21972584 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 8 7 7 7 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 21 21 20 21 5 6 17 17 18 19 17 48 7 8 22 9 10 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 15 34 35 16 36 37 16 38 39 40 41 42 43 20 44 45 21 46 47 49 50 51 52 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 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 4.2037 -0.4282 1.4355 -0.6436 -1.8529 0.4291 -2.4886 -2.469 0.1864 0.1602 -4.0072 -3.9879 0.9985 0.9708 -4.6217 0.7339 0.0892 2.2013 2.2022 3.4436 3.4448 -2.0988 1.4857 -2.0853 -2.2718 -2.2507 -2.0543 -0.8658 0.4587 -0.8931 0.4146 -4.265 -4.4371 -4.4039 -4.2455 0.7554 2.0671 0.708 2.0381 -5.7011 -4.4874 1.381 -0.3018 1.5992 2.4894 2.4907 1.6017 -0.0178 3.1957 4.0815 4.0838 3.2139 1.1722 0.1635 1.5976 2.5576 -0.0895 -1.0023 0.5027 0.506 -1.8393 -1.8131 0.3464 0.3515 -3.132 -3.1068 0.9364 -3.9392 1.4732 1.8699 1.665 0.9879 0.7922 -1.1569 -0.7513 0.0039 1.5657 1.5694 0.0107 -2.1143 -1.2573 -2.0892 -1.2134 -0.7176 0.8352 0.8442 -0.7122 -3.7372 -2.8924 -3.6941 -2.8664 0.7476 2.0252 -4.8234 -4.3006 1.6828 2.9276 2.7081 1.3344 3.3708 -0.0729 1.2671 0.9387 -0.2761 -0.006 0.0159 0.0307 0.0193 0.0085 -0.0011 1.2689 -1.2592 1.2572 -1.2706 1.2558 -1.2697 1.2341 -1.2911 -0.0106 -0.0339 0.0208 -1.183 1.2723 -1.2031 1.1448 0.0087 -0.0211 2.1589 1.4009 -1.3851 -2.1458 1.3839 2.1466 -1.3831 -2.1537 1.3247 2.1374 -2.1557 -1.347 2.1148 1.2975 -2.1782 -1.3733 -0.0192 -0.0074 -0.0498 -0.0262 -2.0794 -1.1843 1.447 2.1271 0.026 -1.3187 -2.0479 2.0218 1.0954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014F466800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.9711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18270414780157461297 107951 10 17750816500530864990 11370993 70 15626226831376920165 11578080 2 17171802445165365949 11680986 33 17904757782872990129 12553582 1 17835249939521055527 12592029 89 18335414673470524987 12644460 14 18200604583913487027 12788726 201 17546997989336854034 13083527 12 18122038937116056043 13132413 78 8357993202816509199 13140716 1 18411415133143317114 133893 2 18118980095624827352 13681431 1 18050004394004036351 14251751 93 18199184173503945383 14468879 13 15693461027117589984 15309172 13 18336547217475847377 15906896 17 17975977884052675178 16752209 62 18048588515132839746 16945 1 18408603625965346161 1813 80 17625546687851048039 18186145 218 18130227159032391889 18915476 22 18263634079306567149 19591789 44 18337393871509966571 20028762 73 17912372227687802823 20567600 347 18410008866567119439 20600515 1 16972791820048837552 20645476 183 17823420585732392652 20645477 70 18338226052083943295 20832881 197 17774458083296764264 20905425 154 17980765935316564348 21421861 104 18123196705717054617 21524375 3 18338515356205980415 22907989 373 17686632641775232167 22956985 138 18115025199492656074 23419403 2 17616871708332012434 23559900 14 17751075817058859851 2748010 2 18266477553271993726 3060560 45 18338785797316827124 4340502 62 18340498833055670523 465052 167 17532104967210599897 474 4 18410298016613081285 5845 1 17122799363778478091 59755656 215 18337955584760629245 6138700 20 18338804386753150318 633830 44 18131077068799369033 7364860 26 18270680835959044331 81228 2 17473254856768529939 81539 233 18334857199368459807 8272917 22 18262234418005058889 9925002 15 17767921533819883094 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 411.36 6.59 3.71 1.53 4.43 4.25 -0.01 -4.35 -0.01 -3 -0.09 0 0.22 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 838.211 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 6 15 8 14 7 5 2 11 12 4 9 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.56 17 0.55 18 0.37 19 0.37 2 -0.79 20 0.28 21 0.28 3 -0.79 4 -0.85 48 0.4 5 0.37 6 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 donor 4 2 3 4 17 cation 6 1 3 18 19 20 21 rings 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings 21 0 0 0 0 0 0 0 1 1