PC-Compounds ::= { { id { id cid 16025807 }, 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 }, element { s, o, o, o, n, n, 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, c, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 20, 28, 31, 18, 25, 6, 10, 11, 18, 33, 10, 12, 11, 12, 17, 25, 40, 15, 13, 23, 24, 16, 19, 26, 18, 34, 21, 27, 19, 22, 35, 25, 36, 37, 22, 38, 39, 29, 41, 30, 42, 43, 44, 45, 46, 47, 48, 29, 30, 49, 50, 32, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 30642, 10, -4 }, { -33597, 10, -4 }, { 73465, 10, -4 }, { 2694, 10, -4 }, { 4102, 10, -3 }, { 53933, 10, -4 }, { 27883, 10, -4 }, { 18194, 10, -4 }, { -3048, 10, -4 }, { 39866, 10, -4 }, { 29899, 10, -4 }, { 17697, 10, -4 }, { 4346, 10, -4 }, { -37415, 10, -4 }, { 51866, 10, -4 }, { -4394, 10, -3 }, { -1688, 10, -3 }, { 61424, 10, -4 }, { -23787, 10, -4 }, { 19641, 10, -4 }, { -36836, 10, -4 }, { -23206, 10, -4 }, { -5034, 10, -4 }, { 105, 10, -3 }, { 5483, 10, -4 }, { -44815, 10, -4 }, { -58523, 10, -4 }, { -21138, 10, -4 }, { -17797, 10, -4 }, { -11713, 10, -4 }, { -44304, 10, -4 }, { -5707, 10, -3 }, { 56753, 10, -4 }, { 54481, 10, -4 }, { -18652, 10, -4 }, { 22414, 10, -4 }, { 20651, 10, -4 }, { -41776, 10, -4 }, { -1842, 10, -3 }, { 904, 10, -4 }, { -2665, 10, -4 }, { 819, 10, -3 }, { -50707, 10, -4 }, { -37947, 10, -4 }, { -5149, 10, -3 }, { -60384, 10, -4 }, { -6431, 10, -3 }, { -6238, 10, -3 }, { -24738, 10, -4 }, { -14269, 10, -4 }, { -45441, 10, -4 }, { -42549, 10, -4 }, { -56025, 10, -4 }, { -59323, 10, -4 }, { -65514, 10, -4 } }, y { { 25168, 10, -4 }, { -33871, 10, -4 }, { -6983, 10, -4 }, { 38117, 10, -4 }, { 1016, 10, -4 }, { 4986, 10, -4 }, { -18945, 10, -4 }, { 2228, 10, -4 }, { 23676, 10, -4 }, { -12311, 10, -4 }, { 8089, 10, -4 }, { -11402, 10, -4 }, { -17253, 10, -4 }, { 11016, 10, -4 }, { -17577, 10, -4 }, { 17195, 10, -4 }, { 21486, 10, -4 }, { -6151, 10, -4 }, { 13178, 10, -4 }, { 31435, 10, -4 }, { 25534, 10, -4 }, { 27695, 10, -4 }, { -12164, 10, -4 }, { -279, 10, -2 }, { 31607, 10, -4 }, { 2046, 10, -4 }, { 15028, 10, -4 }, { -28425, 10, -4 }, { -17759, 10, -4 }, { -33496, 10, -4 }, { -25209, 10, -4 }, { -30052, 10, -4 }, { 14509, 10, -4 }, { -27665, 10, -4 }, { 8385, 10, -4 }, { 41767, 10, -4 }, { 25628, 10, -4 }, { 30408, 10, -4 }, { 34272, 10, -4 }, { 18783, 10, -4 }, { -3973, 10, -4 }, { -31969, 10, -4 }, { 8015, 10, -4 }, { -421, 10, -3 }, { -4785, 10, -4 }, { 4755, 10, -4 }, { 17059, 10, -4 }, { 21715, 10, -4 }, { -137, 10, -2 }, { -41786, 10, -4 }, { -25414, 10, -4 }, { -14911, 10, -4 }, { -30167, 10, -4 }, { -40315, 10, -4 }, { -23636, 10, -4 } }, z { { -8322, 10, -4 }, { -4094, 10, -4 }, { 5018, 10, -4 }, { -10865, 10, -4 }, { -1014, 10, -4 }, { -335, 10, -4 }, { 1712, 10, -4 }, { -4887, 10, -4 }, { 6754, 10, -4 }, { 1915, 10, -4 }, { -4435, 10, -4 }, { -1675, 10, -4 }, { -2315, 10, -4 }, { 11324, 10, -4 }, { 4769, 10, -4 }, { 654, 10, -4 }, { 4696, 10, -4 }, { 3296, 10, -4 }, { 13359, 10, -4 }, { 4525, 10, -4 }, { -798, 10, -3 }, { -5944, 10, -4 }, { -11262, 10, -4 }, { 6031, 10, -4 }, { -827, 10, -4 }, { 20695, 10, -4 }, { -173, 10, -3 }, { -3518, 10, -4 }, { -11863, 10, -4 }, { 5429, 10, -4 }, { -7826, 10, -4 }, { -1287, 10, -4 }, { -2236, 10, -4 }, { 7419, 10, -4 }, { 21657, 10, -4 }, { 6856, 10, -4 }, { 13741, 10, -4 }, { -16346, 10, -4 }, { -13044, 10, -4 }, { 14752, 10, -4 }, { -17999, 10, -4 }, { 13142, 10, -4 }, { 27733, 10, -4 }, { 26505, 10, -4 }, { 15375, 10, -4 }, { -5018, 10, -4 }, { 7341, 10, -4 }, { -9506, 10, -4 }, { -19162, 10, -4 }, { 1197, 10, -3 }, { -18721, 10, -4 }, { -456, 10, -3 }, { 9613, 10, -4 }, { -4367, 10, -4 }, { -396, 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 "00F488CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089646, 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 { 56809, 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 { "10675989 125 17474104784042644805", "10864689 126 18051418370204864181", "1100329 8 18411699885079769556", "11578080 2 17345171480845338904", "12107698 1 18199744907022159439", "12156800 1 18121462896270914499", "12166972 35 17969499484121534487", "12838862 33 18267002990965532833", "13140716 1 18341611551354726272", "13402501 40 18262803951827308201", "13583140 156 17894919477644965931", "1361 2 17978220570605258405", "14117953 113 18267307526043480493", "14394314 77 18412831312800167072", "14866123 147 18409443670409105618", "15297060 5 17703508801380259715", "16728300 4 17317873656095725938", "16993438 75 17825094927241130293", "18336668 15 18260831509460414333", "20721686 56 18193273221016575115", "20764821 26 18409451427235924437", "21033648 29 18126266572600556592", "21133410 90 17274817004206322881", "21236236 1 18342454850407464166", "22113638 7 18409452457600963460", "23227448 37 18412827967109385199", "3052486 1 18339347652027065179", "338550 245 18264491852895315229", "350125 39 18411418457352740159", "392239 28 18339935852704954289", "463206 1 18412265043189972821", "469060 322 17676482843986802703", "484989 97 18336256947160391471", "5171179 24 17844228839124792859", "7471813 234 18056468689394407846", "9896288 288 17621596113135145992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61988, 10, -2 }, { 1302, 10, -2 }, { 516, 10, -2 }, { 113, 10, -2 }, { 1007, 10, -2 }, { 29, 10, -2 }, { 23, 10, -2 }, { -344, 10, -2 }, { 178, 10, -2 }, { -399, 10, -2 }, { -72, 10, -2 }, { -1, 10, 0 }, { 18, 10, -2 }, { -117, 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 { 1333653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, 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, 28, 69, 105, 116, 44, 88, 10, 80, 54, 96, 27, 6, 2, 85, 92, 62, 50, 33, 43, 77, 5, 15, 9, 90, 45, 64, 93, 103, 100, 86, 32, 113, 65, 111, 24, 81, 53, 16, 66, 114, 37, 13, 7, 8, 108, 11, 110, 52, 48, 40, 61, 99, 29, 75, 3, 39, 89, 36, 12, 38, 104, 115, 35, 72, 19, 106, 70, 112, 95, 55, 102, 60, 59, 84, 74, 49, 42, 71, 17, 78, 22, 97, 47, 68, 76, 107, 57, 20, 94, 21, 67, 51, 18, 91, 34, 73, 4, 30, 109, 63, 98, 58, 23, 31, 101, 83, 41, 79, 87, 56, 14, 25, 26, 82, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.37", "10 0.27", "11 0.64", "12 0.57", "13 0.09", "14 -0.14", "15 -0.14", "16 -0.14", "17 0.12", "18 0.62", "19 -0.15", "2 -0.36", "20 0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 0.14", "27 0.14", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "33 0.37", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "49 0.15", "5 -0.17", "50 0.15", "6 -0.41", "7 -0.62", "8 -0.66", "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 { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 9 donor", "3 5 8 11 cation", "3 7 8 12 cation", "5 5 6 10 15 18 rings", "6 13 23 24 28 29 30 rings", "6 14 16 17 19 21 22 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }