PC-Compounds ::= { { id { id cid 5280360 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 10, 15, 47, 25, 57, 25, 7, 8, 12, 26, 10, 11, 27, 9, 28, 10, 29, 30, 14, 31, 32, 13, 33, 15, 34, 18, 36, 16, 37, 17, 38, 39, 19, 40, 41, 20, 42, 21, 43, 44, 22, 45, 46, 24, 48, 49, 23, 50, 51, 25, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 10, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 13, below 37, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 6, lbottom 33, right 13, rtop 34, rbottom 15, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 36, right 18, rtop 20, rbottom 42, 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 }, conformers { { x { { 40191, 10, -4 }, { 4147, 10, -3 }, { -7521, 10, -4 }, { -30274, 10, -4 }, { -7944, 10, -4 }, { 2299, 10, -3 }, { 22351, 10, -4 }, { 35621, 10, -4 }, { 45821, 10, -4 }, { 37077, 10, -4 }, { 14737, 10, -4 }, { 10678, 10, -4 }, { 2893, 10, -4 }, { 14303, 10, -4 }, { -9469, 10, -4 }, { -22022, 10, -4 }, { -27616, 10, -4 }, { 5427, 10, -4 }, { -39674, 10, -4 }, { -5862, 10, -4 }, { -45721, 10, -4 }, { -5354, 10, -4 }, { -1696, 10, -3 }, { -5757, 10, -3 }, { -17572, 10, -4 }, { 24501, 10, -4 }, { 18299, 10, -4 }, { 33807, 10, -4 }, { 51525, 10, -4 }, { 52615, 10, -4 }, { 4546, 10, -4 }, { 1927, 10, -3 }, { 8013, 10, -4 }, { 5542, 10, -4 }, { 486, 10, -2 }, { 22072, 10, -4 }, { -11221, 10, -4 }, { -19894, 10, -4 }, { -29797, 10, -4 }, { -30503, 10, -4 }, { -19785, 10, -4 }, { 6332, 10, -4 }, { -36622, 10, -4 }, { -4738, 10, -3 }, { -6407, 10, -4 }, { -1523, 10, -3 }, { 166, 10, -4 }, { -38112, 10, -4 }, { -48977, 10, -4 }, { -5368, 10, -4 }, { 4129, 10, -4 }, { -26374, 10, -4 }, { -16143, 10, -4 }, { -6548, 10, -3 }, { -54552, 10, -4 }, { -6175, 10, -3 }, { -30679, 10, -4 } }, y { { -26709, 10, -4 }, { 18261, 10, -4 }, { -45658, 10, -4 }, { 13856, 10, -4 }, { 10297, 10, -4 }, { -11145, 10, -4 }, { 4108, 10, -4 }, { -13359, 10, -4 }, { -3549, 10, -4 }, { 7602, 10, -4 }, { 8455, 10, -4 }, { -16733, 10, -4 }, { -26053, 10, -4 }, { 23219, 10, -4 }, { -31652, 10, -4 }, { -29973, 10, -4 }, { -15717, 10, -4 }, { 32126, 10, -4 }, { -13814, 10, -4 }, { 28553, 10, -4 }, { 215, 10, -4 }, { 35864, 10, -4 }, { 32416, 10, -4 }, { 1601, 10, -4 }, { 17787, 10, -4 }, { -15941, 10, -4 }, { 8924, 10, -4 }, { -11349, 10, -4 }, { -7873, 10, -4 }, { 9, 10, -3 }, { 4422, 10, -4 }, { 3732, 10, -4 }, { -12912, 10, -4 }, { -29962, 10, -4 }, { -27449, 10, -4 }, { 26969, 10, -4 }, { -27201, 10, -4 }, { -33058, 10, -4 }, { -36862, 10, -4 }, { -13134, 10, -4 }, { -8629, 10, -4 }, { 42526, 10, -4 }, { -15968, 10, -4 }, { -21172, 10, -4 }, { 17783, 10, -4 }, { 31206, 10, -4 }, { -46742, 10, -4 }, { 766, 10, -3 }, { 2364, 10, -4 }, { 46699, 10, -4 }, { 33489, 10, -4 }, { 35141, 10, -4 }, { 38236, 10, -4 }, { -5519, 10, -4 }, { -186, 10, -4 }, { 11696, 10, -4 }, { 4414, 10, -4 } }, z { { -513, 10, -3 }, { 8402, 10, -4 }, { -7371, 10, -4 }, { -24518, 10, -4 }, { -22638, 10, -4 }, { 1831, 10, -4 }, { 3557, 10, -4 }, { -6598, 10, -4 }, { -861, 10, -4 }, { 4264, 10, -4 }, { 15957, 10, -4 }, { -4551, 10, -4 }, { 1139, 10, -4 }, { 18873, 10, -4 }, { -5321, 10, -4 }, { 3349, 10, -4 }, { 318, 10, -3 }, { 14193, 10, -4 }, { 12439, 10, -4 }, { 4969, 10, -4 }, { 11766, 10, -4 }, { -8518, 10, -4 }, { -17901, 10, -4 }, { 21208, 10, -4 }, { -21722, 10, -4 }, { 1162, 10, -3 }, { -5439, 10, -4 }, { -1723, 10, -3 }, { 7412, 10, -4 }, { -8608, 10, -4 }, { 1568, 10, -3 }, { 24791, 10, -4 }, { -14378, 10, -4 }, { 10935, 10, -4 }, { -9959, 10, -4 }, { 25511, 10, -4 }, { -15186, 10, -4 }, { 13671, 10, -4 }, { -212, 10, -4 }, { -7082, 10, -4 }, { 6134, 10, -4 }, { 17215, 10, -4 }, { 22755, 10, -4 }, { 9821, 10, -4 }, { 3196, 10, -4 }, { 10038, 10, -4 }, { -13233, 10, -4 }, { 14381, 10, -4 }, { 1523, 10, -4 }, { -6788, 10, -4 }, { -13512, 10, -4 }, { -12986, 10, -4 }, { -27143, 10, -4 }, { 18649, 10, -4 }, { 31578, 10, -4 }, { 20577, 10, -4 }, { -27148, 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 "0050926800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 231238, 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 { 60956, 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 { "10708813 3 17616538801364193909", "12156800 1 17409420175293122717", "12633257 1 18341887541183186875", "13402501 40 18337110073467210113", "15210252 30 18045800128444649996", "17974551 9 17559394862949742873", "20764821 26 18266719342945808495", "21421861 104 18335413565965724914", "23536364 44 17766573347959731902", "238 59 17906139912059610151", "35225 105 17171757520113300365", "3524813 1 18409168783875082987", "4409770 3 18337660937224671114", "469060 322 17023481758605704201", "5283178 26 18413110580447432669", "6287921 2 17474391756092132530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 842, 10, -2 }, { 537, 10, -2 }, { 208, 10, -2 }, { 328, 10, -2 }, { 83, 10, -2 }, { -71, 10, -2 }, { 212, 10, -2 }, { 382, 10, -2 }, { 112, 10, -2 }, { -14, 10, -1 }, { 201, 10, -2 }, { -195, 10, -2 }, { 217, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 950479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2912, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 188, 152, 107, 20, 155, 8, 97, 140, 153, 181, 74, 122, 133, 167, 105, 15, 75, 69, 126, 30, 58, 115, 169, 136, 86, 165, 19, 73, 85, 142, 186, 78, 93, 141, 173, 91, 164, 11, 158, 28, 143, 117, 191, 24, 48, 187, 18, 137, 38, 151, 175, 5, 119, 135, 41, 163, 4, 146, 9, 112, 31, 184, 154, 124, 172, 99, 174, 26, 10, 52, 156, 150, 131, 81, 98, 185, 123, 118, 113, 61, 68, 13, 180, 27, 65, 33, 109, 176, 168, 37, 149, 104, 21, 96, 129, 100, 59, 132, 127, 56, 70, 134, 92, 7, 95, 190, 22, 166, 49, 101, 138, 102, 106, 3, 46, 144, 94, 171, 64, 71, 57, 39, 128, 148, 55, 62, 34, 157, 189, 170, 51, 60, 87, 89, 145, 42, 14, 121, 130, 23, 47, 139, 29, 159, 63, 161, 25, 35, 67, 82, 44, 36, 160, 77, 90, 178, 66, 83, 17, 183, 120, 114, 2, 43, 54, 110, 88, 79, 111, 162, 108, 84, 6, 53, 103, 179, 147, 116, 16, 72, 182, 45, 80, 76, 125, 32, 40, 12, 177, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.68", "10 0.45", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "18 -0.29", "2 -0.57", "20 0.14", "23 0.06", "25 0.66", "3 -0.68", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "4 -0.65", "42 0.15", "47 0.4", "5 -0.57", "57 0.5", "6 0.14", "7 0.06", "8 0.28", "9 0.06" } }, { 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 { 128, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 17 19 21 hydrophobe", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }