PC-Compounds ::= { { id { id cid 15473392 }, atoms { aid { 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 }, element { f, f, f, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 28, 28, 28, 18, 10, 15, 16, 11, 15, 15, 18, 20, 16, 19, 17, 19, 37, 11, 12, 29, 13, 30, 14, 31, 32, 14, 33, 34, 35, 36, 17, 18, 21, 38, 39, 40, 22, 41, 42, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 28 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 13, below 30, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 69993, 10, -4 }, { 61148, 10, -4 }, { 56141, 10, -4 }, { -2398, 10, -3 }, { -28862, 10, -4 }, { -49332, 10, -4 }, { -37299, 10, -4 }, { -7243, 10, -4 }, { -4179, 10, -4 }, { -32438, 10, -4 }, { -46617, 10, -4 }, { -24064, 10, -4 }, { -46067, 10, -4 }, { -3139, 10, -3 }, { -38738, 10, -4 }, { -17828, 10, -4 }, { -16273, 10, -4 }, { -25793, 10, -4 }, { 844, 10, -4 }, { -48006, 10, -4 }, { 13904, 10, -4 }, { 25687, 10, -4 }, { 29531, 10, -4 }, { 32121, 10, -4 }, { 40312, 10, -4 }, { 42904, 10, -4 }, { 46999, 10, -4 }, { 58527, 10, -4 }, { -32553, 10, -4 }, { -5441, 10, -3 }, { -13667, 10, -4 }, { -23998, 10, -4 }, { -49035, 10, -4 }, { -52575, 10, -4 }, { -28952, 10, -4 }, { -28815, 10, -4 }, { 243, 10, -4 }, { -57194, 10, -4 }, { -45667, 10, -4 }, { -49634, 10, -4 }, { 15666, 10, -4 }, { 1367, 10, -3 }, { 24362, 10, -4 }, { 28983, 10, -4 }, { 43334, 10, -4 }, { 48047, 10, -4 } }, y { { 721, 10, -4 }, { 20579, 10, -4 }, { 6528, 10, -4 }, { -33447, 10, -4 }, { 3519, 10, -4 }, { 5911, 10, -4 }, { -14325, 10, -4 }, { -37, 10, -3 }, { -20532, 10, -4 }, { 16484, 10, -4 }, { 18018, 10, -4 }, { 27733, 10, -4 }, { 3045, 10, -3 }, { 31689, 10, -4 }, { -1675, 10, -4 }, { -3728, 10, -4 }, { -1612, 10, -3 }, { -22395, 10, -4 }, { -10734, 10, -4 }, { -1922, 10, -3 }, { -12324, 10, -4 }, { -7086, 10, -4 }, { 606, 10, -3 }, { -15659, 10, -4 }, { 10859, 10, -4 }, { -10861, 10, -4 }, { 2399, 10, -4 }, { 7525, 10, -4 }, { 16788, 10, -4 }, { 18815, 10, -4 }, { 24952, 10, -4 }, { 36286, 10, -4 }, { 39243, 10, -4 }, { 29825, 10, -4 }, { 24742, 10, -4 }, { 41803, 10, -4 }, { -29353, 10, -4 }, { -1993, 10, -3 }, { -28995, 10, -4 }, { -12005, 10, -4 }, { -22871, 10, -4 }, { -715, 10, -3 }, { 12709, 10, -4 }, { -25988, 10, -4 }, { 21221, 10, -4 }, { -17529, 10, -4 } }, z { { -7457, 10, -4 }, { -7356, 10, -4 }, { -23256, 10, -4 }, { -1249, 10, -3 }, { 4664, 10, -4 }, { -4958, 10, -4 }, { -95, 10, -2 }, { 1509, 10, -3 }, { 5953, 10, -4 }, { 9652, 10, -4 }, { 3503, 10, -4 }, { 3573, 10, -4 }, { -534, 10, -3 }, { -9189, 10, -4 }, { -34, 10, -2 }, { 7164, 10, -4 }, { 1383, 10, -4 }, { -7453, 10, -4 }, { 14151, 10, -4 }, { -18091, 10, -4 }, { 20825, 10, -4 }, { 12707, 10, -4 }, { 14291, 10, -4 }, { 4031, 10, -4 }, { 6853, 10, -4 }, { -3406, 10, -4 }, { -1995, 10, -4 }, { -995, 10, -3 }, { 20597, 10, -4 }, { 11154, 10, -4 }, { 1606, 10, -4 }, { 10443, 10, -4 }, { 502, 10, -4 }, { -14115, 10, -4 }, { -17311, 10, -4 }, { -12462, 10, -4 }, { 3723, 10, -4 }, { -12187, 10, -4 }, { -22368, 10, -4 }, { -26158, 10, -4 }, { 23337, 10, -4 }, { 3051, 10, -3 }, { 21144, 10, -4 }, { 2871, 10, -4 }, { 8099, 10, -4 }, { -10276, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00EC1AF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 564427, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 41432, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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40 15068619384033711504", "18608769 82 18261684786560743387", "19377110 9 9943514229305036146", "20101258 96 18120939662244459043", "20693207 138 17489294343321175971", "21033648 144 17167859746940176666", "21033650 10 18413388743788184986", "21641784 216 18265310924881074813", "21756936 100 18040440988078905410", "22122407 14 15864062170063547391", "22393880 68 18059855086840304730", "22907989 373 18195501763418283197", "23559900 14 17632286904687525888", "24771750 20 17914619354719287495", "249057 25 18042102337295507314", "255183 451 17480003634199139447", "2838139 119 18260269655483158968", "312425 83 18340775832212390934", "314194 84 13686299089275217706", "3298306 158 17489580121982140039", "3388396 114 17614855436193505404", "3552219 110 16662640880407509115", "38570 142 17895768296437567266", "392239 28 8142077680437270812", "393628 179 17977385268439585396", "445580 204 18259987085326847484", "46194498 28 17631449145704989600", "469060 322 14346085277574577419", "474 4 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 6, 4, 7, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.34", "10 0.37", "11 0.25", "15 0.56", "16 0.31", "17 -0.24", "18 0.71", "19 0.01", "2 -0.34", "20 0.3", "21 0.32", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 1.16", "3 -0.34", "37 0.27", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.5", "6 -0.7", "7 -0.42", "8 -0.57", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 4 acceptor", "1 9 donor", "3 8 9 19 cation", "5 10 11 12 13 14 rings", "5 5 6 10 11 15 rings", "5 8 9 16 17 19 rings", "6 22 23 24 25 26 27 rings", "6 5 7 15 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }