68830066 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 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 7 13 9 21 11 22 6 15 6 7 8 10 12 9 25 11 11 26 15 27 14 16 17 19 28 18 29 20 30 20 31 23 32 33 34 35 36 37 38 39 24 40 41 42 43 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 19 14 32 23 24 40 3 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 1.1278 -3.6009 -5.221 -1.4088 -1.1104 -1.9254 0.2733 -1.6836 -3.0612 -3.3 -3.8701 0.8087 2.103 3.4582 -0.0682 1.7104 4.4209 2.6731 3.8936 4.0283 -3.7383 -5.9818 5.0349 5.4375 -1.0625 -3.9493 1.8718 0.2923 0.6599 5.4852 2.3675 3.2221 4.7774 -4.1867 -4.3943 -2.7587 -7.0373 -5.6855 -5.8555 5.7214 5.5435 4.705 6.4004 -0.0564 -1.7521 -0.0668 2.3785 0.5089 1.3683 0.7314 -0.5361 -0.7347 1.1469 0.1081 1.7716 -0.7433 -0.5355 2.5591 -1.6564 -1.2409 -2.3619 0.4123 -2.1541 -3.0132 0.6272 1.1348 2.1044 -1.2031 1.7972 1.9827 3.3887 -1.8408 -1.1203 -3.0756 0.5445 -2.7072 -3.7174 -2.9261 -3.3965 0.3817 0.3135 1.709 1.0522 3.1053 2.1568 1.8091 -0.6805 -1.4331 0.0688 1.5176 0.0267 0.7929 0.0344 -0.7177 -0.7074 0.7846 0.0445 0.7804 0.02 -0.2366 1.4983 0.9985 0.4853 1.7206 -1.2534 1.464 -0.7801 -0.9181 -1.2232 -2.2866 -1.3121 1.369 0.8032 2.0977 1.2057 0.3014 2.4801 -2.0989 2.0231 -1.4863 0.0918 -0.4772 -0.7721 -1.9241 -0.8089 -0.3849 -1.8572 -3.0981 -2.7143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A437200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967819370820550076 10366900 7 16630248034822853007 10906281 52 18059027086007433361 11135609 187 18115875277200830604 11370993 144 14117801314561147167 11578080 2 18119218758679638156 11582403 64 15359365562974667580 11725454 13 15430868981651051388 12236239 1 18336266751715964614 12553582 1 18130784551619489295 12616971 3 18186799149942761674 12788726 201 18272094851004436617 13009979 54 18051969230674654010 13140716 1 18059565941104627635 13631057 29 17972887135202535534 13726171 33 17988382411155386648 14787075 74 18266465484941165836 15375462 189 18409726240248763291 15537594 2 18411708715875311283 15806764 133 15554165861879481752 15842332 3 18265624178220594568 17138139 8 18193552500790256726 17349148 13 17632567246120060173 18222031 100 17418087720086352069 19319366 153 18333728022618446010 200 152 18115021896735709578 20511986 3 18262506009929809592 20645477 70 17095525054955817290 23366157 5 18195796595416788841 23557571 272 17346324739192949592 23559900 14 17632574997992944393 23569914 2 16374336780942085845 238078 22 18272377515591934367 25147074 1 18338243644080414816 3004659 81 18335978667080322326 312423 11 18266750090970056458 335352 9 18060139852231514669 3411729 13 17487596732144561472 474 4 18041011661011479756 48014 12 16024819906153579172 495365 180 15357694180883741752 5104073 3 17916862552034764371 6034566 193 16664617836805669500 6823239 73 17418093243630371392 7097593 13 17763176943624701754 8863177 126 18192715764410884091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 11.81 2.86 1.68 1.98 0.7 -0.08 0.28 -5.42 -1.11 0.65 -1.25 -0.42 -3.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.222 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 25 29 20 19 7 11 21 8 6 10 31 30 22 14 27 9 15 26 5 24 13 2 18 32 28 23 16 17 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.17 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.03 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 -0.15 21 0.28 22 0.28 23 -0.29 24 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 40 0.15 6 0.31 7 0.08 8 -0.15 9 0.08 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 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 6 13 14 16 17 18 20 rings 6 4 5 6 7 12 15 rings 6 5 6 8 9 10 11 rings 24 0 0 0 1 0 1 0 1 1