6016296 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 27 11 2 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 -6.9701 -1.9869 4.7499 4.7944 0.5897 6.0756 -2.4998 -1.7102 -0.3058 -1.6818 2.1859 -3.8855 0.8237 -0.3539 2.8502 2.8279 4.1341 4.1566 -4.6085 -4.5759 4.7986 -6.0032 -5.9706 -6.6842 4.5977 4.6523 0.7496 -2.1224 2.3569 2.3171 -4.1089 -4.1112 -6.5025 -7.7707 6.39 3.5427 5.007 5.1501 5.0168 3.6053 5.2485 -0.7545 0.6894 -2.3314 2.286 -0.4326 -0.1638 0.0338 -0.294 0.1993 0.3561 0.2573 0.0386 0.4047 -0.2163 1.3513 -0.9781 -1.1195 1.2098 -0.3005 0.3827 -0.0256 -0.2955 0.3876 0.0486 -3.2196 2.4862 0.7115 -0.5547 2.3184 -1.8361 -0.573 0.6585 0.6553 0.0575 0.703 -3.4724 -2.774 -4.1374 1.6165 2.6808 3.3576 2.569 -2.3275 -0.5935 0.6771 1.4834 0.5087 -0.1034 1.0096 -0.6648 -1.197 -0.8851 -0.1198 -1.3731 0.7476 -0.3306 -0.9715 -0.5032 0.1376 1.0295 -1.2876 0.0513 1.0115 -1.3059 -0.1563 0.5119 2.082 -2.4142 1.8952 -0.2601 -1.4034 1.9542 -2.2225 -2.2143 -0.1873 0.8183 0.6579 1.424 0.2927 2.638 2.3353 2.3659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BCD2800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.187 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 16414919635006481349 10906281 52 16056333811932029879 10912923 1 17346595292246869615 11646440 116 18113907073935054281 11719270 70 16226036795875772995 11963148 33 16153706561456174459 12236239 1 16917348143328393380 12596602 18 18131072654031619651 12616971 3 17704068473761509077 12661589 4 16732986414465763938 12730499 353 18335423478522870154 13533116 47 18413390912936670186 13782708 43 18114184103541433851 13862211 1 16226051119612666947 13955234 65 18342450440288090450 14251764 18 16559036004656512411 14294032 229 15359371919594806407 14341114 328 17132114636879544359 14790565 3 15626229043717178145 15131766 46 17772171253303389545 15183329 4 16917068871749436161 15238133 3 15769775749494395734 17844677 252 18341896251456270077 17909252 39 17750508469285937282 18222031 100 15864076481121346117 19377110 9 17418098693775175331 20028762 73 17095812117574438211 21033648 29 18261657229950741341 21130935 74 18409455786933945091 21267235 1 16515698762464016923 21344244 78 17631720562200784970 21781051 124 15430615977659066633 21814621 53 18336267847555267313 220451 1 18343589568061117759 2303208 19 17967541155592245827 23081809 10 17132114650202068269 23522609 53 16845027813361933249 23536379 177 18272088275710004557 23559900 14 17458636626750191438 23569914 152 16962907275383559039 23569943 247 17534058571582344227 3004659 81 15769788931155326748 3178227 256 18411694397377174712 3663271 9 17988930002658730123 397830 11 18190465055006546025 4073 2 18337953518527977378 4340502 62 18342744039124216014 5104073 3 18340771429485959705 59755656 215 17167860829329782139 6700243 42 16009874900972276550 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 15.11 0.86 1.11 6 3.42 0.81 -0.49 -3.79 0.31 3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1077.627 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 1 0 0 1 4