PC-Compounds ::= { { id { id cid 60189974 }, 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, 75, 76 }, element { s, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37 }, aid2 { 2, 5, 13, 17, 71, 27, 8, 10, 19, 20, 27, 14, 16, 9, 12, 38, 11, 14, 11, 39, 40, 15, 17, 41, 42, 21, 22, 23, 18, 16, 43, 27, 44, 45, 28, 30, 24, 46, 47, 25, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 26, 59, 60, 26, 61, 62, 63, 64, 29, 65, 31, 35, 36, 66, 32, 37, 33, 67, 68, 34, 69, 70, 37, 72, 73, 36, 74, 75, 76 }, order { double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 13, bottom 5, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 9, below 38, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -20279, 10, -4 }, { -20994, 10, -4 }, { -35256, 10, -4 }, { 39495, 10, -4 }, { -8545, 10, -4 }, { 48878, 10, -4 }, { 16858, 10, -4 }, { -11691, 10, -4 }, { 1091, 10, -4 }, { 4112, 10, -4 }, { 10229, 10, -4 }, { -16628, 10, -4 }, { -11795, 10, -4 }, { 469, 10, -3 }, { 22734, 10, -4 }, { 25524, 10, -4 }, { -31307, 10, -4 }, { -4188, 10, -4 }, { 46514, 10, -4 }, { 62564, 10, -4 }, { -22362, 10, -4 }, { -2402, 10, -4 }, { -3826, 10, -4 }, { 50016, 10, -4 }, { 66349, 10, -4 }, { 64222, 10, -4 }, { 38595, 10, -4 }, { -16142, 10, -4 }, { -24723, 10, -4 }, { -813, 10, -4 }, { -37353, 10, -4 }, { -44647, 10, -4 }, { -58289, 10, -4 }, { -56132, 10, -4 }, { -21348, 10, -4 }, { -9392, 10, -4 }, { -43758, 10, -4 }, { -1919, 10, -3 }, { 2191, 10, -4 }, { 11213, 10, -4 }, { -15835, 10, -4 }, { -1039, 10, -3 }, { 29905, 10, -4 }, { -33522, 10, -4 }, { -37487, 10, -4 }, { 52968, 10, -4 }, { 36314, 10, -4 }, { 63282, 10, -4 }, { 69271, 10, -4 }, { -17691, 10, -4 }, { -2923, 10, -3 }, { -28417, 10, -4 }, { 3461, 10, -4 }, { 4678, 10, -4 }, { -8088, 10, -4 }, { 471, 10, -4 }, { -10353, 10, -4 }, { 4922, 10, -4 }, { 42934, 10, -4 }, { 49003, 10, -4 }, { 76797, 10, -4 }, { 60174, 10, -4 }, { 71426, 10, -4 }, { 66153, 10, -4 }, { -18625, 10, -4 }, { 8443, 10, -4 }, { -45755, 10, -4 }, { -39509, 10, -4 }, { -65428, 10, -4 }, { -62419, 10, -4 }, { -44731, 10, -4 }, { -64655, 10, -4 }, { -54485, 10, -4 }, { -27878, 10, -4 }, { -6779, 10, -4 }, { -40407, 10, -4 } }, y { { -39495, 10, -4 }, { -45124, 10, -4 }, { -14565, 10, -4 }, { 13571, 10, -4 }, { -279, 10, -2 }, { 7914, 10, -4 }, { 1161, 10, -3 }, { -13658, 10, -4 }, { -6323, 10, -4 }, { -28276, 10, -4 }, { -14794, 10, -4 }, { -12438, 10, -4 }, { -51544, 10, -4 }, { 6749, 10, -4 }, { -10313, 10, -4 }, { 2977, 10, -4 }, { -16079, 10, -4 }, { 16569, 10, -4 }, { 1224, 10, -4 }, { 1292, 10, -3 }, { -60399, 10, -4 }, { -6004, 10, -3 }, { -43903, 10, -4 }, { 10465, 10, -4 }, { 22467, 10, -4 }, { 15951, 10, -4 }, { 8637, 10, -4 }, { 19767, 10, -4 }, { 29267, 10, -4 }, { 22872, 10, -4 }, { 32653, 10, -4 }, { 22926, 10, -4 }, { 29536, 10, -4 }, { 44383, 10, -4 }, { 35571, 10, -4 }, { 32375, 10, -4 }, { 44446, 10, -4 }, { -10023, 10, -4 }, { -29894, 10, -4 }, { -35698, 10, -4 }, { -2165, 10, -4 }, { -17881, 10, -4 }, { -16832, 10, -4 }, { -26392, 10, -4 }, { -945, 10, -3 }, { -7647, 10, -4 }, { -2341, 10, -4 }, { 17992, 10, -4 }, { 4256, 10, -4 }, { -67909, 10, -4 }, { -54499, 10, -4 }, { -65733, 10, -4 }, { -66819, 10, -4 }, { -54447, 10, -4 }, { -66378, 10, -4 }, { -51326, 10, -4 }, { -37925, 10, -4 }, { -382, 10, -2 }, { 18843, 10, -4 }, { 5075, 10, -4 }, { 25575, 10, -4 }, { 31513, 10, -4 }, { 7783, 10, -4 }, { 23248, 10, -4 }, { 14948, 10, -4 }, { 20476, 10, -4 }, { 13061, 10, -4 }, { 21819, 10, -4 }, { 25456, 10, -4 }, { 27679, 10, -4 }, { -16698, 10, -4 }, { 48721, 10, -4 }, { 49974, 10, -4 }, { 42928, 10, -4 }, { 37255, 10, -4 }, { 53269, 10, -4 } }, z { { -6313, 10, -4 }, { -20198, 10, -4 }, { 27854, 10, -4 }, { -25791, 10, -4 }, { -4241, 10, -4 }, { -5138, 10, -4 }, { -5038, 10, -4 }, { -1299, 10, -4 }, { -3968, 10, -4 }, { -11928, 10, -4 }, { -10104, 10, -4 }, { 13129, 10, -4 }, { 4194, 10, -4 }, { -1657, 10, -4 }, { -13811, 10, -4 }, { -10996, 10, -4 }, { 1429, 10, -3 }, { 4065, 10, -4 }, { 7657, 10, -4 }, { -7, 10, -1 }, { 10868, 10, -4 }, { -4419, 10, -4 }, { 14813, 10, -4 }, { 19294, 10, -4 }, { 4291, 10, -4 }, { 17958, 10, -4 }, { -14559, 10, -4 }, { -2372, 10, -4 }, { 3168, 10, -4 }, { 16043, 10, -4 }, { -3627, 10, -4 }, { -12458, 10, -4 }, { -14378, 10, -4 }, { -11703, 10, -4 }, { 15146, 10, -4 }, { 21583, 10, -4 }, { -3354, 10, -4 }, { -8447, 10, -4 }, { -22598, 10, -4 }, { -8274, 10, -4 }, { 16773, 10, -4 }, { 20263, 10, -4 }, { -1865, 10, -3 }, { 11689, 10, -4 }, { 8146, 10, -4 }, { 7854, 10, -4 }, { 9102, 10, -4 }, { -16675, 10, -4 }, { -7223, 10, -4 }, { 17338, 10, -4 }, { 17053, 10, -4 }, { 3444, 10, -4 }, { 1902, 10, -4 }, { -10506, 10, -4 }, { -11339, 10, -4 }, { 21712, 10, -4 }, { 21207, 10, -4 }, { 11706, 10, -4 }, { 19542, 10, -4 }, { 28778, 10, -4 }, { 3213, 10, -4 }, { 3637, 10, -4 }, { 19265, 10, -4 }, { 25898, 10, -4 }, { -11804, 10, -4 }, { 21227, 10, -4 }, { -7843, 10, -4 }, { -22073, 10, -4 }, { -7101, 10, -4 }, { -24345, 10, -4 }, { 28337, 10, -4 }, { -6396, 10, -4 }, { -2097, 10, -3 }, { 19768, 10, -4 }, { 30927, 10, -4 }, { 192, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966D1600000001" }, { 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 { 118651, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50829, 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 18267277963835972440", "10290309 65 18338531745669553626", "10675989 125 17689716364118124773", "11062273 23 18269846470185321462", "11136131 41 18189327967016469259", "11991303 11 18408038516028782956", "12160290 23 18124063288304130790", "12293681 160 17988638541292602545", "12608794 3 18197797672446014897", "12788726 201 18117009977273382442", "13140716 1 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}, { -2, 10, 1 }, { 128, 10, -2 }, { -1094, 10, -2 }, { -86, 10, -2 }, { 24, 10, -2 }, { -2, 10, -1 }, { 226, 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 { 1561549, 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 { 4112, 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 { 1, 14, 10, 15, 9, 5, 13, 2, 8, 4, 12, 16, 6, 11, 3, 7 } } } } }, 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 { "35", "1 0.37", "10 0.41", "11 -0.14", "13 0.19", "14 0.31", "15 -0.15", "16 0.4", "17 0.28", "19 0.3", "2 -0.5", "20 0.3", "27 0.54", "28 -0.15", "29 0.03", "3 -0.68", "30 -0.15", "31 -0.17", "32 0.14", "34 0.14", "35 -0.15", "36 -0.15", "37 -0.29", "4 -0.57", "43 0.15", "5 -0.6", "6 -0.66", "65 0.15", "66 0.15", "7 -0.62", "71 0.4", "74 0.15", "75 0.15", "76 0.15", "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 { 104, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 7 acceptor", "4 13 21 22 23 hydrophobe", "5 31 32 33 34 37 rings", "5 5 8 9 10 11 rings", "6 18 28 29 30 35 36 rings", "6 6 19 20 24 25 26 rings", "6 7 9 11 14 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }