73581 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 8 8 8 8 8 8 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 2 3 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 14 18 12 20 14 19 11 31 15 41 18 19 20 10 11 14 15 12 17 18 13 16 13 24 25 26 27 19 28 21 22 23 20 29 30 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 9 10 14 11 15 2 1 10 9 17 12 18 2 1 11 4 13 9 16 2 1 12 2 13 10 24 2 1 14 1 9 3 27 2 1 15 5 19 9 28 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 0.2655 1.8683 0.0927 -1.5868 0.1609 1.9265 0.6502 3.6087 -0.3336 1.0279 -1.3297 0.8741 -0.522 -0.4707 -0.4406 -2.6807 2.3157 1.1502 0.171 2.6833 -2.4732 -3.4571 -3.5006 1.0071 -0.8857 -0.4514 -1.4891 -1.4322 2.2282 3.1349 -1.8017 -2.7085 -3.2646 -1.5874 -3.5705 -3.0204 -4.4718 -3.0204 -4.4832 -3.7006 0.0459 -0.8708 2.0995 -2.6047 1.2514 -0.7385 0.6624 -3.4337 1.0391 -0.3685 0.3027 0.8309 1.7789 1.943 -1.3812 -1.2676 0.6312 -0.1259 0.0858 -2.5573 1.0351 0.2527 -0.4956 1.9313 2.4445 2.9481 1.8959 -1.5841 -1.6482 -1.0198 -0.2759 2.1985 -0.7817 0.7639 0.6206 -0.3062 -1.4872 -0.5635 2.7622 1.7932 2.2434 -1.3835 2.4145 -0.8186 0.8051 1.5678 -2.1919 2.7511 -1.2612 -1.8467 0.185 0.5053 0.222 0.1512 -0.4455 1.3025 -1.0429 -0.4557 -0.1743 2.0037 -0.5597 -1.0478 -1.9329 0.2486 -0.3796 1.0118 -0.2019 -1.5331 1.6363 -1.2534 -0.7898 0.5373 1.5769 -2.1967 -2.5066 -2.4393 1.3216 0.12 -0.164 -0.9057 -0.8486 0.6505 -2.9102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011F6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.5575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17240769500980306033 10948715 1 17895204323685856404 11578080 2 16245557464669157889 12423570 1 14366450457344464243 12592029 89 18339377295886099391 12808571 1 18408042909621856685 13024252 1 16228308549875393056 141345 1 12026224405265044679 14181834 199 17621556611666556495 144361 1 17693360162409463025 14787075 74 16737787079679354753 14817 1 10574574975894941978 15163728 17 16807035150487916108 16945 1 18195234740479048021 17980427 23 17392434915309221284 21330990 113 17688926085481230955 21524375 3 17822293525915484620 22889148 1 17900248999035035807 23227448 37 16519372367434225916 23419403 2 17105716376161231170 2748010 2 18337116785894640037 298252 57 18335146418345271896 3060560 45 18337660992890454469 430814 3 17530961418971920476 5845 1 12891942434630648712 68419 9 17754708826904781210 81228 2 17544471311673922411 9999458 23 16081094748948466748 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.37 4.07 2.66 2.13 1.73 1.64 0.64 -2.32 -1.17 -0.45 -0.73 -1.01 0.24 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 0.06 11 0.28 12 0.28 14 0.56 15 0.34 17 0.06 18 0.66 19 0.66 2 -0.43 20 0.66 3 -0.43 31 0.4 4 -0.68 41 0.4 5 -0.68 6 -0.57 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 16 21 22 23 hydrophobe 5 1 9 10 14 18 rings 5 2 10 12 17 20 rings 5 3 9 14 15 19 rings 5 9 10 11 12 13 rings 23 6 6 0 0 0 0 0 1 6