PC-Compounds ::= { { id { id cid 531641 }, 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, 56 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 16, 18, 18, 21, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 52, 19, 20, 21, 22, 53, 54, 23, 55, 56 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 4755, 10, -3 }, { 60596, 10, -4 }, { 78873, 10, -4 }, { -40477, 10, -4 }, { -52948, 10, -4 }, { -27354, 10, -4 }, { -66393, 10, -4 }, { -15251, 10, -4 }, { -7846, 10, -3 }, { -1827, 10, -4 }, { -91862, 10, -4 }, { 10273, 10, -4 }, { -10426, 10, -3 }, { 23662, 10, -4 }, { -117387, 10, -4 }, { 35755, 10, -4 }, { -129353, 10, -4 }, { 59331, 10, -4 }, { 70829, 10, -4 }, { 8391, 10, -3 }, { 68863, 10, -4 }, { 94476, 10, -4 }, { 91452, 10, -4 }, { -40712, 10, -4 }, { -40865, 10, -4 }, { -52573, 10, -4 }, { -52532, 10, -4 }, { -26954, 10, -4 }, { -26988, 10, -4 }, { -66687, 10, -4 }, { -67092, 10, -4 }, { -1568, 10, -3 }, { -15776, 10, -4 }, { -78454, 10, -4 }, { -77492, 10, -4 }, { -1448, 10, -4 }, { -1194, 10, -4 }, { -93007, 10, -4 }, { -91534, 10, -4 }, { 9873, 10, -4 }, { 9661, 10, -4 }, { -104506, 10, -4 }, { -103326, 10, -4 }, { 23892, 10, -4 }, { 24566, 10, -4 }, { -11725, 10, -3 }, { -11846, 10, -3 }, { 35886, 10, -4 }, { 35334, 10, -4 }, { -129938, 10, -4 }, { -128724, 10, -4 }, { -138632, 10, -4 }, { 8606, 10, -3 }, { 59002, 10, -4 }, { 104754, 10, -4 }, { 99333, 10, -4 } }, y { { -3099, 10, -4 }, { -22023, 10, -4 }, { 22285, 10, -4 }, { -5734, 10, -4 }, { 3131, 10, -4 }, { 2129, 10, -4 }, { -4191, 10, -4 }, { -7213, 10, -4 }, { 5217, 10, -4 }, { 174, 10, -4 }, { -2054, 10, -4 }, { -9218, 10, -4 }, { 6931, 10, -4 }, { -1826, 10, -4 }, { -848, 10, -4 }, { -11045, 10, -4 }, { 8515, 10, -4 }, { -9892, 10, -4 }, { -499, 10, -4 }, { -5174, 10, -4 }, { 132, 10, -2 }, { 3864, 10, -4 }, { 17368, 10, -4 }, { -13, 10, -1 }, { -11492, 10, -4 }, { 8811, 10, -4 }, { 10523, 10, -4 }, { 798, 10, -3 }, { 924, 10, -3 }, { -10079, 10, -4 }, { -11314, 10, -4 }, { -14263, 10, -4 }, { -13191, 10, -4 }, { 10814, 10, -4 }, { 12592, 10, -4 }, { 6539, 10, -4 }, { 685, 10, -3 }, { -9061, 10, -4 }, { -8158, 10, -4 }, { -15599, 10, -4 }, { -15876, 10, -4 }, { 13282, 10, -4 }, { 13649, 10, -4 }, { 5044, 10, -4 }, { 4552, 10, -4 }, { -7203, 10, -4 }, { -7459, 10, -4 }, { -17787, 10, -4 }, { -16994, 10, -4 }, { 14799, 10, -4 }, { 15049, 10, -4 }, { 2755, 10, -4 }, { -1581, 10, -3 }, { 17703, 10, -4 }, { 449, 10, -4 }, { 24825, 10, -4 } }, z { { 32, 10, -4 }, { -1233, 10, -4 }, { 252, 10, -4 }, { 851, 10, -4 }, { 174, 10, -3 }, { 1392, 10, -4 }, { 979, 10, -4 }, { 71, 10, -3 }, { 1329, 10, -4 }, { 1086, 10, -4 }, { -218, 10, -4 }, { 1152, 10, -4 }, { -868, 10, -4 }, { 826, 10, -4 }, { -188, 10, -3 }, { 33, 10, -4 }, { -2569, 10, -4 }, { -64, 10, -3 }, { -552, 10, -4 }, { -1154, 10, -4 }, { 132, 10, -4 }, { -1053, 10, -4 }, { -347, 10, -4 }, { 9066, 10, -4 }, { -8479, 10, -4 }, { 11122, 10, -4 }, { -6362, 10, -4 }, { 10657, 10, -4 }, { -6947, 10, -4 }, { -8271, 10, -4 }, { 9289, 10, -4 }, { 9106, 10, -4 }, { -8474, 10, -4 }, { 1076, 10, -3 }, { -6732, 10, -4 }, { 10012, 10, -4 }, { -7596, 10, -4 }, { 815, 10, -3 }, { -9333, 10, -4 }, { 10063, 10, -4 }, { -7545, 10, -4 }, { 8073, 10, -4 }, { -949, 10, -3 }, { -7733, 10, -4 }, { 9712, 10, -4 }, { -10809, 10, -4 }, { 6797, 10, -4 }, { 8676, 10, -4 }, { -9165, 10, -4 }, { 6376, 10, -4 }, { -11329, 10, -4 }, { -3287, 10, -4 }, { -1704, 10, -4 }, { 63, 10, -3 }, { -1513, 10, -4 }, { -239, 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 "00081CB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241898, 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 { 20297, 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 { "11061554 47 17748822991523756845", "11211813 74 17988920120076366632", "11315181 36 18273501178575372115", "11638347 137 16298380250611046866", "12522641 33 17989772189484140359", "14251764 46 18410855456666722243", "14251920 1 18410573976561523042", "14251920 17 18412544335785064560", "14344974 52 18335701676745463283", "14428016 248 17988648489127437033", "15061470 23 18411135819616551617", "15510794 2 18186524310564228675", "155225 1 18409448102788753912", "15773216 30 14548474474311074268", "16120349 18 18411981386459299728", "16728433 110 18333452054549106597", "20812841 46 18040713680580984480", "21095086 128 9871751286627937159", "21362267 2 18339909507165901925", "21362267 313 18264202505274940139", "21792934 111 17458346359770152268", "232437 2 17918273148228113623", "23581129 1 18409449180508923659", "3092352 35 17632579331799621166", "335352 9 17560798840946557555", "33684 2 10665229250808398267", "59520647 119 18202562908449482823", "59521270 166 12967134888320774441", "59521506 201 17200217452068425120", "67123 10 18412263939440880299", "9663363 56 16805602569923240813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45661, 10, -2 }, { 5208, 10, -2 }, { 143, 10, -2 }, { 62, 10, -2 }, { 983, 10, -1 }, { 24, 10, -2 }, { 0, 10, 0 }, { 1748, 10, -2 }, { 385, 10, -2 }, { -392, 10, -2 }, { 2, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 21, 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 { 880517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2766, 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 { 1, 30, 69, 31, 76, 44, 24, 42, 75, 61, 51, 27, 91, 40, 43, 93, 85, 62, 63, 83, 70, 84, 64, 55, 19, 15, 56, 39, 66, 81, 52, 9, 67, 38, 36, 60, 65, 2, 50, 41, 89, 82, 90, 71, 49, 11, 87, 16, 21, 7, 37, 45, 34, 20, 46, 68, 80, 3, 92, 4, 47, 23, 12, 6, 17, 88, 86, 22, 74, 26, 32, 33, 59, 13, 54, 72, 79, 29, 73, 35, 53, 8, 77, 48, 78, 10, 57, 5, 28, 14, 58, 18, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "16 0.28", "18 0.63", "19 0.09", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "23 0.16", "3 -0.62", "53 0.15", "54 0.15", "55 0.15", "56 0.15" } }, { 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 { 15, 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 { "4", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 3 19 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }