14536526 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 53 54 55 56 16 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 26 26 26 27 27 27 13 14 25 6 8 9 7 11 12 25 26 51 7 10 28 29 30 13 15 14 16 31 32 33 19 34 35 20 36 37 18 21 17 38 23 39 22 25 22 40 41 42 43 44 45 46 24 47 48 24 49 50 27 52 53 54 55 56 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 3 7 10 28 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 49 50 51 52 53 54 55 56 -0.703 3.9588 -0.8262 -2.2776 5.2868 -0.9955 -2.061 0.469 -1.9549 -1.3533 -1.0224 -3.2808 0.6568 -2.0073 1.6273 -3.0563 2.905 1.9443 -1.2118 -4.5924 -3.1262 3.0634 -4.1636 -4.2 4.0683 6.5246 6.328 -0.0818 -1.7482 -3.0035 -1.2454 -0.6093 -2.2977 -0.287 -0.5727 -3.5131 -2.9326 1.5822 -3.2105 2.0877 -1.7235 -1.7642 -0.2341 -4.5643 -4.898 -5.3845 -3.1729 4.0305 -5.0027 -5.0604 5.3266 7.246 6.8933 6.0325 5.6716 7.3005 3.1942 -1.4586 0.4672 -2.961 0.4419 -0.9585 -1.5348 0.9042 1.3093 -1.1007 -3.7001 -3.4767 2.1352 2.5804 0.1525 0.9352 0.5888 2.5672 -5.1758 -2.7295 3.4146 1.7959 1.7703 3.0099 -0.2266 -0.2248 -1.7197 -1.5034 -1.3525 -1.0062 -0.1947 -1.7818 -1.6196 -3.3933 -3.563 -4.5221 -3.4358 -0.7579 -0.0071 3.509 -5.6972 -5.3432 -5.659 -1.7453 -2.612 -3.2933 4.3912 2.1608 1.443 3.6599 1.4535 0.0004 0.2119 -2.2074 -1.9885 -2.1618 1.2874 -0.201 -0.2005 0.2146 -0.2363 -0.5097 0.4311 0.1763 -0.3654 -1.9872 0.3586 1.1475 0.8356 0.2403 -0.1192 -1.1661 0.2415 1.2005 0.074 1.0209 0.0674 0.9051 -1.3386 -0.7185 -0.0707 -0.5712 -0.7163 -0.3092 1.4702 0.31 -2.5939 -2.4277 -2.1838 -0.389 1.3498 0.9188 2.1873 -0.7092 -1.6562 1.7268 0.8887 -0.8571 -0.0369 1.4991 -0.0246 1.5271 0.5453 1.2369 -1.9461 -0.8444 -0.1776 0.2201 -1.5045 0.2184 -1.5504 -0.9694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DDCF4E00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 111.8601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 17983024353949666262 10764073 3 18200335293917172731 107951 10 18339079272490153015 10906281 52 17845665733377210548 10940486 97 18260837011936130036 1100329 8 17904755588313591603 11135609 12 18339077228507953704 11756154 5 18411416219727689280 12107183 9 18127431135776591771 12549972 3 18059277855746182560 12553582 1 17688865762760211637 12643181 29 18264770966225737862 12645989 146 18197217173446820919 12788726 201 18115583893143373890 13140716 1 18272093832981415616 13540713 4 18270669991509948992 13690498 29 18266757942254851950 13941206 138 18192995919882340986 14251757 5 18409730660054869378 14790565 3 18050852113601716144 14866123 147 18411141312009448043 15230672 131 18117279160634862806 15322534 239 18268990873876616702 15927050 60 18267864974275793983 16719943 64 18267018367322745610 17627616 140 17761777260637120010 19958102 18 18192427468735301148 20739085 24 17040910443967211937 21267235 1 18059850628474984125 221490 88 18270118041352582496 22182313 1 18128525158304092776 22849339 104 18339095825647565774 23466295 7 18338244850475426296 23559900 14 18059558184362718304 3380486 145 17559100197812305409 3383291 50 18341323405724404754 340366 18 18187089429713589452 3737641 26 17906178699940869368 3759504 43 18335980861618602813 4058900 60 17976823082293496989 4073 2 18411694392945063856 4409770 3 18335138709290581591 484989 97 18336541707860696029 5104073 3 18343862230540377912 513202 73 18188221990993077051 5309563 4 17329696030060859050 57527585 103 18057350355769483733 58260988 521 18189920651059720473 59755656 520 18188769440388206821 6138700 20 17913203166250962932 70251023 43 17769634718690150175 7097593 13 17330562454457384363 9709674 26 18199172048658346088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 538.68 10.72 5.83 1.25 18.92 5.5 0.18 1.91 2.45 -7.46 -1.77 -0.74 -0.15 2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1124.156 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 307.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 8 11 1 4 5 10 9 12 2 6 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 38 0.15 39 0.15 4 -0.81 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings 27 1 0 1 0 0 0 0 1 2