PC-Compounds ::= { { id { id cid 9119796 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 15, 23, 10, 12, 19, 24, 8, 9, 11, 10, 13, 34, 12, 14, 35, 10, 25, 26, 12, 27, 28, 29, 30, 31, 15, 32, 33, 16, 17, 18, 19, 36, 20, 37, 22, 38, 21, 21, 39, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -47012, 10, -4 }, { -29832, 10, -4 }, { 8403, 10, -4 }, { 63165, 10, -4 }, { -9679, 10, -4 }, { -38291, 10, -4 }, { 23237, 10, -4 }, { -16029, 10, -4 }, { 4581, 10, -4 }, { -2863, 10, -3 }, { -16253, 10, -4 }, { 12068, 10, -4 }, { -51162, 10, -4 }, { 32738, 10, -4 }, { -50346, 10, -4 }, { 43399, 10, -4 }, { 31441, 10, -4 }, { -5231, 10, -3 }, { 52761, 10, -4 }, { 40804, 10, -4 }, { 51463, 10, -4 }, { -50034, 10, -4 }, { -46844, 10, -4 }, { 72364, 10, -4 }, { -9776, 10, -4 }, { -18111, 10, -4 }, { 888, 10, -3 }, { 6257, 10, -4 }, { -15384, 10, -4 }, { -11858, 10, -4 }, { -26888, 10, -4 }, { -58439, 10, -4 }, { -54198, 10, -4 }, { -36256, 10, -4 }, { 2499, 10, -3 }, { 44477, 10, -4 }, { 23474, 10, -4 }, { -55034, 10, -4 }, { 39794, 10, -4 }, { 58366, 10, -4 }, { -50641, 10, -4 }, { -44327, 10, -4 }, { 67513, 10, -4 }, { 77552, 10, -4 }, { 7998, 10, -3 } }, y { { -2019, 10, -3 }, { 13418, 10, -4 }, { 132, 10, -2 }, { -12177, 10, -4 }, { 2733, 10, -3 }, { 7258, 10, -4 }, { 13119, 10, -4 }, { 16304, 10, -4 }, { 28052, 10, -4 }, { 12364, 10, -4 }, { 40017, 10, -4 }, { 17274, 10, -4 }, { 2487, 10, -4 }, { 3298, 10, -4 }, { -122, 10, -2 }, { 367, 10, -4 }, { -345, 10, -3 }, { -19697, 10, -4 }, { -9312, 10, -4 }, { -1313, 10, -3 }, { -16061, 10, -4 }, { -33159, 10, -4 }, { -3293, 10, -3 }, { -22182, 10, -4 }, { 7283, 10, -4 }, { 18785, 10, -4 }, { 37557, 10, -4 }, { 27355, 10, -4 }, { 4254, 10, -3 }, { 48189, 10, -4 }, { 39757, 10, -4 }, { 4388, 10, -4 }, { 7993, 10, -4 }, { 651, 10, -3 }, { 17569, 10, -4 }, { 5587, 10, -4 }, { -1748, 10, -4 }, { -15948, 10, -4 }, { -18388, 10, -4 }, { -23687, 10, -4 }, { -41931, 10, -4 }, { -40561, 10, -4 }, { -31953, 10, -4 }, { -19176, 10, -4 }, { -23172, 10, -4 } }, z { { 11687, 10, -4 }, { -12136, 10, -4 }, { -14957, 10, -4 }, { 12725, 10, -4 }, { 404, 10, -4 }, { 8598, 10, -4 }, { 3241, 10, -4 }, { 7479, 10, -4 }, { 367, 10, -3 }, { 5, 10, -3 }, { 3625, 10, -4 }, { -398, 10, -3 }, { 4068, 10, -4 }, { -444, 10, -4 }, { 1216, 10, -4 }, { 8061, 10, -4 }, { -12582, 10, -4 }, { -10149, 10, -4 }, { 4427, 10, -4 }, { -16217, 10, -4 }, { -7711, 10, -4 }, { -642, 10, -3 }, { 6957, 10, -4 }, { 8387, 10, -4 }, { 7478, 10, -4 }, { 17958, 10, -4 }, { 252, 10, -4 }, { 14487, 10, -4 }, { 14258, 10, -4 }, { -2205, 10, -4 }, { 1009, 10, -4 }, { 12017, 10, -4 }, { -4894, 10, -4 }, { 18523, 10, -4 }, { 12224, 10, -4 }, { 17541, 10, -4 }, { -19685, 10, -4 }, { -19911, 10, -4 }, { -25668, 10, -4 }, { -11152, 10, -4 }, { -12698, 10, -4 }, { 14175, 10, -4 }, { 7398, 10, -4 }, { -779, 10, -4 }, { 1619, 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 "008B283400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591127, 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 { 45672, 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 { "10074138 170 17344370877451301881", "10571361 74 18043519526475458898", "11088757 655 18339071683483498218", "11135609 201 9007062400710304789", "11796584 16 18337387132579691624", "11963148 33 18122900095581456562", "12107183 9 18199770149536533817", "12422481 6 17346609568634012823", "12643181 29 18335977576395726565", "13885169 86 11023816310300460314", "13944108 23 8283721166506242119", "14251751 18 18409166644938924559", "14344974 204 18341328895421070510", "14347329 18 9079115544587263582", "14429380 30 18336829783274173970", "14848178 5 18338796835873147839", "14848178 96 8357721550798743589", "14866123 147 18412270502604862609", "15163728 17 8718560423442968953", "15183329 4 13984661421557538908", "15352361 1 18412548742806144877", "15510800 12 18272652324711233255", "15728490 51 18408882963103384938", "17138139 8 17894909646385886394", "17780758 139 17988645173138449393", "20028762 73 18412824690297966166", "20567600 70 18411138073529837744", "20843269 155 18408600357864934562", "21401589 2 10880001280883461589", "21585480 29 17487598943926150062", "229767 44 17917706937266329151", "23428019 142 17603310366533173371", "23559900 14 18267858575217485305", "23569914 152 12687021046031712418", "25122255 55 18413110567351683639", "270888 7 9655306933948480547", "2748736 6 9655302492535896523", "2838139 119 8214140716415040340", "312425 54 17774450360417916099", "316301 35 18339360884794852129", "44062 13 18334576850374839773", "463206 1 18334583485804062699", "5104073 3 17987809630401236849", "559249 180 18410575077149362753", "6431902 208 18411695491365279175", "7970288 3 18410291406410798226", "88748 71 18193003827708384843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45549, 10, -2 }, { 1734, 10, -2 }, { 432, 10, -2 }, { 126, 10, -2 }, { 1027, 10, -2 }, { 105, 10, -2 }, { -25, 10, -2 }, { -1973, 10, -2 }, { 325, 10, -2 }, { -516, 10, -2 }, { 35, 10, -2 }, { 71, 10, -2 }, { -42, 10, -2 }, { -43, 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 { 947541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2602, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 47, 49, 7, 5, 12, 42, 56, 19, 26, 43, 35, 50, 59, 63, 23, 45, 15, 25, 48, 8, 40, 62, 30, 11, 10, 61, 20, 27, 31, 4, 1, 46, 57, 37, 55, 13, 58, 32, 17, 41, 33, 9, 21, 22, 34, 54, 51, 44, 60, 39, 52, 18, 14, 3, 36, 53, 38, 29, 6, 16, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.28", "10 0.57", "11 0.27", "12 0.57", "13 0.48", "14 0.12", "15 -0.04", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.28", "3 -0.57", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.81", "6 -0.73", "7 -0.55", "8 0.33", "9 0.33" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 1 15 18 22 23 rings", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }