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1.8408 -2.2353 -0.9967 0.6555 0.5656 1.4426 -0.22 -0.3924 1.2831 0.9367 -0.1011 0.2422 -0.4293 -0.9523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039AB0F900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.0169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18334303032734708356 100830 39 18411421721554525120 10165383 225 17704362074407589267 10670039 82 18342452660221510897 10917259 128 18339624678436250064 10917259 69 18267026043067587504 11101153 10 18120371218663407879 11211813 163 18341334379961327596 11273773 118 18341338833209696818 11477941 20 17985531489378629503 11761917 142 18341038671405905552 12107183 9 18047176463035481826 12390115 104 18186799188302263114 13690498 29 17844239859600457303 13761468 95 17988373589587401177 13782708 43 9655584002716000558 14251764 75 18123755245293483577 14347329 18 18411692175797979832 14664723 55 18336551516617285412 15064981 113 17845638253759421415 15183329 4 18343018917664052294 15198563 99 18057302055701306807 155225 6 17907298754809841849 15604295 49 18126563651837258856 15876981 60 18264208178889724271 16120349 67 18130229238060112593 16992727 255 18341335488000243056 17913733 40 15213008354662499600 18927931 339 13901641778079505487 19304152 47 17604153623559208393 21223535 225 18409726275405073636 21756936 100 18260550039111305075 21774942 28 18410852162775173976 21859007 373 18130491016765106240 22956985 138 8212698183019633359 23198884 109 18335419131657790226 23559900 14 15338552877493237842 23569914 152 17268643002051585166 2838139 119 18412262848397822408 312425 54 8646229055288855110 38570 142 18187929434942648434 397830 11 7925624476468657254 4015057 19 13470116467038742962 4098825 35 18411984667856765302 50677037 204 18188766270782327908 5104073 3 17240755203683440770 531348 171 18272650177433729030 57724786 102 18049154467848435339 5937810 71 17532104959327872300 6328613 192 18335417942030320822 636775 72 18263643038925675856 7288768 16 17895479125058797651 7808743 9 18339918226185629667 9980921 221 18337126639293903436 9982175 49 17749685072516252004 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 560.83 20.26 5.19 1.35 40.53 6.17 -0.13 15.49 -4.48 -10.98 0.81 -1 -0.7 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1163.146 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 22 100 58 60 14 29 66 43 98 95 56 33 73 50 36 35 68 59 82 86 47 90 40 75 77 97 62 55 74 30 84 61 64 23 3 28 52 85 44 65 15 78 7 24 93 57 88 11 6 49 94 83 69 51 81 80 96 17 53 48 18 16 76 31 99 71 26 70 89 34 45 20 72 13 42 41 92 67 63 27 8 39 21 12 2 37 32 79 19 38 54 5 25 4 9 91 87 46 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 1.45 10 0.36 11 0.27 12 0.27 13 0.33 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.19 20 -0.15 21 0.14 23 0.12 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.65 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.81 8 -0.55 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 6 14 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 6 6 7 9 10 11 12 rings 29 0 0 0 0 0 0 0 1 3