PC-Compounds ::= { { id { id cid 69689027 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { cl, cl, o, o, n, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 40, 40, 40, 41, 41, 41 }, aid2 { 35, 39, 37, 40, 38, 41, 16, 17, 21, 15, 22, 52, 21, 60, 61, 21, 27, 26, 28, 26, 29, 29, 67, 68, 13, 14, 15, 18, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 50, 51, 19, 20, 23, 53, 24, 54, 26, 55, 56, 25, 57, 25, 58, 59, 31, 32, 30, 33, 30, 34, 35, 62, 36, 63, 37, 64, 38, 65, 39, 39, 66, 38, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -97623, 10, -4 }, { -113284, 10, -4 }, { 70059, 10, -4 }, { 80849, 10, -4 }, { -33394, 10, -4 }, { 9454, 10, -4 }, { -50136, 10, -4 }, { -54932, 10, -4 }, { 37486, 10, -4 }, { 36983, 10, -4 }, { 52597, 10, -4 }, { -6183, 10, -4 }, { -1678, 10, -3 }, { -14326, 10, -4 }, { 2208, 10, -4 }, { -27074, 10, -4 }, { -24359, 10, -4 }, { 3727, 10, -4 }, { 7037, 10, -4 }, { 9374, 10, -4 }, { -46798, 10, -4 }, { 20736, 10, -4 }, { 15996, 10, -4 }, { 18334, 10, -4 }, { 21645, 10, -4 }, { 32536, 10, -4 }, { -68778, 10, -4 }, { 48029, 10, -4 }, { 47541, 10, -4 }, { 5358, 10, -3 }, { -75771, 10, -4 }, { -7553, 10, -3 }, { 53804, 10, -4 }, { 64603, 10, -4 }, { -89515, 10, -4 }, { -89276, 10, -4 }, { 64768, 10, -4 }, { 70176, 10, -4 }, { -96268, 10, -4 }, { 64686, 10, -4 }, { 93822, 10, -4 }, { -12371, 10, -4 }, { -22264, 10, -4 }, { -20012, 10, -4 }, { -7972, 10, -4 }, { 9064, 10, -4 }, { -42, 10, -2 }, { -34428, 10, -4 }, { -2233, 10, -3 }, { -19319, 10, -4 }, { -29669, 10, -4 }, { 3129, 10, -4 }, { 3001, 10, -4 }, { 7347, 10, -4 }, { 17865, 10, -4 }, { 23972, 10, -4 }, { 18609, 10, -4 }, { 22793, 10, -4 }, { 28632, 10, -4 }, { -5982, 10, -3 }, { -43328, 10, -4 }, { -70432, 10, -4 }, { -70166, 10, -4 }, { 49702, 10, -4 }, { 69078, 10, -4 }, { -94378, 10, -4 }, { 47955, 10, -4 }, { 56019, 10, -4 }, { 70338, 10, -4 }, { 54188, 10, -4 }, { 65636, 10, -4 }, { 95359, 10, -4 }, { 95146, 10, -4 }, { 101256, 10, -4 } }, y { { -20435, 10, -4 }, { 6061, 10, -4 }, { 2414, 10, -3 }, { 9432, 10, -4 }, { 4025, 10, -4 }, { -17645, 10, -4 }, { 1091, 10, -3 }, { 506, 10, -4 }, { -9785, 10, -4 }, { -29632, 10, -4 }, { -32684, 10, -4 }, { -6348, 10, -4 }, { -4964, 10, -4 }, { -8624, 10, -4 }, { -19007, 10, -4 }, { 6056, 10, -4 }, { 2615, 10, -4 }, { 5429, 10, -4 }, { 1282, 10, -3 }, { 8685, 10, -4 }, { 4967, 10, -4 }, { -26862, 10, -4 }, { 23466, 10, -4 }, { 19332, 10, -4 }, { 26722, 10, -4 }, { -21762, 10, -4 }, { 1681, 10, -4 }, { -5173, 10, -4 }, { -24718, 10, -4 }, { -12502, 10, -4 }, { -8569, 10, -4 }, { 13102, 10, -4 }, { 7105, 10, -4 }, { -7581, 10, -4 }, { -7398, 10, -4 }, { 14273, 10, -4 }, { 12068, 10, -4 }, { 472, 10, -3 }, { 4021, 10, -4 }, { 35657, 10, -4 }, { 5896, 10, -4 }, { -3288, 10, -4 }, { -14461, 10, -4 }, { -1799, 10, -3 }, { -10203, 10, -4 }, { -20586, 10, -4 }, { -27912, 10, -4 }, { 603, 10, -3 }, { 15933, 10, -4 }, { 12145, 10, -4 }, { -173, 10, -4 }, { -19622, 10, -4 }, { 10617, 10, -4 }, { 3103, 10, -4 }, { -36953, 10, -4 }, { -27751, 10, -4 }, { 29201, 10, -4 }, { 21828, 10, -4 }, { 34999, 10, -4 }, { 12098, 10, -4 }, { 15863, 10, -4 }, { -17446, 10, -4 }, { 21138, 10, -4 }, { 12996, 10, -4 }, { -13141, 10, -4 }, { 23243, 10, -4 }, { -41585, 10, -4 }, { -28046, 10, -4 }, { 44405, 10, -4 }, { 3702, 10, -3 }, { 34805, 10, -4 }, { 969, 10, -3 }, { -4968, 10, -4 }, { 10448, 10, -4 } }, z { { -13073, 10, -4 }, { -3081, 10, -4 }, { 6512, 10, -4 }, { -14449, 10, -4 }, { -2207, 10, -4 }, { 17534, 10, -4 }, { -15808, 10, -4 }, { 54, 10, -2 }, { 13982, 10, -4 }, { 324, 10, -4 }, { -17006, 10, -4 }, { 2151, 10, -4 }, { 13495, 10, -4 }, { -10938, 10, -4 }, { 5013, 10, -4 }, { 10804, 10, -4 }, { -13596, 10, -4 }, { 1069, 10, -4 }, { 12425, 10, -4 }, { -11262, 10, -4 }, { -383, 10, -3 }, { 18092, 10, -4 }, { 11451, 10, -4 }, { -12238, 10, -4 }, { -881, 10, -4 }, { 10253, 10, -4 }, { 3316, 10, -4 }, { 7028, 10, -4 }, { -643, 10, -3 }, { -359, 10, -3 }, { -3057, 10, -4 }, { 7622, 10, -4 }, { 10169, 10, -4 }, { -1079, 10, -3 }, { -5123, 10, -4 }, { 5556, 10, -4 }, { 3056, 10, -4 }, { -7436, 10, -4 }, { -817, 10, -4 }, { 4, 10, -3 }, { -9677, 10, -4 }, { 23369, 10, -4 }, { 14369, 10, -4 }, { -9917, 10, -4 }, { -19705, 10, -4 }, { -3422, 10, -4 }, { 5457, 10, -4 }, { 18932, 10, -4 }, { 10969, 10, -4 }, { -15533, 10, -4 }, { -22777, 10, -4 }, { 25284, 10, -4 }, { 2224, 10, -3 }, { -20323, 10, -4 }, { 14889, 10, -4 }, { 28533, 10, -4 }, { 20296, 10, -4 }, { -21821, 10, -4 }, { -1637, 10, -4 }, { -18582, 10, -4 }, { -21457, 10, -4 }, { -6382, 10, -4 }, { 12599, 10, -4 }, { 18359, 10, -4 }, { -18983, 10, -4 }, { 8977, 10, -4 }, { -18402, 10, -4 }, { -25327, 10, -4 }, { 3369, 10, -4 }, { 2805, 10, -4 }, { -10831, 10, -4 }, { 474, 10, -4 }, { -9874, 10, -4 }, { -16277, 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 "04275EC300000001" }, { 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 { 1621519, 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 { 71228, 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 { "10391435 84 17095246921943789315", "10580692 12 18409168793077031661", "11181472 205 17988089876811741169", "12013929 94 18201438130108826223", "12522641 24 18412257368104468657", "13165053 68 18199183087304636951", "13617811 41 17748830717716319692", "14117953 113 18113629993421570324", "14170010 4 18261111859450877977", "14747281 78 15430617146692316932", "14849402 71 18410855482247291393", "15840311 113 18411983581055894924", "16992787 43 18407762533935402964", "18365409 1 18270678796050884023", "20105231 36 15410892986047619967", "21781055 127 16128389155834609611", "24771293 8 17821449045498664757", "3633792 109 18410862070315491656", "4093350 32 18201719526942207902", "437795 51 18334579040322863954", "6081469 158 15123514696562489904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80089, 10, -2 }, { 3312, 10, -2 }, { 302, 10, -2 }, { 149, 10, -2 }, { 6482, 10, -2 }, { 41, 10, -2 }, { 3, 10, -2 }, { -496, 10, -2 }, { -885, 10, -2 }, { -57, 10, -1 }, { 12, 10, -2 }, { -84, 10, -2 }, { 4, 10, -1 }, { -77, 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 { 1719482, 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 { 445, 10, 0 } } } } }, 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 { 1, 131, 102, 32, 87, 74, 95, 41, 40, 115, 126, 71, 50, 47, 134, 106, 44, 68, 86, 39, 25, 56, 127, 110, 64, 113, 97, 132, 14, 61, 33, 67, 88, 99, 101, 111, 108, 98, 59, 109, 81, 57, 105, 53, 124, 51, 19, 6, 30, 117, 62, 76, 36, 125, 80, 63, 116, 123, 58, 120, 135, 85, 89, 17, 26, 112, 12, 55, 75, 7, 104, 34, 54, 84, 46, 28, 31, 118, 92, 60, 69, 91, 66, 103, 90, 10, 21, 37, 29, 27, 24, 3, 42, 43, 114, 20, 35, 122, 78, 79, 73, 5, 121, 119, 11, 70, 45, 48, 18, 9, 83, 107, 16, 52, 100, 49, 13, 130, 129, 38, 22, 72, 94, 128, 15, 133, 82, 77, 4, 96, 93, 8, 65, 23, 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 { "53", "1 -0.18", "10 -0.62", "11 -0.9", "12 0.14", "15 0.27", "16 0.37", "17 0.37", "18 -0.14", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.55", "22 0.41", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.48", "27 0.18", "28 0.31", "29 0.41", "3 -0.36", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.15", "37 0.08", "38 0.08", "39 0.18", "4 -0.36", "40 0.28", "41 0.28", "5 -0.79", "52 0.36", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.4", "68 0.4", "7 -0.85", "8 -0.63", "9 -0.62" } }, { 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 { 102, 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 { "14", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 10 11 29 cation", "3 9 10 26 cation", "4 5 7 8 21 cation", "6 18 19 20 23 24 25 rings", "6 27 31 32 35 36 39 rings", "6 28 30 33 34 37 38 rings", "6 5 12 13 14 16 17 rings", "6 9 10 26 28 29 30 rings" } } }, count { heavy-atom 41, 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 26 } } }