19654104 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 54 55 56 16 16 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 1 1 1 1 1 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 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 14 15 18 20 27 20 10 11 14 14 15 43 9 10 12 29 9 11 13 30 31 32 33 34 35 36 37 38 39 40 41 42 16 17 20 18 19 21 22 23 44 45 46 24 47 25 48 26 49 26 50 51 28 52 53 54 55 56 2 1 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 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 9 10 12 29 3 1 8 9 11 13 30 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.5971 -0.6835 -0.7725 0.5795 2.548 1.3803 3.0753 4.2677 3.741 2.0161 3.163 4.1067 4.8216 2.4227 0.084 -0.6773 -1.9499 -2.0861 -3.0198 -0.2258 -3.2367 -3.086 -3.9797 -4.1208 -5.0146 -5.0851 -0.3669 -1.4981 2.5733 5.0909 4.5575 3.0013 1.6498 1.1865 2.3719 3.5329 4.8534 4.6339 3.6202 4.0443 5.2272 5.629 1.5545 -3.4688 -4.1256 -3.052 -2.3414 -3.938 -4.175 -5.765 -5.8904 0.5088 -0.1106 -2.3921 -1.7734 -1.2154 -1.5155 -3.344 1.502 0.5344 -0.3028 -2.1899 -0.0824 1.3428 1.2683 -0.4243 0.9712 -1.2066 2.7333 -1.3057 -1.9819 -0.8567 -1.1094 -2.4223 -0.1629 0.4136 -3.0968 0.5714 0.0114 1.4875 0.9273 1.6654 2.7961 3.7765 0.0082 0.6253 1.4605 2.0652 -1.431 0.2816 1.7264 1.0224 -0.957 -1.4007 -2.1391 3.5001 2.7767 2.9887 -3.1361 -2.6223 -3.0333 -4.1582 0.4451 -0.5555 2.063 1.0663 2.3791 3.1074 2.7876 3.4655 3.8108 4.782 2.347 -0.0703 0.4415 2.0201 0.262 1.0754 -2.1461 -0.3818 -1.8261 -1.0903 0.6144 -2.2795 -0.0792 1.1665 0.5964 0.5728 -0.0159 -0.41 -0.2118 1.0858 -1.057 -1.3926 0.7811 -1.5819 0.5917 -0.5898 0.9015 0.676 -3.1181 -0.2733 -2.5329 -1.9813 -1.3039 -1.1971 0.5524 1.6411 -3.0407 -1.3406 -2.5857 -0.1664 0.9371 -0.7735 1.4037 -2.0163 -0.4202 -1.2543 -2.1748 1.7079 -2.5013 1.3644 -0.7371 0.324 1.9663 1.2266 -0.3834 0.9997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012BE5D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.0197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412832407952477892 11640471 11 17894914065986270006 11720765 8 18056487149775672110 12035759 4 18336839584468326716 12422481 6 16951107513845743956 12788726 201 18201720604789680233 12969540 114 18411141329304880805 13140716 1 18338780274268700235 13583140 156 16589692462823314971 14251757 17 18200882884286945049 14790565 3 18270408174772813865 16752209 62 18198626523233731361 17980427 23 18191556771469600938 18222031 100 11242267225104463435 19319366 153 18113889447542207411 19765921 60 17821723957343328267 19784866 34 18408602565382691761 20600515 1 18130493180605645121 20715895 44 17754718447943299949 21756936 100 17241626068300169598 21864079 5 18187363242072673407 22393880 68 18338516443138421188 23557571 272 18198908187336799814 23558518 356 17688030813029264081 23559900 14 18131074814394979254 469060 322 17315658432318186385 633830 44 18130230354835739069 960060 61 16343707625101608764 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 562.23 9.71 3.78 1.96 1.03 0.22 0.32 4.44 2.89 1.09 -0.35 -2 -0.29 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1170.256 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 323 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 82 26 14 87 67 51 31 96 81 84 36 61 41 35 56 20 38 4 95 55 46 102 85 58 94 7 21 22 49 19 43 12 27 8 18 64 10 33 71 44 98 37 32 54 101 63 39 86 62 11 42 15 80 48 16 99 97 34 68 90 73 24 59 89 5 23 76 88 91 69 50 29 2 53 17 72 30 93 77 78 66 83 40 3 65 60 45 92 25 79 70 9 74 47 75 6 28 52 13 57 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.38 10 0.3 11 0.3 14 0.5 15 0.1 16 -0.09 17 -0.05 18 -0.14 19 0.05 2 -0.08 20 0.81 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.43 4 -0.57 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 acceptor 1 6 donor 5 2 15 16 17 18 rings 6 19 22 23 24 25 26 rings 6 5 7 8 9 10 11 rings 28 2 0 2 0 0 0 0 1 4