PC-Compounds ::= { { id { id cid 2841620 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 17, 24, 12, 17, 6, 7, 9, 11, 26, 27, 12, 17, 9, 10, 13, 12, 14, 15, 16, 19, 28, 20, 29, 21, 30, 22, 31, 21, 22, 23, 20, 32, 33, 34, 35, 36, 37, 38, 25, 39, 40, 41, 42, 43 }, order { double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 4501, 10, -4 }, { 2514, 10, -4 }, { 24278, 10, -4 }, { -9121, 10, -4 }, { 1609, 10, -4 }, { -11336, 10, -4 }, { 6626, 10, -4 }, { 22307, 10, -4 }, { 9126, 10, -4 }, { 27477, 10, -4 }, { -22563, 10, -4 }, { 19824, 10, -4 }, { 29673, 10, -4 }, { 40024, 10, -4 }, { -2999, 10, -3 }, { -25521, 10, -4 }, { -107, 10, -3 }, { -43454, 10, -4 }, { 4217, 10, -3 }, { 47341, 10, -4 }, { -40455, 10, -4 }, { -35986, 10, -4 }, { -54646, 10, -4 }, { -4154, 10, -4 }, { 824, 10, -4 }, { -13721, 10, -4 }, { -10508, 10, -4 }, { 25865, 10, -4 }, { 44271, 10, -4 }, { -28288, 10, -4 }, { -20024, 10, -4 }, { 47866, 10, -4 }, { 57069, 10, -4 }, { -46304, 10, -4 }, { -38275, 10, -4 }, { -52686, 10, -4 }, { -63984, 10, -4 }, { -55965, 10, -4 }, { -201, 10, -3 }, { -14963, 10, -4 }, { -4078, 10, -4 }, { -1089, 10, -4 }, { 11651, 10, -4 } }, y { { 20674, 10, -4 }, { -31682, 10, -4 }, { -16203, 10, -4 }, { -2269, 10, -3 }, { -72, 10, -3 }, { -1883, 10, -4 }, { -9843, 10, -4 }, { 13869, 10, -4 }, { 1195, 10, -3 }, { 4286, 10, -4 }, { 4384, 10, -4 }, { -7896, 10, -4 }, { 25459, 10, -4 }, { 6237, 10, -4 }, { -3301, 10, -4 }, { 17862, 10, -4 }, { -22047, 10, -4 }, { 1604, 10, -3 }, { 27383, 10, -4 }, { 17781, 10, -4 }, { 2539, 10, -4 }, { 23701, 10, -4 }, { 22282, 10, -4 }, { -44228, 10, -4 }, { -53955, 10, -4 }, { -12397, 10, -4 }, { 2581, 10, -4 }, { 33102, 10, -4 }, { -1105, 10, -4 }, { -1394, 10, -3 }, { 23964, 10, -4 }, { 36373, 10, -4 }, { 19281, 10, -4 }, { -3572, 10, -4 }, { 34211, 10, -4 }, { 32887, 10, -4 }, { 21406, 10, -4 }, { 17454, 10, -4 }, { -48146, 10, -4 }, { -42802, 10, -4 }, { -63675, 10, -4 }, { -50088, 10, -4 }, { -55343, 10, -4 } }, z { { -17288, 10, -4 }, { -4403, 10, -4 }, { 15785, 10, -4 }, { 13479, 10, -4 }, { -7254, 10, -4 }, { -14905, 10, -4 }, { 1283, 10, -4 }, { -374, 10, -3 }, { -10003, 10, -4 }, { 4912, 10, -4 }, { -7244, 10, -4 }, { 7939, 10, -4 }, { -6512, 10, -4 }, { 10828, 10, -4 }, { 1678, 10, -4 }, { -9086, 10, -4 }, { 4403, 10, -4 }, { 7002, 10, -4 }, { -618, 10, -4 }, { 8042, 10, -4 }, { 8815, 10, -4 }, { -1949, 10, -4 }, { 14628, 10, -4 }, { -2658, 10, -4 }, { -13135, 10, -4 }, { -16974, 10, -4 }, { -24899, 10, -4 }, { -13235, 10, -4 }, { 17623, 10, -4 }, { 2777, 10, -4 }, { -16177, 10, -4 }, { -2784, 10, -4 }, { 12632, 10, -4 }, { 15639, 10, -4 }, { -3502, 10, -4 }, { 16551, 10, -4 }, { 8987, 10, -4 }, { 24372, 10, -4 }, { 7349, 10, -4 }, { -3768, 10, -4 }, { -12093, 10, -4 }, { -23199, 10, -4 }, { -12269, 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 "002B5C1400000001" }, { 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 { 702265, 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 { 30469, 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 17394195525909783019", "11552529 35 17979065312945666932", "12035758 1 18265041445832807786", "12422481 6 17971444374811022384", "12633257 1 17095531720428946033", "12788726 201 17614860933460869598", "13004483 165 17548129390933551942", "13140716 1 18188763942624248401", "13540713 5 17825938506589990980", "14178342 30 18048581914385108992", "14363568 33 17908709427510165095", "14790565 3 18260270759269428580", "14955137 171 18121219771126111490", "15209294 21 18411417340756649829", "15420108 30 18410565180642801595", "1813 80 16908347283361732671", "18785283 64 18266178331559286818", "1979834 28 18189636981296900257", "20157964 124 18265043636466835469", "20600515 1 16671050657799949470", "20739085 24 18189058590498199796", "21033648 29 18272646887435766896", "21049683 271 17905628604582608966", "21120745 212 17546454839045277293", "21731228 192 18407760348023623305", "21756936 100 18270115841933850340", "22149856 69 18121815831957890785", "23558518 356 17686343474597042068", "23559900 14 17977951177344475793", "2748010 2 17611430114328538716", "283562 15 17614833446292595834", "474 4 18411979126963526409", "5104073 3 17898553535986167072", "59444896 2 13494509003598550892", "6287921 2 18338242548710701887", "633830 44 18201719518178180893", "6438718 38 18119255210055893066", "6442390 28 18340779216440846079", "7064713 232 18408881875437929289", "7808743 9 18194120948418036872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49101, 10, -2 }, { 848, 10, -2 }, { 516, 10, -2 }, { 14, 10, -1 }, { 312, 10, -2 }, { 934, 10, -2 }, { -3, 10, -2 }, { -1066, 10, -2 }, { 392, 10, -2 }, { -11, 10, -2 }, { -141, 10, -2 }, { 2, 10, -1 }, { -1, 10, -2 }, { -83, 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 { 1073691, 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 { 2658, 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 "2012.02.08" }, value ivec { 1, 14, 11, 6, 18, 15, 9, 8, 12, 13, 4, 19, 7, 2, 17, 16, 5, 10, 3 } } } } }, 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 { "32", "1 -0.57", "10 0.09", "11 -0.14", "12 0.47", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.71", "18 -0.14", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.12", "6 0.28", "7 0.03", "8 0.09", "9 0.47" } }, { 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 { 5, 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", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "6 11 15 16 18 21 22 rings", "6 5 7 8 9 10 12 rings", "6 8 10 13 14 19 20 rings" } } }, count { heavy-atom 25, 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 4 } } }