PC-Compounds ::= { { id { id cid 213043 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 13, 17, 23, 20, 25, 22, 26, 24, 26, 22, 45, 46, 26, 47, 48, 9, 10, 11, 27, 10, 28, 29, 30, 31, 12, 32, 14, 33, 15, 17, 15, 34, 16, 18, 19, 20, 21, 35, 36, 20, 37, 22, 24, 39, 40, 41, 38, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 12, 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, 48 }, conformers { { x { { -29801, 10, -4 }, { -30364, 10, -4 }, { -8057, 10, -4 }, { 44793, 10, -4 }, { 34649, 10, -4 }, { 37168, 10, -4 }, { 52158, 10, -4 }, { -31731, 10, -4 }, { -45672, 10, -4 }, { -39196, 10, -4 }, { -29199, 10, -4 }, { -16899, 10, -4 }, { -18328, 10, -4 }, { -6219, 10, -4 }, { -6583, 10, -4 }, { 464, 10, -3 }, { -18878, 10, -4 }, { 17519, 10, -4 }, { 4096, 10, -4 }, { -7656, 10, -4 }, { 27022, 10, -4 }, { 36307, 10, -4 }, { -3529, 10, -3 }, { 26475, 10, -4 }, { -439, 10, -3 }, { 43436, 10, -4 }, { -23707, 10, -4 }, { -47078, 10, -4 }, { -53622, 10, -4 }, { -4283, 10, -3 }, { -36252, 10, -4 }, { -37597, 10, -4 }, { -16923, 10, -4 }, { 2008, 10, -4 }, { 22322, 10, -4 }, { 15879, 10, -4 }, { 12658, 10, -4 }, { 19686, 10, -4 }, { -27447, 10, -4 }, { -39327, 10, -4 }, { -43448, 10, -4 }, { -11073, 10, -4 }, { 598, 10, -3 }, { -5272, 10, -4 }, { 4401, 10, -3 }, { 3576, 10, -3 }, { 58937, 10, -4 }, { 51529, 10, -4 } }, y { { -294, 10, -3 }, { 2269, 10, -3 }, { 38816, 10, -4 }, { -98, 10, -3 }, { -22486, 10, -4 }, { 18147, 10, -4 }, { -20049, 10, -4 }, { -24056, 10, -4 }, { -24478, 10, -4 }, { -36947, 10, -4 }, { -17178, 10, -4 }, { -22178, 10, -4 }, { 4369, 10, -4 }, { -14503, 10, -4 }, { -741, 10, -4 }, { 7535, 10, -4 }, { 17663, 10, -4 }, { 269, 10, -3 }, { 2079, 10, -3 }, { 25851, 10, -4 }, { -3231, 10, -4 }, { 4261, 10, -4 }, { 16363, 10, -4 }, { -16585, 10, -4 }, { 41392, 10, -4 }, { -14217, 10, -4 }, { -22755, 10, -4 }, { -2367, 10, -3 }, { -20057, 10, -4 }, { -40911, 10, -4 }, { -44512, 10, -4 }, { -19213, 10, -4 }, { -32449, 10, -4 }, { -18641, 10, -4 }, { 10868, 10, -4 }, { -4503, 10, -4 }, { 27387, 10, -4 }, { -23444, 10, -4 }, { 11028, 10, -4 }, { 24137, 10, -4 }, { 9544, 10, -4 }, { 36133, 10, -4 }, { 38382, 10, -4 }, { 5214, 10, -3 }, { 23233, 10, -4 }, { 21396, 10, -4 }, { -1425, 10, -3 }, { -29957, 10, -4 } }, z { { 359, 10, -3 }, { -4666, 10, -4 }, { -225, 10, -3 }, { -8257, 10, -4 }, { -4345, 10, -4 }, { 351, 10, -3 }, { -19774, 10, -4 }, { -7328, 10, -4 }, { -12554, 10, -4 }, { -7283, 10, -4 }, { 583, 10, -3 }, { 12955, 10, -4 }, { 4975, 10, -4 }, { 15219, 10, -4 }, { 10558, 10, -4 }, { 11773, 10, -4 }, { 711, 10, -4 }, { 17646, 10, -4 }, { 743, 10, -3 }, { 1912, 10, -4 }, { 7462, 10, -4 }, { 83, 10, -3 }, { -1645, 10, -3 }, { 4622, 10, -4 }, { -1579, 10, -3 }, { -10326, 10, -4 }, { -14486, 10, -4 }, { -23264, 10, -4 }, { -6678, 10, -4 }, { 2118, 10, -4 }, { -14456, 10, -4 }, { 1261, 10, -3 }, { 165, 10, -2 }, { 20831, 10, -4 }, { 23168, 10, -4 }, { 25756, 10, -4 }, { 8469, 10, -4 }, { 9494, 10, -4 }, { -21937, 10, -4 }, { -23004, 10, -4 }, { -13888, 10, -4 }, { -22678, 10, -4 }, { -17587, 10, -4 }, { -17592, 10, -4 }, { -1973, 10, -4 }, { 12983, 10, -4 }, { -24523, 10, -4 }, { -21665, 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 "0003403300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1137957, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45711, 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 { "10498660 4 18114742638115325120", "10764073 3 16898265912490415427", "10906281 52 17900535988955840329", "11477941 20 18191332484150833124", "11578080 2 17632002130822757744", "116883 192 18266727160102785363", "12160290 23 18190452766873361209", "12553582 1 18262235641912723795", "13583140 156 15912760721522068347", "13690498 29 18267608835348183622", "14790565 3 18123467168904708881", "14863182 85 17478039927135913137", "14955137 171 18262821639172260921", "15210252 30 17895467132734607844", "15475509 8 18412546514251199479", "15664445 248 18191857044969182672", "17357779 13 18265888232446189443", "1813 80 18267021837666799011", "20775438 99 17836600332714622237", "20871999 31 18334851740665389211", "21285901 2 18120354708819729775", "21344244 181 18057587812438794303", "21401589 2 11458423557087705183", "21475661 188 11242508039077676010", "22182313 1 18127952278079743385", "22393880 68 18338243661545315310", "22620623 9 18412266112193237291", "22907989 373 18337962177261050700", "23379529 103 18131080303152447054", "23557571 272 18336822078519407680", "23559900 14 18340483371015233808", "23566358 2 18117821412554887269", "26353 1 18187922953768336357", "2748010 2 18262780974079342169", "4280585 95 18264476463937556730", "4394409 98 16680654862115818350", "44062 13 18197786509631235966", "46194498 28 17829876991278799935", "484985 159 17272032873309009034", "6913067 236 18198896101836704850", "9709674 26 18410016563327485250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49754, 10, -2 }, { 876, 10, -2 }, { 468, 10, -2 }, { 16, 10, -1 }, { 489, 10, -2 }, { 291, 10, -2 }, { -23, 10, -2 }, { -794, 10, -2 }, { -496, 10, -2 }, { -321, 10, -2 }, { -21, 10, -1 }, { 36, 10, -2 }, { -26, 10, -2 }, { 105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1083545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 31, 25, 41, 46, 7, 27, 42, 19, 17, 36, 40, 37, 13, 23, 33, 20, 32, 4, 35, 12, 11, 34, 28, 3, 6, 39, 44, 15, 5, 8, 22, 9, 24, 45, 16, 43, 26, 30, 2, 21, 14, 29, 38, 18, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.2", "11 0.51", "12 -0.29", "13 0.08", "14 -0.18", "15 0.03", "16 -0.14", "17 0.08", "18 0.29", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.14", "22 0.41", "23 0.28", "24 0.16", "25 0.28", "26 0.72", "27 0.1", "28 0.1", "29 0.1", "3 -0.36", "30 0.1", "31 0.1", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.62", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.62", "6 -0.9", "7 -0.9", "8 -0.19", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 donor", "4 4 5 7 26 cation", "6 1 11 12 13 14 15 rings", "6 13 15 16 17 19 20 rings", "6 4 5 21 22 24 26 rings" } } }, count { heavy-atom 26, 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 9 } } }