10212 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 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 15 15 16 16 18 18 19 19 19 20 20 20 6 13 5 14 8 17 17 6 7 8 10 11 9 10 12 21 14 22 15 23 16 24 25 26 17 27 18 28 19 20 29 30 31 32 33 34 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 -0.9434 1.1273 -0.1742 -0.6886 1.3273 0.3511 2.66 0.793 2.1148 3.0673 3.2969 2.4733 -1.8283 2.3251 1.5515 -3.2032 0.1477 -4.3306 -5.6298 -4.4372 4.1026 4.3365 3.5003 -1.7967 -1.4856 2.3255 1.8155 -3.2674 -6.0191 -6.3731 -5.5201 -4.8373 -3.4849 -5.117 -0.8666 -2.8863 1.7731 4.0049 -1.5421 -0.5629 -1.2763 0.7542 1.0826 0.0641 -2.543 2.4856 -1.0667 -3.4831 3.4382 -1.3609 3.1199 -0.6488 -1.1093 0.6234 0.297 -2.745 2.7446 -0.1941 -1.9306 -4.5621 4.4852 -2.2697 -0.3484 -1.2848 -2.0399 1.4246 0.9765 0.4819 0.6089 0.2525 0.3268 0.3412 0.1482 0.3156 -0.1522 0.162 -0.1385 -0.3003 -0.2331 -0.2763 -0.4918 0.0197 -0.1181 0.0205 0.1987 -0.1662 0.4407 -0.9583 -0.5345 -0.4491 -0.5093 -1.1492 -1.0747 0.0682 -0.2202 0.6181 1.125 -0.344 1.0075 -0.3275 -1.3578 -1.8052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027E400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.3554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266460906111142914 10693767 8 18130797780230031958 10967382 1 18410857706707326466 1100329 8 18194399116438182442 11265709 11 18338232640216161114 11578080 2 17559087909752285560 116883 192 18125158225675919367 12553582 1 18266756691828881962 12730499 353 18191877940465307427 12788726 201 18047191852014079426 13009979 54 17845949415829663035 13052359 8 17400355650961701327 13140716 1 18193830673142526994 138480 1 18410855455917895869 14178000 15 18411697656070532939 14178342 30 17840845684379587043 14790565 3 18193844966578092060 14866123 147 16824175218574603659 15042514 8 17545883728765087922 15081414 286 18412831282539112536 15442244 35 18340771425501838625 16087824 20 17834115239289877789 18785283 64 18189619530374771273 19591789 44 17689722286476306771 20645477 70 18335980956398137347 21041028 32 18338510824846723687 21478907 32 17978228262174137155 21524375 3 17612296859438725906 221357 26 18335974278193081709 221490 88 18335703819295775381 22289505 5 18335975403078835365 2255824 54 18340768259742085543 23419403 2 17680106821748491702 25 1 18192428799468274052 25147074 1 17537451613495939722 266924 87 18410017607068237884 3060560 45 18268149932159310286 3091708 16 9214036646359023816 3886686 26 17119421020399121008 474 4 18195809798077041787 5281201 14 18407477756751262775 54173680 148 17762336916540353958 6438718 38 17339824293353037973 6443956 14 18408887321577357614 7164475 11 18050289167853487430 7364860 26 18338233872665663399 81228 2 18121776123671708274 8272917 22 18340212993748816455 84936 182 17985266523940089737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 7.7 4.71 0.72 14.25 2.68 0.05 -3.58 0.74 -4.22 -0.28 0.27 0.02 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 846.19 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 21 3 17 9 26 11 8 16 22 7 12 18 14 25 10 23 15 20 24 4 6 13 19 28 1 2 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 0.42 14 -0.01 15 -0.14 16 -0.29 17 0.71 18 -0.28 19 0.14 2 -0.28 20 0.14 21 0.15 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.23 4 -0.57 5 0.14 6 0.08 8 0.08 9 0.03 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 acceptor 1 4 acceptor 3 18 19 20 hydrophobe 5 2 5 7 11 14 rings 6 3 8 9 12 15 17 rings 6 5 6 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 1