71070928 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 8 4 8 23 15 18 5 6 20 7 21 22 24 25 26 27 28 29 9 11 12 13 14 15 13 30 14 31 32 33 16 17 34 19 35 19 36 37 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 4 2 5 6 20 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 -2.8856 -3.2976 3.9105 -4.7389 -5.3844 -5.2251 -4.9274 -2.483 -1.0213 1.7233 -0.5067 -0.1637 0.8656 1.2086 3.1467 3.6526 5.0309 5.2458 5.8498 -5.0328 -6.4755 -5.1463 -2.897 -4.9345 -4.7964 -6.3156 -5.1307 -5.4636 -3.857 -1.1323 -0.546 1.2484 1.8611 3.011 5.4665 5.84 6.9268 1.9562 -0.1568 0.957 -0.0654 -1.4399 0.5613 -2.1057 0.8781 0.6174 0.1277 -0.2902 1.2802 -0.5351 1.0354 -0.126 -1.3979 -1.5693 0.7519 -0.4789 0.5941 -1.3318 -2.1058 -1.0273 -0.0453 1.5597 0.6605 -1.465 -3.0491 -2.3322 -0.8015 1.9869 -1.2366 1.5582 -2.2459 -2.5503 1.6338 -0.589 -0.6063 0.2554 0.2855 0.2435 0.0254 1.5462 -1.2662 -0.1773 -0.1264 -0.0309 0.7994 -1.0043 0.8471 -0.9565 0.0188 -0.1966 -0.1338 0.3386 0.1385 -0.5827 0.002 0.8643 0.587 2.4113 1.6863 1.5495 -2.1301 -1.4113 -1.2479 1.5247 -1.7362 1.5848 -1.6519 -0.4137 -0.2978 0.5538 0.1919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C74D000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.4206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10803635 8 14923942371069249971 11287383 113 18343582945390176626 11806522 49 18259983790422104893 12107183 9 17480030691637639402 12236239 1 18343586247871900065 12596602 18 17561365093091877354 12616971 3 18113911480750464805 13167823 11 18343299258125870614 13288520 33 18411418428047487887 13533116 47 17917715652587999426 13862211 1 17822006510562714234 1420 363 17822017496877872408 14251732 16 18130221670216590410 14787075 74 18336546117969591936 15880784 105 18272654566852713211 17349148 13 17676210160454419688 17834072 33 18412263952072542220 17844677 252 18412268306953635192 17857418 61 18411415124706285215 18222031 100 17748821934323153644 18785283 64 18057027228659509888 19141452 34 18410578409068467067 19489759 90 12324239468963400679 200 152 18113615699190107805 20028762 73 18412541041577349422 20281389 69 11600009838328414027 21150785 3 15213315135533893270 21267235 1 17968106304056986002 21709351 56 17676202468600711277 220451 1 18343028782618251798 22079108 93 17775275110841310602 23402539 116 18260265248566943605 23522609 53 18196403426792896224 23536379 177 18130791139698408083 23559900 14 17604436326548289196 26918003 58 17489870419058319019 4325135 7 18410011065674251436 4340502 62 17489870440791956358 465052 167 17847065476277504270 49783359 22 18343018900172810399 5104073 3 18264202518228576360 542803 24 17203891851088785000 7495541 125 17703785963703032776 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.18 14.41 1.68 1.04 0.51 0.4 0.03 5.19 1.51 0.97 -0.51 1.02 -0.04 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 791.972 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 209.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 23 21 8 26 6 4 16 25 10 19 20 18 17 7 14 15 2 9 12 27 11 5 22 3 24 28 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.73 23 0.37 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.3 8 0.54 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 3 15 16 17 18 19 rings 6 9 10 11 12 13 14 rings 19 1 0 1 0 0 0 0 1 2