PC-Compounds ::= { { id { id cid 56603834 }, 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, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 7, 34, 20, 4, 10, 6, 20, 20, 23, 24, 15, 8, 9, 10, 11, 13, 12, 14, 15, 16, 29, 17, 30, 18, 31, 19, 32, 33, 21, 35, 22, 36, 21, 37, 22, 38, 39, 40, 25, 41, 42, 26, 43, 44, 27, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 27352, 10, -4 }, { -35729, 10, -4 }, { -57, 10, -2 }, { -1526, 10, -3 }, { -3241, 10, -3 }, { -10949, 10, -4 }, { 18362, 10, -4 }, { 26712, 10, -4 }, { 18203, 10, -4 }, { 5304, 10, -4 }, { 20686, 10, -4 }, { 17328, 10, -4 }, { 40127, 10, -4 }, { 18935, 10, -4 }, { 2126, 10, -4 }, { 28075, 10, -4 }, { 17187, 10, -4 }, { 47517, 10, -4 }, { 18793, 10, -4 }, { -28637, 10, -4 }, { 41491, 10, -4 }, { 17918, 10, -4 }, { -43915, 10, -4 }, { -27027, 10, -4 }, { -56265, 10, -4 }, { -20922, 10, -4 }, { -64541, 10, -4 }, { -24761, 10, -4 }, { 10273, 10, -4 }, { 16567, 10, -4 }, { 45083, 10, -4 }, { 19251, 10, -4 }, { 8444, 10, -4 }, { 33879, 10, -4 }, { 23383, 10, -4 }, { 16457, 10, -4 }, { 57959, 10, -4 }, { 19268, 10, -4 }, { 47242, 10, -4 }, { 17774, 10, -4 }, { -44837, 10, -4 }, { -42561, 10, -4 }, { -20026, 10, -4 }, { -35373, 10, -4 }, { -58758, 10, -4 }, { -12774, 10, -4 }, { -62612, 10, -4 }, { -73425, 10, -4 }, { -32779, 10, -4 }, { -19874, 10, -4 } }, y { { 4941, 10, -4 }, { 22111, 10, -4 }, { 5008, 10, -4 }, { 1296, 10, -3 }, { 3077, 10, -4 }, { 22432, 10, -4 }, { 3131, 10, -4 }, { 9429, 10, -4 }, { -12538, 10, -4 }, { 93, 10, -2 }, { 18446, 10, -4 }, { -20746, 10, -4 }, { 5989, 10, -4 }, { -18196, 10, -4 }, { 19855, 10, -4 }, { 24023, 10, -4 }, { -34615, 10, -4 }, { 11566, 10, -4 }, { -32066, 10, -4 }, { 1307, 10, -3 }, { 20583, 10, -4 }, { -40275, 10, -4 }, { 5587, 10, -4 }, { -10513, 10, -4 }, { 836, 10, -4 }, { -1269, 10, -3 }, { -8391, 10, -4 }, { -22315, 10, -4 }, { 21355, 10, -4 }, { -16568, 10, -4 }, { -1045, 10, -4 }, { -12193, 10, -4 }, { 25764, 10, -4 }, { -2246, 10, -4 }, { 31032, 10, -4 }, { -41008, 10, -4 }, { 8878, 10, -4 }, { -36475, 10, -4 }, { 2492, 10, -3 }, { -51072, 10, -4 }, { 16395, 10, -4 }, { 103, 10, -3 }, { -12709, 10, -4 }, { -17441, 10, -4 }, { 5286, 10, -4 }, { -6164, 10, -4 }, { -13115, 10, -4 }, { -11372, 10, -4 }, { -29183, 10, -4 }, { -23441, 10, -4 } }, z { { 20505, 10, -4 }, { 11016, 10, -4 }, { 5436, 10, -4 }, { 10826, 10, -4 }, { -2259, 10, -4 }, { 19584, 10, -4 }, { 8959, 10, -4 }, { -2828, 10, -4 }, { 7277, 10, -4 }, { 11635, 10, -4 }, { -11599, 10, -4 }, { 1852, 10, -3 }, { -4491, 10, -4 }, { -545, 10, -3 }, { 20206, 10, -4 }, { -22033, 10, -4 }, { 17035, 10, -4 }, { -14924, 10, -4 }, { -6936, 10, -4 }, { 674, 10, -3 }, { -23696, 10, -4 }, { 4307, 10, -4 }, { -10827, 10, -4 }, { -2922, 10, -4 }, { -3924, 10, -4 }, { -16367, 10, -4 }, { -896, 10, -3 }, { -24829, 10, -4 }, { -10715, 10, -4 }, { 28522, 10, -4 }, { 2139, 10, -4 }, { -14488, 10, -4 }, { 26671, 10, -4 }, { 209, 10, -2 }, { -28876, 10, -4 }, { 25785, 10, -4 }, { -16231, 10, -4 }, { -16851, 10, -4 }, { -31824, 10, -4 }, { 3149, 10, -4 }, { -12448, 10, -4 }, { -20679, 10, -4 }, { 5154, 10, -4 }, { -1265, 10, -4 }, { 5677, 10, -4 }, { -19396, 10, -4 }, { -18528, 10, -4 }, { -3501, 10, -4 }, { -22355, 10, -4 }, { -34444, 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 "035FB4BA00000001" }, { 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 { 948521, 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 { 50807, 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 { "10759866 29 18410857629429622303", "11069576 57 18340195281224937143", "11421498 54 18411706469354539065", "11578080 2 17762595323733502456", "11725454 13 16226046747051389424", "121448 382 18199762486776644640", "12553582 1 17774705529305331757", "12788726 201 17846223211620996057", "13009979 54 17913207555459937818", "13140716 1 17698697514627285265", "13149001 5 17620758718496375208", "133893 2 18118421552692863202", "14022347 108 17561362907196109921", "14251757 17 16558482958370155468", "14863182 85 18270948081988893130", "15537594 2 18272933856224021231", "15849732 13 18040986363912407080", "16752209 62 17917993850214317993", "17138139 8 18127685139714825719", "17818456 19 17551516543961709409", "1813 80 17901659376486318394", "19319366 153 18411416236955485679", "20465049 17 18129949008660925663", "21304303 282 17321543126373125248", "22907989 373 17397864596206351340", "23419403 2 13914250930909584248", "23559900 14 17342381783237548999", "238 59 18041574567540214730", "239999 70 17274813705302433688", "25222932 49 17558522911653150015", "3004659 81 18267013973660671283", "3060560 45 18114186350093724612", "312425 83 17823129030778941349", "340366 18 17759519972077075469", "34797466 226 17385713691934919557", "404807 78 17753895218930306131", "4409770 3 17905351850449780066", "46194498 28 17821722802303119591", "474 4 18186526518240137334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54456, 10, -2 }, { 976, 10, -2 }, { 392, 10, -2 }, { 24, 10, -1 }, { 1344, 10, -2 }, { 385, 10, -2 }, { -17, 10, -2 }, { -312, 10, -2 }, { -538, 10, -2 }, { -346, 10, -2 }, { 22, 10, -2 }, { -82, 10, -2 }, { -59, 10, -2 }, { -334, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1163529, 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 { 3011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 10, 18, 61, 17, 63, 14, 13, 40, 22, 52, 21, 12, 32, 57, 3, 39, 5, 11, 8, 50, 53, 34, 49, 16, 27, 64, 51, 24, 2, 56, 55, 33, 35, 43, 26, 9, 6, 25, 44, 60, 31, 38, 58, 48, 20, 45, 29, 4, 28, 7, 15, 42, 46, 37, 41, 54, 23, 19, 30, 36, 47, 62 } } } } }, 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 { "46", "1 -0.68", "10 0.11", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.64", "21 -0.15", "22 -0.15", "23 0.44", "24 0.44", "25 -0.29", "26 -0.29", "27 -0.3", "28 -0.3", "29 0.15", "3 -0.71", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.83", "40 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 -0.71", "7 0.75", "8 -0.14", "9 -0.14" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 6 acceptor", "5 3 4 6 10 15 rings", "6 8 11 13 16 18 21 rings", "6 9 12 14 17 19 22 rings" } } }, count { heavy-atom 28, 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 } } }