PC-Compounds ::= { { id { id cid 56951838 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 12, 11, 19, 38, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 11, 13, 16, 35, 36, 37, 14, 15, 17, 16, 18, 20, 39, 21, 40, 22, 23, 21, 41, 42, 24, 43, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 16346, 10, -4 }, { 13896, 10, -4 }, { -8197, 10, -4 }, { -33765, 10, -4 }, { -9562, 10, -4 }, { -9732, 10, -4 }, { -18058, 10, -4 }, { -24061, 10, -4 }, { -32207, 10, -4 }, { 2639, 10, -4 }, { 2021, 10, -4 }, { -47413, 10, -4 }, { 15731, 10, -4 }, { 28011, 10, -4 }, { 27372, 10, -4 }, { 14408, 10, -4 }, { 40411, 10, -4 }, { 39129, 10, -4 }, { -1483, 10, -3 }, { 52106, 10, -4 }, { 51466, 10, -4 }, { -2688, 10, -3 }, { -8039, 10, -4 }, { -32141, 10, -4 }, { -13298, 10, -4 }, { -2535, 10, -3 }, { -7345, 10, -4 }, { -2843, 10, -4 }, { -1706, 10, -3 }, { -16314, 10, -4 }, { -2512, 10, -3 }, { -25875, 10, -4 }, { -34396, 10, -4 }, { -39302, 10, -4 }, { -54614, 10, -4 }, { -50045, 10, -4 }, { -48682, 10, -4 }, { -16691, 10, -4 }, { 41176, 10, -4 }, { 38894, 10, -4 }, { 61713, 10, -4 }, { 60574, 10, -4 }, { -32271, 10, -4 }, { 113, 10, -3 }, { -41528, 10, -4 }, { -8067, 10, -4 }, { -29457, 10, -4 } }, y { { -27833, 10, -4 }, { 22015, 10, -4 }, { -18184, 10, -4 }, { -30735, 10, -4 }, { 8841, 10, -4 }, { -31035, 10, -4 }, { -15526, 10, -4 }, { -32588, 10, -4 }, { -17412, 10, -4 }, { -10137, 10, -4 }, { 2437, 10, -4 }, { -32588, 10, -4 }, { -16368, 10, -4 }, { -8452, 10, -4 }, { 4544, 10, -4 }, { 10561, 10, -4 }, { -14068, 10, -4 }, { 11981, 10, -4 }, { 20665, 10, -4 }, { -6643, 10, -4 }, { 6366, 10, -4 }, { 25708, 10, -4 }, { 27427, 10, -4 }, { 37515, 10, -4 }, { 39232, 10, -4 }, { 44276, 10, -4 }, { -39182, 10, -4 }, { -31845, 10, -4 }, { -5364, 10, -4 }, { -22397, 10, -4 }, { -42623, 10, -4 }, { -25351, 10, -4 }, { -9565, 10, -4 }, { -16203, 10, -4 }, { -31614, 10, -4 }, { -25332, 10, -4 }, { -42665, 10, -4 }, { 2683, 10, -4 }, { -24196, 10, -4 }, { 2215, 10, -3 }, { -11011, 10, -4 }, { 12143, 10, -4 }, { 20535, 10, -4 }, { 2371, 10, -3 }, { 41439, 10, -4 }, { 44448, 10, -4 }, { 53455, 10, -4 } }, z { { -7944, 10, -4 }, { 10978, 10, -4 }, { -2054, 10, -4 }, { -999, 10, -4 }, { 8224, 10, -4 }, { 4754, 10, -4 }, { -12521, 10, -4 }, { 9888, 10, -4 }, { -7016, 10, -4 }, { -51, 10, -4 }, { 4724, 10, -4 }, { 3914, 10, -4 }, { -3618, 10, -4 }, { -1841, 10, -4 }, { 3089, 10, -4 }, { 6602, 10, -4 }, { -5145, 10, -4 }, { 4731, 10, -4 }, { 2972, 10, -4 }, { -35, 10, -2 }, { 1433, 10, -4 }, { 786, 10, -3 }, { -7163, 10, -4 }, { 2614, 10, -4 }, { -1241, 10, -3 }, { -7522, 10, -4 }, { -2197, 10, -4 }, { 13254, 10, -4 }, { -16518, 10, -4 }, { -20899, 10, -4 }, { 14182, 10, -4 }, { 1795, 10, -3 }, { 345, 10, -4 }, { -1529, 10, -3 }, { -4287, 10, -4 }, { 11696, 10, -4 }, { 8023, 10, -4 }, { 12054, 10, -4 }, { -9012, 10, -4 }, { 8559, 10, -4 }, { -6067, 10, -4 }, { 2712, 10, -4 }, { 15756, 10, -4 }, { -11624, 10, -4 }, { 6415, 10, -4 }, { -20372, 10, -4 }, { -11625, 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 "0365041E00000002" }, { 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 { 961554, 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 { 50772, 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 { "10006869 2 18264480699334836731", "10050765 1 18410575055806576850", "10411042 1 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"2019.06.18" }, value fval { 1116589, 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 { 2728, 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 { 2, 5, 4, 1, 6, 7, 3 } } } } }, 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 { "36", "1 -0.57", "10 0.11", "11 0.11", "12 0.27", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.84", "38 0.4", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.6", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 42, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 11 13 14 15 16 rings", "6 14 15 17 18 20 21 rings", "6 19 22 23 24 25 26 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 26, 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 } } }