PC-Compounds ::= { { id { id cid 49778631 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 29 }, aid2 { 27, 9, 11, 13, 26, 13, 17, 34, 11, 16, 26, 46, 47, 9, 10, 30, 31, 13, 32, 11, 12, 14, 15, 18, 19, 16, 33, 35, 20, 36, 37, 21, 38, 22, 39, 24, 25, 23, 26, 23, 40, 41, 27, 42, 28, 43, 29, 29, 44, 45 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 8, bottom 13, below 32, 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 }, conformers { { x { { -3731, 10, -3 }, { 10455, 10, -4 }, { -13866, 10, -4 }, { 6941, 10, -4 }, { -20136, 10, -4 }, { 26687, 10, -4 }, { -1229, 10, -4 }, { 8637, 10, -4 }, { 2579, 10, -4 }, { 18031, 10, -4 }, { 18821, 10, -4 }, { 25905, 10, -4 }, { -11241, 10, -4 }, { 25671, 10, -4 }, { 34242, 10, -4 }, { 34273, 10, -4 }, { -34036, 10, -4 }, { 16755, 10, -4 }, { 34376, 10, -4 }, { -36161, 10, -4 }, { 16541, 10, -4 }, { 34164, 10, -4 }, { 25245, 10, -4 }, { -35788, 10, -4 }, { -38498, 10, -4 }, { 7243, 10, -4 }, { -37752, 10, -4 }, { -40464, 10, -4 }, { -40089, 10, -4 }, { 1365, 10, -4 }, { 1417, 10, -3 }, { 2159, 10, -4 }, { 40673, 10, -4 }, { -16881, 10, -4 }, { 40664, 10, -4 }, { -39748, 10, -4 }, { -37616, 10, -4 }, { 1021, 10, -3 }, { 41387, 10, -4 }, { 40941, 10, -4 }, { 25268, 10, -4 }, { -33959, 10, -4 }, { -38794, 10, -4 }, { -42276, 10, -4 }, { -4163, 10, -3 }, { -7768, 10, -4 }, { -1654, 10, -4 } }, y { { -3169, 10, -3 }, { 37602, 10, -4 }, { 34754, 10, -4 }, { -51386, 10, -4 }, { 22089, 10, -4 }, { 32626, 10, -4 }, { -35202, 10, -4 }, { 15347, 10, -4 }, { 29388, 10, -4 }, { 1585, 10, -3 }, { 28644, 10, -4 }, { 6, 10, -1 }, { 2922, 10, -3 }, { -7595, 10, -4 }, { 9522, 10, -4 }, { 22778, 10, -4 }, { 20234, 10, -4 }, { -16829, 10, -4 }, { -11486, 10, -4 }, { 7855, 10, -4 }, { -29953, 10, -4 }, { -2461, 10, -3 }, { -33843, 10, -4 }, { -4701, 10, -4 }, { 8911, 10, -4 }, { -39584, 10, -4 }, { -16202, 10, -4 }, { -259, 10, -3 }, { -15146, 10, -4 }, { 7236, 10, -4 }, { 14233, 10, -4 }, { 34256, 10, -4 }, { 2239, 10, -4 }, { 17906, 10, -4 }, { 25859, 10, -4 }, { 19564, 10, -4 }, { 29126, 10, -4 }, { -13279, 10, -4 }, { -4414, 10, -4 }, { -27637, 10, -4 }, { -44006, 10, -4 }, { -5495, 10, -4 }, { 18626, 10, -4 }, { -1769, 10, -4 }, { -24022, 10, -4 }, { -41756, 10, -4 }, { -25833, 10, -4 } }, z { { -8596, 10, -4 }, { -3462, 10, -4 }, { 4097, 10, -4 }, { 1199, 10, -4 }, { -14404, 10, -4 }, { 13168, 10, -4 }, { 1524, 10, -3 }, { -13374, 10, -4 }, { -12352, 10, -4 }, { -2001, 10, -4 }, { 3039, 10, -4 }, { 3581, 10, -4 }, { -655, 10, -3 }, { -1319, 10, -4 }, { 14182, 10, -4 }, { 18541, 10, -4 }, { -10913, 10, -4 }, { 4141, 10, -4 }, { -11502, 10, -4 }, { -2687, 10, -4 }, { -581, 10, -4 }, { -16223, 10, -4 }, { -10765, 10, -4 }, { -8753, 10, -4 }, { 11025, 10, -4 }, { 5104, 10, -4 }, { -1108, 10, -4 }, { 1867, 10, -3 }, { 12604, 10, -4 }, { -12439, 10, -4 }, { -22761, 10, -4 }, { -22169, 10, -4 }, { 19034, 10, -4 }, { -23071, 10, -4 }, { 26756, 10, -4 }, { -20243, 10, -4 }, { -5594, 10, -4 }, { 12024, 10, -4 }, { -15872, 10, -4 }, { -24152, 10, -4 }, { -14616, 10, -4 }, { -19447, 10, -4 }, { 15886, 10, -4 }, { 29347, 10, -4 }, { 18688, 10, -4 }, { 1941, 10, -3 }, { 19033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78FC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844699, 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 { 40711, 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 { "114674 6 18410006615724168073", "12156800 1 8782211430488982219", "12539773 59 17846214471526228343", "12553582 1 18192714449448692935", "12712778 12 17251160732335954650", "12788726 201 17045137490338480894", "13122387 1 17183059146811533143", "13533116 47 18272088280316649861", "1361 2 18193279826602559803", "14251757 5 17474118596182864702", "14279260 333 17394184126935996394", "19734167 9 17696186285345234096", "1979834 28 18120108409967915819", "20028762 73 17768526449444508343", "20764821 26 18335415755464972294", "20775438 99 17761161685134860487", "20775530 9 18119816802625315659", "21133410 38 18057614351079093635", "22113638 7 17328012682459682103", "23536364 44 17692557527939247174", "238918 7 18340471353395935874", "3737641 26 18123489197311240086", "437795 70 13734142765858896383", "4403749 210 18048564266154337896", "463206 1 17688594853524641586", "6287921 2 18269284611016436803", "6433294 58 17976820878726880230", "66674814 147 17474077266229416895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56613, 10, -2 }, { 812, 10, -2 }, { 656, 10, -2 }, { 165, 10, -2 }, { 662, 10, -2 }, { 359, 10, -2 }, { 29, 10, -2 }, { 116, 10, -2 }, { 125, 10, -2 }, { -259, 10, -2 }, { -33, 10, -2 }, { -8, 10, -2 }, { -24, 10, -2 }, { 202, 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 { 124213, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3066, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 142, 73, 3, 124, 128, 42, 87, 138, 51, 47, 114, 34, 28, 8, 93, 68, 133, 64, 81, 112, 66, 78, 100, 101, 145, 6, 91, 99, 102, 77, 143, 21, 18, 60, 104, 33, 69, 131, 80, 53, 106, 115, 13, 5, 41, 84, 35, 86, 55, 96, 58, 139, 24, 94, 107, 50, 125, 111, 20, 88, 132, 137, 61, 92, 23, 59, 72, 46, 52, 7, 103, 95, 97, 105, 90, 120, 79, 144, 140, 117, 48, 129, 75, 113, 116, 122, 85, 63, 74, 56, 109, 127, 17, 119, 14, 65, 30, 2, 134, 135, 67, 22, 27, 32, 16, 40, 76, 83, 29, 126, 121, 31, 37, 130, 141, 15, 70, 110, 49, 45, 108, 54, 118, 123, 98, 10, 62, 43, 39, 4, 44, 89, 11, 19, 82, 71, 26, 38, 9, 57, 25, 36, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.14", "11 0.39", "13 0.57", "15 -0.15", "16 0.16", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.54", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "33 0.15", "34 0.37", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.37", "5 -0.73", "6 -0.62", "7 -0.8", "8 0.14", "9 0.34" } }, { 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 { 66, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 2 8 9 10 11 rings", "6 14 18 19 21 22 23 rings", "6 20 24 25 27 28 29 rings", "6 6 10 11 12 15 16 rings" } } }, count { heavy-atom 29, 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 4 } } }