PC-Compounds ::= { { id { id cid 60193951 }, 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 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 16, 20, 62, 30, 35, 9, 10, 16, 11, 14, 19, 13, 18, 26, 33, 34, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 13, 15, 14, 20, 42, 18, 25, 17, 21, 22, 43, 27, 28, 44, 45, 46, 47, 23, 48, 49, 24, 50, 51, 24, 52, 53, 54, 55, 29, 56, 57, 58, 59, 30, 60, 31, 32, 30, 61, 33, 63, 34, 64, 65, 66, 67, 68, 69 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 20, below 42, parity clockwise, 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 }, conformers { { x { { -37708, 10, -4 }, { 36054, 10, -4 }, { -16522, 10, -4 }, { -23295, 10, -4 }, { 20066, 10, -4 }, { 14855, 10, -4 }, { 6515, 10, -3 }, { -4625, 10, -4 }, { -18652, 10, -4 }, { -1026, 10, -3 }, { 6105, 10, -4 }, { 83, 10, -4 }, { 13234, 10, -4 }, { 24012, 10, -4 }, { -6685, 10, -4 }, { -35648, 10, -4 }, { -46853, 10, -4 }, { 2875, 10, -4 }, { 22926, 10, -4 }, { 27452, 10, -4 }, { -49392, 10, -4 }, { -59893, 10, -4 }, { -64099, 10, -4 }, { -67382, 10, -4 }, { -19801, 10, -4 }, { 27264, 10, -4 }, { -122, 10, -4 }, { 37707, 10, -4 }, { -22913, 10, -4 }, { -13211, 10, -4 }, { 43941, 10, -4 }, { 4518, 10, -3 }, { 57561, 10, -4 }, { 58746, 10, -4 }, { -6149, 10, -4 }, { -23439, 10, -4 }, { -1957, 10, -3 }, { -6919, 10, -4 }, { -9773, 10, -4 }, { 536, 10, -3 }, { 4017, 10, -4 }, { 33085, 10, -4 }, { -446, 10, -2 }, { 18463, 10, -4 }, { 18504, 10, -4 }, { 329, 10, -2 }, { 18591, 10, -4 }, { -47264, 10, -4 }, { -43086, 10, -4 }, { -58586, 10, -4 }, { -65705, 10, -4 }, { -65945, 10, -4 }, { -70195, 10, -4 }, { -7814, 10, -3 }, { -63609, 10, -4 }, { -27554, 10, -4 }, { 27447, 10, -4 }, { 35786, 10, -4 }, { 27817, 10, -4 }, { 775, 10, -3 }, { -33056, 10, -4 }, { 38204, 10, -4 }, { 38437, 10, -4 }, { 40658, 10, -4 }, { 62895, 10, -4 }, { 65016, 10, -4 }, { -10525, 10, -4 }, { 1924, 10, -4 }, { -2487, 10, -4 } }, y { { -20751, 10, -4 }, { 12071, 10, -4 }, { 57063, 10, -4 }, { -14834, 10, -4 }, { -14821, 10, -4 }, { 22188, 10, -4 }, { -23042, 10, -4 }, { -9061, 10, -4 }, { -11075, 10, -4 }, { -14707, 10, -4 }, { -1785, 10, -3 }, { 5765, 10, -4 }, { 8753, 10, -4 }, { -753, 10, -4 }, { 17611, 10, -4 }, { -17651, 10, -4 }, { -16613, 10, -4 }, { 27845, 10, -4 }, { -1883, 10, -3 }, { 954, 10, -4 }, { -30212, 10, -4 }, { -12756, 10, -4 }, { -33373, 10, -4 }, { -25897, 10, -4 }, { 20935, 10, -4 }, { 29611, 10, -4 }, { 41174, 10, -4 }, { -20301, 10, -4 }, { 34228, 10, -4 }, { 44183, 10, -4 }, { -12711, 10, -4 }, { -2926, 10, -3 }, { -14438, 10, -4 }, { -30247, 10, -4 }, { 668, 10, -2 }, { -2146, 10, -4 }, { -19267, 10, -4 }, { -2474, 10, -3 }, { -8134, 10, -4 }, { -16468, 10, -4 }, { -28508, 10, -4 }, { 1586, 10, -4 }, { -8976, 10, -4 }, { -1192, 10, -3 }, { -28667, 10, -4 }, { -7777, 10, -4 }, { 2527, 10, -4 }, { -29906, 10, -4 }, { -38082, 10, -4 }, { -7515, 10, -4 }, { -6151, 10, -4 }, { -44121, 10, -4 }, { -29533, 10, -4 }, { -244, 10, -2 }, { -31385, 10, -4 }, { 13371, 10, -4 }, { 37112, 10, -4 }, { 23004, 10, -4 }, { 34471, 10, -4 }, { 48556, 10, -4 }, { 36727, 10, -4 }, { 13041, 10, -4 }, { -5614, 10, -4 }, { -35383, 10, -4 }, { -8753, 10, -4 }, { -37095, 10, -4 }, { 76453, 10, -4 }, { 64824, 10, -4 }, { 67794, 10, -4 } }, z { { -18507, 10, -4 }, { 27043, 10, -4 }, { -8749, 10, -4 }, { -1635, 10, -4 }, { 8309, 10, -4 }, { 5034, 10, -4 }, { -12471, 10, -4 }, { 5334, 10, -4 }, { 11561, 10, -4 }, { -7956, 10, -4 }, { 12267, 10, -4 }, { 4323, 10, -4 }, { 6914, 10, -4 }, { 10981, 10, -4 }, { 549, 10, -4 }, { -6783, 10, -4 }, { 3109, 10, -4 }, { 1151, 10, -4 }, { -5456, 10, -4 }, { 25823, 10, -4 }, { 9712, 10, -4 }, { -3893, 10, -4 }, { 7214, 10, -4 }, { -5584, 10, -4 }, { -3417, 10, -4 }, { 5705, 10, -4 }, { -1913, 10, -4 }, { -7912, 10, -4 }, { -6505, 10, -4 }, { -5745, 10, -4 }, { -17754, 10, -4 }, { -346, 10, -4 }, { -19624, 10, -4 }, { -2993, 10, -4 }, { -7784, 10, -4 }, { 15661, 10, -4 }, { 18766, 10, -4 }, { -10766, 10, -4 }, { -16686, 10, -4 }, { 23139, 10, -4 }, { 10663, 10, -4 }, { 5306, 10, -4 }, { 10619, 10, -4 }, { -12717, 10, -4 }, { -7545, 10, -4 }, { 29589, 10, -4 }, { 32072, 10, -4 }, { 20452, 10, -4 }, { 5401, 10, -4 }, { -13412, 10, -4 }, { 267, 10, -3 }, { 6367, 10, -4 }, { 15481, 10, -4 }, { -6873, 10, -4 }, { -14289, 10, -4 }, { -4115, 10, -4 }, { -2245, 10, -4 }, { 4093, 10, -4 }, { 15473, 10, -4 }, { -1125, 10, -4 }, { -9523, 10, -4 }, { 36475, 10, -4 }, { -23835, 10, -4 }, { 7382, 10, -4 }, { -2717, 10, -3 }, { 2621, 10, -4 }, { -10539, 10, -4 }, { -14918, 10, -4 }, { 2492, 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 "03967C9F00000001" }, { 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 { 1003527, 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 { 66153, 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 { "10169797 241 17246403575214853603", "10411042 1 18410295817679866743", "11297750 10 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68275, 10, -2 }, { 1296, 10, -2 }, { 745, 10, -2 }, { 165, 10, -2 }, { 482, 10, -2 }, { 1564, 10, -2 }, { -54, 10, -2 }, { -2192, 10, -2 }, { 369, 10, -2 }, { 34, 10, -1 }, { 23, 10, -1 }, { -186, 10, -2 }, { -37, 10, -2 }, { 252, 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 { 149751, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 21, 22, 6, 17, 7, 20, 3, 8, 18, 19, 15, 11, 5, 14, 10, 13, 16, 9, 2, 12 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.57", "17 0.06", "18 -0.15", "19 0.41", "2 -0.68", "20 0.28", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 0.16", "34 0.16", "35 0.28", "4 -0.51", "5 -0.81", "56 0.15", "6 0.05", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { 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 { 82, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 17 21 22 23 24 rings", "5 6 12 13 15 18 rings", "6 15 18 25 27 29 30 rings", "6 5 8 11 12 13 14 rings", "6 7 28 31 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }