PC-Compounds ::= { { id { id cid 60475528 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 27, 11, 18, 24, 28, 11, 12, 35, 18, 21, 40, 20, 21, 9, 10, 11, 30, 10, 31, 32, 33, 34, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18, 20, 22, 23, 27, 25, 41, 26, 42, 25, 26, 43, 44, 45, 29, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -16106, 10, -4 }, { 72453, 10, -4 }, { 4038, 10, -4 }, { -81393, 10, -4 }, { 65789, 10, -4 }, { 223, 10, -3 }, { -20919, 10, -4 }, { 89215, 10, -4 }, { 94342, 10, -4 }, { 9868, 10, -3 }, { 74894, 10, -4 }, { 5186, 10, -3 }, { 45447, 10, -4 }, { 44344, 10, -4 }, { 31519, 10, -4 }, { 30416, 10, -4 }, { 24002, 10, -4 }, { 9159, 10, -4 }, { -45494, 10, -4 }, { -33074, 10, -4 }, { -11276, 10, -4 }, { -56689, 10, -4 }, { -46365, 10, -4 }, { 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}, { -14839, 10, -4 }, { 25466, 10, -4 }, { -8631, 10, -4 }, { -16196, 10, -4 }, { 2257, 10, -4 }, { 9139, 10, -4 }, { 629, 10, -4 }, { -2103, 10, -3 }, { -12628, 10, -4 }, { 111, 10, -2 }, { -18204, 10, -4 }, { 21215, 10, -4 }, { -19248, 10, -4 }, { 19944, 10, -4 }, { 20377, 10, -4 }, { 1928, 10, -3 }, { -12179, 10, -4 }, { 7167, 10, -4 }, { -24433, 10, -4 }, { 32773, 10, -4 }, { 103, 10, -3 }, { -6975, 10, -4 }, { -25979, 10, -4 }, { -18051, 10, -4 }, { -10603, 10, -4 } }, z { { -981, 10, -4 }, { -9431, 10, -4 }, { 753, 10, -4 }, { -334, 10, -4 }, { 129, 10, -4 }, { -62, 10, -4 }, { -199, 10, -4 }, { -3076, 10, -4 }, { 10433, 10, -4 }, { 4353, 10, -4 }, { -4509, 10, -4 }, { 221, 10, -4 }, { -4753, 10, -4 }, { 5275, 10, -4 }, { -4671, 10, -4 }, { 5355, 10, -4 }, { 383, 10, -4 }, { 46, 10, -3 }, { -558, 10, -4 }, { -613, 10, -4 }, { -348, 10, -4 }, { -6949, 10, -4 }, { 5907, 10, -4 }, { -406, 10, -4 }, { -6873, 10, -4 }, { 5984, 10, -4 }, { -1068, 10, -4 }, { -78, 10, -3 }, { 636, 10, -3 }, { -11697, 10, -4 }, { 10866, 10, -4 }, { 18984, 10, -4 }, { 8771, 10, -4 }, { 715, 10, -4 }, { 3874, 10, -4 }, { -883, 10, -3 }, { 9247, 10, -4 }, { -8639, 10, -4 }, { 9686, 10, -4 }, { -661, 10, -4 }, { -12288, 10, -4 }, { 11001, 10, -4 }, { -1223, 10, -3 }, { 11047, 10, -4 }, { -1316, 10, -4 }, { 4288, 10, -4 }, { -11235, 10, -4 }, { 1707, 10, -4 }, { 16798, 10, -4 }, { 6118, 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 "039AC88800000001" }, { 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 { 836829, 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 { 40597, 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 { "11211813 128 18273497858207111974", "11315181 36 18113623369553734289", "11463208 3 18342179909326764014", "12082328 90 18342174410987175724", "12516196 113 18413387657831689561", "12539745 222 17847067658400784273", "12741549 16 17418094321699500737", "13631057 29 18408886209502945113", "13673619 4 18131913758314092273", "14150022 121 17275113782505417913", "14202775 3 18410859829081593078", "14251764 18 11167938048380458996", "14251764 46 16200433571963378822", "14251920 17 18409731807961650572", "14344974 52 11746943114130728355", "14918687 75 17131824413608430935", "15461852 350 17676487224911304292", "15510794 2 18413106156393740917", "15840311 113 17967254226830152132", "16728433 110 18271803553854647376", "18335252 98 18343866602236991798", "18608769 82 18342454850955713630", "18681886 176 18261388966272190960", "20105231 36 17989212525792214438", 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-1 }, { 3546, 10, -2 }, { 214, 10, -2 }, { 79, 10, -2 }, { 1054, 10, -2 }, { 121, 10, -2 }, { 2, 10, -2 }, { -2188, 10, -2 }, { 249, 10, -2 }, { -257, 10, -2 }, { 0, 10, 0 }, { 34, 10, -2 }, { -7, 10, -2 }, { 146, 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 { 1213575, 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 { 317, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 6, 11, 12, 2, 3, 5, 10, 4, 13, 7, 8, 14 } } } } }, 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 { "44", "1 -0.08", "10 -0.2", "11 0.63", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.54", "19 0.05", "2 -0.57", "20 0.17", "21 0.44", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.28", "3 -0.57", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 -0.49", "7 -0.57", "8 -0.1", "9 -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 { 96, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 20 21 27 rings", "6 12 13 14 15 16 17 rings", "6 19 22 23 24 25 26 rings" } } }, count { heavy-atom 29, 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 25 } } }