213043 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 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 45 46 26 47 48 9 10 11 27 10 28 29 30 31 12 32 14 33 15 17 15 34 16 18 19 20 21 35 36 20 37 22 24 39 40 41 38 42 43 44 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 11 1 8 12 32 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 38 39 40 41 42 43 44 45 46 47 48 -2.9801 -3.0364 -0.8057 4.4793 3.4649 3.7168 5.2158 -3.1731 -4.5672 -3.9196 -2.9199 -1.6899 -1.8328 -0.6219 -0.6583 0.464 -1.8878 1.7519 0.4096 -0.7656 2.7022 3.6307 -3.529 2.6475 -0.439 4.3436 -2.3707 -4.7078 -5.3622 -4.283 -3.6252 -3.7597 -1.6923 0.2008 2.2322 1.5879 1.2658 1.9686 -2.7447 -3.9327 -4.3448 -1.1073 0.598 -0.5272 4.401 3.576 5.8937 5.1529 -0.294 2.269 3.8816 -0.098 -2.2486 1.8147 -2.0049 -2.4056 -2.4478 -3.6947 -1.7178 -2.2178 0.4369 -1.4503 -0.0741 0.7535 1.7663 0.269 2.079 2.5851 -0.3231 0.4261 1.6363 -1.6585 4.1392 -1.4217 -2.2755 -2.367 -2.0057 -4.0911 -4.4512 -1.9213 -3.2449 -1.8641 1.0868 -0.4503 2.7387 -2.3444 1.1028 2.4137 0.9544 3.6133 3.8382 5.214 2.3233 2.1396 -1.425 -2.9957 0.359 -0.4666 -0.225 -0.8257 -0.4345 0.351 -1.9774 -0.7328 -1.2554 -0.7283 0.583 1.2955 0.4975 1.5219 1.0558 1.1773 0.0711 1.7646 0.743 0.1912 0.7462 0.083 -1.645 0.4622 -1.579 -1.0326 -1.4486 -2.3264 -0.6678 0.2118 -1.4456 1.261 1.65 2.0831 2.3168 2.5756 0.8469 0.9494 -2.1937 -2.3004 -1.3888 -2.2678 -1.7587 -1.7592 -0.1973 1.2983 -2.4523 -2.1665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003403300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 113.7957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18114742638115325120 10764073 3 16898265912490415427 10906281 52 17900535988955840329 11477941 20 18191332484150833124 11578080 2 17632002130822757744 116883 192 18266727160102785363 12160290 23 18190452766873361209 12553582 1 18262235641912723795 13583140 156 15912760721522068347 13690498 29 18267608835348183622 14790565 3 18123467168904708881 14863182 85 17478039927135913137 14955137 171 18262821639172260921 15210252 30 17895467132734607844 15475509 8 18412546514251199479 15664445 248 18191857044969182672 17357779 13 18265888232446189443 1813 80 18267021837666799011 20775438 99 17836600332714622237 20871999 31 18334851740665389211 21285901 2 18120354708819729775 21344244 181 18057587812438794303 21401589 2 11458423557087705183 21475661 188 11242508039077676010 22182313 1 18127952278079743385 22393880 68 18338243661545315310 22620623 9 18412266112193237291 22907989 373 18337962177261050700 23379529 103 18131080303152447054 23557571 272 18336822078519407680 23559900 14 18340483371015233808 23566358 2 18117821412554887269 26353 1 18187922953768336357 2748010 2 18262780974079342169 4280585 95 18264476463937556730 4394409 98 16680654862115818350 44062 13 18197786509631235966 46194498 28 17829876991278799935 484985 159 17272032873309009034 6913067 236 18198896101836704850 9709674 26 18410016563327485250 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.54 8.76 4.68 1.6 4.89 2.91 -0.23 -7.94 -4.96 -3.21 -2.1 0.36 -0.26 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1083.545 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 31 25 41 46 7 27 42 19 17 36 40 37 13 23 33 20 32 4 35 12 11 34 28 3 6 39 44 15 5 8 22 9 24 45 16 43 26 30 2 21 14 29 38 18 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 -0.2 11 0.51 12 -0.29 13 0.08 14 -0.18 15 0.03 16 -0.14 17 0.08 18 0.29 19 -0.15 2 -0.36 20 0.08 21 -0.14 22 0.41 23 0.28 24 0.16 25 0.28 26 0.72 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 31 0.1 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.62 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.62 6 -0.9 7 -0.9 8 -0.19 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 4 4 5 7 26 cation 6 1 11 12 13 14 15 rings 6 13 15 16 17 19 20 rings 6 4 5 21 22 24 26 rings 26 1 0 1 0 0 0 0 1 9