18768024 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 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 9 6 9 27 23 24 5 7 10 8 9 7 11 26 12 13 14 15 16 17 18 28 19 29 23 30 24 31 20 32 21 33 22 34 22 35 25 36 25 37 38 39 40 41 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 -0.0849 1.6225 -2.9817 -0.2511 -0.7081 2.0711 1.1833 -2.1449 0.2884 -1.1958 3.5253 -2.8199 -2.8274 -1.6379 -1.6457 4.1152 4.3113 -4.1774 -4.1849 5.4911 5.6872 -4.8599 -2.5227 -2.5301 6.277 1.5071 2.317 -2.3014 -2.3148 -1.309 -1.3229 3.5204 3.8683 -4.703 -4.7163 5.9507 6.2993 -5.9168 -2.8976 -2.9109 7.3484 -3.1861 -1.6546 3.6799 0.3921 -0.8835 -0.3549 0.6503 -1.2223 -2.0149 1.5315 -0.1124 -1.4295 -1.336 2.0203 2.1155 0.6473 -0.6431 -1.7503 -1.6569 0.8762 -0.4142 -1.864 3.0865 3.1775 0.3455 1.6866 -2.3957 -1.3457 -1.1787 1.5909 1.7618 1.0653 -1.2347 -1.9116 -1.7454 1.4667 -0.8266 -2.1138 3.5047 3.6677 0.5237 0.1298 0.0751 -0.1517 -0.013 0.0353 0.027 -0.0196 0.0441 0.0838 -0.0609 0.0133 -1.1589 1.2553 -1.2852 1.1181 1.0235 -1.0094 -1.1507 1.2635 1.0111 -1.022 0.0605 -1.2764 1.0193 -0.0117 -0.0689 0.1093 -2.111 2.2012 -2.226 2.0919 1.8321 -1.807 -2.0873 2.2064 1.7982 -1.8188 0.0668 -2.2049 1.9092 -0.0215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E609800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6532 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18410293593092100535 10670039 82 18261969496354482236 10930396 42 17905293541715171456 11101153 10 18189626110661133148 11578080 2 17914916252374158075 11646440 116 18338244889668637539 12236239 1 17095516327867121130 12390115 104 18341344292603584488 12403259 415 18131067143799439024 12788726 201 18335129895569278419 12930653 34 18337955588749595846 13073987 5 18409160001421155026 13140716 1 18048318044210481810 13911987 19 18115875272441503495 13965767 371 17411385011821101203 14028597 1 17458340819705192649 140371 6 18188221995040188790 14142880 1 18261106331754329637 14294032 229 18117004290853630373 14955137 171 18121790688439123955 15131766 46 15480963865199600888 15849732 13 17988364875489413695 16087824 20 18338516336772560877 16752209 62 18335975424400911530 17349148 13 17749112209798545598 17357779 13 18339911714793623837 17844677 252 18413109477020957384 17980427 23 17458638799719053540 1813 80 18269854158134297927 20510252 161 18342454850628484392 20600515 1 18126586719182672795 21033648 29 18131337614864378280 21236236 1 18410294687976451604 21641784 216 18187939394713443221 21756936 100 17345199882805151960 22122407 14 15502380028200013382 22182313 1 18200323121542240126 22393880 68 18268714918381163934 23175994 123 18188209939662769583 23402539 116 18341610468416390847 23419403 2 17416666111855487641 23557571 272 18343027683597182796 23558518 356 18114753615909445539 23559900 14 18197218273026149520 23569914 152 17405970874014756550 23569914 2 16054030201563942288 25147074 1 18116141178420001346 266924 87 18337665326470426711 283562 15 18409727365836279779 3027735 51 18409730634280109371 350125 39 18410860988068213072 376196 1 16451497994402612589 460360 51 18264204708677974434 469060 322 18188223056155385721 497634 4 17131839801790410578 5104073 3 18337102368580763842 5171179 24 17915724569963392529 59755656 215 18342740706234940782 59755656 520 17843697572755230641 7226269 152 18188768469641487634 7237137 82 18410296912738168180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 11.49 3.58 1.25 16.99 2.73 -0.04 -2.05 -0.06 -5.65 -0.1 -0.49 0.24 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.03 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.54 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.03 40 0.15 41 0.15 5 -0.01 6 0.08 7 -0.15 8 0.03 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 11 16 17 20 21 25 rings 6 2 4 5 6 7 9 rings 6 3 10 14 15 23 24 rings 6 8 12 13 18 19 22 rings 25 0 0 0 0 0 0 0 1 2