70581867 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 43 44 45 46 47 48 49 50 51 52 53 54 9 9 8 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 25 25 26 26 27 24 27 12 49 14 50 22 26 54 28 9 12 13 19 10 15 29 11 18 30 14 16 31 17 22 14 32 33 34 17 35 36 21 23 24 37 38 20 39 40 41 42 43 21 44 45 25 26 46 47 48 27 28 51 52 53 28 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 8 9 12 13 19 1 1 9 8 15 10 29 2 1 10 9 11 18 30 1 1 11 10 16 14 31 2 1 12 3 8 17 22 1 1 14 4 13 11 34 2 1 16 11 21 23 24 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -2.6576 -4.8526 3.2927 0.0832 5.4374 6.1322 -5.8264 2.1815 1.2926 -0.0753 -0.8505 3.4573 1.4388 0.0119 2.2185 -2.3166 3.6037 -0.8711 2.5251 -2.2857 -2.9942 4.6866 -2.3695 -3.0858 -4.1178 4.9434 -4.1989 -4.8029 1.0834 0.0688 -0.9708 1.3513 2.0171 -0.4705 1.9078 2.2451 4.343 3.8957 -0.3557 -0.9183 3.1678 1.6443 3.0541 -2.2596 -2.8179 -2.1247 -1.6858 -3.3778 4.0029 0.5854 -4.5557 4.1158 5.0732 6.2363 -2.476 -2.3117 0.0564 -1.5652 0.1234 -2.2448 0.1094 0.0854 1.2731 1.3006 -0.0202 0.4115 -1.2089 -1.2907 2.4783 -0.0243 1.9457 2.5461 0.0919 2.5539 1.2732 -0.3302 -0.0611 -1.2493 1.312 -1.6565 -1.1963 0.0742 1.1801 1.3645 -0.0092 -1.2837 -2.0779 -2.1572 3.3132 2.8422 2.2595 2.3963 3.4543 2.5963 0.9319 0.1604 -0.8267 2.6744 3.4301 -1.0496 0.6564 0.1751 0.4767 -2.3897 2.2493 -2.3406 -1.5119 -3.0993 -0.5938 0.8958 2.016 -1.7717 -0.647 0.4147 1.6131 -0.1779 0.2517 -0.4466 -0.0975 0.6462 0.2071 -0.38 0.1075 -0.6919 0.5285 -0.0166 -1.6934 -0.5812 -0.2209 0.2153 -2.2362 -0.2137 0.5144 0.8986 0.5189 0.9403 1.3304 -1.5299 0.9996 1.2979 -0.1265 0.0847 0.7441 -0.9257 -0.216 1.4842 -0.3509 1.0795 -1.9764 -2.3342 -1.9724 -1.6701 -0.191 -2.6393 -2.6994 -2.6016 2.5308 -1.8867 0.841 0.7032 1.9737 0.867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434FE6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18060133258570160648 12236239 1 17749394732900361276 12403259 226 18409160026336929284 12422481 6 18202005399754277063 12553582 1 18409156718958591953 12633257 1 18410582803378706123 12788726 201 17346054336774297992 13009979 54 18041849415509436668 13140716 1 18342176717205213321 13224815 77 18340761632628536429 13583140 156 17750492083621439245 13675066 3 17846497058144899528 14178342 30 18127418843110581176 14223421 5 18410857625203272245 14341114 176 18335423456541690128 14420673 8 18266741277528957578 14955137 171 18272940409832470456 15196674 1 18411135869969203601 15209289 33 18259701207264678298 15685185 35 17028837703769321188 15788980 27 18261107465425001428 16110190 28 18342735235015901952 16945 1 18337381669444380477 17349148 13 17989202651150287964 17492 89 18335977657762949434 1813 80 17458624557575968189 19591789 44 18410852187632218038 19862831 5 7853587806936141565 200 152 13479131315740241093 20261772 1 18343018917067784417 20739085 24 18337399343182419669 20775438 99 11895313571052128233 21033648 29 17488726909622247488 21267235 1 18408328773822905314 22182313 1 17844534305593698860 22950370 63 18334297561114353072 23522609 53 18119562940041817748 23559900 14 18337102359067616904 2838139 119 14044360436839022539 312423 11 18187088389961861388 335352 9 18339637841434650421 350125 39 18410859858517960524 392239 28 18339092544466488411 4340502 62 14836128766630877541 465052 167 18335991921111585888 5104073 3 18272367611344680936 59755656 215 18262516983466093630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.33 11.6 2.57 1.38 3.36 0.39 -0.33 -4.55 4.43 -0.17 0.08 -0.39 -0.23 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1159.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.15 12 0.34 14 0.28 16 0.28 2 -0.15 20 0.14 21 -0.28 22 0.45 24 0.01 25 -0.14 26 0.34 27 0.16 28 0.54 3 -0.68 4 -0.68 49 0.4 5 -0.57 50 0.4 51 0.15 54 0.4 6 -0.68 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 15 17 rings 6 10 11 16 18 20 21 rings 6 16 21 24 25 27 28 rings 6 8 9 10 11 13 14 rings 28 7 7 0 0 0 0 0 1 9