8256867 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 50 51 52 53 8 8 8 7 7 6 6 6 6 6 6 6 6 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 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 17 22 12 13 8 12 33 7 9 7 10 13 12 9 18 19 11 32 15 16 14 26 27 20 34 21 35 20 21 24 36 25 37 38 39 23 40 41 28 42 43 25 44 45 29 46 30 47 48 49 50 31 51 31 52 53 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 13 10 11 32 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 50 51 52 53 -5.1786 1.0847 2.9765 0.5636 0.7279 1.2702 0.9426 0.3315 0.4171 0.2193 -1.1964 0.8728 2.6864 3.7456 -1.774 -1.9317 -3.868 0.0206 0.1847 -3.1174 -3.2752 -5.7102 -6.8323 -0.2087 -0.1268 4.0921 4.3576 -7.4386 5.0893 5.3549 5.7207 0.3806 0.5008 -1.2022 -1.4826 -0.045 0.2449 -3.5739 -3.8302 -6.0949 -4.9479 -6.4511 -7.6087 -0.4512 -0.3057 3.6038 4.0781 -7.8572 -6.6879 -8.2443 5.3736 5.8464 6.4969 -1.1669 -0.8374 -3.2246 1.3437 0.5795 -1.6948 -0.3014 2.2941 1.8985 -2.5204 -2.1648 0.0342 -2.0774 -1.0482 -2.2665 -1.7341 -1.4952 3.6108 2.8487 -1.9296 -1.3974 -0.1676 0.5639 4.5481 4.1679 -0.3153 -0.8497 1.6569 0.6541 0.1195 0.8714 -3.5585 1.6331 -2.6076 -1.6594 3.9145 2.5669 -2.0083 -1.0902 -0.65 0.5729 0.9952 -0.1524 5.5745 4.8987 -0.4794 -1.4323 1.2422 2.4066 2.1631 1.2399 0.289 1.6263 -0.2975 -2.4228 0.8113 -1.8838 0.8115 0.2391 -0.1162 -0.8851 0.4507 0.3707 0.1955 -1.5917 0.4874 0.3728 -1.0615 1.2898 -0.1355 -1.2304 1.4502 -1.2279 1.1233 0.5712 -0.1492 -0.2249 1.1141 1.4914 -0.8496 0.7125 1.3834 -0.9577 0.1588 0.6535 -2.8555 -1.9204 2.2768 -2.2715 2.4987 -2.2108 2.0047 1.4773 0.8469 -1.0827 -0.4436 -0.4839 1.8975 2.4476 -1.7226 1.6351 0.9821 0.1716 2.2526 -1.9113 0.0745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007DFD6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.8128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18340197497654538050 10165383 225 16889243741106104391 10439779 11 18413106178369893497 10675989 125 18261959647662597836 12166972 35 18200875205508133075 12788726 201 18335137592646291160 13004483 165 18337944584969608698 14466204 15 18409448077319299267 14849402 71 18335424621147707677 14955137 171 18192731148493127818 15210252 30 18188772868078141796 15238133 3 18261403247428535199 1601671 61 18335698381820219130 17980427 23 17774156945785602095 18365409 1 16914806196715009799 20642791 178 17824833470942961750 21033648 29 17988349477171912451 21298829 104 18271249322990610409 21814621 53 15069161421305778836 23558518 356 17974279929241630098 24771293 8 18127398154674797832 3178227 256 18335434461081203345 58260988 647 13840535204200989376 6086070 43 18411416259337189903 70251023 43 18192149287746383682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.4 12.51 4.62 1.59 14.66 5.22 0.42 -0.59 -2.32 0.72 -0.34 -0.64 0.22 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 25 12 32 13 19 26 30 22 16 27 11 15 29 28 17 34 33 10 4 20 2 31 18 3 7 5 23 6 21 14 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 -0.18 11 0.03 12 0.63 13 0.47 14 0.09 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 51 0.15 52 0.15 53 0.15 6 0.03 7 0.44 8 0.12 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 6 11 15 16 17 20 21 rings 6 14 26 27 29 30 31 rings 6 4 5 7 8 9 12 rings 6 8 9 18 19 24 25 rings 31 0 0 0 1 1 0 0 1 2