6042891 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 8 8 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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 39 17 4 5 7 18 8 12 19 6 11 9 13 20 10 21 22 9 23 24 25 26 11 27 28 14 29 30 31 15 32 33 34 35 16 17 36 37 38 1 1 2 1 1 1 1 1 1 1 1 2 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 1 1 1 3 4 5 7 18 3 1 4 3 8 12 19 3 1 6 5 9 13 20 3 1 13 6 32 15 16 17 1 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 -4.698 -3.2054 1.978 2.4791 1.0409 -0.0496 3.0983 1.301 0.4899 2.4869 1.3276 3.2773 -1.2251 0.6337 -2.4898 -2.9826 -3.4622 1.4537 3.1456 -0.3531 3.4899 3.9444 1.6803 0.6544 -0.3338 1.1351 2.1366 3.2153 3.6341 2.6655 4.153 -0.997 1.3232 -0.2276 0.2734 -3.7826 -3.3784 -2.2184 -5.3539 0.0188 -1.3283 -0.2601 -1.4524 0.6331 0.012 0.7058 -2.1687 -1.1977 2.1037 1.9307 -2.434 -0.3746 3.1314 0.0754 1.1049 -0.4999 -0.6213 -1.0847 0.732 0.4775 0.6509 -2.9777 -2.6386 -1.7409 -0.8374 2.4273 2.8297 -3.2752 -2.8383 -1.9491 -1.1156 3.7233 2.8771 3.7599 0.6864 1.9741 1.4762 -0.3487 -0.5425 -1.5972 -0.6117 0.2224 0.1616 0.9869 -1.0206 0.9033 1.7697 -0.9634 -0.0291 -0.6364 0.1373 0.5107 0.2364 1.21 -0.7373 -1.5068 1.0152 1.7503 -2.0177 -0.3232 1.5397 0.1526 2.2499 2.5828 -1.9495 -0.5891 -0.0326 -1.45 -1.0794 -0.6286 1.121 1.1329 -0.31 1.8305 0.6735 1.8938 -1.1727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005C350B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.2556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.584 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17915439628478589000 116883 192 17982456992484115276 12400797 292 18128533954174977461 12553582 1 18119251662123146266 12730499 353 18115595984061464883 13009979 54 17845384253609348955 13294875 104 17531511166311893146 13464514 151 18334304201070670996 14181834 199 18186796994085223142 14250199 8 18335704957361979541 14617773 55 18124899870967203064 15210252 30 16805321054973676573 15852999 172 17971470951693862624 16945 1 18269000954037792064 18186145 218 17749120966899284490 18219364 16 17822588208080089625 20645476 183 18129657629637284751 20645477 70 18408318887314923567 21041028 32 18120396283897764993 21524375 3 17899127493096001400 21634736 98 18192446177322808524 21639500 275 18261392294860834553 22112679 90 18129109926263772128 2255824 54 18410011065262846462 232386 152 17131822153859579031 23402539 116 18119247260361955346 23419403 2 17683758278363411352 23557571 272 18128520588242001520 23559900 14 15912778176448363564 23598291 2 18271817761305249369 238 59 18262799712741552975 25 1 18189066433039585568 2748010 2 17898878952181802218 3060560 45 18336539542268725148 3082319 5 18273220811082837045 474 4 18190462851345905549 6992083 37 17914349978269258273 7364860 26 18341604953683280776 7471813 234 18266445543012306710 74978 22 18411416220181259051 7832392 63 18267870484417946641 81228 2 16962078217133540466 9981440 41 17692804204790005120 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 6.28 2.79 1.34 6.38 1.11 -0.1 -1.48 2.64 -2.57 -0.19 0.41 -0.32 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 698.881 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 22 20 25 36 23 2 32 21 30 12 24 31 34 5 33 28 29 18 10 15 6 27 19 16 35 4 13 9 39 11 38 40 3 7 8 14 37 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.14 11 -0.28 13 -0.29 14 0.14 15 -0.12 16 0.14 17 0.71 2 -0.57 3 0.14 32 0.15 39 0.5 5 -0.28 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion 5 3 5 7 10 11 rings 6 3 4 5 6 8 9 rings 17 3 0 3 1 1 0 0 1 1