71032210 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 47 48 49 50 51 52 53 54 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 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 27 28 28 29 29 29 30 30 30 14 20 27 25 48 28 30 27 9 10 14 11 19 9 11 12 31 32 11 15 13 17 19 21 16 18 33 18 20 22 34 35 23 24 36 37 25 38 39 40 41 42 43 44 26 45 26 46 28 29 47 49 50 51 52 53 54 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 28 4 27 29 47 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 47 48 49 50 51 52 53 54 -2.1275 -4.4311 7.9534 -7.704 -6.4774 -0.205 2.794 2.0375 0.7504 0.4322 1.8453 3.3058 4.3424 -1.5576 -0.2354 -2.329 3.5271 -1.6697 4.0408 -3.8035 5.659 4.166 -2.288 5.0836 6.6796 6.3916 -5.7886 -6.3159 -6.1341 -7.9418 0.7566 0.4348 0.2656 4.1365 2.5825 -3.9686 -4.2701 5.92 3.5239 4.3044 5.1423 -1.9288 -2.0197 -3.379 4.8869 7.1799 -5.7813 7.9718 -6.5782 -5.0769 -6.6384 -9.0231 -7.5624 -7.4943 1.6046 -0.1786 0.308 0.775 -0.1635 0.394 -1.4954 0.8027 1.5141 -0.8224 -0.5712 1.2893 0.3672 0.5251 -1.9744 -0.7802 2.7661 -1.9531 -1.0242 -0.6178 0.8017 3.2429 -3.3215 -1.9182 -0.1199 -1.4792 0.0144 0.5111 -0.5288 2.0323 2.0815 2.1446 -2.9289 3.0716 3.3059 0.117 -1.5474 1.8556 3.0093 4.3287 2.7873 -3.8456 -3.9184 -3.3077 -2.9888 -2.208 1.4285 1.2798 -0.1821 -0.7513 -1.4653 2.1593 2.8441 2.0921 0.943 -0.0723 -0.9239 -1.2042 0.9915 0.5466 -0.0622 0.1584 0.4164 0.3877 0.1424 -0.0522 -0.2727 0.7948 0.4674 0.8791 -0.0378 0.7276 -0.2693 1.1169 -0.4935 1.2632 0.813 -0.4894 -0.7106 -0.7086 -0.0048 -1.3356 -2.4273 -0.5838 1.3518 -0.4202 0.345 -0.8967 -0.1752 1.9155 1.4551 -0.5135 2.1198 1.2349 1.4496 1.7054 -0.0666 0.8521 -0.4931 -0.8769 -1.6113 -0.8903 -3.3665 -2.6021 -2.1629 -0.4805 -1.2126 0.4119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BDD9200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14418130696039343765 106641 1 8070017879429639973 10763959 59 17967535691887709853 10835480 77 18340206409727638064 11963148 33 10951764145017233740 12236239 1 17418375800411300121 12838862 33 18412536631652523946 13533116 47 18202566198409456144 13540713 4 18124031492830154523 13878862 14 18339911714841694268 14170010 4 18343021104029220504 14415361 349 17346326994789487086 14931854 50 18410865330590872574 15142383 8 17676205775973266542 15183329 4 18411698768825836667 15439362 3 17025735925643001628 15849732 13 17748832916702326767 190975 80 10015574009106336093 21033648 29 17822569507518039432 21133410 127 17539688418830099021 21267235 1 18339661013468890970 21279426 13 18410014376709265395 21585482 111 17970625179052336077 21792934 111 18412820293168762032 21859007 373 18041544880505244852 221357 26 18411982438589163164 2215653 11 18413393137798294702 23559900 14 18340770450576002288 23576562 1 18188207736486894351 249057 25 17203339909073493848 249057 3 18411422830077866406 2838139 119 18413389835116052653 29717793 49 17989490709984926341 3004659 81 18335703870914563008 335352 9 18411144657978401198 350125 39 18410865382199064944 3633792 109 18343021073131051753 3663271 9 11530478905427196197 4015057 19 18201158866338198857 4073 2 18115598196133510250 5104073 3 18196947762795270882 563151 97 18194124019614273361 58902169 19 17917706907385466165 59755656 215 18334859398676499950 6698420 124 18412272736029645755 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.08 20.98 2.74 1.27 16.91 0.29 0.43 5.3 10.24 -1.43 -0.79 1.83 0.01 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1266.587 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 31 72 59 79 17 21 49 61 50 23 68 43 67 70 27 56 15 4 37 74 55 69 41 20 8 10 40 63 54 76 24 71 11 33 62 58 75 5 60 13 53 78 36 3 6 19 73 26 32 57 30 42 12 45 66 47 14 25 44 38 39 7 48 29 34 65 64 2 22 18 9 16 35 46 77 51 28 52 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.08 11 0.34 12 -0.14 14 0.62 15 -0.15 16 -0.12 17 0.14 18 -0.14 19 0.31 2 -0.43 20 0.42 21 -0.15 23 0.14 24 -0.15 25 0.08 26 -0.15 27 0.66 28 0.34 3 -0.53 30 0.28 33 0.15 38 0.15 4 -0.56 45 0.15 46 0.15 48 0.45 5 -0.57 6 -0.47 7 -0.62 8 -0.14 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 22 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 8 9 10 11 rings 6 13 19 21 24 25 26 rings 6 6 10 14 15 16 18 rings 6 7 8 11 12 13 19 rings 30 1 1 0 0 0 0 0 1 3