PC-Compounds ::= { { id { id cid 5493381 }, 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 }, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 15, 17, 28, 43, 28, 6, 8, 10, 9, 29, 8, 9, 30, 11, 12, 13, 14, 15, 16, 17, 18, 19, 31, 20, 32, 22, 23, 33, 24, 25, 34, 21, 35, 21, 36, 28, 26, 37, 26, 38, 27, 39, 27, 40, 41, 42 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 5, lbottom 7, right 11, rtop 15, rbottom 16, parity same, type planar }, planar { left 9, ltop 6, lbottom 7, right 12, rtop 17, rbottom 18, parity same, 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 }, conformers { { x { { -18776, 10, -4 }, { -26964, 10, -4 }, { 59786, 10, -4 }, { 60491, 10, -4 }, { 57, 10, -3 }, { -10331, 10, -4 }, { -18541, 10, -4 }, { -4603, 10, -4 }, { -22107, 10, -4 }, { 13953, 10, -4 }, { 1731, 10, -4 }, { -34529, 10, -4 }, { 20132, 10, -4 }, { 21352, 10, -4 }, { -6522, 10, -4 }, { 16171, 10, -4 }, { -36298, 10, -4 }, { -46277, 10, -4 }, { 33307, 10, -4 }, { 34527, 10, -4 }, { 40504, 10, -4 }, { 1054, 10, -4 }, { 22141, 10, -4 }, { -50347, 10, -4 }, { -58563, 10, -4 }, { 14442, 10, -4 }, { -60543, 10, -4 }, { 54238, 10, -4 }, { -9683, 10, -4 }, { -24983, 10, -4 }, { 1464, 10, -3 }, { 16813, 10, -4 }, { 22779, 10, -4 }, { -45261, 10, -4 }, { 37782, 10, -4 }, { 39764, 10, -4 }, { -4584, 10, -4 }, { 32954, 10, -4 }, { -52003, 10, -4 }, { -67349, 10, -4 }, { 1993, 10, -3 }, { -70765, 10, -4 }, { 69043, 10, -4 } }, y { { -3527, 10, -3 }, { 31262, 10, -4 }, { 21664, 10, -4 }, { 24052, 10, -4 }, { 2296, 10, -4 }, { 10802, 10, -4 }, { -9793, 10, -4 }, { -10876, 10, -4 }, { 3564, 10, -4 }, { 6938, 10, -4 }, { -22699, 10, -4 }, { 8527, 10, -4 }, { 1023, 10, -3 }, { 8358, 10, -4 }, { -3523, 10, -3 }, { -2381, 10, -3 }, { 23386, 10, -4 }, { 131, 10, -4 }, { 14799, 10, -4 }, { 12928, 10, -4 }, { 16149, 10, -4 }, { -48051, 10, -4 }, { -35801, 10, -4 }, { 28331, 10, -4 }, { 5471, 10, -4 }, { -48001, 10, -4 }, { 19721, 10, -4 }, { 20921, 10, -4 }, { 20876, 10, -4 }, { -17502, 10, -4 }, { 9222, 10, -4 }, { 5883, 10, -4 }, { -15338, 10, -4 }, { -10634, 10, -4 }, { 17254, 10, -4 }, { 13827, 10, -4 }, { -57305, 10, -4 }, { -36634, 10, -4 }, { 39012, 10, -4 }, { -825, 10, -4 }, { -57358, 10, -4 }, { 23357, 10, -4 }, { 24897, 10, -4 } }, z { { -595, 10, -4 }, { 2123, 10, -4 }, { 11507, 10, -4 }, { -11086, 10, -4 }, { 374, 10, -4 }, { 1117, 10, -4 }, { -801, 10, -4 }, { -39, 10, -3 }, { 115, 10, -4 }, { 56, 10, -4 }, { -107, 10, -4 }, { -38, 10, -4 }, { -12134, 10, -4 }, { 11924, 10, -4 }, { -243, 10, -4 }, { 32, 10, -3 }, { 1074, 10, -4 }, { -1236, 10, -4 }, { -12447, 10, -4 }, { 1161, 10, -3 }, { -576, 10, -4 }, { 86, 10, -4 }, { 588, 10, -4 }, { 849, 10, -4 }, { -1358, 10, -4 }, { 471, 10, -4 }, { -299, 10, -4 }, { -902, 10, -4 }, { 1317, 10, -4 }, { -1332, 10, -4 }, { -21468, 10, -4 }, { 21493, 10, -4 }, { 218, 10, -4 }, { -206, 10, -3 }, { -22042, 10, -4 }, { 21085, 10, -4 }, { -1, 10, -4 }, { 814, 10, -4 }, { 1634, 10, -4 }, { -2258, 10, -4 }, { 701, 10, -4 }, { -46, 10, -3 }, { 11178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053D28500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1392441, 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 { 61026, 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 { "10411042 1 17401767423919191787", "107951 10 18341900739865802374", "10940486 97 18045788055186521556", "1100329 8 18339641127660073066", "11049842 53 18189640348545583598", "11136131 41 18261666000247956515", "11582403 64 16914497148253070368", "11963148 33 18336260254486448819", "12107183 9 18334846235308619936", "12236239 1 17822006549254856040", "12293681 160 17917716802821525592", "12597179 24 18200882867587286630", "12788726 201 17612608021387973574", "13140716 1 18336543828878903067", "13540713 5 17986105207348259481", "13757389 114 18192724559907404844", "138480 1 17834395618421485354", "13955234 65 18193564363426235283", "14790565 3 18410856568530761904", "15230672 131 18408608072617799550", "15439362 3 18265615390058032708", "15664445 248 17696765354374681918", "15927050 60 18413387652703785974", "167882 2 18337675196014998995", "17913733 40 18339943553449519179", "18785283 64 18191301576785539178", "20554085 129 18129928053362352120", "21033648 29 18270674385113994936", "21133410 127 17969225521149114084", "21133410 221 17055242445023734152", "21796203 349 17331721983847560987", "22149856 69 18192174663256414521", "23366157 5 18044941173328815171", "23559900 14 17978500937442853265", "23598288 3 17681849731929645438", "23929065 36 17839443824576530642", "249999 5 18338797793181635859", "3411729 13 18262234426178223530", "350125 39 18265896852302919797", "38695281 34 18409730655907692546", "4058900 60 18338808831221076656", "5104073 3 18266748970453455057", "5265222 85 18122074354149563044", "5385378 56 18339367357590505921", "57124632 79 18338790100821030832", "59755656 215 18338238154547558724", "59755656 520 18410006676128166676", "6058803 2 17912919488610189193", "6443956 14 17763182440660431811", "6669772 16 18342462530141286446", "67856867 119 18194962946775230501", "77188 2 17473826121736938422", "7808743 9 18337670944351083152", "9981440 41 18408326605249484755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53781, 10, -2 }, { 1209, 10, -2 }, { 593, 10, -2 }, { 89, 10, -2 }, { 509, 10, -2 }, { 903, 10, -2 }, { -1, 10, -2 }, { -1628, 10, -2 }, { -14, 10, -2 }, { -362, 10, -2 }, { 2, 10, -2 }, { -99, 10, -2 }, { -47, 10, -2 }, { -31, 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 { 1193725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.1", "11 0.01", "12 0.01", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.14", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.63", "29 0.4", "3 -0.65", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 -0.2", "6 -0.5", "7 -0.6", "8 0.2", "9 0.2" } }, { 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 { 26, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 3 4 28 anion", "5 5 6 7 8 9 rings", "6 10 13 14 19 20 21 rings", "6 11 15 16 22 23 26 rings", "6 12 17 18 24 25 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }