PC-Compounds ::= { { id { id cid 443200 }, 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, 58, 59, 60, 61, 62, 63 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 11, 11, 12, 13, 13, 14, 16, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 7, 10, 14, 15, 9, 10, 16, 17, 8, 18, 19, 20, 26, 27, 24, 44, 25, 45, 28, 29, 34, 32, 56, 31, 33, 57, 58, 61, 62, 63, 27, 30, 31, 31, 37, 37, 59, 60, 25, 26, 38, 27, 39, 28, 40, 41, 42, 43, 32, 33, 35, 36, 46, 34, 47, 48, 49, 50, 51, 52, 53, 54, 37, 55 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 25, bottom 26, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 27, bottom 24, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 28, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 21, bottom 25, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 8, top 33, bottom 32, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 11, top 29, bottom 34, below 47, parity clockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -36454, 10, -4 }, { -22852, 10, -4 }, { 32051, 10, -4 }, { -20957, 10, -4 }, { -40279, 10, -4 }, { -16149, 10, -4 }, { -3795, 10, -3 }, { 257, 10, -2 }, { -6995, 10, -4 }, { -242, 10, -2 }, { 17353, 10, -4 }, { 6092, 10, -4 }, { 43258, 10, -4 }, { -30185, 10, -4 }, { -49055, 10, -4 }, { -29211, 10, -4 }, { -28986, 10, -4 }, { 47473, 10, -4 }, { 25971, 10, -4 }, { 3009, 10, -3 }, { 533, 10, -4 }, { 23158, 10, -4 }, { 40603, 10, -4 }, { -31466, 10, -4 }, { -17185, 10, -4 }, { -30928, 10, -4 }, { -13467, 10, -4 }, { -26737, 10, -4 }, { 26822, 10, -4 }, { 5079, 10, -4 }, { 9796, 10, -4 }, { 16174, 10, -4 }, { 41158, 10, -4 }, { 1777, 10, -4 }, { 24805, 10, -4 }, { 17886, 10, -4 }, { 2728, 10, -3 }, { -3501, 10, -3 }, { -10879, 10, -4 }, { -40453, 10, -4 }, { -16347, 10, -4 }, { -23205, 10, -4 }, { -18601, 10, -4 }, { -49243, 10, -4 }, { -19715, 10, -4 }, { -204, 10, -3 }, { 17892, 10, -4 }, { 43359, 10, -4 }, { 48543, 10, -4 }, { 434, 10, -4 }, { -1024, 10, -4 }, { 24853, 10, -4 }, { 32675, 10, -4 }, { 15386, 10, -4 }, { 21499, 10, -4 }, { 10498, 10, -4 }, { 52464, 10, -4 }, { -29579, 10, -4 }, { 4737, 10, -3 }, { 44112, 10, -4 }, { -25848, 10, -4 }, { 53871, 10, -4 }, { 28039, 10, -4 } }, y { { -20489, 10, -4 }, { -28359, 10, -4 }, { -19781, 10, -4 }, { 26976, 10, -4 }, { 29601, 10, -4 }, { 29067, 10, -4 }, { -4999, 10, -4 }, { -9848, 10, -4 }, { -30639, 10, -4 }, { -26104, 10, -4 }, { -28195, 10, -4 }, { 49315, 10, -4 }, { -21342, 10, -4 }, { -19823, 10, -4 }, { -28579, 10, -4 }, { -43079, 10, -4 }, { -17524, 10, -4 }, { -14947, 10, -4 }, { -14461, 10, -4 }, { -34412, 10, -4 }, { 31066, 10, -4 }, { 39232, 10, -4 }, { 28846, 10, -4 }, { 1883, 10, -3 }, { 22564, 10, -4 }, { 17516, 10, -4 }, { 3161, 10, -3 }, { 3649, 10, -4 }, { -13492, 10, -4 }, { 21117, 10, -4 }, { 40361, 10, -4 }, { -24287, 10, -4 }, { -18605, 10, -4 }, { -19759, 10, -4 }, { -671, 10, -4 }, { 19856, 10, -4 }, { 29792, 10, -4 }, { 9937, 10, -4 }, { 13597, 10, -4 }, { 20325, 10, -4 }, { 42005, 10, -4 }, { 413, 10, -3 }, { -42, 10, -3 }, { 26894, 10, -4 }, { 2303, 10, -3 }, { 14021, 10, -4 }, { -33405, 10, -4 }, { -27911, 10, -4 }, { -11115, 10, -4 }, { -16657, 10, -4 }, { -11542, 10, -4 }, { -2531, 10, -4 }, { 6626, 10, -4 }, { 4272, 10, -4 }, { 12184, 10, -4 }, { -3487, 10, -3 }, { -24319, 10, -4 }, { -28079, 10, -4 }, { 35408, 10, -4 }, { 21614, 10, -4 }, { -50527, 10, -4 }, { -20111, 10, -4 }, { -19367, 10, -4 } }, z { { 14804, 10, -4 }, { -10071, 10, -4 }, { 16163, 10, -4 }, { 10677, 10, -4 }, { -12099, 10, -4 }, { -24798, 10, -4 }, { 10363, 10, -4 }, { 5171, 10, -4 }, { -12015, 10, -4 }, { 5878, 10, -4 }, { -25459, 10, -4 }, { -10554, 10, -4 }, { -24787, 10, -4 }, { 29705, 10, -4 }, { 13743, 10, -4 }, { -12213, 10, -4 }, { -18451, 10, -4 }, { 16728, 10, -4 }, { 30172, 10, -4 }, { 13461, 10, -4 }, { 2434, 10, -4 }, { 503, 10, -4 }, { 11844, 10, -4 }, { -8928, 10, -4 }, { -12298, 10, -4 }, { 6232, 10, -4 }, { -677, 10, -4 }, { 10927, 10, -4 }, { -8634, 10, -4 }, { 10951, 10, -4 }, { -2939, 10, -4 }, { -11768, 10, -4 }, { -10978, 10, -4 }, { -9216, 10, -4 }, { -16797, 10, -4 }, { 14374, 10, -4 }, { 8552, 10, -4 }, { -14205, 10, -4 }, { -12547, 10, -4 }, { 10869, 10, -4 }, { -2654, 10, -4 }, { 21284, 10, -4 }, { 4865, 10, -4 }, { -9471, 10, -4 }, { -31535, 10, -4 }, { 14908, 10, -4 }, { -6025, 10, -4 }, { -5722, 10, -4 }, { -792, 10, -3 }, { 1188, 10, -4 }, { -15873, 10, -4 }, { -27581, 10, -4 }, { -1455, 10, -3 }, { -14203, 10, -4 }, { 21076, 10, -4 }, { -27201, 10, -4 }, { -25749, 10, -4 }, { 34967, 10, -4 }, { 8098, 10, -4 }, { 18038, 10, -4 }, { -6788, 10, -4 }, { 22076, 10, -4 }, { 3841, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006C34000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 309636, 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 { 111802, 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 { "10032420 55 17895494586329171978", "11513181 2 17129039436111905119", "12156800 1 16536436487180630077", "12553582 1 17980207383146526952", "13122387 1 18052823550449604869", "14725015 67 17329713115867835787", "15274700 242 17902482095453895504", "16120349 306 17623851635867429465", "19319366 153 17243021142107023265", "20764821 26 18342727529259088765", "21792965 11 16879601951722087754", "35225 105 18116992178823737291", "469060 322 18272356556632201943", "6287921 2 17985002623816436687", "66674814 147 17694732503545801901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65827, 10, -2 }, { 814, 10, -2 }, { 704, 10, -2 }, { 252, 10, -2 }, { 5, 10, -1 }, { 363, 10, -2 }, { 31, 10, -2 }, { -471, 10, -2 }, { 182, 10, -2 }, { -7, 10, -1 }, { -136, 10, -2 }, { 64, 10, -2 }, { -159, 10, -2 }, { 196, 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 { 1312191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 392, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 134, 7, 74, 60, 77, 41, 21, 62, 131, 120, 114, 79, 2, 28, 124, 9, 33, 135, 53, 116, 118, 6, 58, 16, 42, 17, 129, 110, 48, 117, 94, 15, 78, 75, 67, 25, 126, 106, 107, 66, 36, 109, 81, 95, 88, 125, 99, 31, 43, 73, 57, 130, 105, 26, 96, 115, 49, 70, 90, 11, 111, 98, 44, 51, 103, 14, 87, 22, 56, 86, 122, 61, 50, 84, 69, 72, 37, 104, 68, 97, 108, 4, 34, 30, 46, 47, 101, 40, 113, 5, 128, 83, 54, 27, 52, 19, 80, 112, 29, 119, 85, 55, 65, 45, 127, 13, 89, 38, 138, 10, 64, 18, 35, 121, 91, 39, 82, 93, 24, 102, 8, 136, 76, 123, 71, 20, 133, 32, 63, 23, 12, 100, 59, 3, 92, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.51", "10 -0.54", "11 -0.68", "12 -0.57", "13 -0.68", "14 -0.77", "15 -0.7", "16 -0.77", "17 -0.7", "18 -0.77", "19 -0.77", "2 1.51", "20 -0.7", "21 -0.47", "22 -0.66", "23 -0.85", "24 0.28", "25 0.28", "26 0.28", "27 0.58", "28 0.28", "29 0.28", "3 1.51", "30 -0.04", "31 0.84", "32 0.28", "33 0.28", "34 0.28", "36 -0.14", "37 0.49", "4 -0.56", "44 0.4", "45 0.4", "46 0.15", "5 -0.68", "55 0.15", "56 0.4", "57 0.4", "58 0.5", "59 0.4", "6 -0.68", "60 0.4", "61 0.5", "62 0.5", "63 0.5", "7 -0.55", "8 -0.55", "9 -0.55" } }, { 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 { 14, 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 { "22", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 22 donor", "1 23 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "4 3 18 19 20 anion", "5 4 24 25 26 27 rings", "6 21 22 30 31 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }