5081 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 8 8 8 7 7 7 7 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 8 1 9 -1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 19 20 21 23 23 23 24 24 24 15 22 23 22 10 12 16 11 15 19 14 16 8 20 9 11 14 25 26 13 17 15 18 22 27 21 28 20 29 30 31 32 21 33 24 34 35 36 37 38 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 -1.6569 4.8142 3.841 0.3253 0.1481 2.3722 -5.286 -5.7376 -6.1563 1.2144 0.7814 -1.0853 -1.7327 2.461 -1.0747 1.0844 -1.8547 -3.1392 0.8371 -3.8894 -3.2479 3.7164 6.1027 7.1626 1.5934 0.0462 0.6578 -1.3959 -3.6644 0.8957 1.846 0.3142 -3.8215 6.142 6.2706 8.1619 7.1216 6.995 -2.6741 0.7197 -1.1081 0.8329 -2.1479 1.6963 0.5282 0.5387 0.5477 -0.0417 -1.2409 0.7026 -0.5504 0.5027 -1.8757 1.8812 1.8797 -0.5863 -3.4056 0.5889 1.8198 -0.0423 0.2323 1.2024 -1.7553 -0.9658 2.7392 2.865 -1.5403 -3.9734 -3.1866 -4.0057 2.7432 0.1458 -0.7523 0.86 1.3134 2.1966 -1.3065 0.0978 1.0815 -0.3461 0.0448 -0.6308 -0.2696 0.8963 1.9581 0.2414 0.9856 -0.376 -0.357 0.0279 -0.5694 -0.819 -0.401 -0.3186 -0.2164 -0.3113 -0.3633 0.45 0.4893 0.0126 1.5034 1.7519 -1.3212 -0.4079 -0.3092 0.7167 -0.5783 -0.9652 -0.3661 1.5806 0.0394 0.2955 -1.076 0.4398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.499 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18273497866696468945 10411042 1 17689430907416723366 10493431 412 18411415107420654510 1100329 8 18338796839604067361 11578080 2 13972593177894923096 12236239 1 17967808354176675300 12390115 104 18129388111285432560 12592029 89 18337114475386883811 12788726 201 17703508792774397392 12838862 33 18265592382024255925 13140716 1 18265616657495462697 13533116 47 17489590005360848462 13540713 4 17973729078453317493 13583140 156 17168131326955198391 13914758 101 14404914557229698346 14341114 176 18113622252988416003 14790565 3 18410295791810128652 14955137 171 18334304153641355912 15042514 8 18265332983638213663 15196674 1 18263074427429216260 15849732 13 18040154020129283756 1813 80 16950566520039121846 19141452 34 18341890827133855022 19591789 44 18194114110608139846 20261772 1 18408882940858317633 21267235 1 18187368697303364944 22182313 1 18120086191727586247 22224240 67 18412545418722971697 23402539 116 18271798060052957564 23558518 356 17829891284407195174 23559900 14 18059003008473812248 25147074 1 18191309475198702948 2748010 2 17833253243225622623 3178227 256 18334024899231582401 335352 9 18409726296072821396 34934 24 18187919600042274266 350125 39 18408038524349919380 465052 167 17676493825869713345 5104073 3 18192139607052648088 5265222 85 18268435810200166436 5385378 56 18271532991709288882 59755656 520 17846498127818518847 6669772 16 18202285762751827046 7226269 152 17917994983568921328 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 446.41 12.79 2.59 1.01 7.96 2.08 -0.27 -6.15 -4.39 -0.09 0.72 -0.93 0.1 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 970.891 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 19 12 20 6 15 16 9 3 17 18 13 4 8 10 7 5 14 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.33 11 0.48 12 -0.02 13 0.09 14 0.14 15 0.54 16 0.04 17 -0.15 18 -0.15 19 0.3 2 -0.43 20 0.18 21 -0.15 22 0.81 23 0.28 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 4 0.33 5 -0.66 6 -0.57 7 -0.5 8 0.69 9 -0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 3 4 6 16 cation 5 4 6 10 14 16 rings 6 12 13 17 18 20 21 rings 7 4 5 10 11 12 13 15 rings 24 0 0 0 0 0 0 0 1 1