14584 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 7 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 2 2 2 2 3 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 5 10 27 4 6 7 17 5 6 8 18 5 9 19 20 21 22 8 23 24 25 26 11 12 13 28 29 14 30 15 31 32 33 34 16 35 16 36 37 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 1 1 1 2 1 1 1 1 2 1 1 1 1 2 4 6 7 17 3 1 3 5 6 8 18 3 1 4 2 5 9 19 3 1 5 1 3 4 20 3 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 1.7152 0.3906 1.9428 0.0086 1.0209 0.91 1.6893 2.7542 -1.4248 2.6538 -2.01 -2.1525 3.3549 -3.3269 -3.4694 -4.0566 -0.405 2.5491 0.1994 0.4858 1.3661 0.1959 1.9079 1.6455 3.2836 3.4964 1.0366 3.4292 2.1334 -1.4516 -1.7545 2.6384 3.9177 4.0596 -3.7841 -4.0405 -5.0824 -1.3945 1.9276 0.8837 0.4283 -0.277 1.9893 2.192 1.4671 0.0304 -2.0082 -1.0342 0.7299 -3.1973 -1.4 0.3639 -0.7011 2.635 0.6611 0.1594 -0.6514 2.9552 1.7337 3.2654 1.821 0.7059 2.1864 -2.087 -1.297 -2.3438 -1.5883 1.5799 -3.9734 -2.9018 -3.6394 -2.2293 0.9117 -0.9851 -0.2656 -0.4078 0.8076 -0.5933 0.3578 1.0327 -1.1974 -0.3635 -0.2905 0.664 -0.974 0.6708 0.0403 -0.6958 0.949 0.2657 -0.653 1.6887 -1.6421 1.243 1.2782 1.8167 -1.2346 -2.226 -0.9436 0.0014 -0.5807 0.967 1.569 -1.7236 1.2087 -0.2492 -0.8517 0.752 -1.2276 1.693 0.4814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000038F800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.9036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17986081120365016817 12202030 40 17240781600298922163 12326174 3 17749377221944220552 12553582 1 18191581943698175986 12841375 25 18263362491060124598 12932764 1 18130510850681420353 13140716 1 18269839705448163833 13533116 47 18411981408250913843 14144814 61 18131355258384034985 14178342 30 18125144194175889059 15279307 12 18197782308894445887 15279308 51 18342452608724218455 15375462 189 18342745121471402754 15442244 35 18340771429665002081 15775835 57 18129671923156505041 16945 1 18264764527019734637 1813 80 18115307765917663858 201361 129 18340778151025400993 20291156 8 18266459802393880930 20361792 2 18261668151925662254 20559304 39 18272650190212369121 20645477 70 18260816129741852223 20671657 1 18340770454496552638 20871998 22 18337384929635631970 21296965 67 18192148200854951754 21501502 16 18342741814747452773 22445834 79 18343020038391780851 2255824 54 18336830913124398700 23463225 33 18342176648348391639 23532345 88 18335140886195266685 23598291 2 18342178830318501899 23728640 28 16315248656223221114 2748010 2 18118661267528669740 3060560 45 17971754625630675180 458136 41 18117856609436850709 6992083 37 18055926389622282865 7097593 13 18343019986783828971 7364860 26 18341893025882758194 8030462 33 18200031892800164949 81228 2 17690270513492684674 83771 10 18337110047328361986 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 324.29 6.13 2.87 1.08 4.22 1.33 -0.01 3.43 0.54 -3.67 -0.16 0.1 -0.28 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.891 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 15 4 12 21 11 7 8 5 22 10 14 6 3 20 16 13 9 2 19 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 0.27 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 27 0.36 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 0.14 5 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 9 11 12 14 15 16 rings 7 2 3 4 5 6 7 8 rings 16 4 0 4 0 0 0 0 1 1