5897572 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 20 15 31 16 32 9 10 6 11 25 12 26 9 11 13 10 12 14 15 16 21 22 17 23 18 24 19 20 19 27 20 28 29 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 7 9 13 11 21 5 2 1 8 10 14 12 22 6 2 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 -6.3169 6.3752 -3.6753 3.7747 -0.6293 0.61 -2.961 2.9557 -3.9674 4.0095 -1.6824 1.7028 -3.4033 3.3311 -5.3772 5.3927 -4.6896 4.598 -5.6798 5.6324 -1.3913 1.4545 -2.6966 2.5907 -0.7643 0.7275 -5.0191 4.8773 -6.7014 6.6345 -5.8584 5.9591 -1.1002 0.9232 -1.871 1.8292 0.3649 -0.1656 0.1094 -0.0546 -0.7892 0.7598 -0.2898 0.4077 1.3696 -1.3066 -0.2905 0.1912 1.7367 -1.7397 0.8944 -0.9792 -1.2429 1.3508 2.0373 -1.9155 1.2575 -1.0402 2.681 -2.6778 1.2612 -1.3964 -1.8967 1.7251 1.059 1.0871 0.9373 1.0244 -0.8067 -0.8011 -0.219 -0.2203 0.4389 0.472 -0.2647 -0.2362 -0.7789 -0.844 0.4594 0.4569 -0.7152 -0.8086 -0.0894 -0.151 0.1692 0.2426 -1.259 -1.3504 -1.2652 -1.2996 -1.1349 -1.276 -0.0773 -0.165 1.3778 1.4478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0059FD6400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.1849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.245 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411410748719991360 10354089 29 17846780724240603416 11045977 3 18411136943694807040 11089746 13 15482383223078637314 11315181 36 17458347455329476285 11545043 162 18334858307559751473 12516196 113 18411419509604065789 12616971 3 17132109134826042869 12730499 353 18342741806548304766 13167372 99 17346323643823334816 13533116 47 16486978345856965614 13675066 3 18411136943705382925 1420 363 18407763629230944487 14341114 176 18343868809770859060 14933364 13 18411139130134133452 15042514 8 18042699476043556195 15188451 53 17894628205895578747 15348495 7 18339079392606558976 15475509 35 17677596585695935578 17844677 252 18260836989849447749 18222031 100 16660647370766851663 19433438 28 18408885126933621157 19489759 90 18113336397577657709 20645477 70 17845653647259807102 21033648 29 18201421563507199705 21623969 137 18131073727193272910 220451 1 16845851295609120566 2297311 6 18187654574410583781 2303208 19 18338245881230861807 23402539 116 15068336796180130607 23522609 53 15720539545661510741 23559900 14 18408319982146481401 239999 70 18409452466971470462 2767999 5 15410891846952578811 29717793 49 13912319062909213898 300161 21 17203320118106500606 3004659 81 17458355130309369110 3383291 50 17749961076342684307 351380 3 15791729710929651856 3545911 37 18273495680526472996 4073 2 18261115196735782890 4214541 1 18260551100126034437 5104073 3 18339643321817805208 5364581 5 18120930865550186496 5924683 9 18271522126154310135 9995097 60 18341613698194549414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 18.06 1.64 1 0.04 0.04 -0.05 0.3 -3.75 -0.11 -0.1 0.09 0 2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 808.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 5 32 26 25 11 38 4 35 3 6 24 22 2 27 23 28 29 17 36 21 20 18 30 12 8 15 19 37 33 7 34 14 9 10 13 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 0.54 11 -0.05 12 -0.05 13 -0.15 14 -0.15 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.57 5 -0.5 6 -0.5 7 0.01 8 0.01 9 0.54 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 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings 20 0 0 0 2 2 0 0 1 93