31316 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 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 21 21 24 24 25 25 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 5 16 16 22 61 23 62 6 7 8 10 12 11 13 9 17 16 24 20 25 21 26 14 33 15 34 18 22 19 23 27 35 29 30 36 31 32 37 22 38 23 39 28 40 41 42 43 44 45 46 28 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.2999 0.3009 4.6549 -4.4952 0.0341 1.2717 -1.1783 -0.1908 -0.1195 1.1728 -1.0607 2.5173 -2.4202 3.6557 -3.5364 0.1746 -0.4167 4.9765 -4.8537 2.3112 -2.1769 3.5527 -3.4148 -0.2826 -0.1454 0.2541 -0.5877 -0.5234 5.4011 5.0087 -5.3533 -4.8303 2.6145 -2.5508 -0.4471 5.761 -5.6376 2.2311 -2.0913 -0.2197 -0.6217 0.0289 -0.8475 0.8578 0.0812 0.8174 -0.7647 -0.6551 4.732 6.4127 5.403 4.729 6.0155 4.3224 -5.3971 -6.3603 -4.7047 -4.1553 -5.8308 -4.5032 4.3907 -4.992 -0.8136 -2.7822 2.2731 3.0487 -0.3519 0.3619 0.5735 -1.671 -2.7042 1.2371 1.8206 0.13 0.1592 0.7685 0.9854 -2.1626 -1.9625 0.5063 0.5225 1.8756 2.6469 1.6413 2.2293 -4.0347 1.5035 2.289 -3.2973 -4.3272 -0.9696 0.9516 -0.7531 0.306 -0.5548 -0.8076 -1.2098 1.0831 1.2638 2.5586 3.6194 -4.8273 2.3881 1.7543 0.6821 2.7782 3.0575 1.5197 -3.541 -5.3588 -1.6336 -1.1085 -1.2964 2.0069 0.8329 0.3666 -0.6076 -1.0124 -1.6134 -0.5062 0.0527 1.2155 2.836 3.053 1.6578 2.8698 -1.7537 0.8362 0.2836 -0.2745 0.4383 -0.3953 0.521 -1.3597 1.0584 0.3147 -0.0499 -0.1772 0.0807 1.8332 -1.7345 0.4682 -0.4489 -1.8517 1.1892 -1.2606 0.7003 0.1758 -2.0091 1.5897 -2.1163 -1.1655 0.3575 1.9417 0.2539 -1.9732 1.1517 -0.5218 -2.5086 -0.037 -0.2655 -2.6941 1.6679 0.9128 -1.5764 -3.0647 -2.0624 0.8228 2.3555 2.1201 -3.1604 -1.4799 0.9153 0.7545 -0.6884 2.0351 2.3567 2.5634 1.3391 -0.0909 0.0567 -2.2637 -2.3406 -2.4895 -2.5014 0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.3919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15070004673525320101 11115154 58 17474945910375220767 11421498 54 18272094847179168961 11488393 25 17830162520240492022 11578080 2 17198272457443801928 11828532 37 17478305988187896599 121448 382 18060140946667258189 12156800 1 16555893590933042142 12422481 6 17898559891745849904 12553582 1 17620766411136821374 12788726 201 18048606111787970126 13149001 5 17914615209700909889 133893 2 18045230336286111401 13583140 156 17024327415922665072 15131766 46 15143235696459222596 15420108 30 18194110824746797833 15849732 13 18113332020858108406 17349148 13 18335431152949322876 20197701 30 18409158900838570320 20511986 3 18042676385898380996 20567600 347 18340497677087014303 21033650 10 17630636494806471348 21524375 3 18335422365398359777 22149856 69 18054819233934558729 23559900 14 17553761764333025347 23569917 315 18408887325947204107 23598288 3 18118983605093370338 3383291 50 18271804571925848802 3493558 16 17482836667098127738 38695281 34 18341047407025700967 394222 165 18260546676045858971 4017518 198 18272375222987695862 404807 14 16191735078358982454 404807 78 17898833903056513583 4409770 3 18124900080913977479 6669772 16 17985527077951766480 9981440 41 18340492179644888011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.07 9.15 4.39 2.17 1.85 4.56 0.03 -5.9 0.24 -1.71 0.06 0.7 0.29 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.63 17 -0.15 18 0.14 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 47 0.15 48 0.15 5 0.71 6 -0.14 61 0.45 62 0.45 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 donor 1 4 donor 3 18 29 30 hydrophobe 3 19 31 32 hydrophobe 5 1 5 8 9 16 rings 6 6 10 12 14 20 22 rings 6 7 11 13 15 21 23 rings 6 8 9 17 24 27 28 rings 32 0 0 0 0 0 0 0 1 44