PC-Compounds ::= { { id { id cid 60167931 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 34 }, aid2 { 32, 32, 32, 11, 12, 9, 10, 13, 17, 20, 49, 20, 23, 22, 23, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 15, 18, 43, 19, 44, 17, 18, 19, 45, 46, 47, 48, 21, 22, 25, 27, 24, 26, 28, 29, 50, 31, 32, 30, 51, 33, 52, 30, 53, 54, 34, 55, 34, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -46806, 10, -4 }, { -29958, 10, -4 }, { -49401, 10, -4 }, { 92383, 10, -4 }, { 64517, 10, -4 }, { 2385, 10, -4 }, { -19637, 10, -4 }, { -38357, 10, -4 }, { 70429, 10, -4 }, { 72871, 10, -4 }, { 84615, 10, -4 }, { 86932, 10, -4 }, { 50581, 10, -4 }, { 4445, 10, -3 }, { 42811, 10, -4 }, { 22781, 10, -4 }, { 78, 10, -2 }, { 30552, 10, -4 }, { 28912, 10, -4 }, { -11537, 10, -4 }, { -16067, 10, -4 }, { -29982, 10, -4 }, { -3273, 10, -3 }, { -41761, 10, -4 }, { -7407, 10, -4 }, { -46925, 10, -4 }, { -34895, 10, -4 }, { -45332, 10, -4 }, { -12588, 10, -4 }, { -26347, 10, -4 }, { -55661, 10, -4 }, { -43324, 10, -4 }, { -54068, 10, -4 }, { -59233, 10, -4 }, { 70638, 10, -4 }, { 64612, 10, -4 }, { 68735, 10, -4 }, { 73405, 10, -4 }, { 89464, 10, -4 }, { 8463, 10, -3 }, { 86963, 10, -4 }, { 93495, 10, -4 }, { 50178, 10, -4 }, { 47407, 10, -4 }, { 5148, 10, -4 }, { 3612, 10, -4 }, { 2588, 10, -3 }, { 22984, 10, -4 }, { 7813, 10, -4 }, { 3393, 10, -4 }, { -45626, 10, -4 }, { -414, 10, -2 }, { -5934, 10, -4 }, { -30475, 10, -4 }, { -59818, 10, -4 }, { -5685, 10, -3 }, { -66035, 10, -4 } }, y { { -371, 10, -4 }, { -14002, 10, -4 }, { -21189, 10, -4 }, { -2169, 10, -4 }, { -5472, 10, -4 }, { 6453, 10, -4 }, { -1528, 10, -4 }, { 13616, 10, -4 }, { 27, 10, -2 }, { -7124, 10, -4 }, { -2077, 10, -4 }, { -1137, 10, -3 }, { -5773, 10, -4 }, { -1453, 10, -4 }, { -10379, 10, -4 }, { -635, 10, -3 }, { -6669, 10, -4 }, { -1742, 10, -4 }, { -10669, 10, -4 }, { 9069, 10, -4 }, { 22151, 10, -4 }, { 23977, 10, -4 }, { 1428, 10, -4 }, { -9615, 10, -4 }, { 33059, 10, -4 }, { -16679, 10, -4 }, { 36932, 10, -4 }, { -13213, 10, -4 }, { 45897, 10, -4 }, { 47832, 10, -4 }, { -27343, 10, -4 }, { -13108, 10, -4 }, { -23877, 10, -4 }, { -30942, 10, -4 }, { 13152, 10, -4 }, { 2253, 10, -4 }, { -14726, 10, -4 }, { 2422, 10, -4 }, { 4698, 10, -4 }, { -12108, 10, -4 }, { -21458, 10, -4 }, { -11488, 10, -4 }, { 2328, 10, -4 }, { -13907, 10, -4 }, { -1094, 10, -3 }, { -13403, 10, -4 }, { 1675, 10, -4 }, { -14291, 10, -4 }, { 12859, 10, -4 }, { 32017, 10, -4 }, { 38715, 10, -4 }, { -7815, 10, -4 }, { 54355, 10, -4 }, { 57822, 10, -4 }, { -33001, 10, -4 }, { -2668, 10, -3 }, { -39244, 10, -4 } }, z { { 21068, 10, -4 }, { 20219, 10, -4 }, { 26783, 10, -4 }, { 2023, 10, -4 }, { 428, 10, -4 }, { -2783, 10, -4 }, { -5025, 10, -4 }, { -4075, 10, -4 }, { 11113, 10, -4 }, { -11518, 10, -4 }, { 13999, 10, -4 }, { -7426, 10, -4 }, { -711, 10, -4 }, { -12474, 10, -4 }, { 9917, 10, -4 }, { -2976, 10, -4 }, { -42, 10, -2 }, { -13606, 10, -4 }, { 8785, 10, -4 }, { -3197, 10, -4 }, { -1738, 10, -4 }, { -2262, 10, -4 }, { -5357, 10, -4 }, { -7291, 10, -4 }, { 161, 10, -4 }, { 357, 10, -3 }, { -842, 10, -4 }, { -20286, 10, -4 }, { 1553, 10, -4 }, { 105, 10, -3 }, { 1438, 10, -4 }, { 17637, 10, -4 }, { -22419, 10, -4 }, { -11557, 10, -4 }, { 7784, 10, -4 }, { 20383, 10, -4 }, { -1825, 10, -3 }, { -16896, 10, -4 }, { 21098, 10, -4 }, { 18434, 10, -4 }, { -3121, 10, -4 }, { -16186, 10, -4 }, { -20893, 10, -4 }, { 19114, 10, -4 }, { -13957, 10, -4 }, { 3388, 10, -4 }, { -22806, 10, -4 }, { 17141, 10, -4 }, { 2912, 10, -4 }, { 481, 10, -4 }, { -1199, 10, -4 }, { -2887, 10, -3 }, { 2991, 10, -4 }, { 212, 10, -3 }, { 9729, 10, -4 }, { -32536, 10, -4 }, { -13222, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616FB00000001" }, { 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 { 1189374, 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 { 50921, 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 { "10050765 1 18196932167911832974", "10411042 1 18340764970514107221", "11101153 10 18337111267384463188", "11135926 11 17168141217468984955", "11273773 118 12175627282297886562", "11315181 36 17530687619265324070", "11445158 3 16486683792019270000", "12218070 45 17274254101302915431", "13560911 23 18187919557124958056", "13631057 29 18334572442946966674", "13782708 43 18059576837600707966", "14068700 675 18335416906637559973", "14118638 360 18261387816001878746", "14512766 119 18266458690704636348", "14659021 117 18409726266598757203", "14844126 61 18411138009595932113", "14849402 71 16342851205018630706", "14856354 85 18340770433143607846", "15183329 4 14851873777472831614", "15419008 47 18060131064153434096", "1577012 14 17895478025879218740", "15876981 60 18335987493006339229", "17686467 74 18341042021632733432", "18927931 339 18411421696095633351", "19427546 20 18336541612586042861", "20101258 96 18412545423076565033", "20721686 56 18337667641616054840", "20771845 65 17844806100573836875", "21796203 349 18048909517199880643", "21927370 108 18338525230942481699", "2747138 104 18411415155129460346", "3418910 222 18262252100993000948", "4015057 19 14129357224692314382", "4073 2 18264493884641530462", "469060 322 18272656770582704271", "49967989 163 18041009448797893506", "5104073 3 18189614935282128018", "5109719 28 18200586013092299144", "5372103 7 14187911562744529427", "57527295 17 17969477400491896559", "5969126 39 18412539924979914549", "6673363 416 18340495547675474548", "6700243 42 17772500990985452932", "70634741 139 16733276758381037586", "9953998 17 17775008990066994251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65209, 10, -2 }, { 2264, 10, -2 }, { 443, 10, -2 }, { 171, 10, -2 }, { 568, 10, -1 }, { 687, 10, -2 }, { 62, 10, -2 }, { -1561, 10, -2 }, { 94, 10, -2 }, { -1062, 10, -2 }, { -33, 10, -2 }, { -181, 10, -2 }, { -135, 10, -2 }, { 4, 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 { 144278, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 21, 51, 25, 61, 34, 16, 36, 58, 55, 44, 42, 32, 7, 24, 5, 28, 17, 50, 41, 54, 47, 10, 13, 12, 53, 35, 3, 59, 38, 49, 37, 11, 26, 14, 63, 22, 4, 29, 43, 20, 18, 48, 19, 60, 57, 23, 6, 31, 2, 56, 27, 46, 9, 8, 30, 52, 15, 39, 45, 62, 40 } } } } }, 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 { "45", "1 -0.34", "10 0.37", "11 0.28", "12 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.51", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.41", "22 0.31", "23 0.62", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 -0.15", "34 -0.15", "4 -0.56", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.87", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 72, 10, -1 } }, { 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 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 20 cation", "3 7 8 23 cation", "6 13 14 15 16 18 19 rings", "6 21 22 25 27 29 30 rings", "6 24 26 28 31 33 34 rings", "6 4 5 9 10 11 12 rings", "6 7 8 20 21 22 23 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 3 } } }