65061859 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 15 15 16 17 17 18 18 19 19 20 11 15 13 36 13 6 7 8 11 16 9 10 13 11 12 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 17 18 19 37 20 38 20 39 40 1 1 1 1 2 1 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 2 2 1 1 1 1 2 1 1 7 4 11 12 21 3 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 -1.7176 3.5867 2.3484 1.8082 -0.9991 2.1041 0.8182 3.0316 3.1361 0.8195 -0.5815 0.9171 2.6599 4.071 -2.8951 -2.3245 -4.228 -3.1181 -4.9913 -4.4456 1.0451 2.8404 3.4699 2.8505 3.196 4.1696 0.4457 0.0645 1.0874 0.0899 1.8239 0.8079 4.5927 3.6932 4.8794 3.9451 -4.6607 -2.7017 -6.0251 -5.0545 -1.589 2.2171 2.0541 -0.5977 -0.0683 0.3217 -1.5885 -1.2541 -0.3288 0.6369 -1.0071 -2.819 1.6116 -0.2357 -0.5003 0.2333 -0.3093 1.1914 0.6451 1.3868 -1.9816 -1.806 -1.9747 -1.335 0.253 -0.3709 -0.1616 1.1771 1.4024 -3.507 -3.4134 -2.5661 0.3315 0.4283 -0.7953 3.0298 -0.8847 1.7764 0.8087 2.1247 -1.1635 -0.8934 0.9945 0.4011 0.792 -0.7015 -0.0155 0.857 -1.629 -1.4702 -0.0249 0.8888 -0.105 1.2937 -0.53 0.5145 -0.9288 1.1819 -0.2517 0.7902 -1.016 1.7853 0.1556 -1.9569 -2.5605 -1.2811 -2.1131 -0.8963 -2.2187 0.6684 0.7346 1.9508 0.5261 2.0778 1.7865 -0.4771 -1.7414 1.997 -0.5446 1.3052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E0C3E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17968106282872293291 10382601 240 17749105630183052100 10498660 4 17632577102906558881 10646746 165 17846492634307368890 11552529 35 16806475632793339841 11640471 11 18412263969046624727 12173636 292 17703226214091220301 12236239 1 18341887472432256011 12363563 72 11887686047592010460 12633257 1 17385438813105231930 128620 24 17203607090825933689 13134695 92 17677317334789128938 13140716 1 18113617919356235170 13224815 77 18335989739616339555 13464514 151 18268159815327529084 13583140 156 18187365437370401123 14178342 30 17751640094368172362 14739800 52 17915723461924939208 14787075 74 17835520801548889583 15342168 16 17968382371759795549 15775835 57 18411142458517367213 16945 1 18335140838993032174 17980427 23 17773004619187625800 1813 80 17974008354233361454 18186145 218 18409452492113163077 192875 21 18273492364384725624 19862831 5 17988933253521315455 20559304 39 18265052444526335258 20645476 183 18273211980973448911 20715895 44 17764583223655980865 20739085 24 17894915113889790324 21503847 285 18411991230086284612 21524375 3 18412543227688653503 21864079 5 18340218413997712953 2255824 54 18337393712570069259 22854114 111 18335421253223278753 23184049 59 18040710364190894746 23402539 116 17346301687966120543 23557571 272 16702012106400584643 23559900 14 17346322565965729174 2838139 119 16270208649204026904 4340502 62 18041000631688548667 4409770 3 15817076370465512575 474 4 18334855030409910475 5104073 3 18041001756473757561 5895379 119 17489319524952023704 633830 44 18412272735138186143 7364860 26 18269274577756750414 84936 182 18342173401295204320 9971528 1 18271523092421269762 9981440 41 17766264754595768456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 8.72 2.18 1.41 5.86 0.22 -0.2 -3.39 0.48 -1.29 0.33 -0.59 0 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 825.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 16 14 7 8 4 13 11 9 15 10 3 2 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 11 0.2 13 0.66 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.57 6 0.33 7 0.45 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 3 6 9 10 hydrophobe 5 1 5 11 15 16 rings 6 15 16 17 18 19 20 rings 20 1 0 1 0 0 0 0 1 1