452 0.1983 2.36 0.4663 2.6279 -2.1746 1.6811 -3.2536 -4.5546 -5.6425 1.4096 0.9271 2.3636 -0.894 -1.0927 0.4242 2.9047 2.6992 -0.5562 0.8704 0.8212 -0.759 0.5242 -1.0552 -0.298 -1.8646 -0.0216 -1.941 -0.634 -2.2102 3.144 -0.2575 3.5736 -2.5028 -1.9787 1.8907 -2.8925 -3.4263 -4.3828 -4.9005 -5.3412 -6.5646 -5.8622 0.4439 -0.8325 -0.278 -0.2378 -1.3808 0.2308 -0.5213 -0.993 0.617 -0.6664 0.543 -0.058 0.1095 1.3068 0.0266 -0.2568 0.6162 0.0493 0.9222 -0.0983 0.6387 -0.4321 0.3099 -0.0591 0.6004 -2.2717 -1.6578 1.0972 -0.5647 -1.3744 -0.2057 -1.85 0.8932 1.5148 -1.2374 -1.3347 1.176 1.1562 -0.4766 -0.537 -0.7 0.9737 1.9606 1.8948 0.8663 -0.1731 1.3807 -0.3829 0.9817 0.8752 -0.1845 -1.5157 1.3919 0.0712 0.1942 0.4849 -1.1309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A9F6F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.2755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16845280624133033096 10050765 1 18267024037143832396 12236239 1 18334019375903899228 12616971 3 17967258598178528700 13862211 1 17894913976282710064 14844126 61 18338519741779365011 14866123 147 18339647840973382347 15250474 111 18335701688944894278 15320294 125 18333449824406149239 15348495 7 18130781283439748760 15728490 83 18117846713928205683 16719943 64 18412547591781822559 17492 89 18122062275957572023 20771845 38 18340212899845424019 21315763 191 18407760348366456654 23035841 295 18408886200923488416 23522609 53 17971224489708287860 23559900 14 18270110344154445017 3383291 50 18412547635116851339 397830 11 17774145921189940656 4073 2 18341612638165815274 484985 159 18336825394477142863 5104073 3 18201726205569238200 5309563 4 17331970924510346351 5364581 5 17844511392170651824 5385378 56 17980775844529543353 5486654 36 18335144245339584257 559249 180 18335139765536129245 6441014 3 17978227493502566186 9953998 17 18201991106878615432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 477.19 16.82 5.22 0.99 32.43 10.35 0.02 3.98 -4.54 -8.85 -0.19 0.75 -0.24 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 960.562 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 75 2 74 19 36 60 57 15 62 47 73 44 63 8 71 61 13 21 55 72 52 43 12 37 40 76 16 56 7 53 30 46 20 48 69 67 17 35 39 28 33 66 32 68 45 58 27 11 42 38 70 14 65 9 3 31 22 59 64 41 24 6 23 10 49 50 34 54 5 51 18 29 25 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.57 12 0.57 15 0.12 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 -0.15 3 -0.55 41 0.37 45 0.15 46 0.15 47 0.15 50 0.15 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 donor 6 15 16 17 18 19 21 rings 6 4 5 6 7 8 9 rings 24 0 0 0 0 0 0 0 1 2