69668863 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 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 13 14 14 14 16 16 17 17 18 20 20 20 21 21 21 18 20 19 21 8 10 13 8 31 32 10 12 10 15 15 35 36 9 22 14 23 24 12 15 16 17 25 26 27 28 29 30 18 33 19 34 19 37 38 39 40 41 42 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 1 1 1 1 1 2 1 1 1 1 1 1 8 3 4 9 22 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 -4.4737 -3.5329 3.1355 4.3995 0.9466 1.4202 -0.3229 3.6731 4.5697 1.7701 -0.8589 -0.3698 4.0932 3.848 0.0955 -2.2376 -1.295 -3.1397 -2.6676 -5.1972 -3.8561 2.8541 4.9288 5.4665 5.1049 4.1326 3.8192 3.5737 4.4991 2.9396 5.2333 3.8131 -2.6338 -0.9434 -1.1829 0.4197 -4.8108 -5.1379 -6.2456 -4.5587 -4.3318 -2.9575 -0.445 2.1103 -0.3122 1.3775 0.4948 -1.8325 -3.358 1.0528 1.4147 -0.5637 -1.0275 0.2591 -1.4064 1.3345 -2.0334 -1.2621 1.292 -0.2116 1.0668 -0.7928 2.8428 1.7804 2.4456 0.7851 -1.1109 -1.7551 -2.2489 0.3074 1.7089 1.9452 0.7953 1.1244 -2.2486 2.2996 -3.691 -4.0397 -1.7243 0.0119 -0.9409 3.6357 2.1912 3.3011 -0.2526 0.2988 0.3142 1.779 0.3099 -0.098 -0.5115 0.5328 -0.6771 0.1675 -0.1071 0.1717 0.1747 -2.0174 -0.2302 -0.2495 0.3019 -0.1143 0.1617 0.9271 -0.8816 0.515 -0.5547 -0.7146 0.4705 -0.8628 0.8201 -2.2741 -2.8141 -2.0109 1.8427 2.5733 -0.4745 0.5189 -0.0944 -0.6169 1.3528 1.6666 0.6544 -0.611 -1.6214 -1.3066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04270FFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.2475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341333309992738208 10670039 82 18261686908607189356 10906281 52 18262819418842681049 12173636 292 18412537738804741702 12236239 1 17822571707021420828 12390115 104 18129960991804362769 12403259 118 18113330895118357800 12403259 415 18342737403652808520 12596602 18 16950561133533298329 13140716 1 18194960747203433587 14787075 74 18272367611756299291 14790565 3 18342468032152654313 15042514 8 18194402423204791451 15196674 1 18411698751202836425 18186145 218 17846503642646334128 18222031 100 11674877809692931754 20510252 161 18201719548517174161 20645477 56 18272086162380360184 20715895 44 17829034417253050477 21267235 1 18411426085368028386 21524375 3 18410011018345650098 21709351 56 18262515875580315798 23227448 37 18127124410433556324 23366157 5 18044380417856164947 23559900 14 18054785079135976554 350125 39 18339364050697425978 474 4 17530971340763203284 474229 33 18411138073767539379 4990 188 17489596662180095836 5104073 3 18338514140624592073 5486654 2 18339365279195586575 633830 44 17676209044042465216 7364860 26 17910954638881090734 7808743 9 18194683894239806696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.53 10.12 2.76 1.08 0.58 0.38 0.09 -4.31 -0.64 -1.06 0.67 1.14 -0.5 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 829.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 27 15 13 9 21 12 23 22 17 5 28 10 8 25 7 26 16 19 4 3 14 24 11 2 6 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 0.72 12 0.31 13 0.37 15 0.41 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.84 31 0.36 32 0.36 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.99 5 -0.62 6 -0.62 7 -0.9 8 0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 10 cation 6 11 12 16 17 18 19 rings 6 5 6 10 11 12 15 rings 21 1 0 1 0 0 0 0 1 3