52232500 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 8 8 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 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 2 3 3 4 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 17 18 18 19 19 20 20 22 22 23 24 25 26 26 26 27 27 27 28 28 28 7 14 21 27 23 26 24 28 16 9 16 33 15 9 10 29 30 31 32 11 12 18 34 19 35 14 20 22 17 16 17 36 21 38 21 39 23 37 25 40 24 25 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 -1.7784 4.2487 -4.033 -6.3431 2.077 2.4099 -0.5551 4.7386 3.8039 4.6076 3.6933 5.4011 -2.8811 -1.6807 0.2447 1.6073 -0.4121 3.5725 5.2807 -2.8826 4.3663 -4.0405 -4.0436 -5.2029 -5.2014 -2.8075 3.2943 -7.4839 4.5469 5.7761 3.9958 3.974 2.0056 3.0706 6.1157 -0.0274 -1.9608 2.8429 5.9014 -4.0771 -6.0639 -2.5185 -2.0111 -2.981 3.3339 2.2744 3.5514 -7.3104 -7.8176 -8.298 -2.6798 3.9366 2.5147 1.5952 -3.9718 -1.9982 -3.3369 -1.663 -2.2203 -0.1701 0.346 0.6937 -0.6959 -1.4956 -2.5211 -2.8946 -1.3461 1.7261 2.0738 0.5383 2.5899 -1.1572 1.3112 0.8499 -0.3844 2.913 4.3955 1.0509 -2.1576 -1.9085 -1.7457 -3.2965 -1.1303 -0.3163 0.3036 -0.5102 0.8596 2.0589 2.7418 -2.1134 -0.8057 2.2319 3.0477 3.892 5.4898 4.1118 4.0696 0.9352 0.1202 1.7743 -0.7869 -0.4834 1.2121 -0.0305 -0.2303 0.9404 -0.7324 0.1802 1.2509 0.0038 -0.9145 0.7585 -0.1026 -0.1303 -0.0398 0.2074 0.3645 -1.078 0.5948 0.5474 -0.3233 -0.726 0.5739 -0.0493 -0.6993 1.8238 -1.4397 -0.6914 -0.781 0.44 2.2195 1.3633 1.2761 -1.5103 1.4784 0.9302 1.019 -1.8083 1.1858 -1.2419 -1.204 2.6315 1.0838 2.2829 -1.4363 -1.1584 -2.4533 -1.7667 -0.22 -0.5772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031D013400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18341038727508849448 10670039 82 18128825144420634482 10673678 19 18412826897620622723 10917259 69 18046070630498345092 10937287 8 18265054820118217942 11059048 146 18048053040713133988 11408170 253 15592183005408879580 12107183 9 18263349422318428298 12422481 6 17458343022601272813 12925494 130 18262234529431609243 13617811 41 18341601630028252585 14251764 75 18337964513813079532 14429380 56 18262504919714849359 14556957 393 17987777641706570237 14790565 3 18411701006055320523 14932702 115 17986961949569532864 15001296 14 18408321107348869752 15142526 21 18114179774040489122 155225 5 16750443678513791436 16112460 7 18262518217108203116 17810953 82 18407758145064122710 18335252 114 18337103459007084694 20567600 9 18339372864023376910 20715895 44 18411134749473018498 21033648 144 18114453539366118102 21298829 104 18410288147042271440 21716022 299 15193892116569376878 22122407 14 18335146358115471043 245318 6 18042136521045665884 3472631 163 18342457058062755358 397830 11 18041010544467786827 4487111 67 16895401083748261828 474 4 18335421214458492147 5047190 36 17692277152221261928 5951187 136 18342468049432205166 6036956 94 17108755787146956532 6371009 1 18412819166473755160 9981440 41 18336831995477886747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.92 16.22 5.19 1.17 12.79 1.24 -0.18 11.59 0.74 -5.6 0.62 -0.04 0.69 -2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1150.557 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 3 51 17 30 7 64 72 45 10 9 63 46 57 38 67 8 48 34 52 27 58 70 69 61 20 24 26 28 54 41 21 73 44 16 13 15 23 56 74 37 22 18 53 31 65 40 43 14 47 29 19 49 32 59 33 1 68 4 39 6 2 71 55 5 42 25 60 36 50 66 11 35 12 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.02 10 -0.14 11 -0.15 12 -0.15 13 0.05 14 0.09 15 0.2 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.73 7 -0.41 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 14 15 17 rings 6 10 11 12 18 19 21 rings 6 13 20 22 23 24 25 rings 28 0 0 0 0 0 0 0 1 2