8072813 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 41 42 43 44 45 46 47 48 49 16 8 8 8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 22 22 22 23 23 23 24 25 26 26 27 27 28 14 19 11 15 20 22 20 21 25 28 24 19 21 39 10 21 42 24 46 12 16 17 13 29 30 14 18 15 31 32 33 34 35 36 37 38 19 20 23 40 41 43 44 45 25 26 27 47 28 48 49 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 -1.19 -5.0327 -1.3387 -3.6119 1.5266 6.2015 4.0446 0.1563 2.4477 3.7226 -5.6567 -4.8335 -3.3719 -2.8789 -3.7175 -5.8466 -7.0417 -2.3319 -1.0931 -2.5111 1.3807 -1.4446 -0.0625 4.4789 5.8216 6.8268 7.8927 7.4631 -5.1823 -4.9844 -3.3004 -3.7992 -6.3518 -6.4418 -4.8933 -7.6401 -6.9563 -7.5912 0.208 -1.8851 -2.0842 2.3384 -0.1059 0.3979 0.5938 4.0488 6.7994 8.8539 7.911 1.6603 2.5065 -2.784 -2.6257 1.3174 0.7062 -0.2521 -0.5943 -0.7961 -0.3038 1.3538 0.0802 0.3279 1.6135 2.8427 1.5527 1.2357 -0.6402 -0.0512 -2.0698 0.0976 -4.2118 -4.8118 -0.0503 0.4982 0.8633 1.3254 1.2097 -0.7495 -0.2043 3.5787 3.3128 2.5037 0.743 1.5851 2.1337 1.152 0.3652 -1.6087 -4.5245 -4.5455 -1.804 -5.9043 -4.4907 -4.4698 -0.1436 0.8055 1.6963 1.4306 0.1093 -0.6072 0.048 -0.2049 0.4068 1.0253 -1.6394 0.2359 0.4858 0.633 0.0004 -0.3233 -0.1424 -0.0819 -0.1305 1.5127 -0.6505 -0.0377 0.1038 -0.075 0.3772 0.0192 0.1669 -0.5037 -0.2626 -1.1277 -0.3194 0.982 0.3008 -1.373 -0.8252 0.8549 1.7164 1.9485 2.0497 -0.4579 -1.7401 -0.2776 0.2315 -0.9338 0.8436 0.469 0.149 1.1072 -0.6402 1.5802 -2.2065 -0.6446 1.9397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007B2E6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7134 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113901550158550112 10050765 1 18122061172462765472 10165383 225 18341897364570114193 10190206 1 18271228513853053679 10290309 65 18263921030002823524 10411042 1 17833551576419481539 107951 10 18413110558704376807 10835480 77 18202564003976410896 10940486 97 18262800807984847676 11007060 377 18273218590785543497 11135609 187 18338513033256544113 12166972 35 12463280414797881722 12236239 1 17822008705449140880 12616971 3 17095245847726821620 12838862 33 18335685140330609053 12895836 83 18409446981501401803 13911987 19 18336532825721174373 14790565 3 18195248819445264865 15131766 46 14853890367913726470 15183329 4 18060420183834457488 15230672 131 18409446952413310594 1577012 14 17967814986059841636 15927050 60 18412823564826936023 16126227 98 18412549807873911465 18608769 82 18411703222960409779 19319366 153 17676481718605079738 20511986 3 17749657550670993768 21150785 3 16845568716826347100 21424621 283 18271815561892000401 23559900 14 18201993369635758224 249057 3 18408886269284548508 335352 9 18411694405651124501 4073 2 18339644542585678810 5265222 85 18339644541678265496 5758199 1 18271248227568156569 6327066 14 18261948545140404981 6669772 16 18341899528569331135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.92 19.78 3.97 0.95 30.78 6.83 -0.02 -16 0.76 -4.53 -0.11 0.54 -0.27 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 19 24 20 10 17 16 11 31 9 28 13 27 12 23 5 14 29 26 21 30 8 2 15 22 7 4 25 3 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 -0.43 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.69 22 0.28 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.43 39 0.37 4 -0.57 42 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 11 16 17 hydrophobe 5 1 13 14 18 19 rings 5 6 25 26 27 28 rings 6 2 11 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 14