PC-Compounds ::= { { id { id cid 71750969 }, 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, 51, 52, 53, 54 }, element { f, f, o, o, o, o, 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, h, h, h, h }, isotope { { aid 38, value 2 }, { aid 39, value 2 }, { aid 40, value 2 }, { aid 41, value 2 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 13, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 14, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 15, bottom 9, below 33, parity counterclockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -51504, 10, -4 }, { -25169, 10, -4 }, { -3948, 10, -4 }, { 2197, 10, -3 }, { 16521, 10, -4 }, { 5188, 10, -3 }, { 2659, 10, -3 }, { -1124, 10, -4 }, { 31218, 10, -4 }, { 11101, 10, -4 }, { 41982, 10, -4 }, { -13038, 10, -4 }, { 24209, 10, -4 }, { 21961, 10, -4 }, { 36612, 10, -4 }, { -24849, 10, -4 }, { 13946, 10, -4 }, { -26444, 10, -4 }, { 5901, 10, -4 }, { -16016, 10, -4 }, { 10355, 10, -4 }, { -38402, 10, -4 }, { -6107, 10, -4 }, { -17692, 10, -4 }, { 2698, 10, -4 }, { -40009, 10, -4 }, { -13674, 10, -4 }, { -29674, 10, -4 }, { -9294, 10, -4 }, { 1174, 10, -4 }, { 35862, 10, -4 }, { 8362, 10, -4 }, { 46804, 10, -4 }, { -10776, 10, -4 }, { -15836, 10, -4 }, { 31247, 10, -4 }, { 18726, 10, -4 }, { 30464, 10, -4 }, { 18278, 10, -4 }, { 32814, 10, -4 }, { 45139, 10, -4 }, { -33952, 10, -4 }, { -23207, 10, -4 }, { 19043, 10, -4 }, { 739, 10, -3 }, { 30428, 10, -4 }, { 10373, 10, -4 }, { 55599, 10, -4 }, { -46558, 10, -4 }, { -9664, 10, -4 }, { -9662, 10, -4 }, { 6044, 10, -4 }, { -30942, 10, -4 }, { -15217, 10, -4 } }, y { { -6888, 10, -4 }, { -37542, 10, -4 }, { 19941, 10, -4 }, { -9805, 10, -4 }, { 36763, 10, -4 }, { -8456, 10, -4 }, { 15562, 10, -4 }, { 25582, 10, -4 }, { -14261, 10, -4 }, { 34544, 10, -4 }, { -3553, 10, -4 }, { 33527, 10, -4 }, { -16576, 10, -4 }, { 2839, 10, -3 }, { 9745, 10, -4 }, { 24105, 10, -4 }, { -27718, 10, -4 }, { 15147, 10, -4 }, { -25679, 10, -4 }, { 13501, 10, -4 }, { -17049, 10, -4 }, { 8099, 10, -4 }, { -32668, 10, -4 }, { 5242, 10, -4 }, { -1515, 10, -3 }, { -243, 10, -4 }, { -30853, 10, -4 }, { -1638, 10, -4 }, { -22068, 10, -4 }, { 17384, 10, -4 }, { -23612, 10, -4 }, { 44253, 10, -4 }, { -1836, 10, -4 }, { 385, 10, -2 }, { 41289, 10, -4 }, { -19209, 10, -4 }, { -7617, 10, -4 }, { 35328, 10, -4 }, { 27373, 10, -4 }, { 8626, 10, -4 }, { 16616, 10, -4 }, { 29985, 10, -4 }, { 17853, 10, -4 }, { -37407, 10, -4 }, { -27922, 10, -4 }, { 16739, 10, -4 }, { 42499, 10, -4 }, { -16583, 10, -4 }, { 9115, 10, -4 }, { -39523, 10, -4 }, { 4058, 10, -4 }, { -8321, 10, -4 }, { -811, 10, -3 }, { -20618, 10, -4 } }, z { { -13614, 10, -4 }, { 14044, 10, -4 }, { -71, 10, -2 }, { 8346, 10, -4 }, { 17245, 10, -4 }, { -1203, 10, -3 }, { 488, 10, -4 }, { 5799, 10, -4 }, { -1692, 10, -4 }, { 423, 10, -3 }, { -2991, 10, -4 }, { 11117, 10, -4 }, { -15067, 10, -4 }, { -4625, 10, -4 }, { -834, 10, -3 }, { 13057, 10, -4 }, { -13453, 10, -4 }, { 1111, 10, -4 }, { -937, 10, -4 }, { -8101, 10, -4 }, { 9163, 10, -4 }, { -789, 10, -4 }, { 864, 10, -4 }, { -19245, 10, -4 }, { 20695, 10, -4 }, { -11858, 10, -4 }, { 12446, 10, -4 }, { -21098, 10, -4 }, { 22334, 10, -4 }, { 12755, 10, -4 }, { 1739, 10, -4 }, { -75, 10, -4 }, { 6714, 10, -4 }, { 20604, 10, -4 }, { 387, 10, -3 }, { -23034, 10, -4 }, { -18222, 10, -4 }, { -4901, 10, -4 }, { -14903, 10, -4 }, { -18561, 10, -4 }, { -9252, 10, -4 }, { 14693, 10, -4 }, { 21919, 10, -4 }, { -12801, 10, -4 }, { -22236, 10, -4 }, { 9858, 10, -4 }, { 22113, 10, -4 }, { -8197, 10, -4 }, { 6325, 10, -4 }, { -6785, 10, -4 }, { -26475, 10, -4 }, { 2846, 10, -3 }, { -29726, 10, -4 }, { 31319, 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 "0446D53900000001" }, { 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 { 697744, 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 { 60958, 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 { "10119406 146 17903654990908838198", "10721379 63 17402830875686535581", "108634 29 18408892832421630358", "11014199 57 17328287062298814227", "12156800 1 16226886834254190675", "12293681 4 18339085895736028342", "12422481 6 17756169013318604283", "12553582 1 18199173014904532213", "12596599 1 17842280267827777597", "128993 33 17405140730156330787", "13149001 5 18335420209472392298", "13402501 40 18263646319457172663", "14787075 74 18408885126986219711", "14931854 50 18409165489408126044", "17492 54 18114179713704503494", "19026451 147 18054191450631768943", "19319366 153 16026804975010775474", "19930381 70 18343018912994487007", "20764821 26 18194409011536241736", "20775438 99 17768217435301571831", "20905425 154 17829043556816296971", "23419403 2 18191597564609645787", "238 59 18335414677512641913", "238918 7 17474093784045434873", "25265897 201 15751823215852316150", "35225 105 17749384879828756922", "392239 28 18264507130162344883", "437795 51 18335420210432631111", "4409770 3 16610802411603763908", "463206 1 18413111636698768169", "563151 248 16982964622151999224", "6287921 2 17983859982042749735", "6376802 137 17845650344851819776", "7097593 13 16173142241752605811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5538, 10, -1 }, { 696, 10, -2 }, { 518, 10, -2 }, { 197, 10, -2 }, { 85, 10, -2 }, { 67, 10, -2 }, { 16, 10, -2 }, { 3, 10, -2 }, { -361, 10, -2 }, { -5, 10, -2 }, { 256, 10, -2 }, { -89, 10, -2 }, { -76, 10, -2 }, { 12, 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 { 1193601, 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 { 3047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 58, 104, 98, 12, 93, 92, 65, 44, 96, 113, 8, 50, 46, 4, 110, 36, 122, 5, 43, 129, 107, 100, 45, 86, 62, 20, 112, 101, 26, 103, 18, 15, 56, 115, 134, 126, 69, 74, 79, 57, 75, 83, 32, 127, 82, 33, 38, 72, 109, 31, 60, 41, 123, 51, 120, 85, 95, 13, 21, 16, 3, 118, 40, 37, 70, 91, 49, 54, 19, 124, 77, 117, 52, 22, 39, 88, 76, 121, 27, 14, 116, 9, 89, 68, 11, 119, 28, 61, 24, 2, 29, 99, 7, 132, 42, 34, 67, 108, 71, 114, 102, 23, 111, 6, 136, 30, 130, 106, 55, 105, 128, 131, 81, 53, 66, 90, 48, 47, 84, 135, 10, 97, 133, 25, 87, 63, 35, 125, 78, 64, 94, 59, 80, 73 } } } } }, 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 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 4, covalent-unit 1, tautomers 1 } } }