21494912 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 7 9 16 34 16 5 12 16 17 10 11 7 8 18 19 20 21 15 22 23 13 14 13 24 14 25 26 27 28 29 30 31 32 33 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 12 16 17 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 2.2536 -5.3692 -3.6072 -3.2055 -1.7651 4.5074 3.1017 5.4715 0.9296 -1.1676 -1.0152 -3.4571 0.1797 0.3322 6.8639 -4.0527 -3.616 4.4742 4.8648 3.1104 2.7678 5.1011 5.5289 -1.7369 -1.4637 -2.8385 -4.5042 -3.2242 0.6401 0.8728 7.2781 7.5383 6.8453 -5.8926 -0.7749 0.464 0.5759 -0.1593 -0.3222 -0.1662 0.3395 0.9819 -0.6256 -1.5806 0.7845 0.7864 -1.7324 0.633 0.4706 0.3254 -1.1429 -0.854 -0.7614 0.9827 0.9219 1.5815 1.6444 -2.4534 1.7722 0.5005 0.7532 1.8268 -2.7149 1.5147 -0.109 1.3095 -0.168 0.7794 -0.632 -0.1791 -1.5998 0.6946 0.3449 -0.0996 -0.3914 0.1849 -0.3098 0.4153 -0.053 1.8868 0.088 -0.3804 0.5181 -0.4874 0.9616 0.7549 -0.9491 -1.279 0.4773 1.0245 -0.6866 0.7235 -0.1189 2.7448 2.2067 1.6335 0.1448 -0.7116 -0.3131 0.7166 1.4071 -0.9464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0147FC8000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.6925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18336263539344099942 10968037 39 9871746901993796736 11089746 13 17632573877765752264 11132069 177 18334864921877920150 11287383 113 13901901233317383162 11401426 45 18409166614684269087 11543360 7 16056879134722548246 12119455 92 18130787867402911310 12236239 1 17775568607135986013 124424 183 16732986435845257605 12507557 5 18333736844296200721 12596602 18 16515689983203327952 12714333 28 17131832071181392112 13403585 85 16732978734942866980 13533116 47 18271240522629111306 13583140 156 17095525114557858305 13675066 3 17385729101523495498 13740256 8 10663807602999577293 1420 363 10303814294011259236 14251718 22 14549017697927693604 14350574 20 10159696902453805986 15048467 5 16343708711865250945 17834072 33 15913326901390959612 17834076 25 18273214205286005196 19026448 5 16916791716987436191 19489759 90 16732980929491553205 200 152 16917349242507711526 20281389 69 18261108595829919548 20300324 65 16917072144092106817 204376 136 18408609170958341166 20645477 56 18260829315348986086 20871999 31 15339119009826637443 2297311 6 9223238472568641810 23035841 295 12967132717679481588 23402539 116 18410568517932481270 23402655 69 17274826805078948929 23559900 14 18267608878619428310 26918003 58 16153428354922941072 2767999 5 18201717367011449536 351380 3 8142088645968916200 3545911 37 18408042914481222390 366044 4 18409449189099105106 4463277 17 9727636107042159334 5104073 3 17896324610545138889 69474 34 18260264192142775756 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 12.85 1.25 1.09 17.01 0.45 -0.16 -4.81 -1.08 -0.04 -0.16 -1.24 -0.25 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 628.695 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 52 51 7 3 30 49 40 29 46 47 37 26 34 17 8 18 21 27 53 12 31 35 20 10 11 19 41 15 45 4 22 54 42 14 38 28 24 50 33 43 48 13 23 2 44 39 9 5 16 32 6 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 -0.15 13 -0.15 14 -0.15 16 0.66 2 -0.65 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 34 0.5 4 0.2 5 -0.14 7 0.28 9 0.08 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 7 1 1 acceptor 1 12 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 6 5 9 10 11 13 14 rings 16 1 0 1 0 0 0 0 1 1