PC-Compounds ::= { { id { id cid 4330531 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 18, 19, 8, 39, 16, 19, 26, 43, 10, 12, 16, 15, 23, 9, 17, 19, 11, 13, 13, 15, 16, 18, 14, 28, 29, 30, 15, 20, 22, 31, 32, 33, 34, 21, 35, 23, 24, 36, 37, 38, 25, 26, 40, 27, 41, 27, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 17, below 19, 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 }, conformers { { x { { -51272, 10, -4 }, { -31789, 10, -4 }, { -19583, 10, -4 }, { -56402, 10, -4 }, { 75485, 10, -4 }, { -3951, 10, -4 }, { 20237, 10, -4 }, { -35469, 10, -4 }, { -24539, 10, -4 }, { -1017, 10, -4 }, { -27658, 10, -4 }, { 8401, 10, -4 }, { -10643, 10, -4 }, { 19046, 10, -4 }, { 13463, 10, -4 }, { -16821, 10, -4 }, { -38182, 10, -4 }, { -4185, 10, -3 }, { -4847, 10, -3 }, { 32746, 10, -4 }, { 40383, 10, -4 }, { -48974, 10, -4 }, { 33684, 10, -4 }, { 54412, 10, -4 }, { 41456, 10, -4 }, { 61894, 10, -4 }, { 55415, 10, -4 }, { 8577, 10, -4 }, { 8542, 10, -4 }, { -8299, 10, -4 }, { -41158, 10, -4 }, { -29062, 10, -4 }, { -44812, 10, -4 }, { -43175, 10, -4 }, { 37445, 10, -4 }, { -58848, 10, -4 }, { -46841, 10, -4 }, { -49699, 10, -4 }, { -29536, 10, -4 }, { 59567, 10, -4 }, { 36647, 10, -4 }, { 61087, 10, -4 }, { 79015, 10, -4 } }, y { { -6679, 10, -4 }, { 22567, 10, -4 }, { -3407, 10, -3 }, { 13699, 10, -4 }, { 6603, 10, -4 }, { -17072, 10, -4 }, { 953, 10, -3 }, { 11724, 10, -4 }, { 1395, 10, -4 }, { -3551, 10, -4 }, { -11668, 10, -4 }, { -25168, 10, -4 }, { 5696, 10, -4 }, { -1471, 10, -3 }, { -2021, 10, -4 }, { -2212, 10, -3 }, { 17182, 10, -4 }, { -16189, 10, -4 }, { 6417, 10, -4 }, { -15842, 10, -4 }, { -4066, 10, -4 }, { 27814, 10, -4 }, { 8484, 10, -4 }, { -4563, 10, -4 }, { 20005, 10, -4 }, { 7164, 10, -4 }, { 19441, 10, -4 }, { -3095, 10, -3 }, { -31795, 10, -4 }, { 16274, 10, -4 }, { 9168, 10, -4 }, { 21754, 10, -4 }, { -1837, 10, -3 }, { -25332, 10, -4 }, { -25621, 10, -4 }, { 23644, 10, -4 }, { 35817, 10, -4 }, { 32458, 10, -4 }, { 18934, 10, -4 }, { -14139, 10, -4 }, { 2976, 10, -3 }, { 28701, 10, -4 }, { 15656, 10, -4 } }, z { { 4153, 10, -4 }, { 8748, 10, -4 }, { -1901, 10, -4 }, { 12056, 10, -4 }, { 479, 10, -4 }, { -753, 10, -4 }, { 557, 10, -4 }, { 187, 10, -4 }, { 97, 10, -4 }, { -86, 10, -4 }, { -688, 10, -4 }, { -1115, 10, -4 }, { 294, 10, -4 }, { -603, 10, -4 }, { -4, 10, -4 }, { -1161, 10, -4 }, { -13854, 10, -4 }, { -1273, 10, -4 }, { 6114, 10, -4 }, { -641, 10, -4 }, { -72, 10, -4 }, { -13628, 10, -4 }, { 523, 10, -4 }, { -79, 10, -4 }, { 1085, 10, -4 }, { 492, 10, -4 }, { 1075, 10, -4 }, { -10402, 10, -4 }, { 7589, 10, -4 }, { 666, 10, -4 }, { -20729, 10, -4 }, { -17905, 10, -4 }, { -11587, 10, -4 }, { 4604, 10, -4 }, { -1104, 10, -4 }, { -11439, 10, -4 }, { -6478, 10, -4 }, { -23529, 10, -4 }, { 17488, 10, -4 }, { -532, 10, -4 }, { 1547, 10, -4 }, { 1526, 10, -4 }, { 917, 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 "0042142300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78913, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61147, 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 { "10 15 18114185220169302649", "10165383 225 18342461426803864697", "10411042 1 17763181745477980607", "11578080 2 17097474432931217751", "11595378 159 17095792244396729460", "12107183 9 18118954798869191714", "12236239 1 18060701684691455514", "12390115 104 18272103677256967217", "12403259 118 17313111817465234493", "12403259 415 18262523589436505269", "12788726 201 17131560418367821952", "13402501 40 18409164398560824260", "13631057 29 18270395122451376055", "13785724 45 17906167357539987242", "14790565 3 18411986857714599128", "15042514 8 18120939670655369939", "15183329 4 18410288121330048208", "15196674 1 18411700989239682054", "15927050 60 18409166628229866226", "17844677 252 18338523066125989760", "18608769 82 18339645663145258667", "19611394 137 17898303942029033035", "20281389 69 18334011701245305376", "20645477 56 18410857672258008275", "21033648 144 18115579336831731013", "21033648 29 18337095813580416049", "21236236 1 18341330088962139783", "21267235 1 18338805618955031282", "21279426 13 18341618075610340446", "21315764 268 18337949116418730924", "21421861 104 17895744090371399386", "21709351 56 18411976996844357708", "21756936 100 18202559587958467085", "21859007 373 17679008306094446412", "23227448 37 18411980294920246583", "23559900 14 18202280329971072704", "2838139 119 18410284826948052012", "335352 9 18412265035142824886", "350125 39 18338800125248325833", "3545911 37 18413109476625032736", "4073 2 18115311215283026138", "4214541 1 18411418449084506856", "5104073 3 18334298634508323531", "59755656 215 18341618097095466566", "59755656 520 17313383461298799418", "6327066 14 18189043210600193005", "633830 44 17843971343082338421", "7808743 9 18411134766204637906", "9981440 41 18334860536527011547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51634, 10, -2 }, { 1516, 10, -2 }, { 295, 10, -2 }, { 83, 10, -2 }, { 1262, 10, -2 }, { 67, 10, -2 }, { 8, 10, -2 }, { -879, 10, -2 }, { -75, 10, -2 }, { -218, 10, -2 }, { 44, 10, -2 }, { -103, 10, -2 }, { -41, 10, -2 }, { 56, 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 { 1176442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.08", "11 -0.12", "12 0.44", "13 -0.15", "14 -0.14", "15 0.34", "16 0.62", "18 0.42", "19 0.66", "2 -0.68", "20 -0.15", "23 0.31", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "3 -0.57", "30 0.15", "35 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "5 -0.53", "6 -0.47", "7 -0.62", "8 0.48", "9 -0.14" } }, { 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 { 18, 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 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 6 10 12 14 15 rings", "6 1 8 9 11 18 19 rings", "6 21 23 24 25 26 27 rings", "6 6 9 10 11 13 16 rings", "6 7 14 15 20 21 23 rings" } } }, count { heavy-atom 27, 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 3 } } }