PC-Compounds ::= { { id { id cid 14432 }, 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 }, element { o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 43, 16, 44, 17, 45, 18, 46, 15, 16, 9, 11, 33, 10, 12, 34, 10, 27, 28, 29, 30, 13, 15, 31, 14, 16, 32, 17, 19, 18, 20, 21, 22, 23, 35, 24, 36, 25, 37, 26, 38, 25, 39, 26, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 14, bottom 16, 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 }, conformers { { x { { 5284, 10, -3 }, { -52982, 10, -4 }, { 28678, 10, -4 }, { -28492, 10, -4 }, { 35698, 10, -4 }, { -35998, 10, -4 }, { 1634, 10, -3 }, { -16539, 10, -4 }, { 7128, 10, -4 }, { -7277, 10, -4 }, { 30262, 10, -4 }, { -30342, 10, -4 }, { 33466, 10, -4 }, { -33468, 10, -4 }, { 3968, 10, -3 }, { -39845, 10, -4 }, { 32533, 10, -4 }, { -32367, 10, -4 }, { 37426, 10, -4 }, { -37406, 10, -4 }, { 35564, 10, -4 }, { -35288, 10, -4 }, { 40455, 10, -4 }, { -40325, 10, -4 }, { 39523, 10, -4 }, { -39265, 10, -4 }, { 8339, 10, -4 }, { 8855, 10, -4 }, { -8938, 10, -4 }, { -859, 10, -3 }, { 31787, 10, -4 }, { -32001, 10, -4 }, { 14753, 10, -4 }, { -14862, 10, -4 }, { 38198, 10, -4 }, { -38266, 10, -4 }, { 3488, 10, -3 }, { -34503, 10, -4 }, { 43536, 10, -4 }, { -4342, 10, -3 }, { 4188, 10, -3 }, { -41537, 10, -4 }, { 58466, 10, -4 }, { -58714, 10, -4 }, { 28604, 10, -4 }, { -28323, 10, -4 } }, y { { -13084, 10, -4 }, { 1233, 10, -3 }, { -13187, 10, -4 }, { 13814, 10, -4 }, { -27744, 10, -4 }, { 27251, 10, -4 }, { -9002, 10, -4 }, { 8445, 10, -4 }, { 2205, 10, -4 }, { -2825, 10, -4 }, { -4196, 10, -4 }, { 3816, 10, -4 }, { 4547, 10, -4 }, { -4593, 10, -4 }, { -16155, 10, -4 }, { 15598, 10, -4 }, { -335, 10, -4 }, { 884, 10, -4 }, { 17733, 10, -4 }, { -17744, 10, -4 }, { 7969, 10, -4 }, { -701, 10, -3 }, { 26036, 10, -4 }, { -25637, 10, -4 }, { 21154, 10, -4 }, { -2027, 10, -3 }, { 8641, 10, -4 }, { 8356, 10, -4 }, { -9134, 10, -4 }, { -9083, 10, -4 }, { 1253, 10, -4 }, { -2001, 10, -4 }, { -14902, 10, -4 }, { 14131, 10, -4 }, { 21702, 10, -4 }, { -22053, 10, -4 }, { 4299, 10, -4 }, { -2961, 10, -4 }, { 36303, 10, -4 }, { -35962, 10, -4 }, { 27621, 10, -4 }, { -26418, 10, -4 }, { -21115, 10, -4 }, { 20272, 10, -4 }, { -14762, 10, -4 }, { 15747, 10, -4 } }, z { { -14169, 10, -4 }, { -14189, 10, -4 }, { 14865, 10, -4 }, { 1428, 10, -3 }, { -12523, 10, -4 }, { -13543, 10, -4 }, { -12122, 10, -4 }, { -12493, 10, -4 }, { -12379, 10, -4 }, { -12414, 10, -4 }, { -1221, 10, -3 }, { -12422, 10, -4 }, { -538, 10, -4 }, { -241, 10, -4 }, { -13152, 10, -4 }, { -13562, 10, -4 }, { 12497, 10, -4 }, { 12432, 10, -4 }, { -2779, 10, -4 }, { -2106, 10, -4 }, { 23287, 10, -4 }, { 23556, 10, -4 }, { 8014, 10, -4 }, { 9018, 10, -4 }, { 21045, 10, -4 }, { 21848, 10, -4 }, { -3588, 10, -4 }, { -21306, 10, -4 }, { -21242, 10, -4 }, { -3513, 10, -4 }, { -21637, 10, -4 }, { -21602, 10, -4 }, { -20291, 10, -4 }, { -20794, 10, -4 }, { -12866, 10, -4 }, { -12038, 10, -4 }, { 33493, 10, -4 }, { 3361, 10, -3 }, { 6269, 10, -4 }, { 7691, 10, -4 }, { 29447, 10, -4 }, { 30509, 10, -4 }, { -14471, 10, -4 }, { -14713, 10, -4 }, { 24462, 10, -4 }, { 23811, 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 "0000386000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593744, 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 { 71169, 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 { "11135609 201 16984895708326013496", "11370993 144 18270977751569810099", "11545043 162 18335146375427358102", "11552529 35 17345192418336893535", "12553582 1 14057272048511554376", "12616971 3 16343713126806976294", "13224815 77 18411138043211716100", "13583140 156 18343022159726161895", "13590594 115 17488756567099315848", "14508693 111 16372135635607853834", "14950920 106 17703248272553201219", "151778 21 16343441564825625902", "15537594 2 15285648654981118333", "17349148 13 15574987407557202808", "17809404 112 18271512169834308441", "20554085 129 17679282111088338925", "20775530 9 15361670199492360259", "21033648 29 18411414016367222572", "21054139 6 14924524060271315102", "21065201 7 18040155097717610606", "21703447 108 17098071708643408125", "23559900 14 18261395511875716510", "268830 7 17060346239979510243", "463206 1 16519639574888503067", "469060 322 17912630599881603199", "5924683 9 17459175426165888225", "613672 6 17825674619230525379", "633830 44 16271942535415882380", "6823239 73 18187372025823924404", "90127 26 18411696586581615028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48989, 10, -2 }, { 1261, 10, -2 }, { 275, 10, -2 }, { 248, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { -111, 10, -2 }, { -1, 10, -1 }, { -137, 10, -2 }, { 23, 10, -2 }, { 21, 10, -2 }, { -17, 10, -2 }, { -2, 10, -2 }, { 442, 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 { 1038115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2711, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 68, 112, 103, 46, 21, 2, 90, 81, 53, 74, 65, 104, 100, 39, 77, 34, 70, 79, 18, 14, 56, 12, 82, 98, 24, 13, 96, 116, 110, 85, 19, 47, 99, 17, 67, 3, 102, 36, 20, 114, 119, 15, 93, 42, 44, 108, 95, 61, 10, 40, 69, 115, 16, 83, 72, 62, 94, 80, 109, 88, 107, 57, 32, 59, 118, 111, 73, 106, 101, 35, 75, 117, 55, 60, 52, 113, 91, 54, 89, 27, 92, 31, 29, 23, 87, 71, 30, 33, 11, 49, 45, 105, 84, 76, 8, 64, 25, 97, 28, 58, 66, 22, 78, 120, 9, 26, 63, 86, 43, 38, 37, 50, 6, 4, 41, 5, 48, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.65", "10 0.27", "11 0.47", "12 0.47", "13 -0.14", "14 -0.14", "15 0.66", "16 0.66", "17 0.08", "18 0.08", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.53", "33 0.36", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.5", "45 0.45", "46 0.45", "5 -0.57", "6 -0.57", "7 -0.9", "8 -0.9", "9 0.27" } }, { 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 { 9, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 1 5 15 anion", "3 2 6 16 anion", "6 13 17 19 21 23 25 rings", "6 14 18 20 22 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }