71535506 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 8 8 8 8 8 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 10 11 17 20 18 21 19 22 8 10 11 8 9 23 24 25 26 10 27 28 12 14 29 14 15 16 30 18 31 17 32 19 19 33 34 35 36 37 38 39 40 41 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 11 29 14 30 13 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 -2.8372 -3.157 3.0717 3.8713 4.8038 -3.9089 -6.095 -5.2245 -5.149 -3.8078 -2.9421 -1.5756 0.8274 -0.5838 1.6969 1.2935 2.629 3.0325 3.4985 2.118 3.3147 5.1235 -6.9795 -6.4317 -5.1488 -5.577 -5.0923 -5.4253 -1.4573 -0.801 1.2819 0.6027 2.6409 1.3091 1.7473 4.1214 2.9656 2.538 6.1973 4.8845 4.5847 0.9813 -0.7918 2.4631 -2.1817 0.4229 -0.0985 0.0426 -0.6864 0.3054 0.4781 -0.2731 0.1826 -0.4184 -0.7168 -1.4487 0.8944 1.1769 -1.1664 0.1465 3.4562 -3.4941 0.7261 -0.5297 0.9963 -1.7549 -0.5757 -0.5525 1.2043 1.2212 -1.753 -2.4505 1.6698 4.4184 3.5374 3.2987 -4.1746 -3.8219 -3.5756 0.9226 -0.1208 1.6189 1.7042 -2.2393 -0.4059 0.4438 0.3058 -0.1435 0.678 -0.3176 1.834 1.1578 -1.144 -0.8282 -0.5484 -0.8503 -0.1909 -0.6193 -0.3325 0.0958 0.0251 -0.7788 0.4923 1.6619 0.9707 0.2529 -0.0852 -1.3476 2.5114 2.3903 -0.5473 -1.1016 -0.1491 -0.9249 -0.779 -0.0446 -1.7974 0.7846 -0.4929 1.2603 1.7248 2.3129 1.9946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04438B9200000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.9707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18413392046570451532 10366900 7 17749682834494579825 11370993 144 18114469976917505291 11545043 162 16370993105529845653 11552529 35 18196377133414469243 11595378 159 17774718675678089817 12107183 9 17836655128123083985 12236239 1 17988924478776613703 12596602 18 18060416932549502147 12633257 1 18114459058583215874 13140716 1 18192988451446098092 13533116 47 18334021579638307971 14252887 29 18187078426080755178 14341114 176 18341055137956225723 14386348 63 17022624173847953595 14739800 52 17203032071908903522 14849402 71 18198900512795563384 14863182 85 18335139778980311222 15081414 286 18410851054293719140 15183329 4 11098121298348875923 15475509 8 18200612362521825340 15475509 84 17771903840549915776 15842332 3 18059283374779099367 16752209 62 14129057032654380321 1813 80 18197227940549588798 18785283 64 17968661656635793324 19377110 9 18059288872569534399 20511986 3 18130777937538606801 20715895 44 17625835864237124169 20739085 24 18341336578847537374 21033648 29 17531512270187410693 21065198 48 18202003192505155371 21065201 7 15791720876635643983 23557571 272 16588013602929881573 23559900 14 14996285868195196797 2838139 119 15480676888797324616 312425 54 18041012717699866971 341906 21 15984818208048779971 3421961 26 18264485092690884634 3472631 163 16415477181458157153 38570 142 18123493806064895964 465052 167 17312812772214788650 474 4 18339081613273761052 5104073 3 18192139417646760424 5758199 1 18271238426652967776 602551 16 15502377845818432401 633830 44 18198913693558902556 7495541 125 16950563311429766372 960060 61 8070024463050223011 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 418.42 12.92 2.61 1.5 11.45 0.08 -0.21 -0.62 -5.37 -5.04 0.19 1.43 0.16 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 878.376 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 4 1 19 15 17 18 20 8 23 13 2 11 21 5 22 9 14 12 6 3 16 7 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 10 0.57 11 0.62 12 -0.14 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.57 20 0.28 21 0.28 22 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.36 6 -0.42 8 0.3 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 8 9 10 rings 6 13 15 16 17 18 19 rings 22 0 0 0 1 1 0 0 1 2