PC-Compounds ::= { { id { id cid 60506225 }, 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, 55, 56, 57, 58 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 23, 24, 9, 10, 14, 13, 15, 41, 18, 22, 49, 7, 8, 11, 30, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 12, 13, 15, 17, 16, 18, 39, 40, 19, 42, 43, 44, 20, 45, 21, 46, 21, 47, 48, 23, 50, 51, 52, 53, 25, 26, 27, 54, 28, 55, 29, 56, 29, 57, 58 }, order { double, 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, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 32195, 10, -4 }, { 40731, 10, -4 }, { 9056, 10, -4 }, { -49926, 10, -4 }, { 42702, 10, -4 }, { -16996, 10, -4 }, { -15613, 10, -4 }, { -4654, 10, -4 }, { -2295, 10, -4 }, { 8271, 10, -4 }, { -29946, 10, -4 }, { -33863, 10, -4 }, { -40024, 10, -4 }, { 21708, 10, -4 }, { -46433, 10, -4 }, { -41302, 10, -4 }, { -27904, 10, -4 }, { 32599, 10, -4 }, { -53368, 10, -4 }, { -34725, 10, -4 }, { -47261, 10, -4 }, { 54168, 10, -4 }, { 51563, 10, -4 }, { 33044, 10, -4 }, { 38722, 10, -4 }, { 19542, 10, -4 }, { 30898, 10, -4 }, { 11717, 10, -4 }, { 17395, 10, -4 }, { -17078, 10, -4 }, { -16276, 10, -4 }, { -2387, 10, -3 }, { -5116, 10, -4 }, { -4391, 10, -4 }, { -1624, 10, -4 }, { -2178, 10, -4 }, { 8767, 10, -4 }, { 16724, 10, -4 }, { 24113, 10, -4 }, { 21344, 10, -4 }, { -58567, 10, -4 }, { -33158, 10, -4 }, { -50755, 10, -4 }, { -40888, 10, -4 }, { -18154, 10, -4 }, { -63128, 10, -4 }, { -30177, 10, -4 }, { -52381, 10, -4 }, { 42096, 10, -4 }, { 56486, 10, -4 }, { 62612, 10, -4 }, { 60507, 10, -4 }, { 49356, 10, -4 }, { 4925, 10, -3 }, { 15104, 10, -4 }, { 35329, 10, -4 }, { 1206, 10, -4 }, { 11304, 10, -4 } }, y { { 17807, 10, -4 }, { -8179, 10, -4 }, { 23418, 10, -4 }, { -1585, 10, -4 }, { 1943, 10, -3 }, { 14729, 10, -4 }, { 25279, 10, -4 }, { 5574, 10, -4 }, { 32746, 10, -4 }, { 13746, 10, -4 }, { 6911, 10, -4 }, { -1409, 10, -4 }, { 6599, 10, -4 }, { 30744, 10, -4 }, { -6613, 10, -4 }, { 13292, 10, -4 }, { -5022, 10, -4 }, { 22078, 10, -4 }, { -15284, 10, -4 }, { -13686, 10, -4 }, { -18725, 10, -4 }, { 11167, 10, -4 }, { -3415, 10, -4 }, { -18134, 10, -4 }, { -27261, 10, -4 }, { -19141, 10, -4 }, { -37395, 10, -4 }, { -29273, 10, -4 }, { -38399, 10, -4 }, { 20103, 10, -4 }, { 20742, 10, -4 }, { 32476, 10, -4 }, { -1272, 10, -4 }, { -689, 10, -4 }, { 39707, 10, -4 }, { 38755, 10, -4 }, { 18869, 10, -4 }, { 6809, 10, -4 }, { 34215, 10, -4 }, { 39666, 10, -4 }, { -3666, 10, -4 }, { 10263, 10, -4 }, { 10836, 10, -4 }, { 24167, 10, -4 }, { -1278, 10, -4 }, { -19214, 10, -4 }, { -1651, 10, -3 }, { -25441, 10, -4 }, { 23256, 10, -4 }, { 12262, 10, -4 }, { 14968, 10, -4 }, { -9339, 10, -4 }, { -4051, 10, -4 }, { -27007, 10, -4 }, { -12106, 10, -4 }, { -44543, 10, -4 }, { -30057, 10, -4 }, { -46297, 10, -4 } }, z { { 19253, 10, -4 }, { 6219, 10, -4 }, { 2266, 10, -4 }, { -11526, 10, -4 }, { -1396, 10, -4 }, { -7987, 10, -4 }, { 3099, 10, -4 }, { -8042, 10, -4 }, { 1979, 10, -4 }, { -8767, 10, -4 }, { -6902, 10, -4 }, { 3958, 10, -4 }, { -16263, 10, -4 }, { 1754, 10, -4 }, { 805, 10, -4 }, { -29354, 10, -4 }, { 16204, 10, -4 }, { 7736, 10, -4 }, { 9323, 10, -4 }, { 24823, 10, -4 }, { 21415, 10, -4 }, { 164, 10, -3 }, { -1661, 10, -4 }, { 776, 10, -4 }, { -8113, 10, -4 }, { 4128, 10, -4 }, { -13654, 10, -4 }, { -1411, 10, -4 }, { -10303, 10, -4 }, { -17576, 10, -4 }, { 13049, 10, -4 }, { 244, 10, -3 }, { -16603, 10, -4 }, { 927, 10, -4 }, { 1043, 10, -3 }, { -721, 10, -3 }, { -1847, 10, -3 }, { -8423, 10, -4 }, { -8362, 10, -4 }, { 8146, 10, -4 }, { -16341, 10, -4 }, { -36015, 10, -4 }, { -34304, 10, -4 }, { -28153, 10, -4 }, { 19157, 10, -4 }, { 6679, 10, -4 }, { 34282, 10, -4 }, { 28259, 10, -4 }, { -10783, 10, -4 }, { 12291, 10, -4 }, { -419, 10, -3 }, { 568, 10, -4 }, { -124, 10, -2 }, { -10763, 10, -4 }, { 11117, 10, -4 }, { -20526, 10, -4 }, { 121, 10, -3 }, { -14602, 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 "039B407100000003" }, { 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 { 560059, 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 { 50839, 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 { "11135609 12 17895490184436333369", "11488393 25 18339928117506498642", "11595378 159 16056889004773627153", "11796584 16 17749097924737689465", "12128747 34 18340202969532972813", "12596602 18 16701731773758437857", "13347071 3 17478053117018266407", "13402501 40 18260553363130791930", "1361 2 18341883130552817783", "14068700 686 18409440389387063748", "14251757 17 18040429971587933241", "14659021 117 16824176313981278658", "14840074 17 17989205941100628991", "15684970 41 13970830832881033053", "15721738 15 17324338737401945055", "15927050 60 17619916497164664836", "19315092 285 16771510024615769997", "1979834 28 18341612663455409208", "20028762 73 17840872098623701591", "20101258 96 17983303624974709222", "20764821 26 18196363943468968726", "21623969 137 18409731798474384392", "23559900 14 18040713684359123925", "23572383 38 18187640267436846086", "3044373 233 18191326899865887410", "3117164 225 17984438342829738881", "354706 132 17679034699011261326", "3737641 26 18200606787078761318", "4015057 19 18196635325256949941", "4435113 14 18042139772267337219", "445580 102 18408891736719380578", "508706 21 17676202503066015643", "5309563 4 18410859875365319185", "57307002 85 17822021942132178786", "86090 222 18338807805093372290", "9709674 26 18194119603691696982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1213, 10, -2 }, { 456, 10, -2 }, { 193, 10, -2 }, { 139, 10, -2 }, { 14, 10, -1 }, { -12, 10, -2 }, { 34, 10, -1 }, { 78, 10, -2 }, { -482, 10, -2 }, { -48, 10, -2 }, { 292, 10, -2 }, { 3, 10, -1 }, { 39, 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 { 1220203, 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 { 3156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 10, 91, 49, 71, 98, 47, 39, 104, 89, 36, 78, 97, 73, 96, 101, 33, 85, 19, 93, 28, 80, 60, 22, 1, 90, 83, 35, 34, 16, 48, 86, 20, 5, 66, 9, 61, 38, 15, 31, 87, 50, 88, 44, 79, 95, 103, 68, 102, 7, 52, 21, 75, 29, 64, 58, 25, 70, 11, 55, 100, 69, 84, 74, 13, 76, 57, 94, 99, 43, 81, 40, 51, 2, 53, 45, 67, 12, 26, 30, 63, 56, 23, 17, 59, 6, 46, 62, 24, 37, 4, 72, 92, 82, 18, 41, 65, 32, 42, 54, 14, 27, 8, 77 } } } } }, 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 { "37", "1 -0.57", "10 0.27", "11 -0.18", "13 -0.33", "14 0.33", "15 -0.15", "16 0.18", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.3", "23 0.28", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 0.03", "41 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.18", "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 { 92, 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 4 donor", "1 5 donor", "5 4 11 12 13 15 rings", "6 12 15 17 19 20 21 rings", "6 24 25 26 27 28 29 rings", "6 3 6 7 8 9 10 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 2 } } }