PC-Compounds ::= { { id { id cid 54676672 }, 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 { cl, o, o, o, n, n, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 15, 44, 12, 20, 7, 10, 12, 20, 22, 43, 8, 28, 29, 9, 30, 31, 13, 32, 33, 11, 16, 15, 17, 14, 18, 34, 35, 15, 20, 19, 36, 21, 37, 38, 39, 40, 21, 41, 42, 23, 24, 25, 26, 45, 27, 46, 27, 47, 48 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 { { -37858, 10, -4 }, { -113, 10, -2 }, { 566, 10, -3 }, { -20206, 10, -4 }, { 2084, 10, -3 }, { -2514, 10, -3 }, { 32284, 10, -4 }, { 3779, 10, -3 }, { 49797, 10, -4 }, { 23177, 10, -4 }, { 12237, 10, -4 }, { 8, 10, -1 }, { 55555, 10, -4 }, { -3554, 10, -4 }, { -1438, 10, -4 }, { 36182, 10, -4 }, { 1457, 10, -3 }, { 67291, 10, -4 }, { 38316, 10, -4 }, { -17241, 10, -4 }, { 27508, 10, -4 }, { -38708, 10, -4 }, { -45548, 10, -4 }, { -45237, 10, -4 }, { -58919, 10, -4 }, { -58609, 10, -4 }, { -6545, 10, -3 }, { 39912, 10, -4 }, { 29171, 10, -4 }, { 29897, 10, -4 }, { 40678, 10, -4 }, { 57567, 10, -4 }, { 46768, 10, -4 }, { 58855, 10, -4 }, { 47791, 10, -4 }, { 45059, 10, -4 }, { 6478, 10, -4 }, { 75373, 10, -4 }, { 64238, 10, -4 }, { 7126, 10, -3 }, { 48425, 10, -4 }, { 29116, 10, -4 }, { -20965, 10, -4 }, { -962, 10, -3 }, { -40721, 10, -4 }, { -64395, 10, -4 }, { -63709, 10, -4 }, { -75861, 10, -4 } }, y { { -1883, 10, -4 }, { -25383, 10, -4 }, { 1703, 10, -3 }, { 4889, 10, -4 }, { 813, 10, -4 }, { 922, 10, -4 }, { 962, 10, -3 }, { 15167, 10, -4 }, { 24307, 10, -4 }, { -12455, 10, -4 }, { -20957, 10, -4 }, { 5643, 10, -4 }, { 29566, 10, -4 }, { -3618, 10, -4 }, { -16111, 10, -4 }, { -1723, 10, -3 }, { -34029, 10, -4 }, { 38926, 10, -4 }, { -30206, 10, -4 }, { 124, 10, -3 }, { -38611, 10, -4 }, { 4826, 10, -4 }, { 3969, 10, -4 }, { 9584, 10, -4 }, { 7869, 10, -4 }, { 13484, 10, -4 }, { 12627, 10, -4 }, { 435, 10, -3 }, { 18026, 10, -4 }, { 2085, 10, -3 }, { 7207, 10, -4 }, { 18795, 10, -4 }, { 32731, 10, -4 }, { 21181, 10, -4 }, { 34917, 10, -4 }, { -11224, 10, -4 }, { -41073, 10, -4 }, { 33796, 10, -4 }, { 47602, 10, -4 }, { 42558, 10, -4 }, { -33729, 10, -4 }, { -48738, 10, -4 }, { -2389, 10, -4 }, { -29197, 10, -4 }, { 10578, 10, -4 }, { 7262, 10, -4 }, { 17192, 10, -4 }, { 15664, 10, -4 } }, z { { 2848, 10, -3 }, { -553, 10, -4 }, { -14321, 10, -4 }, { -21768, 10, -4 }, { -7671, 10, -4 }, { 916, 10, -4 }, { -9961, 10, -4 }, { 3122, 10, -4 }, { 674, 10, -4 }, { -2911, 10, -4 }, { -663, 10, -4 }, { -10205, 10, -4 }, { 1382, 10, -3 }, { -7763, 10, -4 }, { -3227, 10, -4 }, { -409, 10, -4 }, { 4035, 10, -4 }, { 11412, 10, -4 }, { 4242, 10, -4 }, { -10453, 10, -4 }, { 6467, 10, -4 }, { 2035, 10, -4 }, { 1416, 10, -3 }, { -9336, 10, -4 }, { 14915, 10, -4 }, { -858, 10, -3 }, { 3545, 10, -4 }, { -15806, 10, -4 }, { -16282, 10, -4 }, { 8215, 10, -4 }, { 10054, 10, -4 }, { -4763, 10, -4 }, { -5663, 10, -4 }, { 20063, 10, -4 }, { 19411, 10, -4 }, { -2104, 10, -4 }, { 5773, 10, -4 }, { 61, 10, -2 }, { 5477, 10, -4 }, { 20944, 10, -4 }, { 6072, 10, -4 }, { 10043, 10, -4 }, { 9591, 10, -4 }, { 8228, 10, -4 }, { -19095, 10, -4 }, { 24286, 10, -4 }, { -17426, 10, -4 }, { 4131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424CC000000001" }, { 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 { 796012, 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 { 40621, 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 { "10006869 2 18130505219542114449", "10319926 262 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18334867070242582083", "21927370 108 17908982107407034802", "22122407 14 18127986217508006849", "22182313 1 17677319511799433278", "23559900 14 17241622627931313855", "23845131 108 18336263547887231146", "244849 19 17460294582430991783", "249999 5 18408884010690478146", "283562 15 17834663169462882470", "2838139 119 16773530957316709768", "3178227 256 18334572409710932778", "3411729 13 18411416220160043064", "3421961 26 18115593625549731126", "38570 142 18059305348148361012", "5104073 3 18334860523979414331", "5385378 56 18409443692342579168", "563151 74 18410859871328821369", "58807428 26 18261383508085760146", "6679774 75 17603589664826504498", "9896288 288 17829042462433340282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52995, 10, -2 }, { 1495, 10, -2 }, { 421, 10, -2 }, { 169, 10, -2 }, { 795, 10, -2 }, { 155, 10, -2 }, { 64, 10, -2 }, { -1578, 10, -2 }, { 604, 10, -2 }, { -105, 10, -1 }, { 152, 10, -2 }, { 179, 10, -2 }, { -61, 10, -2 }, { 146, 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 { 1126486, 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 { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 46, 47, 68, 32, 96, 56, 97, 49, 25, 33, 84, 11, 50, 29, 12, 88, 48, 69, 94, 38, 27, 98, 93, 34, 95, 89, 53, 66, 22, 14, 73, 35, 80, 87, 4, 45, 74, 64, 59, 75, 40, 6, 13, 21, 16, 36, 79, 3, 65, 63, 42, 55, 71, 5, 39, 70, 10, 20, 41, 44, 7, 77, 83, 31, 24, 62, 23, 19, 90, 76, 61, 58, 60, 8, 43, 85, 92, 37, 28, 81, 17, 54, 2, 51, 18, 78, 9, 30, 86, 82, 26, 52, 15, 91, 67, 57 } } } } }, 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 { "33", "1 -0.18", "10 0.12", "11 0.03", "12 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.53", "20 0.62", "21 -0.15", "22 0.12", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.37", "44 0.45", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "6 -0.55", "7 0.3" } }, { 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 { 7, 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 { "8", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 10 11 16 17 19 21 rings", "6 22 23 24 25 26 27 rings", "6 5 10 11 12 14 15 rings" } } }, count { heavy-atom 27, 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 7 } } }