70685383 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 8 7 7 7 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 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 12 7 12 26 5 11 23 6 8 13 14 9 11 9 24 25 12 15 16 27 17 28 18 29 20 30 21 31 19 32 19 33 36 22 34 22 35 23 2 1 1 1 2 1 3 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 1.4602 0.9298 -2.546 8.4682 -3.2139 -4.6528 -0.4867 -2.5987 -1.2087 3.225 -1.1962 1.8072 -5.3875 -5.3084 4.1389 3.6705 -6.7779 -6.6987 -7.4333 5.4983 5.03 5.944 7.3369 -3.1653 -0.7005 1.3237 -0.7422 -4.8958 -4.7534 3.8128 3.004 -7.35 -7.2094 6.1987 5.3637 -8.5158 1.9498 -0.3349 0.9358 -0.7666 -0.2392 -0.1233 -0.3292 -1.4799 -1.5171 0.4344 0.8599 0.7583 -0.7038 0.5695 1.3176 -0.7602 -0.5917 0.6819 0.1011 1.0059 -1.0717 -0.189 -0.5077 -2.4051 -2.4769 -1.2713 1.8397 -1.2433 1.0258 2.2512 -1.4605 -1.0426 1.2207 1.7037 -2.0026 0.1887 0.0216 -0.0469 0.0236 0.026 -0.0091 0.0073 -0.0373 -0.0559 -0.07 -0.0097 0.0086 -0.0182 1.0412 -1.0104 0.5654 -0.5753 1.0574 -0.9942 0.0397 0.5747 -0.566 0.0091 0.0184 -0.0864 -0.1071 -0.0312 0.0375 1.8473 -1.8267 1.0164 -1.0698 1.8629 -1.7869 1.0276 -1.0185 0.0522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043692C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260823847813907560 10050765 1 9510372605019182333 10087517 78 16271939181726958737 10299344 5 14996282517682842697 106641 1 13614513070240484410 10670039 82 18341890750009527913 11315181 36 18411986874883990513 11524674 6 18408042935840748627 12091667 2 18333448751507908551 12107698 1 16056879130533167881 12236239 1 16515686653859316398 12516196 113 16702301248231236640 12838862 33 18341314640249541118 13073987 5 18270402672729004258 13533116 47 17203613644893741318 13685833 64 18410858750732532562 13885169 127 17603865572491240877 13914758 101 16558478512535821426 14170010 4 18272086119626255712 14251764 18 17917714595788343120 14251764 46 17561082506261682622 14856354 85 15791736326092203507 14933364 13 17967533488732718173 15183329 4 18342736303856149202 15419008 47 18333724710861382212 15849732 13 17894912940298630998 18006028 8 18060418010791924128 19141452 34 18272087248643414078 19489759 90 17167581592758668849 21095086 128 15285358427077343019 21150785 3 14418136222886657090 21236236 1 18201159854566201137 21267235 1 18410016529089059352 21792961 116 18187356581211062246 22224240 67 16415474952992375998 23035841 295 14779264224297135025 23402539 116 18060414742485063005 23536379 177 15985108500888436359 23559900 14 18200867508235772296 249057 3 18343584066719642710 28498 318 18410572860455731598 3004659 81 18186518817691147812 328311 84 18335143098071925067 335352 9 18411418431603957758 3545911 37 18409165515098859566 4073 2 18188775071333353882 4325135 7 16845853481631526861 559249 180 18272367615814299335 59755656 215 18334011666247302518 59755656 520 17386001806430689523 6669772 16 18201725016132777679 8209 1 18407759231448092982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 23.13 1.35 0.85 7.41 0.09 0.01 -2.09 0.7 0.55 0.01 -0.89 0 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 10 7 11 8 2 9 12 5 3 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.09 11 0.16 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 0.07 23 0.48 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.56 5 0.31 7 0.12 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 15 16 20 21 22 rings 6 3 5 7 8 9 11 rings 6 6 13 14 17 18 19 rings 23 0 0 0 0 0 0 0 1 2