3745 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 8 8 8 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 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 5 9 6 7 11 5 10 11 8 15 16 22 8 12 23 13 14 12 24 13 25 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 0.5897 -4.1246 0.4004 -0.7625 -0.6259 -4.3764 -3.0202 -1.7559 1.7299 -2.0265 0.4458 -3.1549 1.7288 2.9825 -4.3461 -5.7151 4.1722 2.9836 5.3554 4.1669 5.3527 -3.6119 -1.64 -2.1508 -4.1392 2.6204 -4.5394 -3.3747 -5.0954 -5.945 -5.7087 -6.5246 4.212 2.0759 6.278 4.1656 6.2738 0.3292 0.664 -3.7023 -1.6811 -0.3064 1.7029 -0.1052 0.4842 -0.43 -2.2751 -2.4911 -1.4818 -1.7597 0.352 3.0463 1.4505 -0.2349 1.6824 0.5037 2.421 1.8316 1.7164 1.5535 -3.3447 -1.9423 -2.3491 3.8694 3.2148 3.0801 2.2292 0.4812 1.4125 -1.2592 2.1645 0.0469 3.4545 2.407 0.166 0.6167 -0.3908 -0.0077 0.1779 -0.3282 0.4117 0.3884 -0.0483 0.0152 -0.2257 0.2255 -0.233 -0.0362 0.3847 -1.0049 0.4021 -0.463 0.4138 -0.4513 -0.0129 -1.117 0.5422 -0.1276 0.243 -0.4127 -0.31 0.8602 1.1833 -1.7384 -1.515 -0.2678 0.763 -0.8176 0.7599 -0.7851 -0.003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EA100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.5829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18408885157072089297 10411042 1 17402894917280065230 10498660 4 18341620334029940752 12107183 9 18262788576561592946 12173636 292 18267865167089990334 12390115 104 18270137793057623441 12403259 118 18187925144243881024 12422481 6 17385723564894232205 12769317 202 18268700637113906953 13103583 49 11386370284192831461 13540713 4 18265071171143564635 13785724 45 17904195933085714650 14123255 352 18408040714830368725 14123255 52 18411139129843710213 14508225 48 17480008040371010391 14767858 380 18271508872158989365 14790565 3 18337676411907598492 14848178 96 18340768143936269673 15042514 8 17906460178970902683 15188451 53 14779844801387592721 15196674 1 18410857693943899810 17834072 32 18410013238600921548 18222031 100 11025799850629933017 20157964 124 18337948970864258917 20554085 129 17916281914593518098 20715895 44 18337669702820684945 21033648 29 18270391810651698872 21279426 13 18343032068991037142 22182313 1 18197804200242884023 23227448 37 18411138069292802061 23402539 116 18272365416954002220 23559900 14 18130234783353528142 2838139 119 18261664892525682325 335352 9 18410575051231996150 350125 39 18267871764613184185 394222 165 18263077738796709571 4214541 1 18337673121946520216 474 4 18410573942407565059 5104073 3 18260830392911063354 53917941 68 18200578310934042134 59755656 215 18341055095528649686 6327066 14 18335133194262748501 6328613 192 18261401100483327788 633830 44 18343021060319918590 7064713 232 18408322220109519868 7808743 9 18410855503083363168 9981440 41 18408887351827206723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 11.85 3.43 0.75 0.73 1.01 0.04 -11.3 0.41 -1.33 0.41 -0.27 -0.13 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.731 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 14 3 12 10 9 11 13 7 5 6 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.16 10 -0.15 11 0.47 12 -0.15 13 -0.14 14 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.09 5 0.08 6 0.28 7 0.08 8 -0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 6 15 16 hydrophobe 6 1 4 5 9 11 13 rings 6 14 17 18 19 20 21 rings 6 4 5 7 8 10 12 rings 21 0 0 0 0 0 0 0 1 1