PC-Compounds ::= { { id { id cid 16420628 }, 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, 47, 48 }, element { o, o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 19, 26, 31, 24, 45, 27, 6, 12, 17, 13, 32, 12, 16, 16, 27, 19, 27, 40, 11, 12, 13, 14, 15, 18, 16, 19, 20, 21, 22, 23, 33, 34, 35, 24, 36, 25, 37, 28, 38, 29, 39, 26, 26, 41, 30, 42, 30, 43, 44, 46, 47, 48 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, 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, 47, 48 }, conformers { { x { { -27757, 10, -4 }, { -60449, 10, -4 }, { -47558, 10, -4 }, { 585, 10, -3 }, { 26774, 10, -4 }, { 19268, 10, -4 }, { 19645, 10, -4 }, { 1251, 10, -3 }, { -10533, 10, -4 }, { 3605, 10, -4 }, { -7637, 10, -4 }, { 17591, 10, -4 }, { 5719, 10, -4 }, { -5036, 10, -4 }, { -21499, 10, -4 }, { 919, 10, -3 }, { 40937, 10, -4 }, { -3834, 10, -4 }, { -15696, 10, -4 }, { -28113, 10, -4 }, { -27968, 10, -4 }, { 47652, 10, -4 }, { 48168, 10, -4 }, { -41198, 10, -4 }, { -41051, 10, -4 }, { -47666, 10, -4 }, { 2888, 10, -4 }, { 61596, 10, -4 }, { 62112, 10, -4 }, { 68826, 10, -4 }, { -66337, 10, -4 }, { 22802, 10, -4 }, { -2361, 10, -4 }, { -14286, 10, -4 }, { -2147, 10, -4 }, { -23077, 10, -4 }, { -22931, 10, -4 }, { 42343, 10, -4 }, { 43174, 10, -4 }, { -17329, 10, -4 }, { -45442, 10, -4 }, { 66829, 10, -4 }, { 67745, 10, -4 }, { 79683, 10, -4 }, { -41555, 10, -4 }, { -76485, 10, -4 }, { -61007, 10, -4 }, { -67303, 10, -4 } }, y { { -23479, 10, -4 }, { 17707, 10, -4 }, { 12664, 10, -4 }, { -54308, 10, -4 }, { 12138, 10, -4 }, { 23379, 10, -4 }, { -11117, 10, -4 }, { -32538, 10, -4 }, { -38539, 10, -4 }, { 7218, 10, -4 }, { -178, 10, -3 }, { 1631, 10, -4 }, { 20565, 10, -4 }, { -1509, 10, -3 }, { 3331, 10, -4 }, { -20035, 10, -4 }, { 11782, 10, -4 }, { 31981, 10, -4 }, { -25663, 10, -4 }, { 563, 10, -3 }, { 5868, 10, -4 }, { 974, 10, -4 }, { 22239, 10, -4 }, { 10465, 10, -4 }, { 10701, 10, -4 }, { 12999, 10, -4 }, { -42351, 10, -4 }, { 623, 10, -4 }, { 21887, 10, -4 }, { 11078, 10, -4 }, { 20036, 10, -4 }, { 326, 10, -2 }, { 38278, 10, -4 }, { 2892, 10, -3 }, { 38154, 10, -4 }, { 3662, 10, -4 }, { 4127, 10, -4 }, { -7198, 10, -4 }, { 30727, 10, -4 }, { -46094, 10, -4 }, { 12442, 10, -4 }, { -7762, 10, -4 }, { 30019, 10, -4 }, { 1081, 10, -3 }, { 10363, 10, -4 }, { 23756, 10, -4 }, { 27841, 10, -4 }, { 10763, 10, -4 } }, z { { 6, 10, -2 }, { 667, 10, -4 }, { -23435, 10, -4 }, { 1458, 10, -4 }, { -277, 10, -4 }, { 121, 10, -4 }, { 216, 10, -4 }, { 828, 10, -4 }, { 1028, 10, -4 }, { 306, 10, -4 }, { 413, 10, -4 }, { 32, 10, -4 }, { 223, 10, -4 }, { 534, 10, -4 }, { 442, 10, -4 }, { 552, 10, -4 }, { -259, 10, -4 }, { 19, 10, -4 }, { 717, 10, -4 }, { -11622, 10, -4 }, { 12537, 10, -4 }, { -5976, 10, -4 }, { 548, 10, -3 }, { -11591, 10, -4 }, { 12569, 10, -4 }, { 506, 10, -4 }, { 1126, 10, -4 }, { -5952, 10, -4 }, { 5504, 10, -4 }, { -212, 10, -4 }, { 13447, 10, -4 }, { -2062, 10, -4 }, { 8858, 10, -4 }, { -93, 10, -4 }, { -887, 10, -3 }, { -21063, 10, -4 }, { 22016, 10, -4 }, { -10757, 10, -4 }, { 10076, 10, -4 }, { 1203, 10, -4 }, { 22331, 10, -4 }, { -10455, 10, -4 }, { 9987, 10, -4 }, { -202, 10, -4 }, { -30734, 10, -4 }, { 1169, 10, -3 }, { 18985, 10, -4 }, { 19197, 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 "00FA8F1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 132513, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66157, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18409451375770338669", "10411042 1 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40 18339662061403709139", "18608769 82 18340771550493922091", "20505436 4 17917430892013561549", "20554085 129 17988064635130128698", "20775438 99 16114541106660901999", "21033648 29 18270112534777378184", "21236236 1 18339922739537062982", "21279426 13 18412830188161397862", "21781051 124 17970092052559487418", "21796203 349 16684331671647223386", "23558518 356 17756707803658757624", "23559900 14 18271246123371934096", "23569917 315 18413111679680551158", "283562 15 18270963440718603576", "3178227 256 18337688467944219433", "335352 9 18411422813219919748", "340366 18 18114184202415489420", "350125 39 18193562392041222035", "38695281 34 18410293601233791674", "4015057 19 17631163263886644496", "404807 14 14829982299332270228", "4058900 60 18189336779597854721", "4073 2 18269273629534069368", "4408954 64 15724500231690731890", "4516262 110 18340765936893187893", "484989 97 18048871086133527471", "5104073 3 18267297815692045832", "5385378 56 18337679598651564921", "563151 74 18125469465678007433", "59755656 520 18412261753017703173", "6669772 16 18341054025760643942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58958, 10, -2 }, { 1373, 10, -2 }, { 48, 10, -1 }, { 104, 10, -2 }, { 71, 10, -1 }, { 807, 10, -2 }, { 27, 10, -2 }, { -1366, 10, -2 }, { -53, 10, -2 }, { -22, 10, -2 }, { -6, 10, -1 }, { -152, 10, -2 }, { -5, 10, -1 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 132518, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.01", "11 -0.03", "12 0.49", "13 -0.04", "14 0.03", "15 0.03", "16 0.65", "17 0.1", "18 0.14", "19 0.62", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.84", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 0.28", "32 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "5 -0.15", "6 -0.5", "7 -0.66", "8 -0.66", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "3 5 7 12 cation", "5 5 6 10 12 13 rings", "6 15 20 21 24 25 26 rings", "6 17 22 23 28 29 30 rings", "6 7 10 11 12 14 16 rings", "6 8 9 14 16 19 27 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }