PC-Compounds ::= { { id { id cid 56951846 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 4, 5, 7, 14, 12, 24, 11, 13, 8, 25, 11, 12, 10, 11, 15, 13, 16, 13, 19, 20, 17, 26, 18, 27, 18, 28, 29, 21, 30, 22, 31, 23, 32, 23, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17186, 10, -4 }, { -671, 10, -4 }, { 10254, 10, -4 }, { -18054, 10, -4 }, { -12249, 10, -4 }, { 26021, 10, -4 }, { -8836, 10, -4 }, { 4744, 10, -4 }, { 28142, 10, -4 }, { 32215, 10, -4 }, { 14028, 10, -4 }, { 8346, 10, -4 }, { 22515, 10, -4 }, { -33362, 10, -4 }, { 3747, 10, -3 }, { 45637, 10, -4 }, { 50832, 10, -4 }, { 54906, 10, -4 }, { -42532, 10, -4 }, { -36938, 10, -4 }, { -55277, 10, -4 }, { -49682, 10, -4 }, { -58852, 10, -4 }, { -1471, 10, -4 }, { -14063, 10, -4 }, { 34534, 10, -4 }, { 4907, 10, -3 }, { 58072, 10, -4 }, { 65317, 10, -4 }, { -39931, 10, -4 }, { -29923, 10, -4 }, { -62411, 10, -4 }, { -52461, 10, -4 }, { -68772, 10, -4 }, { -9171, 10, -4 }, { -4298, 10, -4 }, { 8004, 10, -4 } }, y { { -12296, 10, -4 }, { 23728, 10, -4 }, { -22151, 10, -4 }, { -25367, 10, -4 }, { -10991, 10, -4 }, { 27883, 10, -4 }, { -1675, 10, -4 }, { 688, 10, -4 }, { -784, 10, -3 }, { 5236, 10, -4 }, { -10772, 10, -4 }, { 13278, 10, -4 }, { 16393, 10, -4 }, { -5157, 10, -4 }, { -18274, 10, -4 }, { 7854, 10, -4 }, { -15607, 10, -4 }, { -2575, 10, -4 }, { -9247, 10, -4 }, { 4589, 10, -4 }, { -3591, 10, -4 }, { 10245, 10, -4 }, { 6156, 10, -4 }, { 29493, 10, -4 }, { 6767, 10, -4 }, { -28516, 10, -4 }, { 17925, 10, -4 }, { -23702, 10, -4 }, { -53, 10, -3 }, { -16766, 10, -4 }, { 7978, 10, -4 }, { -676, 10, -3 }, { 1785, 10, -3 }, { 10568, 10, -4 }, { 37264, 10, -4 }, { 22211, 10, -4 }, { 34257, 10, -4 } }, z { { 2682, 10, -4 }, { -1993, 10, -4 }, { -6948, 10, -4 }, { -3552, 10, -4 }, { 16261, 10, -4 }, { 3784, 10, -4 }, { -7478, 10, -4 }, { -448, 10, -3 }, { -1279, 10, -4 }, { 1515, 10, -4 }, { -4459, 10, -4 }, { -1858, 10, -4 }, { 1352, 10, -4 }, { 2249, 10, -4 }, { -108, 10, -3 }, { 4511, 10, -4 }, { 1914, 10, -4 }, { 4702, 10, -4 }, { -7434, 10, -4 }, { 11564, 10, -4 }, { -7802, 10, -4 }, { 11198, 10, -4 }, { 1514, 10, -4 }, { -14881, 10, -4 }, { -10155, 10, -4 }, { -3219, 10, -4 }, { 672, 10, -3 }, { 2071, 10, -4 }, { 7028, 10, -4 }, { -1483, 10, -3 }, { 19135, 10, -4 }, { -15353, 10, -4 }, { 18437, 10, -4 }, { 1222, 10, -4 }, { -14648, 10, -4 }, { -2256, 10, -3 }, { -17635, 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 "0365042600000001" }, { 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 { 654988, 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 { 4572, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10688039 33 17968376758237805948", "10906281 52 18336565853433604446", "11089746 13 17775563160954015432", "11545043 162 17095532820335569729", "11578080 2 17201617069094906088", "11646440 116 18335713728022938561", "12011746 2 18411425003431544974", "12107183 9 17410224906235647635", "12166972 35 18340205297578950177", "12236239 1 17704068503858188231", "12507557 5 18408046225959023451", "12633257 1 18335135414359465291", "12760667 363 18261670351460750986", "12788726 201 18041274370970268728", "128620 24 10592050154451157635", "13140716 1 18338236076089446274", "13402501 40 18334290921084591573", "13583140 156 17344623983466790971", "13782708 43 16878523331469302075", "14739800 52 17202192109439963808", "14790565 3 17543074932366570388", "15196674 1 18340206387935991375", "15238133 3 18187657885408194007", "15527383 91 18409730659822897156", "15885798 251 18260829284899411244", "1601671 61 18411422838678363532", "17349148 13 18060706108523523251", "173720 79 12247392346672453588", "17492 89 18121500421416672171", "17980427 23 17775573031063531921", "1813 80 17458346338316297732", "19141452 34 18412823611738467815", "19489759 90 17060339613230211547", "200 152 17989203755141557787", "20028762 73 18059851753255158855", "20511986 3 17988628688842775467", "20739085 24 18334861662008733956", "21033648 144 18338504365321360389", "21033648 29 17604132792809256021", "21033650 10 16414104956665770593", "21279426 13 18118115866542451814", "21285901 2 18337113354273683086", "21298829 104 18200315395460999041", "21421861 104 18041832910124087706", "21641784 216 17823154340836594540", "23184049 59 18411704296026760087", "23402539 116 18342171151069769199", "23559900 14 18272086127841520634", "2748010 2 18269826524884401420", "335352 9 18412826898105692358", "345986 75 18118107100619670312", "34797466 226 15985107456620598288", "34934 24 18408881871533221938", "350125 39 18411981365195674144", "351380 180 18412826884893528233", "4017518 198 17132120130792141542", "4340502 62 14620794894756586596", "474 4 18410576214877865819", "5104073 3 18339645645743532051", "57724786 102 17677061243117221701", "6328613 192 18338242673439145148", "67856867 119 18059287772904763697", "7226269 152 17749109967524806705", "9971528 1 18335700571952775309", "9981440 41 17257926521413760145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46343, 10, -2 }, { 1228, 10, -2 }, { 259, 10, -2 }, { 104, 10, -2 }, { 593, 10, -2 }, { 114, 10, -2 }, { -7, 10, -2 }, { -153, 10, -2 }, { -192, 10, -2 }, { -132, 10, -2 }, { 58, 10, -2 }, { 76, 10, -2 }, { 18, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1005048, 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 { 2531, 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, 7, 12, 3, 5, 9, 6, 14, 10, 13, 11, 8, 4, 2 } } } } }, 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 { "34", "1 1.45", "10 0.09", "11 0.47", "12 0.09", "13 0.47", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.42", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.75", "8 0.21", "9 0.09" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 14 19 20 21 22 23 rings", "6 8 9 10 11 12 13 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 } } }