PC-Compounds ::= { { id { id cid 19150307 }, 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 { 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, 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 7, 8, 11, 12, 13, 35, 8, 23, 13, 23, 10, 44, 45, 11, 28, 9, 31, 32, 10, 15, 16, 13, 19, 14, 33, 34, 17, 18, 24, 36, 25, 37, 21, 38, 22, 39, 27, 40, 21, 22, 29, 41, 42, 43, 26, 46, 26, 47, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 51, 52, 53, 54 }, conformers { { x { { -26388, 10, -4 }, { 21166, 10, -4 }, { -15772, 10, -4 }, { 8214, 10, -4 }, { -1527, 10, -4 }, { -37444, 10, -4 }, { -37544, 10, -4 }, { -14534, 10, -4 }, { -3447, 10, -3 }, { -2434, 10, -4 }, { -29605, 10, -4 }, { 33563, 10, -4 }, { 8716, 10, -4 }, { 45206, 10, -4 }, { -38033, 10, -4 }, { -28061, 10, -4 }, { 49558, 10, -4 }, { 51736, 10, -4 }, { -24426, 10, -4 }, { 66973, 10, -4 }, { 60441, 10, -4 }, { 62619, 10, -4 }, { -4167, 10, -4 }, { -35184, 10, -4 }, { -25213, 10, -4 }, { -28775, 10, -4 }, { -27489, 10, -4 }, { -40208, 10, -4 }, { 78606, 10, -4 }, { -35524, 10, -4 }, { -39598, 10, -4 }, { -47046, 10, -4 }, { 33287, 10, -4 }, { 34844, 10, -4 }, { 21881, 10, -4 }, { -43053, 10, -4 }, { -25298, 10, -4 }, { 44544, 10, -4 }, { 48431, 10, -4 }, { -18271, 10, -4 }, { 63746, 10, -4 }, { 67633, 10, -4 }, { -4867, 10, -4 }, { -9915, 10, -4 }, { 7355, 10, -4 }, { -37963, 10, -4 }, { -20239, 10, -4 }, { -26563, 10, -4 }, { -23652, 10, -4 }, { -46513, 10, -4 }, { 77725, 10, -4 }, { 79231, 10, -4 }, { 87908, 10, -4 }, { -38048, 10, -4 } }, y { { 4758, 10, -4 }, { 623, 10, -4 }, { -157, 10, -3 }, { -3638, 10, -4 }, { 6455, 10, -4 }, { 16784, 10, -4 }, { -4727, 10, -4 }, { 1904, 10, -4 }, { -17409, 10, -4 }, { 2812, 10, -4 }, { 1703, 10, -3 }, { -2194, 10, -4 }, { -99, 10, -4 }, { -1065, 10, -4 }, { -18632, 10, -4 }, { -27955, 10, -4 }, { -12235, 10, -4 }, { 11166, 10, -4 }, { 28607, 10, -4 }, { 1057, 10, -4 }, { -11173, 10, -4 }, { 12227, 10, -4 }, { -417, 10, -3 }, { -30399, 10, -4 }, { -39723, 10, -4 }, { -40943, 10, -4 }, { 40712, 10, -4 }, { 2874, 10, -3 }, { 2196, 10, -4 }, { 40865, 10, -4 }, { -6995, 10, -4 }, { -605, 10, -4 }, { -12285, 10, -4 }, { 472, 10, -3 }, { 6768, 10, -4 }, { -10517, 10, -4 }, { -27211, 10, -4 }, { -21816, 10, -4 }, { 19946, 10, -4 }, { 28633, 10, -4 }, { -1995, 10, -3 }, { 21806, 10, -4 }, { -6992, 10, -4 }, { 715, 10, -3 }, { 6202, 10, -4 }, { -31354, 10, -4 }, { -47941, 10, -4 }, { -50107, 10, -4 }, { 50014, 10, -4 }, { 28314, 10, -4 }, { -4849, 10, -4 }, { 12232, 10, -4 }, { 114, 10, -4 }, { 50183, 10, -4 } }, z { { -4923, 10, -4 }, { -7162, 10, -4 }, { -25129, 10, -4 }, { -26176, 10, -4 }, { 7955, 10, -4 }, { 12447, 10, -4 }, { -6071, 10, -4 }, { -12152, 10, -4 }, { 1398, 10, -4 }, { -5577, 10, -4 }, { 1436, 10, -4 }, { -14071, 10, -4 }, { -13165, 10, -4 }, { -482, 10, -3 }, { 14828, 10, -4 }, { -5105, 10, -4 }, { 2313, 10, -4 }, { -3293, 10, -4 }, { -4142, 10, -4 }, { 12499, 10, -4 }, { 10972, 10, -4 }, { 5368, 10, -4 }, { -31447, 10, -4 }, { 21756, 10, -4 }, { 1823, 10, -4 }, { 15253, 10, -4 }, { 1977, 10, -4 }, { 1812, 10, -3 }, { 2176, 10, -3 }, { 13325, 10, -4 }, { -16625, 10, -4 }, { -24, 10, -2 }, { -18383, 10, -4 }, { -22499, 10, -4 }, { 879, 10, -4 }, { 20021, 10, -4 }, { -15585, 10, -4 }, { 1225, 10, -4 }, { -8779, 10, -4 }, { -13074, 10, -4 }, { 16463, 10, -4 }, { 6464, 10, -4 }, { -41879, 10, -4 }, { 13551, 10, -4 }, { 12758, 10, -4 }, { 32212, 10, -4 }, { -3245, 10, -4 }, { 20646, 10, -4 }, { -2106, 10, -4 }, { 2694, 10, -3 }, { 30101, 10, -4 }, { 26102, 10, -4 }, { 16381, 10, -4 }, { 18254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012435E300000001" }, { 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 { 1272438, 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 { 55969, 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 { "10074138 170 18409454652614003809", "10319688 67 18340499872300664841", "10319926 262 18341059527913904166", "10930396 42 18272082838292139819", "11607047 74 17258775920528118741", "11621639 183 18200594697031433192", "12523318 42 18410296912632458682", "12549972 3 17698478470778738063", "12788726 201 17757876481598059295", "12930653 34 18341342110317333695", "12988421 55 18048597023843348517", "13560911 23 18339628006713923280", "13583140 156 18130783469387951122", "13782708 43 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5875, 10, -1 }, { 1519, 10, -2 }, { 472, 10, -2 }, { 238, 10, -2 }, { 3904, 10, -2 }, { 26, 10, -2 }, { -101, 10, -2 }, { 77, 10, -2 }, { 1057, 10, -2 }, { -1105, 10, -2 }, { 311, 10, -2 }, { -15, 10, -2 }, { -43, 10, -2 }, { -1, 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 { 1279526, 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 { 3119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 84, 42, 138, 94, 80, 74, 147, 107, 64, 108, 109, 68, 8, 144, 60, 153, 100, 75, 12, 137, 115, 25, 102, 30, 128, 149, 26, 120, 111, 24, 132, 35, 57, 141, 150, 44, 106, 82, 92, 2, 53, 83, 134, 131, 136, 145, 121, 133, 78, 96, 105, 122, 36, 114, 123, 66, 54, 142, 63, 45, 62, 47, 48, 77, 127, 13, 52, 95, 112, 61, 113, 98, 118, 69, 88, 11, 90, 85, 49, 14, 135, 55, 101, 79, 130, 7, 27, 73, 89, 21, 56, 39, 93, 67, 126, 22, 65, 6, 32, 87, 148, 20, 51, 125, 33, 140, 103, 71, 29, 119, 117, 91, 18, 46, 50, 129, 38, 139, 72, 110, 70, 76, 31, 124, 40, 28, 3, 58, 4, 16, 10, 86, 59, 97, 19, 143, 41, 15, 17, 99, 152, 37, 34, 151, 146, 43, 104, 5, 116, 9, 23 } } } } }, 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 { "47", "1 -0.57", "10 0.1", "11 0.41", "12 0.51", "13 0.41", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.47", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.14", "3 -0.62", "30 -0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "54 0.15", "6 -0.62", "7 0.51", "8 0.41", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "11", "1 2 cation", "1 2 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 1 3 8 cation", "3 3 4 23 cation", "6 14 17 18 20 21 22 rings", "6 3 4 8 10 13 23 rings", "6 6 11 19 27 28 30 rings", "6 9 15 16 24 25 26 rings" } } }, count { heavy-atom 30, 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 6 } } }