6918191 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 17 7 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 21 23 22 4 8 18 6 12 21 23 6 14 18 23 9 10 24 11 13 16 17 12 25 14 15 26 15 27 19 28 20 29 30 22 31 22 32 33 34 35 36 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 8 2 10 9 24 2 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 4.6468 1.0986 -3.317 0.4411 -4.684 -4.6079 2.0118 0.764 -0.6941 1.7599 -1.1507 -2.5211 -1.5746 -3.4194 -2.9487 2.1658 2.1963 2.0175 3.068 3.0987 -2.9234 3.5345 1.0379 0.9787 -0.5002 -1.2036 -3.6249 1.8042 1.8634 2.6556 3.3982 3.4506 -3.7751 -2.6055 -2.1042 0.7545 -3.5938 2.0877 -1.5245 2.3176 -0.4947 -1.4157 3.9083 0.8631 0.5421 -0.278 -0.4258 -0.6767 1.2146 -0.0259 0.9423 -1.0489 -0.4738 2.9916 -2.0847 -1.5096 -2.4568 -2.315 3.4565 1.1942 -0.9581 1.9665 1.4695 -0.877 0.1217 2.9714 -2.705 -1.6803 -2.6469 -3.3824 -2.0271 3.9731 0.2846 0.0367 0.906 1.1503 -0.4038 0.5508 0.6648 -0.7572 -0.7074 -0.4907 0.1942 0.1914 -1.5601 -0.6431 -1.5421 -1.5508 0.7955 -0.2749 -1.3086 1.0377 1.9329 -0.0144 1.5086 -1.7869 0.8755 -2.2533 -2.207 -2.5596 1.6373 -1.1473 -2.1379 2.0519 2.5914 1.4474 2.514 2.4135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069902F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 33.363 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16952222410157073068 11582403 64 16316315573708308061 12293681 160 17259031032114546916 12363563 72 18270117903222610710 12506688 2 18335426746434014622 12549972 3 18260272979708725481 12553582 1 18197518237114714414 12707595 3 18411705374032195414 12714826 92 17823428101808940607 12788726 201 17690547594628076882 13134695 92 18271232868205884828 13533116 47 18339367482793391011 13681431 1 18342737408079826412 14223421 5 18191586560982333821 14863182 85 17396155984885423695 14866123 147 17187001990823725003 14955137 171 18200312247080756648 15422964 175 18128821837185307182 17804303 29 18187928344279229807 1813 80 17846226509934171070 19049666 15 18335413595571331893 20600515 1 17828172456166198768 20645477 70 18340482391435571255 20832881 197 18336548201518905595 21120745 212 18054809299342639252 22182313 1 17896029014074726111 23175994 123 18341044099879504823 23526113 38 18265031596744504964 23559900 14 17968092058009142159 238078 22 18189906305573519742 31174 14 18339924921586021901 3729539 64 18122369001828505116 458136 41 18050855708046062364 463206 1 18335419024220869611 495365 180 18270671104037853365 57527585 103 16666034818824818762 59755656 520 16972514743530458588 6049 1 18259980496567382517 621550 34 18048597320311428301 633830 44 12541544627504851838 6442390 28 17546170065602488544 70251023 43 18197190673302854391 7226269 152 17835510531828540756 7288768 16 16477680102069412785 7364860 26 18341895259318642676 81228 2 17767687153053701036 9709674 26 18261670475983023863 9841814 1 18342750619061313526 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.31 7.92 4.3 1.56 1.77 3.59 -0.05 -9.06 0.04 -3.59 -2.15 0.36 -0.01 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 4 15 21 12 7 6 11 5 14 2 8 10 9 20 3 16 17 23 22 18 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 -0.15 2 0.31 20 -0.15 21 0.26 22 0.18 23 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 31 0.15 32 0.15 36 0.15 4 -0.71 5 -0.23 6 -0.42 7 -0.57 8 0.54 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 3 2 7 18 cation 3 4 7 23 cation 5 2 4 7 18 23 rings 5 3 5 6 12 14 rings 6 10 16 17 19 20 22 rings 6 9 11 12 13 14 15 rings 23 1 1 0 0 0 0 0 1 1