PC-Compound ::= { id { id cid 53245544 }, 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, 49, 50 }, element { o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 29, 5, 9, 10, 4, 8, 11, 6, 12, 8, 13, 8, 9, 11, 30, 14, 31, 32, 15, 16, 33, 17, 34, 18, 19, 20, 21, 17, 35, 25, 36, 26, 37, 23, 38, 24, 39, 23, 24, 28, 40, 41, 27, 42, 27, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 49, 50 }, conformers { { x { { 5251, 10, -3 }, { 8, 10, -1 }, { -9467, 10, -4 }, { -23451, 10, -4 }, { 16892, 10, -4 }, { 11788, 10, -4 }, { -11239, 10, -4 }, { -2621, 10, -4 }, { -5624, 10, -4 }, { 13553, 10, -4 }, { -24422, 10, -4 }, { 3077, 10, -3 }, { 20046, 10, -4 }, { 20118, 10, -4 }, { -36963, 10, -4 }, { 39085, 10, -4 }, { 33744, 10, -4 }, { 33627, 10, -4 }, { 12694, 10, -4 }, { -38362, 10, -4 }, { -47525, 10, -4 }, { -60888, 10, -4 }, { -50324, 10, -4 }, { -59488, 10, -4 }, { 39714, 10, -4 }, { 18781, 10, -4 }, { 32291, 10, -4 }, { -73677, 10, -4 }, { 60438, 10, -4 }, { -11369, 10, -4 }, { 20328, 10, -4 }, { 5621, 10, -4 }, { 35565, 10, -4 }, { 15989, 10, -4 }, { 39661, 10, -4 }, { 3953, 10, -3 }, { 2136, 10, -4 }, { -306, 10, -2 }, { -46614, 10, -4 }, { -51333, 10, -4 }, { -67637, 10, -4 }, { 50219, 10, -4 }, { 12996, 10, -4 }, { 37025, 10, -4 }, { -7328, 10, -3 }, { -82196, 10, -4 }, { -75582, 10, -4 }, { 70841, 10, -4 }, { 59997, 10, -4 }, { 57832, 10, -4 } }, y { { -15851, 10, -4 }, { 3835, 10, -4 }, { -28612, 10, -4 }, { -24597, 10, -4 }, { -6618, 10, -4 }, { -1831, 10, -3 }, { -8216, 10, -4 }, { -19122, 10, -4 }, { 2469, 10, -4 }, { 15811, 10, -4 }, { -1294, 10, -3 }, { -61, 10, -2 }, { -28881, 10, -4 }, { 24571, 10, -4 }, { -5704, 10, -4 }, { -16669, 10, -4 }, { -28005, 10, -4 }, { 27834, 10, -4 }, { 29431, 10, -4 }, { 2826, 10, -4 }, { -7341, 10, -4 }, { 808, 10, -3 }, { 9718, 10, -4 }, { -45, 10, -3 }, { 35956, 10, -4 }, { 37553, 10, -4 }, { 40816, 10, -4 }, { 15451, 10, -4 }, { -26936, 10, -4 }, { 11125, 10, -4 }, { 13249, 10, -4 }, { 21717, 10, -4 }, { 2164, 10, -4 }, { -37766, 10, -4 }, { -36498, 10, -4 }, { 24343, 10, -4 }, { 27119, 10, -4 }, { 3969, 10, -4 }, { -13902, 10, -4 }, { 1626, 10, -3 }, { -1786, 10, -4 }, { 3854, 10, -3 }, { 41363, 10, -4 }, { 47155, 10, -4 }, { 25182, 10, -4 }, { 982, 10, -3 }, { 17052, 10, -4 }, { -24593, 10, -4 }, { -28321, 10, -4 }, { -36062, 10, -4 } }, z { { 5419, 10, -4 }, { 8781, 10, -4 }, { -9268, 10, -4 }, { -9168, 10, -4 }, { 5044, 10, -4 }, { -1168, 10, -4 }, { 84, 10, -3 }, { -3495, 10, -4 }, { 644, 10, -3 }, { 15026, 10, -4 }, { -3205, 10, -4 }, { 7141, 10, -4 }, { -5082, 10, -4 }, { 4718, 10, -4 }, { -1122, 10, -4 }, { 3249, 10, -4 }, { -2837, 10, -4 }, { 5912, 10, -4 }, { -6045, 10, -4 }, { 9826, 10, -4 }, { -10083, 10, -4 }, { 2852, 10, -4 }, { 11813, 10, -4 }, { -8096, 10, -4 }, { -3657, 10, -4 }, { -15614, 10, -4 }, { -14418, 10, -4 }, { 4982, 10, -4 }, { 1215, 10, -4 }, { 9469, 10, -4 }, { 2327, 10, -3 }, { 19827, 10, -4 }, { 12213, 10, -4 }, { -9834, 10, -4 }, { -6072, 10, -4 }, { 14338, 10, -4 }, { -7106, 10, -4 }, { 17312, 10, -4 }, { -187, 10, -2 }, { 20434, 10, -4 }, { -15162, 10, -4 }, { -2699, 10, -4 }, { -23979, 10, -4 }, { -21859, 10, -4 }, { -14, 10, -4 }, { 102, 10, -3 }, { 15649, 10, -4 }, { 3705, 10, -4 }, { -9642, 10, -4 }, { 6683, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C766800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1234642, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4701, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18266459983009542483", "10074138 170 15594098728178394139", "102385 1 18047474701665427634", "10483366 6 18336280015561841204", "10675989 125 18263931102324404316", "10688039 33 18118685418377837694", "10763959 59 18262510391456010165", "10937287 8 17832427866275559804", "11227688 84 17046254053093314406", "11578080 2 16589456243958674242", "12107698 1 18261671468373761609", "12166972 35 18343579608211156931", "12173636 292 17257646150174474748", "12422481 6 17897419865860901936", "13540713 5 18198893889438605679", "13590594 115 18263364694151637216", "14020679 6 18113059337221270947", "14068700 675 18130507427529247352", "14117953 113 18272091531380098598", "14790565 3 17905048410383109292", "15064981 194 18201726159357812247", "15082195 135 18050266348918545343", "15163728 17 17972893732419658092", "15439362 3 18335985388994427252", "15475509 8 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18334292055071989165", "474 4 18262230153102475681", "5081480 168 18408322168279496372", "513532 50 17632301211292621356", "57724786 102 18407760348509283713", "6034566 193 17682689767451161373", "9981440 41 17761487393578812568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57599, 10, -2 }, { 1365, 10, -2 }, { 499, 10, -2 }, { 118, 10, -2 }, { 1967, 10, -2 }, { 358, 10, -2 }, { 6, 10, -2 }, { 105, 10, -2 }, { -95, 10, -2 }, { -892, 10, -2 }, { 201, 10, -2 }, { 11, 10, -2 }, { 65, 10, -2 }, { -186, 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 { 1286429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 8, 4, 3, 6, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.36", "10 0.51", "11 0.35", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.28", "3 -0.45", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.45", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.1", "6 0.09", "7 0.03", "8 0.35", "9 -0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 acceptor", "5 3 4 7 8 11 rings", "6 14 18 19 25 26 27 rings", "6 15 20 21 22 23 24 rings", "6 2 5 6 7 8 9 rings", "6 5 6 12 13 16 17 rings" } } }, count { heavy-atom 29, 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 1 } }