PC-Compounds ::= { { id { id cid 70723952 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 4, 7, 11, 12, 17, 19, 5, 9, 23, 6, 24, 25, 8, 26, 27, 8, 28, 29, 30, 31, 10, 32, 33, 13, 34, 35, 12, 14, 15, 16, 18, 36, 20, 37, 21, 38, 18, 39, 40, 41, 42, 43, 22, 44, 22, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 13259, 10, -4 }, { 10942, 10, -4 }, { 38214, 10, -4 }, { 25, 10, -3 }, { 243, 10, -3 }, { 5141, 10, -4 }, { 14436, 10, -4 }, { 16809, 10, -4 }, { -13523, 10, -4 }, { -17198, 10, -4 }, { 16016, 10, -4 }, { 25358, 10, -4 }, { -30683, 10, -4 }, { 23058, 10, -4 }, { -31639, 10, -4 }, { -42206, 10, -4 }, { 44157, 10, -4 }, { 34952, 10, -4 }, { 44675, 10, -4 }, { -4412, 10, -3 }, { -54686, 10, -4 }, { -55642, 10, -4 }, { 666, 10, -4 }, { -6151, 10, -4 }, { 11093, 10, -4 }, { -3805, 10, -4 }, { 7442, 10, -4 }, { 23509, 10, -4 }, { 6259, 10, -4 }, { 18409, 10, -4 }, { 25962, 10, -4 }, { -13938, 10, -4 }, { -21096, 10, -4 }, { -9835, 10, -4 }, { -17228, 10, -4 }, { 1383, 10, -3 }, { -22735, 10, -4 }, { -4159, 10, -3 }, { 54369, 10, -4 }, { 36629, 10, -4 }, { 40208, 10, -4 }, { 43194, 10, -4 }, { 55373, 10, -4 }, { -44866, 10, -4 }, { -6366, 10, -3 }, { -6536, 10, -3 } }, y { { 4001, 10, -4 }, { -9995, 10, -4 }, { 12468, 10, -4 }, { -1803, 10, -3 }, { -33054, 10, -4 }, { -36501, 10, -4 }, { -13306, 10, -4 }, { -28243, 10, -4 }, { -13364, 10, -4 }, { 92, 10, -4 }, { 1021, 10, -4 }, { 9996, 10, -4 }, { 4818, 10, -4 }, { 1731, 10, -3 }, { 12694, 10, -4 }, { 1316, 10, -4 }, { 21245, 10, -4 }, { 24429, 10, -4 }, { 6781, 10, -4 }, { 17068, 10, -4 }, { 5688, 10, -4 }, { 13565, 10, -4 }, { -16485, 10, -4 }, { -38799, 10, -4 }, { -36245, 10, -4 }, { -34611, 10, -4 }, { -47174, 10, -4 }, { -8121, 10, -4 }, { -9815, 10, -4 }, { -30396, 10, -4 }, { -31175, 10, -4 }, { -12772, 10, -4 }, { -20742, 10, -4 }, { 7779, 10, -4 }, { -558, 10, -4 }, { 17574, 10, -4 }, { 15471, 10, -4 }, { -483, 10, -3 }, { 24522, 10, -4 }, { 31152, 10, -4 }, { 1123, 10, -3 }, { -4047, 10, -4 }, { 9003, 10, -4 }, { 23195, 10, -4 }, { 2957, 10, -4 }, { 16968, 10, -4 } }, z { { 19338, 10, -4 }, { 691, 10, -4 }, { 4861, 10, -4 }, { 6922, 10, -4 }, { 4698, 10, -4 }, { -9907, 10, -4 }, { -13228, 10, -4 }, { -15173, 10, -4 }, { 2128, 10, -4 }, { 8299, 10, -4 }, { 7723, 10, -4 }, { 81, 10, -3 }, { 3501, 10, -4 }, { -10633, 10, -4 }, { -7972, 10, -4 }, { 10535, 10, -4 }, { -3827, 10, -4 }, { -13565, 10, -4 }, { 16485, 10, -4 }, { -1241, 10, -3 }, { 6099, 10, -4 }, { -5374, 10, -4 }, { 17783, 10, -4 }, { 8374, 10, -4 }, { 10646, 10, -4 }, { -15953, 10, -4 }, { -10829, 10, -4 }, { -16379, 10, -4 }, { -19628, 10, -4 }, { -25796, 10, -4 }, { -9878, 10, -4 }, { -8813, 10, -4 }, { 5089, 10, -4 }, { 5722, 10, -4 }, { 19253, 10, -4 }, { -16268, 10, -4 }, { -13552, 10, -4 }, { 19477, 10, -4 }, { -2409, 10, -4 }, { -21861, 10, -4 }, { 25411, 10, -4 }, { 16378, 10, -4 }, { 16165, 10, -4 }, { -21346, 10, -4 }, { 11574, 10, -4 }, { -8829, 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 "0437297000000001" }, { 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 { 44744, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25373, 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 { "105312 117 18268156525113483820", "10764073 3 16447250692552539738", "10871710 139 16891759475023652444", "11759241 127 18333726927807188079", "12730499 353 18342188760504508059", "12769317 202 18413385432432079345", "12788726 201 17760362597500352018", "13134695 92 17684921415199354047", "13149001 5 17558548264397147360", "133893 2 18126023575639264570", "13673619 4 13913146961137676520", "15163728 17 18263945330685275693", "15502722 9 18341616954180686151", "15849732 13 18334287653226045304", "15961568 22 17894635863875366645", "20715895 44 17897149227366403733", "21524375 3 18337670931133540738", "21756936 100 17316210413326618492", "22149856 69 18269575913827686035", "2255824 54 18198909098076095223", "22907989 373 17765437934272391334", "23559900 14 18044656391644102459", "23598288 3 18046908466130018482", "3057174 1 18273221901741384575", "312423 11 17702107959299744961", "314194 84 9007055760068814417", "46194498 28 18268997475552171727", "474 4 18410294696587485211", "6327066 14 18263646327994873236", "633830 44 18267869372648826385", "7808743 9 18117284872160222684", "81539 233 18412262818016741579", "9999458 23 17749105565616274194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43692, 10, -2 }, { 1034, 10, -2 }, { 357, 10, -2 }, { 154, 10, -2 }, { 1046, 10, -2 }, { 345, 10, -2 }, { 5, 10, -2 }, { -991, 10, -2 }, { 32, 10, -2 }, { -273, 10, -2 }, { -165, 10, -2 }, { -77, 10, -2 }, { 0, 10, 0 }, { 73, 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 { 923279, 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 { 2437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 86, 18, 21, 13, 108, 103, 85, 98, 28, 106, 24, 96, 43, 87, 82, 63, 54, 88, 91, 62, 99, 64, 32, 77, 80, 107, 22, 69, 67, 94, 90, 34, 61, 39, 55, 6, 101, 112, 9, 66, 25, 109, 111, 68, 29, 93, 95, 74, 20, 46, 81, 83, 59, 7, 17, 65, 37, 38, 58, 23, 60, 97, 47, 15, 51, 53, 4, 49, 104, 27, 44, 8, 78, 102, 42, 48, 41, 71, 33, 50, 75, 30, 52, 19, 5, 84, 100, 12, 16, 57, 73, 31, 56, 89, 45, 36, 110, 14, 40, 76, 72, 35, 92, 70, 79, 2, 105, 10, 3, 11 } } } } }, 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 { "26", "1 -0.57", "10 0.14", "11 0.71", "12 -0.24", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.3", "18 -0.15", "19 0.26", "2 -0.66", "20 -0.15", "21 -0.15", "22 -0.15", "3 0.05", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "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 { 62, 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 { "5", "1 1 acceptor", "1 3 cation", "5 3 12 14 17 18 rings", "6 13 15 16 20 21 22 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }