54783236 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 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 6 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 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 10 22 13 23 14 24 16 17 7 15 32 17 33 11 12 15 10 17 18 19 13 27 14 28 16 16 29 20 30 21 31 21 34 35 25 36 37 38 39 40 41 42 43 26 44 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 3.3608 -4.9823 -4.6503 -6.1145 1.9546 0.1742 1.528 -2.0584 3.7956 4.2438 -2.871 -2.7028 -4.21 -4.0367 -0.7197 -4.8917 2.3423 4.7154 5.6117 6.0835 6.5316 3.4328 -5.1994 -4.8085 2.084 1.3871 -2.3752 -2.1112 -0.2439 4.3871 5.9765 -0.1191 1.8389 6.7998 7.5968 3.7808 4.1455 -5.7192 -4.2572 -5.8336 -3.8387 -5.4258 -5.3184 1.6516 0.4096 1.7724 1.2118 2.2896 -2.6091 -0.2545 -1.9609 -0.8693 -0.6274 0.0374 -0.9422 0.2624 1.2321 -1.2614 1.1593 -1.3789 0.1337 -0.1655 -1.2242 -1.9022 0.507 -1.6576 -0.453 2.4879 2.5685 -3.1941 3.1252 3.4854 2.1962 -2.1618 1.1072 -2.8494 1.4364 -1.8314 -0.0527 -2.4057 -0.2636 2.3906 3.1154 1.743 2.7853 3.4573 -3.3871 -2.5672 -4.154 3.3036 3.9437 3.3288 -0.7741 0.0296 -0.4899 -0.1718 1.2269 -0.5512 -0.6188 -0.3471 0.1878 -0.354 -0.184 -0.4487 -0.1246 -0.3939 -0.4037 -0.2254 0.3234 0.6097 -0.474 0.4896 -0.0523 -0.1415 1.3998 0.7886 -0.1918 0.8915 -0.1115 -0.5727 -0.3283 1.0296 -0.9026 -0.6574 -1.3944 0.8163 -0.148 0.8952 -0.6883 1.8984 1.9155 1.4703 1.2605 1.4417 0.6634 -1.1728 0.7877 1.8928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0343ED0400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.9122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 52.279 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18336547217533752846 10688039 33 17968095266640583828 11315181 36 18334295370681175087 11405975 8 18410857659494373817 11578080 2 13047385020437628828 12107183 9 17832419800484857035 12166972 35 18113902654703467652 12236239 1 18412261710315988942 13073987 5 18340487880156102100 13167823 11 18408601487177563215 13631057 29 18335980969552409027 14464042 87 18270684169481693136 14849402 71 18262522606359181428 14955137 171 18272933821684590710 15183329 4 18408040693518971668 15927050 60 17765712812891615044 17844677 252 18340210786008941239 18681886 176 18343012324884121290 21033648 29 17202746138387263858 21315763 129 18341050799933638559 23522609 53 17970656059101835564 23559900 14 18336818797274987505 3680242 22 18338805502827260800 4073 2 17968100858334406234 4144715 1 18411991238586808051 4214541 1 18409728448209879103 5104073 3 18411699906538555040 5776283 40 17762628686976822684 7495541 125 18410572933333012438 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.76 16.78 3.66 0.9 0.4 1.77 0.19 -4.01 1.13 -1.79 1.08 -0.2 0.07 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1042.543 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.01.18 1 8 5 15 12 9 4 7 13 11 14 10 2 3 16 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.09 14 0.09 15 -0.05 16 0.54 17 0.54 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.42 23 0.28 24 0.28 25 -0.29 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.37 34 0.15 35 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.52 7 -0.41 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 11 12 13 14 16 rings 6 9 10 18 19 20 21 rings 26 0 0 0 0 0 0 0 1 8