57068419 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 10 5 20 2 1 11 2 12 10 23 2 1 12 1 13 11 24 2 1 17 4 15 18 28 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 2.3621 3.467 4.3636 -3.9592 0.0594 -1.1951 -1.587 -4.0364 1.3049 1.8755 3.3323 3.6153 4.1189 -1.2371 -1.9974 0.0338 -3.4771 -4.1555 -2.888 1.0364 1.3655 1.7776 3.9864 4.3112 5.0512 3.3754 0.9325 -3.7903 4.4002 -0.8615 -5.2298 -3.8003 4.6854 -2.8923 -3.568 -0.1534 2.515 -2.0987 -0.8455 -0.2743 -2.0939 1.4416 1.3557 0.5629 1.0257 1.2417 0.1402 -1.142 0.1489 -0.983 -1.6333 -1.0551 -0.0561 1.9036 1.405 1.9228 0.2392 1.2258 0.4621 -0.9641 -1.5647 -2.2333 -2.0629 2.6155 2.1545 -0.2776 -0.1813 -2.9055 2.9876 -1.5326 0.9286 -0.1077 0.645 -1.4471 0.1158 -0.1533 0.2465 0.4309 0.2632 -1.0728 -0.735 0.2782 -0.371 0.1221 -0.0491 -0.0497 -0.1218 0.8214 0.2558 0.9104 -1.4373 -1.8304 -1.6114 1.0611 -0.9157 -1.0542 -0.0916 0.1776 0.1467 0.2399 0.8329 1.8521 0.2077 0.0513 -2.0137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366CB8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.9864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343295942653808639 10616163 171 18268716176411111534 12173636 292 18339643442287996253 12670546 56 18341324561154321058 13167823 11 18411702079887016690 13675066 3 18342737412158256266 13760787 5 18410292536424657199 14004511 7 18272373035846112187 14144814 61 18335986449270671976 14178342 30 18048588515723228890 15196674 1 18410858771922668841 15256400 18 18268150846881693106 15442244 35 18409449155198010328 15536298 74 18410294726889633112 16752209 62 18341320146133779627 16945 1 18341611581308448195 17492 89 18337112366569133922 17804303 29 18411985719827762478 1813 80 17168145582052095022 18186145 218 17530963596335599922 19422 9 18334579057281024658 20281475 54 18342173422791158931 20510252 161 18272097131721832369 20645477 70 18410859888799120118 21267235 1 18409459076076845363 2255824 54 17894634773164045650 23402539 116 18201715145827613805 23463225 33 18408605838142580906 23559900 14 18131354098996066100 3286 77 17775272898247396185 335352 9 18266179435222866108 350125 39 18337395928857135249 4214541 1 18411702075697485984 474 4 17388262501010848868 5104073 3 18411141346104858185 58051976 100 18409173207628009918 633830 44 18113620075297552419 77779 3 18409171025636832976 9709674 26 18342747325069733254 9981440 41 17541662055524130312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 9.01 2.19 0.89 1.1 0.19 -0.15 -0.03 0.19 0.74 -0.01 -0.12 -0.03 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 24 22 20 16 6 15 21 23 9 12 3 8 19 14 10 18 11 2 13 4 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 2