PC-Compounds ::= { { id { id cid 9982767 }, 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 }, element { s, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 2, 5, 20, 23, 26, 73, 27, 74, 62, 7, 8, 11, 14, 9, 12, 35, 10, 13, 36, 10, 37, 38, 39, 40, 15, 41, 42, 17, 18, 43, 16, 19, 44, 45, 46, 16, 47, 48, 49, 50, 20, 51, 52, 53, 54, 55, 21, 56, 57, 58, 22, 59, 24, 25, 29, 30, 26, 60, 61, 27, 31, 28, 63, 28, 64, 65, 66, 32, 67, 33, 68, 69, 70, 34, 71, 34, 72, 75 }, order { double, 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, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 17, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 28, bottom 24, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 28, bottom 25, below 64, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 16, right 19, rtop 56, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 59, right 22, rtop 24, rbottom 25, parity same, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -62155, 10, -4 }, { -69298, 10, -4 }, { 9055, 10, -3 }, { 55214, 10, -4 }, { -66781, 10, -4 }, { -1337, 10, -4 }, { -15799, 10, -4 }, { 5557, 10, -4 }, { -1397, 10, -3 }, { 488, 10, -4 }, { 278, 10, -4 }, { -25376, 10, -4 }, { 20207, 10, -4 }, { 4356, 10, -4 }, { 15079, 10, -4 }, { 22723, 10, -4 }, { -39518, 10, -4 }, { -26197, 10, -4 }, { 30195, 10, -4 }, { -45859, 10, -4 }, { 44114, 10, -4 }, { 54123, 10, -4 }, { -60251, 10, -4 }, { 68593, 10, -4 }, { 51892, 10, -4 }, { 76827, 10, -4 }, { 60295, 10, -4 }, { 75061, 10, -4 }, { -52275, 10, -4 }, { -66781, 10, -4 }, { 43372, 10, -4 }, { -50774, 10, -4 }, { -65279, 10, -4 }, { -57275, 10, -4 }, { -19767, 10, -4 }, { 1284, 10, -4 }, { -2112, 10, -3 }, { -15521, 10, -4 }, { 6307, 10, -4 }, { 842, 10, -4 }, { -3738, 10, -4 }, { -5027, 10, -4 }, { -21806, 10, -4 }, { 118, 10, -4 }, { 2308, 10, -4 }, { 15216, 10, -4 }, { 20055, 10, -4 }, { 1567, 10, -3 }, { 33124, 10, -4 }, { 19248, 10, -4 }, { -38965, 10, -4 }, { -45869, 10, -4 }, { -17895, 10, -4 }, { -26742, 10, -4 }, { -35186, 10, -4 }, { 27363, 10, -4 }, { -46869, 10, -4 }, { -40143, 10, -4 }, { 47034, 10, -4 }, { 69631, 10, -4 }, { 72847, 10, -4 }, { -65279, 10, -4 }, { 73868, 10, -4 }, { 59564, 10, -4 }, { 79564, 10, -4 }, { 80661, 10, -4 }, { -47131, 10, -4 }, { -73092, 10, -4 }, { 42083, 10, -4 }, { 3782, 10, -3 }, { -44533, 10, -4 }, { -70346, 10, -4 }, { 91367, 10, -4 }, { 45951, 10, -4 }, { -56104, 10, -4 } }, y { { 7011, 10, -4 }, { 11422, 10, -4 }, { -631, 10, -4 }, { -16933, 10, -4 }, { 9349, 10, -4 }, { 16884, 10, -4 }, { 11465, 10, -4 }, { 787, 10, -3 }, { -3841, 10, -4 }, { -6136, 10, -4 }, { 31591, 10, -4 }, { 15442, 10, -4 }, { 11085, 10, -4 }, { 15031, 10, -4 }, { 35367, 10, -4 }, { 25588, 10, -4 }, { 9631, 10, -4 }, { 30719, 10, -4 }, { 2324, 10, -4 }, { 13636, 10, -4 }, { 5833, 10, -4 }, { -2938, 10, -4 }, { -10561, 10, -4 }, { 1183, 10, -4 }, { -16959, 10, -4 }, { -3471, 10, -4 }, { -22304, 10, -4 }, { -18517, 10, -4 }, { -1725, 10, -3 }, { -17132, 10, -4 }, { -24829, 10, -4 }, { -31065, 10, -4 }, { -30947, 10, -4 }, { -37914, 10, -4 }, { 15022, 10, -4 }, { 10156, 10, -4 }, { -8019, 10, -4 }, { -8976, 10, -4 }, { -10772, 10, -4 }, { -12869, 10, -4 }, { 38674, 10, -4 }, { 33335, 10, -4 }, { 1163, 10, -3 }, { 22281, 10, -4 }, { 5064, 10, -4 }, { 16351, 10, -4 }, { 3589, 10, -3 }, { 45449, 10, -4 }, { 28809, 10, -4 }, { 27059, 10, -4 }, { -1277, 10, -4 }, { 12864, 10, -4 }, { 34831, 10, -4 }, { 35581, 10, -4 }, { 33704, 10, -4 }, { -762, 10, -3 }, { 24506, 10, -4 }, { 10063, 10, -4 }, { 15928, 10, -4 }, { 12061, 10, -4 }, { -3012, 10, -4 }, { 18902, 10, -4 }, { 2055, 10, -4 }, { -33219, 10, -4 }, { -24086, 10, -4 }, { -21351, 10, -4 }, { -1207, 10, -3 }, { -11964, 10, -4 }, { -35253, 10, -4 }, { -21448, 10, -4 }, { -36488, 10, -4 }, { -36283, 10, -4 }, { 8968, 10, -4 }, { -1978, 10, -3 }, { -4867, 10, -3 } }, z { { 3758, 10, -4 }, { -8129, 10, -4 }, { -1845, 10, -4 }, { -20448, 10, -4 }, { 18324, 10, -4 }, { -297, 10, -3 }, { -1893, 10, -4 }, { 7572, 10, -4 }, { -702, 10, -4 }, { 4078, 10, -4 }, { 1378, 10, -4 }, { -13031, 10, -4 }, { 8785, 10, -4 }, { -1727, 10, -3 }, { 3302, 10, -4 }, { 12374, 10, -4 }, { -11052, 10, -4 }, { -14032, 10, -4 }, { 7025, 10, -4 }, { 2203, 10, -4 }, { 8366, 10, -4 }, { 6605, 10, -4 }, { 2222, 10, -4 }, { 7667, 10, -4 }, { 3142, 10, -4 }, { -4365, 10, -4 }, { -8228, 10, -4 }, { -6703, 10, -4 }, { 11299, 10, -4 }, { -802, 10, -3 }, { 9911, 10, -4 }, { 10087, 10, -4 }, { -9232, 10, -4 }, { -178, 10, -4 }, { 7713, 10, -4 }, { 17483, 10, -4 }, { 6468, 10, -4 }, { -10259, 10, -4 }, { -3965, 10, -4 }, { 12706, 10, -4 }, { -5866, 10, -4 }, { 10825, 10, -4 }, { -2268, 10, -3 }, { -24282, 10, -4 }, { -21308, 10, -4 }, { -17597, 10, -4 }, { -6458, 10, -4 }, { 7579, 10, -4 }, { 12332, 10, -4 }, { 22692, 10, -4 }, { -11876, 10, -4 }, { -19398, 10, -4 }, { -19807, 10, -4 }, { -4243, 10, -4 }, { -19566, 10, -4 }, { 3903, 10, -4 }, { 2989, 10, -4 }, { 10801, 10, -4 }, { 10918, 10, -4 }, { 8714, 10, -4 }, { 1689, 10, -3 }, { 21692, 10, -4 }, { -13366, 10, -4 }, { -8968, 10, -4 }, { 162, 10, -3 }, { -15702, 10, -4 }, { 19333, 10, -4 }, { -15174, 10, -4 }, { 7153, 10, -4 }, { 18599, 10, -4 }, { 17131, 10, -4 }, { -1722, 10, -3 }, { -521, 10, -4 }, { -21305, 10, -4 }, { -1123, 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 "0098532F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949444, 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 { 50806, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", 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"255183 451 18336261352953156173", "2747138 104 18201716246093745744", "2838139 119 9079106761167938480", "335507 130 17822018600684564701", "4149490 64 18339354177470297130", "437795 70 18187364363249211163", "437815 12 18411420630669424409", "636775 8 18341619179691209702", "6691757 9 14764341661138360285", "8863177 126 18410852178868106411", "999808 66 18342738515859356287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68096, 10, -2 }, { 2396, 10, -2 }, { 409, 10, -2 }, { 139, 10, -2 }, { 1462, 10, -2 }, { 64, 10, -2 }, { 23, 10, -2 }, { 1896, 10, -2 }, { 135, 10, -2 }, { -397, 10, -2 }, { 28, 10, -2 }, { -23, 10, -2 }, { -11, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1424489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3876, 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, 13, 5, 10, 9, 11, 4, 2, 3, 8, 12, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.14", "13 -0.28", "16 0.14", "19 -0.15", "2 -0.65", "20 0.11", "21 -0.15", "22 -0.14", "23 -0.01", "24 0.14", "25 -0.14", "26 0.28", "27 0.42", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.3", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.68", "5 -0.99", "56 0.15", "59 0.15", "62 0.4", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.4", "75 0.15", "8 0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "5 6 7 8 9 10 rings", "6 22 24 25 26 27 28 rings", "6 23 29 30 32 33 34 rings", "6 6 8 11 13 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }