PC-Compounds ::= { { id { id cid 59253450 }, 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 }, element { o, o, 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 }, isotope { { aid 16, value 2 }, { aid 17, value 2 }, { aid 18, value 2 }, { aid 20, value 2 }, { aid 21, value 2 }, { aid 22, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 25, value 2 }, { aid 26, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 14, bottom 15, below 19, 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 }, conformers { { x { { -45919, 10, -4 }, { -25416, 10, -4 }, { 378, 10, -2 }, { 30645, 10, -4 }, { 15606, 10, -4 }, { -1219, 10, -3 }, { -27051, 10, -4 }, { 52959, 10, -4 }, { 33555, 10, -4 }, { 8032, 10, -4 }, { 9281, 10, -4 }, { -5866, 10, -4 }, { -4617, 10, -4 }, { -34408, 10, -4 }, { -32412, 10, -4 }, { 35294, 10, -4 }, { 34247, 10, -4 }, { 3338, 10, -3 }, { -29983, 10, -4 }, { 56071, 10, -4 }, { 56237, 10, -4 }, { 58227, 10, -4 }, { 34866, 10, -4 }, { 23112, 10, -4 }, { 39575, 10, -4 }, { 1282, 10, -3 }, { 15077, 10, -4 }, { -11589, 10, -4 }, { -938, 10, -3 }, { -33206, 10, -4 }, { -30575, 10, -4 }, { -45152, 10, -4 }, { -49145, 10, -4 } }, y { { 9448, 10, -4 }, { 18956, 10, -4 }, { 474, 10, -3 }, { -7254, 10, -4 }, { -677, 10, -3 }, { -5872, 10, -4 }, { -5397, 10, -4 }, { 305, 10, -3 }, { 18049, 10, -4 }, { -497, 10, -4 }, { -12591, 10, -4 }, { -48, 10, -4 }, { -12142, 10, -4 }, { -12586, 10, -4 }, { 8914, 10, -4 }, { 5048, 10, -4 }, { -1659, 10, -3 }, { -7952, 10, -4 }, { -10346, 10, -4 }, { 2839, 10, -4 }, { -6281, 10, -4 }, { 11289, 10, -4 }, { 17958, 10, -4 }, { 20416, 10, -4 }, { 26279, 10, -4 }, { 4036, 10, -4 }, { -17486, 10, -4 }, { 4868, 10, -4 }, { -16726, 10, -4 }, { -7271, 10, -4 }, { -22767, 10, -4 }, { -13295, 10, -4 }, { 18679, 10, -4 } }, z { { -439, 10, -3 }, { -271, 10, -3 }, { -3746, 10, -4 }, { 2773, 10, -4 }, { 1591, 10, -4 }, { -592, 10, -4 }, { -1759, 10, -4 }, { -2468, 10, -4 }, { 2513, 10, -4 }, { 11483, 10, -4 }, { -9394, 10, -4 }, { 10393, 10, -4 }, { -10485, 10, -4 }, { 9733, 10, -4 }, { -294, 10, -3 }, { -14428, 10, -4 }, { -1755, 10, -4 }, { 13389, 10, -4 }, { -11123, 10, -4 }, { 8032, 10, -4 }, { -717, 10, -3 }, { -74, 10, -2 }, { 13386, 10, -4 }, { 274, 10, -4 }, { -15, 10, -2 }, { 20122, 10, -4 }, { -17175, 10, -4 }, { 18214, 10, -4 }, { -19111, 10, -4 }, { 19238, 10, -4 }, { 1103, 10, -3 }, { 772, 10, -3 }, { -5163, 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 "038822CA00000001" }, { 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 { 318892, 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 { 30506, 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 { "106641 1 14635166649718928452", "11132069 177 15574711400100597346", "11796584 16 10735876166843252965", "12251169 10 13262404362127071208", "12670546 177 17346027969605589853", "13214271 11 18334012813298755471", "13705890 14 11167939165135122902", "13760787 19 18407755932650030810", "13760787 5 17346888823017795478", "14252887 29 13262674808197549648", "14289901 80 17968099771512196202", "14911166 2 16988840583751850414", "14943859 89 18335419062605400042", "14993402 34 15985098609088260359", "15209294 21 16805599235567571069", "15219456 202 18341057328305306623", "16945 1 16845288328254653859", "17834072 8 18131357393346609502", "18186145 218 17203607120690361954", "19026448 4 18261117361098612970", "19026448 5 18040709264616139082", "200 152 11600007648232391350", "201361 129 18041554720269701082", "20233049 118 18059850662886775048", "20645476 183 18272645779513539150", "20645477 56 18260270720429092611", "20645477 70 17917151572377879742", "20871999 31 17703497908810252375", "21119208 17 18131634495788188508", "21339142 149 17385730231089390867", "21501925 9 11097854086145834010", "21652331 79 18335419071174683861", "22854114 59 16443062790005933642", "23114952 82 17700703860669234229", "231179 274 18412826872050869822", "23402539 116 18187362168615698823", "23493267 7 18411135831346108003", "23557571 272 18335149721264812771", "23559900 14 18337952282025977506", "3545911 37 18259705583973392309", "4175511 318 18060700614986032374", "474 4 17531251681525727940", "4990 188 15698281118236677964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 879, 10, -2 }, { 156, 10, -2 }, { 102, 10, -2 }, { 361, 10, -2 }, { 49, 10, -2 }, { 12, 10, -2 }, { 291, 10, -2 }, { -65, 10, -2 }, { -4, 10, -1 }, { -2, 10, -1 }, { -23, 10, -2 }, { -19, 10, -2 }, { 53, 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 { 602656, 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 { 1731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 22, 25, 19, 3, 7, 17, 9, 16, 18, 4, 12, 20, 2, 24, 14, 5, 21, 15, 13, 11, 23, 8, 6 } } } } }, 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 { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.14", "7 0.2" } }, { 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 { 4, 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 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 8 9 hydrophobe", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 15, covalent-unit 1, tautomers 1 } } }