69094653 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 8 4 8 26 13 20 5 6 23 7 24 25 10 11 27 28 29 9 12 14 15 30 16 31 13 17 19 20 32 18 33 18 34 21 35 36 22 37 38 22 39 40 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 4 2 5 6 23 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 0.1011 0.8787 -4.095 2.2791 3.011 2.9326 2.3669 -0.1278 -1.4978 3.9444 2.5223 -2.3113 -3.6212 -1.9833 4.5457 3.1236 -1.8494 4.1353 -4.4288 -3.2778 -2.6786 -3.9699 2.3267 4.0577 3.0263 0.6226 1.3567 2.9612 2.3109 4.2743 1.7483 -1.3844 5.3339 2.8067 -0.8421 4.6041 -5.4444 -3.7118 -2.3175 -4.6235 0.436 1.2329 1.0896 1.2635 2.415 -0.0743 3.7699 0.8158 0.8662 -0.5462 -0.8337 -0.2711 -0.1117 2.1054 -1.7779 -2.0653 -1.5401 -2.5374 -1.2419 2.1623 -2.6533 -2.5037 1.4435 2.4464 2.2442 1.4869 3.8271 4.5643 3.9721 0.0369 -0.4864 3.0077 -2.1452 -2.6554 -1.6987 -3.496 -1.1514 3.1039 -3.6329 -3.367 -1.9411 0.0929 0.692 -0.2633 0.4472 0.0183 0.1801 -0.782 -0.2808 -0.818 1.1137 -0.1879 0.3109 0.1111 -0.5588 1.3731 -0.5765 0.5368 0.403 0.5864 -0.4736 0.0167 -1.3457 0.1198 1.5314 1.0433 0.5969 0.643 -0.8942 -1.6737 1.7923 0.0483 -1.2095 2.2281 -0.9516 0.7392 0.7841 0.9062 -0.7717 0.101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E4CFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.1331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17832698354667814156 10616163 171 18411985775330534751 11405975 8 18341617005636151425 11552529 35 18059294387159524551 11578080 2 17968077742483049981 12107183 9 18196660592338464921 12553582 1 18265605482117197974 12633257 1 18201167555041136025 13140716 1 18341892974253700817 13167823 11 18410015450566958379 13533116 47 18337674225916658523 13583140 156 18340475776838276173 14223421 5 18338509862832305412 14289901 80 18268148832542460353 14341114 176 18343027670300856600 14420673 8 18124322605603415086 14787075 74 17618500321349491125 15375462 189 18042405734032923914 15537594 2 17968950664895444218 16110190 28 18267295448880566410 17349148 13 18131344185974307061 17492 89 18339080500909217675 17804303 29 18411422769600041245 1813 80 17385724711676503405 20281475 54 18261110742827939742 20291156 8 18335419066953322586 20442098 301 18341606049026743054 20600515 1 17986118413824302288 20681677 274 18411979182497479281 21033648 29 16557896806824254322 21065198 57 18412265034246545425 21421861 104 18337670944076257224 221490 88 18409173246451299810 22950370 63 18266183838281989838 235170 7 13695877969471852890 23559900 14 18341607131216148296 23566358 27 18335988670090718908 25222932 49 17478892040327024455 2838139 119 13468748494664692299 312423 11 18410581711887462949 314173 41 18339929208337981582 4409770 3 17611457537315494028 463206 1 18115305545325380722 5104073 3 18343306980851375585 5486654 36 18336270045987646426 6823239 73 18059310764170758702 7097593 13 18410853265526883344 9709674 26 18335986483582970315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 9.67 3.74 1.06 0.18 1.25 0.11 -4.8 -1.26 -1.34 -0.51 -0.46 -0.2 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 24 2 39 17 37 27 38 18 34 6 30 15 28 12 20 14 35 4 23 16 7 32 36 29 11 3 33 5 31 13 21 19 22 25 10 9 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 11 -0.15 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 0.16 21 -0.15 22 -0.15 26 0.37 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.44 40 0.15 6 -0.14 8 0.54 9 0.09 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 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 12 13 17 19 21 22 rings 6 3 9 12 13 14 20 rings 6 6 10 11 15 16 18 rings 22 1 0 1 0 0 0 0 1 2