71159004 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 8 8 8 8 8 8 8 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 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 20 20 20 22 22 22 23 23 23 24 24 24 11 12 9 36 21 22 19 24 13 19 21 9 10 13 11 19 25 26 27 28 15 16 20 17 18 21 17 29 18 30 31 32 33 34 35 23 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 10 13 9 2 11 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 -0.5905 -3.3004 5.2493 -2.4189 -5.3606 -2.6138 5.316 -3.6019 -2.8038 -3.2055 -1.3452 0.7029 -5.0408 3.3361 1.4237 1.2984 2.7404 2.6151 -2.724 -6.0717 4.7083 6.6012 7.0167 -1.9313 -2.4216 -4.0594 -1.0258 -1.1896 1.0077 0.7411 3.2655 3.06 -6.5046 -6.855 -5.6297 -4.2426 7.2552 6.6701 6.3585 6.934 8.0474 -1.0013 -2.687 -1.7272 -1.7778 -2.5846 0.2386 3.2069 -0.8987 1.5909 0.261 -0.2706 -1.3561 1.1091 -1.3653 -1.3318 -0.4599 -0.4237 -1.0823 -1.1274 -0.6283 -0.6734 1.9608 -0.1294 0.0509 0.7068 0.851 4.1334 1.0743 1.6234 -0.3775 -2.0837 -1.2557 -1.3198 -0.4531 -0.5203 0.8511 -0.8925 -0.1283 -2.5219 -0.0131 1.6766 1.5539 -0.1081 1.2079 3.7632 4.3019 5.0818 -0.277 0.0857 0.6566 0.3016 -0.9284 -1.3319 -1.6443 0.5411 0.4954 0.9868 0.8561 -0.3522 0.1748 -0.5059 0.8157 -1.5968 0.7387 -1.6736 -0.171 1.2213 -0.5861 0.7095 2.1581 -0.6741 1.7494 1.4418 1.2002 1.6702 1.8037 -2.5095 1.6735 -2.6533 1.0091 1.2047 2.2215 -0.1337 0.2052 0.2047 2.6794 2.6799 2.2358 -1.116 -1.4473 -0.1702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DCCDC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.0262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18411134753430596544 10498660 4 18264213513365783637 10670039 82 18116736057339298956 107951 10 13542468653141564077 11036077 3 9151181965468546205 11595378 159 18114453492390035288 11796584 16 9079107857097041196 12166972 35 17023474169408749735 12236239 1 17168146762255750987 12596602 18 16732989777224423152 12838862 33 18336536154462986637 12969540 114 16702295763874542898 13402501 40 18273494580714620016 13914758 101 15792003446807838021 13965767 371 17173215291869227165 14466204 15 18335697235570035248 14739800 52 18337376176750609906 15961568 22 18266462186290926756 21315764 268 18342451552568757512 21344244 246 17837477915477412037 23035841 295 9367354734391537890 23402539 116 18336828692632237551 23557571 272 18270694085896047565 25122255 55 12107780775519999056 44062 13 9294991471330800957 469060 322 18189920668060339081 5104073 3 18189617137940954994 9849439 229 17760078519536498761 9981440 41 18186806842266340371 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452.82 15.52 2.84 1.54 15.4 3.54 -0.05 2.66 5.58 -3.84 -0.52 1.84 0.1 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 927.011 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 4 16 45 41 62 58 11 55 8 56 63 5 46 59 87 82 37 10 71 85 77 36 78 35 42 60 31 53 51 64 28 65 48 79 86 57 13 38 67 18 68 34 61 76 50 3 19 2 47 20 75 52 6 54 39 81 14 23 32 33 9 7 70 22 43 72 17 25 40 83 30 66 74 12 69 24 29 27 15 26 88 21 80 73 84 49 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.36 10 0.2 11 0.42 12 0.08 13 0.49 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.53 20 0.06 21 0.63 22 0.28 24 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.43 5 -0.57 6 -0.57 7 -0.57 8 -0.12 9 -0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 14 15 16 17 18 rings 24 0 0 0 1 1 0 0 1 8