54586625 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 8 8 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 14 11 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 6 15 14 19 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 -4.8513 -3.1577 3.9445 2.9812 1.5246 -1.1672 -2.6054 5.3922 3.6857 0.7881 0.9152 -0.5577 -0.4308 -2.9239 -3.5375 3.8081 3.1343 3.2254 -2.895 5.5915 5.6064 6.093 3.7064 2.7216 4.4513 1.2485 1.4793 -1.1138 -0.8895 -2.2511 -3.9504 -2.8165 -5.4302 0.0638 1.0656 -0.2439 0.8647 0.547 -0.042 -0.3597 0.195 -1.57 -0.116 0.9152 -0.4104 0.6208 -1.8687 0.3386 -0.4082 1.0708 1.8046 0.0264 0.3587 1.1273 -0.5643 -1.4461 -2.0021 -2.3075 -0.4049 1.4298 -0.9279 0.914 -2.4145 -2.0625 -2.292 0.5155 -0.1426 -1.2669 0.2015 -0.2659 -0.0302 0.4049 0.6385 -0.0325 -0.5179 -1.012 1.1692 -0.7945 1.3867 0.62 -0.3582 1.2781 -1.334 0.2473 1.6256 -1.0971 0.5005 0.3307 -1.6059 -0.2339 -0.252 -1.953 1.9424 -1.5716 2.3273 1.2907 0.9495 -0.385 -0.7931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340ED0100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 32.053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18272368680865351256 11401426 45 16630805499986875641 11543360 7 17968668240635515260 12236239 1 15482672385772565965 124424 183 18273496788369520523 12500047 106 18334008410778097739 12815109 37 17275101721661658552 12916748 109 16950568761437329101 13571099 22 18341615906118852282 13675066 3 18342736347269941754 13690532 89 17489586761932279732 13705890 14 18335144223801431192 13760787 19 18335986449518708726 13760787 5 17489311918527732912 14252887 29 17060070246087951198 14943859 89 13984666953549275792 14993402 34 16988840588162790932 16945 1 16845022293690361080 17834072 33 17968383450192063068 17862501 102 14836400332896327270 18186145 218 18259988175668090792 19026448 4 18261393394441151112 200 152 17632857507877067876 20279233 1 17967821535441856378 20645477 56 18113899364452569917 20645477 70 18271244920227223182 22485316 2 18114179735728161066 23175994 123 18202288004281246785 23402539 116 18408597059693723437 23557571 272 18259704505968535525 23559900 14 18411417349958157256 26918003 58 18413951689699930330 4072396 5 17274820194971351511 4990 188 17167582674383565330 58051976 100 18187085091516707111 633830 44 15936413363923868438 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.95 9.21 1.27 1.12 3.46 0.44 0 1.13 0.81 0.16 -0.2 -0.6 -0.12 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 602.716 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 173.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 4 15 21 17 11 18 2 5 13 10 14 6 19 12 7 9 3 8 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 1 1 0 0 0 0 1 1 1