PC-Compounds ::= { { id { id cid 44015986 }, 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 }, element { s, o, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 22, 15, 26, 29, 27, 30, 23, 10, 15, 35, 16, 21, 21, 23, 46, 10, 11, 13, 14, 17, 31, 32, 15, 16, 33, 34, 18, 36, 19, 37, 22, 38, 39, 40, 19, 41, 42, 23, 24, 25, 43, 27, 44, 26, 45, 28, 28, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -2464, 10, -4 }, { -54162, 10, -4 }, { 62426, 10, -4 }, { 51904, 10, -4 }, { 11224, 10, -4 }, { -38089, 10, -4 }, { -10069, 10, -4 }, { 12826, 10, -4 }, { -37968, 10, -4 }, { -44418, 10, -4 }, { -24204, 10, -4 }, { -33176, 10, -4 }, { -44372, 10, -4 }, { -57271, 10, -4 }, { -43188, 10, -4 }, { -20642, 10, -4 }, { -13478, 10, -4 }, { -57225, 10, -4 }, { -63675, 10, -4 }, { 31264, 10, -4 }, { 44, 10, -4 }, { -18411, 10, -4 }, { 17677, 10, -4 }, { 35116, 10, -4 }, { 40441, 10, -4 }, { 5347, 10, -3 }, { 48146, 10, -4 }, { 57323, 10, -4 }, { 75576, 10, -4 }, { 65377, 10, -4 }, { -23426, 10, -4 }, { -22136, 10, -4 }, { -3097, 10, -3 }, { -38206, 10, -4 }, { -288, 10, -2 }, { -39482, 10, -4 }, { -62961, 10, -4 }, { -13851, 10, -4 }, { -3553, 10, -4 }, { -14559, 10, -4 }, { -62211, 10, -4 }, { -73684, 10, -4 }, { -25142, 10, -4 }, { 28064, 10, -4 }, { 37966, 10, -4 }, { 18689, 10, -4 }, { 6741, 10, -3 }, { 81339, 10, -4 }, { 75529, 10, -4 }, { 80644, 10, -4 }, { 66603, 10, -4 }, { 72535, 10, -4 }, { 67422, 10, -4 } }, y { { -34609, 10, -4 }, { -19426, 10, -4 }, { -14416, 10, -4 }, { 29456, 10, -4 }, { 1002, 10, -4 }, { -2671, 10, -4 }, { -18615, 10, -4 }, { -15603, 10, -4 }, { 2129, 10, -3 }, { 8925, 10, -4 }, { 22715, 10, -4 }, { -25383, 10, -4 }, { 32605, 10, -4 }, { 7874, 10, -4 }, { -15623, 10, -4 }, { -27033, 10, -4 }, { 17635, 10, -4 }, { 31555, 10, -4 }, { 1919, 10, -3 }, { -67, 10, -3 }, { -21695, 10, -4 }, { -36359, 10, -4 }, { -4961, 10, -4 }, { 12491, 10, -4 }, { -9712, 10, -4 }, { -5593, 10, -4 }, { 1661, 10, -3 }, { 7568, 10, -4 }, { -9534, 10, -4 }, { 32988, 10, -4 }, { 17644, 10, -4 }, { 33269, 10, -4 }, { -21849, 10, -4 }, { -35063, 10, -4 }, { -1378, 10, -4 }, { 4231, 10, -3 }, { -1287, 10, -4 }, { 23078, 10, -4 }, { 19188, 10, -4 }, { 6997, 10, -4 }, { 40362, 10, -4 }, { 18388, 10, -4 }, { -43878, 10, -4 }, { 19674, 10, -4 }, { -20138, 10, -4 }, { -1958, 10, -3 }, { 10756, 10, -4 }, { -17888, 10, -4 }, { -1673, 10, -4 }, { -6433, 10, -4 }, { 43553, 10, -4 }, { 27377, 10, -4 }, { 32131, 10, -4 } }, z { { 11824, 10, -4 }, { -1539, 10, -4 }, { 9774, 10, -4 }, { -5822, 10, -4 }, { -15279, 10, -4 }, { -5048, 10, -4 }, { -7007, 10, -4 }, { 1224, 10, -4 }, { -237, 10, -4 }, { 25, 10, -4 }, { -5876, 10, -4 }, { -11772, 10, -4 }, { 4817, 10, -4 }, { 534, 10, -3 }, { -5491, 10, -4 }, { -415, 10, -3 }, { 3707, 10, -4 }, { 10132, 10, -4 }, { 10393, 10, -4 }, { -3585, 10, -4 }, { 805, 10, -4 }, { 5762, 10, -4 }, { -6507, 10, -4 }, { -6135, 10, -4 }, { 1761, 10, -4 }, { 4556, 10, -4 }, { -3341, 10, -4 }, { 2005, 10, -4 }, { 1239, 10, -3 }, { -2728, 10, -4 }, { -15566, 10, -4 }, { -8086, 10, -4 }, { -21924, 10, -4 }, { -12928, 10, -4 }, { -8929, 10, -4 }, { 4714, 10, -4 }, { 5928, 10, -4 }, { 13209, 10, -4 }, { -628, 10, -4 }, { 5972, 10, -4 }, { 14074, 10, -4 }, { 14536, 10, -4 }, { 9636, 10, -4 }, { -10248, 10, -4 }, { 3545, 10, -4 }, { 8501, 10, -4 }, { 4171, 10, -4 }, { 16504, 10, -4 }, { 20018, 10, -4 }, { 3188, 10, -4 }, { -5339, 10, -4 }, { -8833, 10, -4 }, { 8, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029FA17200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963116, 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 { 50747, 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 { "10087517 78 18340202015627544949", "11135609 187 18336819785840782693", "12107183 9 18335413527189433098", "12838862 33 18267288864853690589", "13167372 99 18411417328404114666", "14040222 383 18272368673019579377", "14251764 75 18199200486180164865", "14394314 77 18410299142190775901", "14765038 42 18129964316293666345", "14790565 3 18410577249695874345", "15064981 113 17989481935641288694", "15776043 110 17823127931383267746", "16110190 28 18410857646594096005", "16112460 7 18335140920782105196", "16120349 306 18334860476945387057", "19302320 297 18409175380781546856", "21236236 1 18413387657245912855", "21756936 100 18201428152361435255", "23522609 53 17968394411354752452", "23569914 152 17485111617191409116", "23569943 247 16806980222832214962", "392239 28 18412272739834294225", "397830 11 10737838881572763980", "4197921 191 18189052152373371548", "5104073 3 17968932115369354562", "513202 73 16661194824969165006", "5171179 24 17558817632261827705", "6299153 45 18336824183095821122", "636775 72 18125720343187102168", "6700243 42 17410249460426854375", "7288768 16 18113907052702830659", "7808743 9 18342737386926548419", "9981440 41 18334021558290533691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 1872, 10, -2 }, { 483, 10, -2 }, { 106, 10, -2 }, { 1657, 10, -2 }, { 37, 10, -2 }, { -5, 10, -2 }, { -1263, 10, -2 }, { -464, 10, -2 }, { -342, 10, -2 }, { -6, 10, -1 }, { -1, 10, -2 }, { 23, 10, -2 }, { -292, 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 { 1230067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 33, 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, 43, 127, 50, 21, 17, 100, 112, 102, 41, 45, 123, 124, 31, 116, 27, 11, 63, 90, 59, 118, 96, 49, 35, 86, 64, 94, 103, 13, 105, 38, 113, 88, 10, 42, 81, 46, 32, 60, 99, 47, 52, 101, 67, 74, 92, 130, 129, 104, 18, 62, 69, 66, 72, 120, 132, 19, 98, 29, 36, 7, 75, 57, 65, 20, 125, 53, 107, 133, 80, 71, 128, 115, 77, 14, 30, 117, 54, 9, 95, 97, 126, 111, 106, 93, 8, 109, 108, 55, 70, 76, 48, 131, 6, 37, 58, 68, 15, 3, 78, 73, 82, 84, 40, 39, 24, 87, 56, 22, 5, 33, 34, 2, 25, 122, 121, 119, 85, 51, 114, 61, 26, 91, 110, 28, 12, 44, 23, 79, 89, 16, 83, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.12", "11 0.14", "12 0.24", "13 -0.15", "14 -0.15", "15 0.57", "16 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.44", "22 -0.11", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "35 0.37", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 -0.49", "9 -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 { 1, 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 { "10", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 1 7 16 21 22 rings", "6 20 24 25 26 27 28 rings", "6 9 10 13 14 18 19 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }