108107 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 17 8 7 7 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 19 19 20 21 22 16 15 16 27 11 15 14 22 17 21 15 31 32 17 33 34 21 35 36 11 12 13 23 24 18 25 19 26 16 17 20 28 20 29 30 22 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 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 5.2794 0.1552 0.5069 -1.7843 3.0699 4.2671 -0.8764 2.1182 6.3962 -4.175 -3.1342 -4.6911 -4.609 2.3747 -0.8028 0.9072 2.9328 -5.6572 -5.575 -6.0991 4.9923 4.4043 -3.3186 -3.2646 -4.3523 -4.206 1.244 -6.0649 -5.9188 -6.851 -1.7608 -0.0364 2.5949 1.1817 6.9671 6.7912 -1.9997 1.0107 -1.2314 -0.9051 -0.784 1.6759 -3.0558 2.5837 0.7377 -0.4083 -1.443 0.3871 -0.2599 0.2925 -1.7201 0.0727 1.4962 1.3472 0.7002 1.5038 0.6039 -0.6042 -1.8235 -2.2939 0.2752 -0.8788 -1.9099 1.9733 0.8226 2.2515 -3.5404 -3.6051 3.4496 2.6512 -0.0884 1.6387 -0.905 -0.1714 0.3901 0.2679 -0.359 0.2594 0.7992 0.7089 -0.1988 0.0457 0.3702 1.0608 -1.2654 0.0163 0.4809 0.0773 0.3212 0.7597 -1.5666 -0.554 -0.1168 -0.4205 1.3839 -0.3121 2.0869 -2.0622 0.5659 1.5479 -2.5895 -0.7886 0.9023 0.9464 0.9301 0.3313 -0.0692 0.0399 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A64B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18187086195703279732 10835480 77 18340484582101312280 11089746 13 17989203772047256984 12596602 18 13334741210976154957 13533116 47 17917431978487728514 13544592 145 18408046212652388246 14848160 23 12247679361671640125 15003188 100 18337100268099272989 15183329 4 18343584014457394055 1601671 61 17603865598113267325 17349148 13 13326580695345355307 17780758 139 11602816887941442927 18222031 100 14261636131820380490 19489759 90 14979961358980824259 200 152 17418379103235986587 20281389 69 18040996254351781121 20832881 197 18337392643502741586 21033648 29 18262512701758012425 21279426 13 18410016502871168070 21421861 104 17677033678285745282 221357 26 18342171137858248525 2215653 11 18271812311171280958 22289505 5 18342740736958860708 23198884 109 17989202638803346117 23402539 116 17918276445998014969 23402655 69 18343863337718825439 23559900 14 18271525385775362264 2838139 119 18273213089001027969 293599 30 18260547822828655987 29717793 49 17632583717124344846 3004659 81 18261679186662094310 335352 9 18410295796553086254 3459 83 18059017176832319687 38695281 34 18272933791446623439 5104073 3 18188205502312811162 5385378 56 18115027386268546395 59124914 9 18337110069087918529 59755656 215 18262238807050334926 59755656 520 18409731760189379059 6328613 192 18262806284443053444 633830 44 18335975454254900471 9996256 80 18410577331749198123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.88 16.47 2.32 1.03 3.31 0.55 -0.22 -5.09 -3.78 -1.09 0.49 1.28 0.04 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 13 24 38 43 12 36 37 18 22 9 16 40 42 39 33 32 35 10 47 41 31 14 26 48 21 2 29 46 25 11 5 30 3 44 19 15 27 4 28 6 20 7 45 23 8 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.14 11 0.39 12 -0.15 13 -0.15 14 0.4 15 0.56 16 0.54 17 0.41 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.41 22 0.49 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.4 32 0.4 33 0.4 34 0.4 35 0.4 36 0.4 4 -0.7 5 -0.62 6 -0.62 7 -0.85 8 -0.9 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 donor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 6 9 21 cation 6 10 12 13 18 19 20 rings 6 5 6 14 17 21 22 rings 22 0 0 0 0 0 0 0 1 54