69933750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 12 13 13 7 5 11 8 22 6 7 8 6 9 14 10 15 16 10 17 18 12 19 20 13 21 23 24 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 -3.6936 1.8931 -3.5612 -1.6551 0.6322 -0.363 -1.952 -2.6888 0.3353 -0.9567 2.9657 4.1906 4.8534 -0.1195 -3.2655 -2.2285 1.073 -1.1712 2.7353 3.1556 4.5601 -4.2163 5.7397 4.5287 -1.502 0.4548 1.7062 0.5068 0.0254 0.9473 -0.8555 1.5305 -1.337 -1.7775 -0.4317 0.376 0.3567 2.0068 1.2456 2.4997 -2.085 -2.8425 -1.0495 -1.0851 1.0118 2.3775 0.9667 -0.2607 0.5683 -0.665 -0.54 0.2251 -0.3856 -0.0611 0.1869 0.5681 -0.4237 -0.1375 -0.3488 -0.0742 1.0874 -0.0364 1.4542 0.7923 -0.6988 -0.1781 0.529 -1.208 -0.8745 -0.2838 1.2235 1.9176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B1AB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409453557059492892 11401426 45 18343020029960394207 12251169 10 18339361971949033502 13214271 11 18342454841774896540 13296909 8 18410292527402186645 13380535 76 18338519629914678831 13675066 3 18412548717047130934 14325111 11 18412269410875729206 14897335 6 18339359656460631127 15042514 8 18195815295404078799 15219456 202 18059585645961121998 16945 1 18266196078580139303 17846911 113 18342735178901992576 18186145 218 17917164801119204820 19026448 5 17095531711843623364 20112054 60 18271812302180464889 20510252 161 18201727249018891979 20645477 56 17988926712502479358 20645477 70 17131556012337855638 20871998 184 18272940444107761079 21501925 9 18335703892246941910 23402539 116 18340199795530665383 23557571 272 18129400287680545668 23559900 14 18271814467561296758 2748010 2 18196394549321783727 43471831 8 18334577914883768122 5104073 3 18411702054581508914 573450 72 18113891667733759370 6333449 129 18342741810278457669 90316 7 17968090898368589212 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 261.74 8.05 1.76 0.85 8.06 0.05 0.12 0.87 2.13 -2.13 -0.02 0.29 0.02 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 519.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 30 27 12 9 4 26 31 17 25 28 11 3 29 15 10 5 14 24 32 13 2 16 20 7 21 22 6 19 23 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.11 10 -0.15 11 0.42 12 -0.29 13 -0.3 14 0.15 17 0.15 18 0.15 2 -0.36 21 0.15 22 0.4 23 0.15 24 0.15 3 -0.68 4 -0.14 5 0.08 6 -0.15 7 0.11 8 0.42 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 6 4 5 6 7 9 10 rings 13 0 0 0 0 0 0 0 1 1