94458 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 17 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 6 6 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 27 11 20 20 5 7 10 17 8 16 24 18 28 11 13 14 12 15 12 30 16 31 15 32 33 20 18 19 21 22 23 34 35 36 25 37 26 38 27 39 29 40 29 41 28 42 43 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 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 -8.5466 -2.3477 -4.4675 2.2517 3.1961 -5.5843 2.662 -6.5821 -1.8163 0.9064 -1.4003 -0.0509 -3.2431 -0.8518 0.5069 -4.1913 4.3138 3.9894 5.6134 -3.7117 4.8742 6.255 6.2318 -6.0464 7.5167 7.4933 -7.4166 -7.6898 8.1357 0.2144 -3.4759 -1.1427 1.2216 4.3072 5.5086 5.5232 5.7862 5.7446 -5.4186 8.0171 7.9756 -8.6481 9.118 2.6133 -1.8433 -2.549 -0.4647 0.4951 0.1458 -1.7452 -0.7671 0.5048 -0.1467 -0.8118 -1.1567 0.7855 1.5145 1.1877 -0.1738 -0.2341 -1.595 0.3786 -1.6033 -2.7662 0.592 0.7587 1.4378 1.1862 1.3532 1.3588 -0.0222 1.567 -2.2079 1.8436 2.56 2.0056 -3.7012 -2.7032 -2.8253 0.3007 0.5986 2.3165 1.3525 1.6496 -0.5211 2.0297 0.1382 0.0524 -0.3003 0.0307 -0.0276 0.0066 0.1228 0.0383 -0.0801 -0.005 0.0135 0.053 -0.0771 -0.1359 -0.1007 -0.0485 0.0329 0.1241 0.003 -0.1001 0.2123 -1.2165 1.1936 0.0339 -1.2454 1.1647 0.0857 0.0862 -0.0549 0.124 -0.066 -0.203 -0.147 0.2723 1.1024 -0.6674 -2.1536 2.1526 0.0166 -2.1949 2.0917 0.1194 -0.0774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000170FA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.7602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186238433071446369 10319688 140 17345485790958512254 10906281 52 18261405454609377178 11135926 11 18187915184025265798 11181472 205 16772967887029876777 11315181 36 17489872652995175089 11374522 155 18193554704789669576 11386260 185 15051724318294084792 11578821 258 18335420154077012653 11638347 137 15719387318481070064 12236239 1 18333450915855077027 12516196 113 18201718457242143697 12592606 108 10015589402617635220 12838862 33 18337093631810369397 13383665 225 18262537913680549844 14040222 383 18188207723238482915 14251764 18 18335417980648142207 14394314 77 18334857208417512209 14428016 248 17749396996591025148 150020 25 17917437549144441356 15131766 46 14475239428353566240 15183329 4 18060142011866471299 15461852 350 17131825487650902541 15510794 2 17775006812903482966 1577012 14 18342451535214743383 15849732 13 17632578270678961461 16087824 20 18338800010419397861 16989713 51 17630321076756137919 1754908 1 14996290227492796713 18335252 98 18334863839525426443 19315958 150 18410859832531794499 195137 175 18202289074329620417 21130935 74 18410293571612769259 21150785 3 15482953860775832272 21315759 40 12031793573662533360 21792934 111 18339350860784379584 23559900 14 18271800271945492129 23576562 1 16916487281712010809 24771293 8 18259984885644131501 3178227 256 14996288015352056420 335352 9 18412542124931669453 34797466 226 17561368387880328212 350125 39 18409166597921585957 4073 2 18114186358236007234 4325135 7 18260831510103739148 4340502 62 16081085970336079298 44802255 64 16917063336148612917 45377200 153 15984813896297176911 5104073 3 18337391544133376754 5758199 1 18333450941208045707 5937810 71 17489033656957271937 6081469 158 12895075098188358585 6328613 192 18411702067524341449 636775 72 18339360769934184657 7226269 152 18060138705343235121 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.03 26.87 2.34 0.82 6.52 0.81 -0.01 -14.95 0.53 0.8 0.06 -1.45 -0.22 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.864 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 5 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.12 10 -0.02 11 0.08 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.02 17 0.23 18 0.11 19 0.05 2 -0.23 20 0.71 21 0.18 22 -0.15 23 -0.15 24 -0.3 25 -0.15 26 -0.15 27 0.12 28 0.14 29 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.86 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.71 6 0.6 7 -0.71 8 -0.71 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 4 5 7 17 18 rings 5 6 8 24 27 28 rings 6 19 22 23 25 26 29 rings 6 2 9 11 13 16 20 rings 6 9 10 11 12 14 15 rings 29 0 0 0 0 0 0 0 1 1