PC-Compounds ::= { { id { id cid 2423595 }, 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 }, element { o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 27, 20, 28, 23, 24, 12, 23, 43, 13, 24, 44, 25, 26, 11, 14, 16, 11, 15, 17, 29, 19, 30, 31, 20, 32, 33, 18, 34, 18, 35, 21, 36, 22, 37, 38, 39, 40, 41, 42, 23, 25, 24, 26, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, triple, triple, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 36, right 21, rtop 23, rbottom 25, parity same, type planar }, planar { left 17, ltop 10, lbottom 37, right 22, rtop 24, rbottom 26, 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 }, conformers { { x { { 72235, 10, -4 }, { -60857, 10, -4 }, { 45016, 10, -4 }, { -51363, 10, -4 }, { 4701, 10, -3 }, { -5405, 10, -3 }, { 21179, 10, -4 }, { -24065, 10, -4 }, { 11366, 10, -4 }, { -12438, 10, -4 }, { -1512, 10, -4 }, { 58493, 10, -4 }, { -67411, 10, -4 }, { 13161, 10, -4 }, { -10794, 10, -4 }, { 22926, 10, -4 }, { -26024, 10, -4 }, { 2081, 10, -4 }, { 71502, 10, -4 }, { -67164, 10, -4 }, { 29283, 10, -4 }, { -33209, 10, -4 }, { 41101, 10, -4 }, { -46988, 10, -4 }, { 24797, 10, -4 }, { -28144, 10, -4 }, { 84301, 10, -4 }, { -6043, 10, -3 }, { -2947, 10, -4 }, { 57709, 10, -4 }, { 5804, 10, -3 }, { -72426, 10, -4 }, { -72769, 10, -4 }, { 23133, 10, -4 }, { -19344, 10, -4 }, { 26389, 10, -4 }, { -29987, 10, -4 }, { 348, 10, -3 }, { 72051, 10, -4 }, { 79947, 10, -4 }, { -61678, 10, -4 }, { -77433, 10, -4 }, { 43439, 10, -4 }, { -49927, 10, -4 }, { 92967, 10, -4 }, { 84911, 10, -4 }, { 84328, 10, -4 }, { -55512, 10, -4 }, { -70555, 10, -4 }, { -54664, 10, -4 } }, y { { 1647, 10, -3 }, { 31681, 10, -4 }, { 927, 10, -4 }, { -8715, 10, -4 }, { 15372, 10, -4 }, { 3957, 10, -4 }, { 7185, 10, -4 }, { 957, 10, -4 }, { -18772, 10, -4 }, { -21286, 10, -4 }, { -14182, 10, -4 }, { 22585, 10, -4 }, { 8597, 10, -4 }, { -30408, 10, -4 }, { -32868, 10, -4 }, { -11425, 10, -4 }, { -16451, 10, -4 }, { -37457, 10, -4 }, { 16193, 10, -4 }, { 21597, 10, -4 }, { -13, 10, -2 }, { -8104, 10, -4 }, { 495, 10, -3 }, { -4468, 10, -4 }, { 3362, 10, -4 }, { -3115, 10, -4 }, { 10626, 10, -4 }, { 44095, 10, -4 }, { -5112, 10, -4 }, { 32776, 10, -4 }, { 22995, 10, -4 }, { 10056, 10, -4 }, { 875, 10, -4 }, { -34116, 10, -4 }, { -38454, 10, -4 }, { -14845, 10, -4 }, { -20264, 10, -4 }, { -46518, 10, -4 }, { 581, 10, -3 }, { 21774, 10, -4 }, { 20277, 10, -4 }, { 24653, 10, -4 }, { 18232, 10, -4 }, { 7256, 10, -4 }, { 16146, 10, -4 }, { 125, 10, -4 }, { 11123, 10, -4 }, { 51442, 10, -4 }, { 4761, 10, -3 }, { 43142, 10, -4 } }, z { { 9907, 10, -4 }, { 1978, 10, -4 }, { -21681, 10, -4 }, { -14091, 10, -4 }, { -3764, 10, -4 }, { 5036, 10, -4 }, { 19305, 10, -4 }, { 23968, 10, -4 }, { -5294, 10, -4 }, { -3331, 10, -4 }, { -8069, 10, -4 }, { -8791, 10, -4 }, { 2021, 10, -4 }, { 2185, 10, -4 }, { 4114, 10, -4 }, { -10188, 10, -4 }, { -6249, 10, -4 }, { 6889, 10, -4 }, { -4288, 10, -4 }, { -581, 10, -3 }, { -3765, 10, -4 }, { 1514, 10, -4 }, { -10736, 10, -4 }, { -3409, 10, -4 }, { 8962, 10, -4 }, { 13895, 10, -4 }, { 14619, 10, -4 }, { -4927, 10, -4 }, { -13909, 10, -4 }, { -4861, 10, -4 }, { -19721, 10, -4 }, { 11645, 10, -4 }, { -3593, 10, -4 }, { 4431, 10, -4 }, { 7833, 10, -4 }, { -19919, 10, -4 }, { -15634, 10, -4 }, { 12712, 10, -4 }, { -7772, 10, -4 }, { -8489, 10, -4 }, { -15212, 10, -4 }, { -8116, 10, -4 }, { 5292, 10, -4 }, { 13701, 10, -4 }, { 10852, 10, -4 }, { 11603, 10, -4 }, { 25541, 10, -4 }, { 1506, 10, -4 }, { -7135, 10, -4 }, { -14178, 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 "0024FB2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621022, 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 { 45676, 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 { "14931854 50 17703518722147934944", "17492 89 9367045754655598111", "17959699 21 18268991986953329219", "18608769 82 18197506323435013867", "19438510 23 18113622261784157033", "195137 95 18341607114690536800", "20554085 129 18131060559430315538", "21033648 29 18259995863665033375", "23522609 53 17314524819441449292", "2748736 6 18335701671480201813", "2838139 119 18200308947933657878", "3918712 181 18337103463698145477", "393628 179 18341319072245093961", "5104073 3 17894351085768254627", "563151 74 16805321080595410185", "636775 72 18268427017986074924", "636775 8 8790611433665355896", "7808743 9 18335139851129500743", "7970288 3 9871473093128021509", "999808 66 11169912784075129813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53283, 10, -2 }, { 2059, 10, -2 }, { 426, 10, -2 }, { 152, 10, -2 }, { 1157, 10, -2 }, { 69, 10, -2 }, { 41, 10, -2 }, { 2677, 10, -2 }, { 86, 10, -2 }, { -473, 10, -2 }, { -15, 10, -2 }, { 118, 10, -2 }, { 16, 10, -2 }, { 49, 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 { 108619, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3038, 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, 181, 49, 112, 12, 190, 164, 170, 62, 97, 41, 178, 149, 91, 113, 90, 11, 152, 146, 99, 59, 137, 65, 183, 172, 56, 105, 130, 44, 131, 161, 5, 185, 220, 100, 167, 180, 168, 13, 101, 114, 55, 138, 82, 156, 132, 134, 182, 148, 84, 166, 128, 217, 157, 159, 66, 158, 162, 16, 171, 50, 144, 104, 107, 92, 119, 194, 2, 72, 160, 108, 213, 88, 127, 221, 103, 43, 52, 173, 191, 4, 163, 93, 76, 122, 142, 87, 222, 207, 98, 89, 95, 86, 179, 140, 145, 38, 33, 57, 188, 117, 94, 174, 36, 47, 177, 150, 73, 118, 219, 186, 75, 143, 21, 212, 123, 218, 80, 165, 175, 124, 15, 215, 153, 116, 85, 126, 192, 70, 79, 139, 78, 102, 111, 216, 154, 20, 45, 110, 187, 115, 176, 196, 42, 39, 121, 68, 60, 29, 133, 74, 61, 147, 28, 63, 34, 46, 37, 24, 169, 17, 22, 184, 120, 32, 69, 135, 19, 77, 27, 58, 109, 203, 136, 200, 129, 197, 214, 210, 141, 31, 202, 106, 208, 26, 205, 81, 151, 54, 18, 64, 125, 23, 35, 71, 53, 83, 30, 48, 3, 67, 201, 51, 25, 96, 14, 6, 209, 40, 189, 206, 204, 199, 8, 211, 9, 10, 155, 198, 193, 7, 195 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.56", "10 0.03", "11 -0.15", "12 0.3", "13 0.3", "14 -0.15", "15 -0.15", "16 -0.18", "17 -0.18", "18 -0.15", "19 0.28", "2 -0.56", "20 0.28", "21 0.08", "22 0.08", "23 0.62", "24 0.62", "25 0.49", "26 0.49", "27 0.28", "28 0.28", "29 0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "43 0.37", "44 0.37", "5 -0.73", "6 -0.73", "7 -0.56", "8 -0.56", "9 0.03" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "6 9 10 11 14 15 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }