338733 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 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 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 40 3 4 17 18 5 19 20 6 21 22 9 10 23 7 24 25 8 26 27 11 28 29 30 31 32 33 34 35 12 13 14 36 15 37 16 38 16 39 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 1 1 1 2 1 2 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 6.4636 -3.7189 -4.7675 -2.2998 -6.2167 -1.2501 0.1679 1.2166 -6.4777 -6.5354 2.6183 3.2419 3.2618 4.5391 4.559 5.1978 -3.8414 -3.8323 -4.6351 -4.5988 -2.1577 -2.1636 -6.8826 -1.4039 -1.3738 0.296 0.3125 1.0725 1.0843 -6.1663 -5.9581 -7.5483 -7.6029 -6.3047 -5.9848 2.7366 2.772 5.0254 5.0667 6.7488 0.053 0.0076 0.1031 0.0358 0.0072 -0.027 -0.0321 -0.0614 -1.2831 1.216 -0.031 1.19 -1.2246 1.2181 -1.1965 0.0249 -0.9207 0.8402 1.0425 -0.7068 0.9515 -0.8111 0.029 -0.9306 0.8331 -0.9016 0.859 0.7907 -0.9583 -2.1582 -1.3028 -1.3873 1.2307 2.1532 1.1993 2.1245 -2.1806 2.1761 -2.1292 0.9791 0.9219 -0.0706 1.0417 0.5024 0.5295 -0.6085 -0.0348 -1.1487 -0.2491 -0.3538 -0.5953 -0.3866 -0.304 0.1253 0.208 0.4226 -0.638 -0.7731 1.593 1.7628 1.0892 1.1859 1.401 -1.2109 -1.2777 0.6223 0.5892 -1.8257 -1.7676 0.3307 -1.212 -0.4579 -0.601 0.1635 -1.2994 -0.6132 -0.466 0.2884 0.438 1.0059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00052B2D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.9411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18202565081912689416 10688039 33 18334013874003534732 11287383 113 18343304781986257803 11724838 91 17917425466720851750 12091667 2 18259705601902217833 12236239 1 18343302561398657455 12596602 18 18202003213943211907 12714333 28 15052015662693982312 12730499 353 12751243614166872428 12916748 109 14979965756610714547 13167372 99 18200599094602800753 13533116 47 18335984173297026402 13964095 4 12612745814086440735 14123238 8 16272211873342450195 14123256 10 15913326893117581597 1420 363 16950285104938738555 14251718 22 13039185901308326501 14251732 16 18130786810830250803 14251764 18 18040154033008858532 14251764 46 16487256560573261326 15183329 4 12612746922219508791 15348495 7 17822583814571275361 15475509 35 16516226476632785112 17834072 33 18202565107545375679 17834072 8 14851603297923264755 17834076 25 15339120134511995862 19489759 90 17676488342024852461 22224240 67 18334571374360122250 23035841 295 11097857397971957017 23081809 10 17822301197248977173 23218964 4 14201397192574738347 23402539 116 18333168371716093197 23536379 177 18408886222545628241 23559900 14 15358272596676870317 26918003 58 18259707808608189777 2767999 5 17346878940456153601 28498 318 15068613873353124363 29717793 49 12757149061350193994 300161 21 17846213358617800887 3472631 163 15913038872452703368 351380 3 13912324603095129617 42788 4 18408888438717123813 4325135 7 14908177547839233041 5374978 207 18413390930032130304 59755656 215 15213292011129187891 7062679 117 13758065304268620101 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 19.34 1.18 0.92 16.16 0.02 0 -0.17 3.5 -0.18 -0.09 0.01 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 636.046 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 18 14 3 9 12 13 5 15 6 10 2 4 16 7 17 11 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 3 5 9 10 hydrophobe 6 11 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 2