PC-Compounds ::= { { id { id cid 10290 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 18, 23, 8, 10, 11, 6, 12, 31, 13, 22, 6, 7, 24, 25, 9, 26, 8, 27, 28, 29, 30, 32, 33, 34, 14, 35, 36, 15, 37, 38, 13, 16, 17, 39, 40, 41, 42, 43, 44, 18, 45, 19, 20, 19, 46, 21, 47, 22, 48, 49, 50, 51, 52 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 5, bottom 9, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { -40859, 10, -4 }, { 46782, 10, -4 }, { -2544, 10, -4 }, { -14153, 10, -4 }, { 19004, 10, -4 }, { 3928, 10, -4 }, { 25691, 10, -4 }, { 40545, 10, -4 }, { -2436, 10, -4 }, { 61016, 10, -4 }, { 40038, 10, -4 }, { -1494, 10, -3 }, { -20821, 10, -4 }, { 68219, 10, -4 }, { 46011, 10, -4 }, { -21888, 10, -4 }, { -33489, 10, -4 }, { -34363, 10, -4 }, { -40168, 10, -4 }, { -39101, 10, -4 }, { -32254, 10, -4 }, { -19918, 10, -4 }, { -34303, 10, -4 }, { 23784, 10, -4 }, { 20711, 10, -4 }, { 2994, 10, -4 }, { 20386, 10, -4 }, { 2434, 10, -3 }, { 44953, 10, -4 }, { 41779, 10, -4 }, { 16, 10, -2 }, { -1218, 10, -4 }, { -13148, 10, -4 }, { 233, 10, -3 }, { 62624, 10, -4 }, { 65911, 10, -4 }, { 40263, 10, -4 }, { 29589, 10, -4 }, { 66089, 10, -4 }, { 6578, 10, -3 }, { 7905, 10, -3 }, { 55744, 10, -4 }, { 4705, 10, -3 }, { 39429, 10, -4 }, { -17277, 10, -4 }, { -4994, 10, -3 }, { -48844, 10, -4 }, { -36445, 10, -4 }, { -14104, 10, -4 }, { -40926, 10, -4 }, { -24951, 10, -4 }, { -32905, 10, -4 } }, y { { -22463, 10, -4 }, { 2365, 10, -4 }, { -5574, 10, -4 }, { 1969, 10, -3 }, { -16921, 10, -4 }, { -18529, 10, -4 }, { -793, 10, -3 }, { -6037, 10, -4 }, { -27079, 10, -4 }, { 4217, 10, -4 }, { 15332, 10, -4 }, { -3256, 10, -4 }, { 9557, 10, -4 }, { -9129, 10, -4 }, { 23946, 10, -4 }, { -1394, 10, -3 }, { 11417, 10, -4 }, { -12036, 10, -4 }, { 614, 10, -4 }, { 24254, 10, -4 }, { 34716, 10, -4 }, { 31926, 10, -4 }, { -3514, 10, -3 }, { -26798, 10, -4 }, { -12646, 10, -4 }, { -23522, 10, -4 }, { 1603, 10, -4 }, { -12251, 10, -4 }, { -1606, 10, -3 }, { -1756, 10, -4 }, { 1976, 10, -4 }, { -22419, 10, -4 }, { -28704, 10, -4 }, { -36936, 10, -4 }, { 9889, 10, -4 }, { 9681, 10, -4 }, { 20731, 10, -4 }, { 14241, 10, -4 }, { -14427, 10, -4 }, { -15651, 10, -4 }, { -7457, 10, -4 }, { 28112, 10, -4 }, { 18409, 10, -4 }, { 32488, 10, -4 }, { -23708, 10, -4 }, { 206, 10, -3 }, { 26171, 10, -4 }, { 44703, 10, -4 }, { 39707, 10, -4 }, { -42256, 10, -4 }, { -34936, 10, -4 }, { -38813, 10, -4 } }, z { { -14212, 10, -4 }, { -5864, 10, -4 }, { 9239, 10, -4 }, { 9578, 10, -4 }, { 11708, 10, -4 }, { 9323, 10, -4 }, { 1235, 10, -4 }, { 4295, 10, -4 }, { 20233, 10, -4 }, { -2988, 10, -4 }, { -6678, 10, -4 }, { 3554, 10, -4 }, { 3736, 10, -4 }, { -2097, 10, -4 }, { -17675, 10, -4 }, { -2565, 10, -4 }, { -2187, 10, -4 }, { -8378, 10, -4 }, { -8199, 10, -4 }, { -1865, 10, -4 }, { 4149, 10, -4 }, { 9676, 10, -4 }, { -14019, 10, -4 }, { 11631, 10, -4 }, { 21678, 10, -4 }, { -394, 10, -4 }, { 1534, 10, -4 }, { -8758, 10, -4 }, { 4393, 10, -4 }, { 1433, 10, -3 }, { 14598, 10, -4 }, { 30083, 10, -4 }, { 18773, 10, -4 }, { 20623, 10, -4 }, { 6267, 10, -4 }, { -11115, 10, -4 }, { 2868, 10, -4 }, { -9682, 10, -4 }, { 724, 10, -3 }, { -10555, 10, -4 }, { -2306, 10, -4 }, { -14903, 10, -4 }, { -27071, 10, -4 }, { -19641, 10, -4 }, { -2777, 10, -4 }, { -12766, 10, -4 }, { -63, 10, -2 }, { 4488, 10, -4 }, { 14511, 10, -4 }, { -1906, 10, -3 }, { -19718, 10, -4 }, { -3794, 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 "0000283200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 725819, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35551, 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 { "10595046 47 18411416224708523318", "10693767 8 17554028224210188767", "10871710 139 18336265661142658369", "10906281 52 17982729676829173017", "11049842 53 17554596310485812915", "12173636 292 17839721700608082193", "12553582 1 18197754761707841311", "12788726 201 18410845586447521043", "13583140 156 17028818612390983609", "14251757 5 18272082803948153567", "14251764 38 18409457998725609740", "14790565 3 17985268465840866249", "15183329 4 17967813817908215658", "15842332 3 18117537558002901203", "16994733 274 15648152167873188975", "20642791 35 18270101510012677065", "20775438 99 16903811209165078654", "21033648 29 14996275933972744702", "21033650 10 18197521592042965004", "21049683 271 16165837735006783786", "21864079 5 18261119539021227904", "235170 7 17203336619566271164", "23557571 272 17989486311911885431", "23559900 14 18059845139485037968", "25147074 1 18189039916043733314", "25265897 201 17912676555725676853", "255183 451 17625243592568411999", "312425 83 18200047161451321790", "3472631 163 18266178340328355373", "474 4 18041563520694451440", "531348 171 18271811164457697934", "6034566 193 17387157409909111484", "6328613 192 17895771690189790132", "6371009 1 18187634847952976852", "9981440 41 18334296465945653434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45252, 10, -2 }, { 1288, 10, -2 }, { 409, 10, -2 }, { 143, 10, -2 }, { 2271, 10, -2 }, { 88, 10, -2 }, { 1, 10, -2 }, { 254, 10, -2 }, { -521, 10, -2 }, { -481, 10, -2 }, { 6, 10, -2 }, { -22, 10, -2 }, { -62, 10, -2 }, { -329, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 929258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2625, 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, 114, 60, 68, 54, 24, 67, 25, 124, 17, 10, 77, 113, 70, 73, 65, 29, 109, 111, 93, 110, 33, 23, 91, 125, 2, 28, 39, 117, 35, 78, 79, 46, 18, 37, 107, 48, 103, 34, 36, 100, 94, 92, 38, 115, 30, 41, 119, 21, 96, 14, 64, 43, 97, 120, 66, 112, 55, 12, 122, 121, 22, 42, 49, 108, 127, 63, 4, 83, 123, 80, 26, 90, 75, 57, 44, 116, 20, 16, 72, 82, 105, 5, 87, 69, 15, 51, 89, 52, 86, 56, 85, 95, 6, 62, 84, 59, 7, 126, 61, 88, 40, 3, 45, 31, 53, 71, 47, 128, 50, 19, 104, 32, 81, 101, 9, 58, 27, 98, 102, 13, 74, 106, 76, 11, 99, 8, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 0.27", "11 0.27", "12 0.1", "13 0.31", "16 -0.15", "18 0.08", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 0.16", "23 0.28", "3 -0.87", "31 0.4", "4 -0.62", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "6 0.37", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 12 13 16 17 18 19 rings", "6 4 13 17 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }