PC-Compounds ::= { { id { id cid 69783 }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34 }, aid2 { 2, 3, 7, 4, 8, 5, 9, 6, 10, 6, 11, 12, 15, 17, 16, 18, 19, 21, 20, 22, 13, 35, 14, 36, 14, 37, 38, 23, 39, 24, 40, 25, 41, 26, 42, 27, 43, 28, 44, 29, 45, 30, 46, 31, 47, 32, 48, 31, 49, 32, 50, 33, 51, 34, 52, 33, 53, 34, 54, 55, 56, 57, 58 }, order { single, double, single, double, single, single, single, single, single, single, double, double, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -6959, 10, -4 }, { 6958, 10, -4 }, { -13942, 10, -4 }, { 13946, 10, -4 }, { -7072, 10, -4 }, { 708, 10, -3 }, { -14227, 10, -4 }, { 14221, 10, -4 }, { -28539, 10, -4 }, { 28546, 10, -4 }, { -13939, 10, -4 }, { 13949, 10, -4 }, { -6952, 10, -4 }, { 6965, 10, -4 }, { -17643, 10, -4 }, { 17634, 10, -4 }, { -17635, 10, -4 }, { 17629, 10, -4 }, { -35378, 10, -4 }, { 35388, 10, -4 }, { -35384, 10, -4 }, { 35382, 10, -4 }, { -2459, 10, -3 }, { 24575, 10, -4 }, { -24581, 10, -4 }, { 2457, 10, -3 }, { -49323, 10, -4 }, { 49333, 10, -4 }, { -4933, 10, -3 }, { 49328, 10, -4 }, { -28058, 10, -4 }, { 28043, 10, -4 }, { -56298, 10, -4 }, { 56302, 10, -4 }, { -24789, 10, -4 }, { 248, 10, -2 }, { -12379, 10, -4 }, { 12393, 10, -4 }, { -15008, 10, -4 }, { 15, 10, -1 }, { -14994, 10, -4 }, { 14991, 10, -4 }, { -3008, 10, -3 }, { 30095, 10, -4 }, { -30092, 10, -4 }, { 30086, 10, -4 }, { -27296, 10, -4 }, { 27277, 10, -4 }, { -27282, 10, -4 }, { 27269, 10, -4 }, { -54749, 10, -4 }, { 54764, 10, -4 }, { -54762, 10, -4 }, { 54756, 10, -4 }, { -33465, 10, -4 }, { 33447, 10, -4 }, { -67156, 10, -4 }, { 6716, 10, -3 } }, y { { 2493, 10, -4 }, { 2494, 10, -4 }, { -9586, 10, -4 }, { -9582, 10, -4 }, { -21835, 10, -4 }, { -21834, 10, -4 }, { 15142, 10, -4 }, { 15147, 10, -4 }, { -9269, 10, -4 }, { -9263, 10, -4 }, { -34085, 10, -4 }, { -34084, 10, -4 }, { -46162, 10, -4 }, { -46162, 10, -4 }, { 21084, 10, -4 }, { 21092, 10, -4 }, { 21092, 10, -4 }, { 21095, 10, -4 }, { -9121, 10, -4 }, { -9116, 10, -4 }, { -9117, 10, -4 }, { -9107, 10, -4 }, { 3318, 10, -3 }, { 33191, 10, -4 }, { 33188, 10, -4 }, { 33195, 10, -4 }, { -8816, 10, -4 }, { -8809, 10, -4 }, { -881, 10, -3 }, { -8798, 10, -4 }, { 39232, 10, -4 }, { 39242, 10, -4 }, { -866, 10, -3 }, { -8649, 10, -4 }, { -34701, 10, -4 }, { -34697, 10, -4 }, { -55571, 10, -4 }, { -5557, 10, -3 }, { 16494, 10, -4 }, { 16503, 10, -4 }, { 16508, 10, -4 }, { 1651, 10, -3 }, { -9256, 10, -4 }, { -9253, 10, -4 }, { -9248, 10, -4 }, { -9238, 10, -4 }, { 37886, 10, -4 }, { 379, 10, -2 }, { 37902, 10, -4 }, { 37908, 10, -4 }, { -87, 10, -2 }, { -8694, 10, -4 }, { -8689, 10, -4 }, { -8675, 10, -4 }, { 4865, 10, -3 }, { 48663, 10, -4 }, { -8421, 10, -4 }, { -8409, 10, -4 } }, z { { -2, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 12079, 10, -4 }, { -12081, 10, -4 }, { -12082, 10, -4 }, { 1208, 10, -3 }, { 12079, 10, -4 }, { -12077, 10, -4 }, { -12082, 10, -4 }, { 12083, 10, -4 }, { 12081, 10, -4 }, { -12081, 10, -4 }, { -12078, 10, -4 }, { 12078, 10, -4 }, { 12083, 10, -4 }, { -12075, 10, -4 }, { -12076, 10, -4 }, { 12085, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 21574, 10, -4 }, { -21578, 10, -4 }, { -2158, 10, -3 }, { 21577, 10, -4 }, { 21571, 10, -4 }, { -21572, 10, -4 }, { -21576, 10, -4 }, { 21575, 10, -4 }, { 21488, 10, -4 }, { -21487, 10, -4 }, { -21482, 10, -4 }, { 21482, 10, -4 }, { 21489, 10, -4 }, { -21479, 10, -4 }, { -21479, 10, -4 }, { 21491, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { 1, 10, -3 }, { 8, 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 "0001109700000001" }, { 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 { 1398231, 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 { 30478, 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 { "10190108 129 18193864607852985291", "10675989 125 18410281520113312981", "1100329 8 18339079410019160106", "12608794 3 18269016265543637491", "12788726 201 18341060682664026924", "13140716 1 18265897045434595163", "13911987 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6997, 10, -1 }, { 927, 10, -2 }, { 603, 10, -2 }, { 13, 10, -1 }, { 0, 10, 0 }, { 13, 10, -2 }, { 0, 10, 0 }, { -148, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 62, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1606035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3313, 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 } } } } }, 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 { "48", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "6", "6 1 2 3 4 5 6 rings", "6 10 20 22 28 30 34 rings", "6 5 6 11 12 13 14 rings", "6 7 15 17 23 25 31 rings", "6 8 16 18 24 26 32 rings", "6 9 19 21 27 29 33 rings" } } }, count { heavy-atom 34, 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 } } }