2059132 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 16 22 17 23 5 6 7 26 8 9 10 11 27 28 12 29 30 31 32 33 34 35 36 37 38 39 13 14 13 15 16 40 17 41 18 19 20 42 21 43 24 44 25 45 24 46 25 47 48 49 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 6 13 14 16 40 1 1 12 7 13 15 41 17 2 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 1.5977 -3.0853 4.3028 -0.7912 -1.6738 -1.4518 0.5802 -3.0385 -1.8845 -0.9977 -0.6019 1.4666 0.8879 -1.1336 2.7864 -2.5692 3.7225 -3.2744 3.9418 -4.6292 4.8352 -4.405 5.165 -5.2129 5.4628 -0.6468 -2.4308 -1.609 0.5008 1.0877 -3.6653 -3.6119 -2.9236 -0.9625 -2.4105 -2.5198 -0.6863 -1.6897 -0.1251 -0.5028 3.2508 -2.8096 3.4471 -5.2289 5.0419 -4.812 5.6275 -6.267 6.1626 1.2591 1.8345 0.3234 -2.0669 -3.3081 -0.8632 -2.3121 -3.0429 -3.6474 -4.4985 0.3702 -1.105 0.2683 1.589 -1.2068 1.8913 -0.0807 2.2034 0.4738 2.4821 1.5366 2.1111 1.3584 2.4371 1.9934 -1.8328 -0.6776 -1.0356 -2.5414 -3.1554 -2.3597 -3.9735 -2.6342 -3.9025 -2.8694 -4.5401 -4.2391 -5.3457 -4.8719 2.4701 -2.1863 2.2356 0.1101 2.7335 2.0082 2.0621 1.6771 2.6503 2.8204 -0.5298 1.2142 -1.0536 0.2776 0.1524 -0.4 -0.3574 0.8096 -1.3327 0.8526 -0.3033 -0.2591 -0.3797 -0.1258 -0.0413 -0.0263 0.0904 -1.1676 1.3322 -1.0244 1.4078 1.3142 -0.9409 0.2368 0.2541 1.3432 0.0464 -1.47 -1.425 0.1216 0.2278 0.8995 1.8197 -1.8611 -1.8917 -1.4112 1.8706 0.9308 0.3075 -0.0337 0.0445 -2.1472 2.2266 -1.8939 2.3638 2.3188 -1.8692 0.372 0.2892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001F6B7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3134 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18190721189211934938 10090160 65 18267017254936810933 10411042 1 17689437508628281551 10493431 412 18410294687844875181 1100329 8 18193833743886349178 11115154 58 17698418251876088415 12107183 9 18190162509421603786 12293681 4 17825959396567484747 12390115 104 18342186565227495960 12553582 1 18048601722389708286 12788726 201 18265879440611666035 13052359 8 18408601483072051587 13140716 1 18265896856582491691 13540713 4 18201449112202623438 13726171 33 18268716194034528344 138480 1 17184186146156267503 13911987 19 18335137545054375413 13955234 65 17832427501798847779 14028597 1 17532076366897288875 140371 6 18118407486396036934 14178342 30 18335131042784332458 14787075 74 18059003995957665441 14790565 3 18338798910078984485 15806764 133 17631184159324343976 17138139 8 17913170336058951727 204376 136 18337954476616771237 20642791 13 18340483486388760455 21033648 29 18337377237165595296 21041028 32 17903363941510501299 21049683 118 18265871636449562747 21236236 1 18412544344369367231 21521721 280 18342178826540772569 21796203 349 17115257784076568299 22224240 67 18340494383491027633 23557571 272 18270976759706606758 23558518 356 17899417768587743700 23559900 14 17026576759362560469 23845131 108 18335984160733721931 283562 15 18193267718456716866 3178227 256 17977113357431071418 350125 39 18266465484561682473 4058900 60 18123198909019836417 4340502 62 18339927004983043193 469060 322 17240480338634796919 5104073 3 18336531816656677888 53917941 68 18338502102142581717 59755656 520 18408879608206334814 621550 34 17972604277873843605 633830 44 17842844326194329157 653340 110 18339359780972757627 7399639 24 18043532699356004413 7808743 9 18336548304714756268 9658208 31 18341339924500206916 9777508 108 18411697728995280488 9862522 239 18410018745213329411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 10.91 5.01 1.22 8.06 5.6 -0.12 -12.13 -1.13 -6.42 -0.33 -0.07 -0.2 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.728 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 11 12 10 7 13 9 6 4 8 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 11 -0.12 12 -0.12 13 0.54 14 -0.18 15 -0.18 16 0.34 17 0.34 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 0.16 24 -0.15 25 -0.15 3 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 6 0.14 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 4 5 8 9 10 hydrophobe 6 2 16 18 20 22 24 rings 6 3 17 19 21 23 25 rings 6 4 6 7 11 12 13 rings 25 0 0 0 2 2 0 0 1 1