PC-Compounds ::= { { id { id cid 5288209 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 62, 23, 24, 57, 5, 7, 10, 11, 6, 30, 31, 8, 32, 33, 9, 12, 9, 34, 35, 13, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 15, 46, 16, 17, 47, 48, 49, 18, 50, 19, 51, 20, 52, 21, 22, 23, 53, 54, 55, 56, 25, 26, 27, 58, 28, 59, 29, 60, 29, 61 }, order { double, single, single, 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, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 42, right 14, rtop 46, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 50, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 51, right 19, rtop 52, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 22, right 21, rtop 53, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { 51944, 10, -4 }, { 106685, 10, -4 }, { 53715, 10, -4 }, { -74169, 10, -4 }, { -8872, 10, -3 }, { -89285, 10, -4 }, { -64606, 10, -4 }, { -81572, 10, -4 }, { -6818, 10, -3 }, { -69306, 10, -4 }, { -74902, 10, -4 }, { -51433, 10, -4 }, { -59703, 10, -4 }, { -40134, 10, -4 }, { -2657, 10, -3 }, { -25, 10, -1 }, { -15491, 10, -4 }, { -1698, 10, -4 }, { 853, 10, -3 }, { 22541, 10, -4 }, { 32943, 10, -4 }, { 24798, 10, -4 }, { 47256, 10, -4 }, { 67231, 10, -4 }, { 72006, 10, -4 }, { 75392, 10, -4 }, { 85329, 10, -4 }, { 88715, 10, -4 }, { 93683, 10, -4 }, { -93425, 10, -4 }, { -94808, 10, -4 }, { -99704, 10, -4 }, { -85171, 10, -4 }, { -8012, 10, -3 }, { -87666, 10, -4 }, { -68263, 10, -4 }, { -76294, 10, -4 }, { -59541, 10, -4 }, { -65646, 10, -4 }, { -82899, 10, -4 }, { -76959, 10, -4 }, { -51076, 10, -4 }, { -6608, 10, -3 }, { -54524, 10, -4 }, { -52514, 10, -4 }, { -40474, 10, -4 }, { -30617, 10, -4 }, { -29004, 10, -4 }, { -14893, 10, -4 }, { -16866, 10, -4 }, { 255, 10, -4 }, { 6552, 10, -4 }, { 31279, 10, -4 }, { 21475, 10, -4 }, { 19633, 10, -4 }, { 35339, 10, -4 }, { 48261, 10, -4 }, { 65584, 10, -4 }, { 72287, 10, -4 }, { 89078, 10, -4 }, { 95183, 10, -4 }, { 108405, 10, -4 } }, y { { -20693, 10, -4 }, { 13276, 10, -4 }, { -2098, 10, -4 }, { 13032, 10, -4 }, { 8737, 10, -4 }, { -1317, 10, -4 }, { 882, 10, -4 }, { -13877, 10, -4 }, { -11316, 10, -4 }, { 23055, 10, -4 }, { 20364, 10, -4 }, { 3447, 10, -4 }, { -23818, 10, -4 }, { -1607, 10, -4 }, { 482, 10, -4 }, { 9028, 10, -4 }, { -4834, 10, -4 }, { -3383, 10, -4 }, { -9217, 10, -4 }, { -8036, 10, -4 }, { -13793, 10, -4 }, { 292, 10, -4 }, { -1251, 10, -3 }, { 1828, 10, -4 }, { 12564, 10, -4 }, { -515, 10, -3 }, { 16433, 10, -4 }, { -1282, 10, -4 }, { 951, 10, -3 }, { 4245, 10, -4 }, { 17494, 10, -4 }, { -393, 10, -3 }, { 3019, 10, -4 }, { -19831, 10, -4 }, { -19933, 10, -4 }, { 18333, 10, -4 }, { 31435, 10, -4 }, { 27298, 10, -4 }, { 25734, 10, -4 }, { 2787, 10, -3 }, { 13372, 10, -4 }, { 9423, 10, -4 }, { -32571, 10, -4 }, { -25367, 10, -4 }, { -23905, 10, -4 }, { -731, 10, -3 }, { 4609, 10, -4 }, { 19064, 10, -4 }, { 1054, 10, -3 }, { -11026, 10, -4 }, { 2708, 10, -4 }, { -15332, 10, -4 }, { -1984, 10, -3 }, { 10626, 10, -4 }, { -3969, 10, -4 }, { 965, 10, -4 }, { 3506, 10, -4 }, { 18023, 10, -4 }, { -13558, 10, -4 }, { 24857, 10, -4 }, { -6701, 10, -4 }, { 20897, 10, -4 } }, z { { -7813, 10, -4 }, { 693, 10, -4 }, { 6482, 10, -4 }, { -477, 10, -4 }, { 2855, 10, -4 }, { 14217, 10, -4 }, { -913, 10, -4 }, { 10451, 10, -4 }, { 3833, 10, -4 }, { 10242, 10, -4 }, { -14095, 10, -4 }, { -6503, 10, -4 }, { 3326, 10, -4 }, { -1297, 10, -4 }, { -6372, 10, -4 }, { -18737, 10, -4 }, { -765, 10, -4 }, { -4992, 10, -4 }, { 1472, 10, -4 }, { -2325, 10, -4 }, { 4005, 10, -4 }, { -14663, 10, -4 }, { 2, 10, -3 }, { 5001, 10, -4 }, { 12329, 10, -4 }, { -3746, 10, -4 }, { 1087, 10, -3 }, { -5204, 10, -4 }, { 2104, 10, -4 }, { -6004, 10, -4 }, { 5441, 10, -4 }, { 16399, 10, -4 }, { 23402, 10, -4 }, { 19551, 10, -4 }, { 3619, 10, -4 }, { 20071, 10, -4 }, { 11282, 10, -4 }, { 7627, 10, -4 }, { -16436, 10, -4 }, { -14062, 10, -4 }, { -22284, 10, -4 }, { -15536, 10, -4 }, { 1589, 10, -4 }, { 12841, 10, -4 }, { -4904, 10, -4 }, { 7959, 10, -4 }, { -27056, 10, -4 }, { -16856, 10, -4 }, { -2248, 10, -3 }, { 8108, 10, -4 }, { -13681, 10, -4 }, { 10259, 10, -4 }, { 12886, 10, -4 }, { -1313, 10, -3 }, { -23342, 10, -4 }, { -17539, 10, -4 }, { 13001, 10, -4 }, { 19185, 10, -4 }, { -977, 10, -3 }, { 16623, 10, -4 }, { -12052, 10, -4 }, { 6488, 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 "0050B11100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874173, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40596, 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 { "10 15 18334009493384188938", "10029044 110 16056301952350120954", "10625338 86 17417815011370176729", "106641 1 17312820490118031950", "11135926 11 14706924030496885715", "11181472 205 16916515735221013362", "11211813 163 9799683797629677997", "11315181 36 18201717333258138577", "11408170 108 13623796208586400032", "11638347 137 16443338751178423930", "11966995 178 18408326593498732284", "12013929 94 18131067195244776775", "12089408 11 16486969592407342862", "14118638 360 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datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1200286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3321, 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, 6, 3, 15, 21, 7, 24, 19, 8, 22, 4, 2, 5, 25, 20, 16, 12, 23, 13, 11, 18, 14, 9, 10, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.14", "21 -0.14", "22 0.14", "23 0.62", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.55", "4 0.14", "42 0.15", "46 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.37", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.45", "7 -0.14", "8 0.14", "9 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 16 hydrophobe", "1 2 donor", "1 22 hydrophobe", "1 3 donor", "3 4 10 11 hydrophobe", "6 24 25 26 27 28 29 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }