PC-Compounds ::= { { id { id cid 56776326 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 15, 9, 21, 11, 26, 15, 23, 56, 21, 24, 9, 10, 12, 29, 11, 30, 13, 31, 14, 32, 15, 20, 16, 33, 19, 24, 17, 23, 18, 34, 35, 19, 36, 37, 38, 39, 40, 22, 25, 27, 41, 42, 43, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 9, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 25, bottom 27, below 41, parity any, type tetrahedral }, planar { left 13, ltop 10, lbottom 33, right 16, rtop 23, rbottom 17, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 24, right 19, rtop 38, rbottom 18, parity opposite, 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 }, conformers { { x { { 1171, 10, -4 }, { 1391, 10, -3 }, { -443, 10, -4 }, { 16876, 10, -4 }, { -46519, 10, -4 }, { 32561, 10, -4 }, { -25186, 10, -4 }, { -2555, 10, -4 }, { 7065, 10, -4 }, { -8795, 10, -4 }, { 943, 10, -4 }, { 5374, 10, -4 }, { -12799, 10, -4 }, { -1226, 10, -3 }, { 876, 10, -3 }, { -25088, 10, -4 }, { -26101, 10, -4 }, { -24986, 10, -4 }, { -12876, 10, -4 }, { 8765, 10, -4 }, { 26704, 10, -4 }, { 32582, 10, -4 }, { -37966, 10, -4 }, { -24632, 10, -4 }, { 36193, 10, -4 }, { 272, 10, -4 }, { 44889, 10, -4 }, { 24142, 10, -4 }, { -10202, 10, -4 }, { 14462, 10, -4 }, { -17307, 10, -4 }, { 8236, 10, -4 }, { -4462, 10, -4 }, { -18138, 10, -4 }, { -35511, 10, -4 }, { -34257, 10, -4 }, { -24104, 10, -4 }, { -3486, 10, -4 }, { 5959, 10, -4 }, { 14373, 10, -4 }, { 25212, 10, -4 }, { -43026, 10, -4 }, { -36552, 10, -4 }, { -33549, 10, -4 }, { 43836, 10, -4 }, { 40513, 10, -4 }, { -1127, 10, -4 }, { -7563, 10, -4 }, { 10124, 10, -4 }, { 52693, 10, -4 }, { 4231, 10, -3 }, { 49116, 10, -4 }, { 20261, 10, -4 }, { 26997, 10, -4 }, { 16118, 10, -4 }, { -54824, 10, -4 } }, y { { 2573, 10, -3 }, { -824, 10, -4 }, { -12007, 10, -4 }, { 40913, 10, -4 }, { 10288, 10, -4 }, { -8173, 10, -4 }, { -3069, 10, -4 }, { 13414, 10, -4 }, { 1116, 10, -4 }, { 17607, 10, -4 }, { -12387, 10, -4 }, { 25966, 10, -4 }, { 6537, 10, -4 }, { -16313, 10, -4 }, { 32092, 10, -4 }, { 1366, 10, -4 }, { -12173, 10, -4 }, { -2387, 10, -3 }, { -22305, 10, -4 }, { 31612, 10, -4 }, { -5552, 10, -4 }, { -7395, 10, -4 }, { 6943, 10, -4 }, { -12616, 10, -4 }, { -22078, 10, -4 }, { -25028, 10, -4 }, { 1545, 10, -4 }, { -31341, 10, -4 }, { 12803, 10, -4 }, { 3736, 10, -4 }, { 24291, 10, -4 }, { -20241, 10, -4 }, { 1405, 10, -4 }, { -13167, 10, -4 }, { -12984, 10, -4 }, { -24634, 10, -4 }, { -33318, 10, -4 }, { -24854, 10, -4 }, { 26997, 10, -4 }, { 40885, 10, -4 }, { -4136, 10, -4 }, { -499, 10, -4 }, { 15895, 10, -4 }, { -18689, 10, -4 }, { -25473, 10, -4 }, { -22986, 10, -4 }, { -24166, 10, -4 }, { -31583, 10, -4 }, { -29454, 10, -4 }, { -1349, 10, -4 }, { 12002, 10, -4 }, { 979, 10, -4 }, { -31749, 10, -4 }, { -41518, 10, -4 }, { -28087, 10, -4 }, { 13583, 10, -4 } }, z { { 10858, 10, -4 }, { 2349, 10, -4 }, { -29101, 10, -4 }, { 3585, 10, -4 }, { 21037, 10, -4 }, { -9066, 10, -4 }, { -23301, 10, -4 }, { -9221, 10, -4 }, { -10014, 10, -4 }, { 4308, 10, -4 }, { -14865, 10, -4 }, { -11515, 10, -4 }, { 1355, 10, -3 }, { -8626, 10, -4 }, { 1478, 10, -4 }, { 15591, 10, -4 }, { 22474, 10, -4 }, { 1237, 10, -3 }, { 3438, 10, -4 }, { -23131, 10, -4 }, { 1361, 10, -4 }, { 15249, 10, -4 }, { 10272, 10, -4 }, { -15722, 10, -4 }, { 17924, 10, -4 }, { -34668, 10, -4 }, { 16483, 10, -4 }, { 16902, 10, -4 }, { -16965, 10, -4 }, { -17733, 10, -4 }, { 2521, 10, -4 }, { -12427, 10, -4 }, { 18322, 10, -4 }, { 29975, 10, -4 }, { 28039, 10, -4 }, { 6618, 10, -4 }, { 17865, 10, -4 }, { 8303, 10, -4 }, { -3254, 10, -3 }, { -23565, 10, -4 }, { 227, 10, -2 }, { 404, 10, -3 }, { 4182, 10, -4 }, { -13563, 10, -4 }, { 10824, 10, -4 }, { 27962, 10, -4 }, { -45482, 10, -4 }, { -30754, 10, -4 }, { -32881, 10, -4 }, { 9357, 10, -4 }, { 14473, 10, -4 }, { 26568, 10, -4 }, { 6687, 10, -4 }, { 19751, 10, -4 }, { 23595, 10, -4 }, { 17201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362568600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697346, 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 { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 17386561491544009421", "12156800 1 16966358607395492074", "12422481 6 17769646512955064363", "12553582 1 18260266322293144930", "12633257 1 18191050987651767161", "12788726 201 17683489915594619490", "133893 2 18046057422154103884", "14022347 108 17687230471337301483", "14142880 1 17559650924177655587", "17876694 64 17630303428486773007", "17980427 23 18201717366763341385", "20600515 1 17974885828398285365", "20905425 154 17692003713259041795", "21304303 282 16233867393261907084", "229495 10 17240495722595546238", "23419403 2 17314491807489614832", "25222932 49 16968327261970769811", "3380486 77 17898878780409718281", "35225 105 17759797053285833466", "394222 165 17979666693866241345", "469060 322 17979312578813833992", "7097593 13 18262247706322864299", "81228 2 18266445521780141372", "8509985 295 18041860415094313361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53514, 10, -2 }, { 581, 10, -2 }, { 413, 10, -2 }, { 304, 10, -2 }, { 135, 10, -2 }, { 291, 10, -2 }, { -234, 10, -2 }, { -256, 10, -2 }, { 485, 10, -2 }, { 203, 10, -2 }, { 5, 10, -2 }, { -113, 10, -2 }, { -13, 10, -1 }, { -109, 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 { 1101615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 137, 57, 82, 44, 34, 112, 153, 18, 102, 139, 39, 58, 105, 61, 122, 89, 130, 133, 104, 103, 31, 96, 131, 132, 138, 78, 85, 126, 11, 152, 113, 30, 117, 128, 144, 55, 93, 72, 27, 154, 115, 67, 149, 109, 50, 118, 6, 33, 127, 83, 145, 43, 107, 84, 101, 121, 99, 123, 63, 49, 71, 48, 64, 54, 120, 147, 90, 13, 88, 23, 41, 97, 17, 143, 142, 32, 53, 91, 10, 148, 38, 87, 75, 73, 86, 70, 92, 37, 136, 74, 111, 20, 125, 100, 29, 21, 141, 51, 77, 150, 65, 22, 76, 106, 59, 4, 45, 60, 94, 95, 135, 124, 25, 140, 110, 129, 79, 62, 2, 19, 81, 40, 80, 56, 98, 116, 119, 12, 47, 52, 7, 146, 69, 114, 36, 134, 108, 46, 66, 151, 15, 68, 16, 42, 26, 9, 24, 14, 28, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.42", "11 0.42", "12 -0.12", "13 -0.29", "14 -0.12", "15 0.71", "16 -0.28", "17 0.14", "18 0.14", "19 -0.29", "2 -0.43", "20 -0.3", "21 0.66", "22 0.06", "23 0.42", "24 0.5", "26 0.28", "3 -0.56", "33 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.06", "5 -0.68", "56 0.4", "6 -0.57", "7 -0.57", "8 0.14", "9 0.28" } }, { 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 { "9", "1 27 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 1 8 10 12 15 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }