4126196 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 22 23 23 24 25 25 25 26 26 26 22 10 17 25 18 26 14 21 35 8 10 12 14 28 10 13 14 13 15 16 19 20 27 18 29 17 30 21 21 22 31 23 32 24 24 33 34 36 37 38 39 40 41 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 10 14 13 11 27 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 -6.9698 -1.9869 4.7501 4.7944 0.5895 6.0756 -2.4999 -1.7103 -0.306 -1.6819 2.1858 -3.8856 0.8237 -0.3541 2.8501 2.828 4.1344 4.1565 -4.6084 -4.5762 4.7986 -6.0031 -5.9709 -6.6843 4.5977 4.6532 0.7497 -2.1226 2.3568 2.3173 -4.1087 -4.1116 -6.503 -7.7708 6.39 3.5426 5.0067 5.1501 5.0183 3.6063 5.2494 -0.7492 0.6855 -2.3323 2.2873 -0.4307 -0.1627 0.0332 -0.2929 0.1979 0.3539 0.2558 0.0379 0.4024 -0.2155 1.3506 -0.9796 -1.1202 1.21 -0.2987 0.3802 -0.0253 -0.2933 0.3855 0.0488 -3.2186 2.4899 0.7077 -0.5524 2.3178 -1.8384 -0.5696 0.654 0.6518 0.058 0.7046 -3.4711 -2.7714 -4.1367 1.6213 2.6848 3.362 2.5708 -2.3288 -0.5896 0.6731 1.484 0.5091 -0.1038 1.0097 -0.6652 -1.1977 -0.8854 -0.1203 -1.3737 0.7478 -0.3324 -0.9699 -0.5015 0.136 1.0299 -1.2885 0.0513 1.0122 -1.3062 -0.1559 0.5172 2.0778 -2.4152 1.8958 -0.2636 -1.4004 1.9551 -2.2241 -2.215 -0.1866 0.8173 0.6634 1.4288 0.2998 2.635 2.3314 2.3597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EF5F400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.1843 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 16486695754057149125 10906281 52 16056333811932036375 10912923 1 17346313817275433719 11646440 116 18113625599016359417 11719270 70 16226036795875773003 11963148 33 16153706565819733027 12236239 1 16917348143328393380 12596602 18 18131354129008323811 12616971 3 17704068473756240813 12661589 4 16732986414471038690 12730499 353 18335423478522870146 13533116 47 18413390912936670186 13782708 43 18114184103541433851 13862211 1 16226051119612666947 13955234 65 18342450440277553938 14251764 18 16630812119438625651 14294032 229 15431429513627453095 14341114 328 17132114636879544359 14790565 3 15626229039427466121 15131766 46 17772171253303389537 15183329 4 16917068871749436161 15238133 3 15769775749504945246 17844677 252 18341896251456270077 17909252 39 17750508469285937282 18222031 100 15864076481121346117 19377110 9 17417817218803732939 20028762 73 17095812117563888707 21033648 29 18261658325214842101 21130935 74 18409454687438115579 21267235 1 16443641168426088979 21344244 78 17631720562200784970 21781051 124 15430335606626120545 21814621 53 18336267847555267313 220451 1 18343589568061117751 2303208 19 17967541155586977587 23081809 10 17132114650202068277 23522609 53 16845027813361939745 23536379 177 18272088275710004557 23559900 14 17530975695759555292 23569914 152 16962907271093853503 23569943 247 17534058571582344235 3004659 81 16558756702400620876 3178227 256 18411694397377168216 3663271 9 17988930002658730123 397830 11 18190465055006546025 4073 2 18337953518527977378 4340502 62 18342744039124216014 5104073 3 18340771429485959705 59755656 215 17167860829329782147 6700243 42 16009874900972270046 8988823 20 18343300353875079590 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 501.7 18.2 1.93 1.88 15.1 0.86 1.11 6.01 3.41 0.83 -0.49 -3.81 0.31 3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1077.637 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 284.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.11 10 0.62 11 0.03 12 0.12 13 -0.18 14 0.62 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.57 6 -0.53 7 -0.18 8 -0.43 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 8 9 10 14 rings 6 11 15 16 17 18 21 rings 6 12 19 20 22 23 24 rings 26 0 0 0 1 0 1 0 1 4