6469944 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 8 8 7 7 7 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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 13 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 14 21 7 14 26 13 14 33 16 21 38 7 9 12 10 9 11 15 23 11 24 25 27 28 29 17 18 30 31 32 19 20 19 34 20 35 36 37 22 39 40 41 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 -0.9216 6.6654 -2.1132 0.1944 5.5624 -4.488 -3.4456 -6.0936 -5.8119 -3.7272 -5.0511 -4.2159 1.5555 -0.9392 -7.5089 4.2202 2.5375 1.8774 3.8793 3.2192 6.6557 7.9489 -6.6285 -2.9846 -5.2588 -1.9579 -3.655 -3.6526 -5.1424 -8.1519 -7.6007 -7.8811 0.0264 2.281 1.1654 4.5848 3.4721 5.7432 8.0109 8.7962 7.9995 -1.3355 1.2794 0.6814 0.7196 -0.8048 1.1881 0.2612 -0.6174 0.7488 -1.1049 -1.5442 2.6575 0.333 -0.1087 -1.0875 -0.4238 1.3098 -1.0143 0.9287 -1.3953 0.053 -0.724 1.467 -1.889 -2.6111 1.6849 2.9457 2.9446 3.2423 -0.3997 -2.0699 -1.1599 1.7226 2.3657 -1.8256 1.7462 -2.4527 -1.8061 -1.3439 -0.0326 -1.3606 0.0013 0.0008 0.0007 0.0015 -0.0013 -0.0014 0.0002 -0.0008 -0.0019 0.0012 0.0008 -0.0019 0.002 0.0011 -0.0014 0.0003 0.0023 0.0007 0.0015 -0.0001 -0.0019 -0.0037 -0.0012 0.0031 0.0036 0.0004 0.8933 -0.8961 -0.0036 -0.5612 -0.4768 1.0254 0.0018 0.0029 0 0.0017 -0.0013 -0.0026 0.8953 -0.0161 -0.8918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062B93800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.571 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339633543042695408 10299344 5 18333170561738054638 10595046 47 18408604747083744281 10968037 39 18408603669716950367 11315181 36 18333170575023980569 11524674 6 16487256599597577415 11719270 70 18343862195996574678 12091667 2 18259706688027920313 12107183 9 17687742736503027841 12166972 35 18410576214456619760 12236239 1 18410856547240171440 12516196 113 18201718457590348840 12616971 3 14189567563819186601 13073987 5 18336827490004010115 13288520 33 18410574003312463229 13533116 47 14045470999259388910 13885169 127 18410573955118588428 14123256 10 18334294279733127479 14170010 4 18409728500156090632 14251732 16 18410011056989559360 14251764 18 18408041818473180107 14251764 46 17821447967192925738 14933364 13 18413671305291549792 15183329 4 18334574629153899010 15419008 47 17632289069066895392 15716309 27 18272651263759131198 17844677 252 18411987966096184529 18681886 176 18341044194184221168 19489759 90 18187083949492977041 20281389 69 18410009944857001240 21150785 3 16443346493997058311 21236236 1 18411138009590839249 21267235 1 18411141346057384457 21315763 28 18410011031462290184 21709351 56 18335696156710395804 22224240 67 16805322215252609842 23402539 116 18411415107283582612 23522609 53 17897754014401096436 23536379 177 18409729547679354328 23559900 14 18339356491286349825 3004659 81 18333447655610948096 335352 9 18408606981352955270 34797466 226 17489314113815294364 3545911 37 18342457045103577715 4073 2 18040721419705974434 4214541 1 18410856534561348577 4325135 7 18410292523460731679 4463277 17 18411136935722154876 5104073 3 18411978022956231585 54446538 1 18408041823005868669 59755656 520 17603581958531802523 67856867 119 18262804085129589165 8209 1 18407759244264533486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 21.82 1.77 0.6 12.08 0.63 0 -2.83 -0.02 -1.74 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 5 12 4 8 6 7 2 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.15 11 -0.15 12 0.14 13 0.12 14 0.69 15 0.14 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.55 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.55 5 -0.55 6 -0.14 7 0.12 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings 22 0 0 0 0 0 0 0 1 6