PC-Compound ::= { id { id cid 25409 }, 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 }, element { i, i, i, o, o, o, o, o, n, 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, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 20, 20, 23, 24, 24, 24 }, aid2 { 17, 18, 21, 16, 35, 16, 22, 37, 22, 23, 19, 23, 36, 11, 12, 16, 25, 13, 26, 27, 14, 28, 29, 15, 30, 31, 17, 18, 22, 32, 33, 19, 20, 21, 21, 34, 24, 38, 39, 40 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 16, below 25, 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 }, conformers { { x { { -12239, 10, -4 }, { -1933, 10, -4 }, { -55382, 10, -4 }, { 578, 10, -3 }, { 22216, 10, -4 }, { 75205, 10, -4 }, { 61239, 10, -4 }, { -36749, 10, -4 }, { -40583, 10, -4 }, { 14538, 10, -4 }, { 28502, 10, -4 }, { 3875, 10, -4 }, { 38799, 10, -4 }, { -10199, 10, -4 }, { 5269, 10, -3 }, { 14849, 10, -4 }, { -18798, 10, -4 }, { -14365, 10, -4 }, { -31772, 10, -4 }, { -27338, 10, -4 }, { -36041, 10, -4 }, { 63095, 10, -4 }, { -42472, 10, -4 }, { -52918, 10, -4 }, { 11741, 10, -4 }, { 27811, 10, -4 }, { 32013, 10, -4 }, { 4206, 10, -4 }, { 7104, 10, -4 }, { 35413, 10, -4 }, { 39569, 10, -4 }, { 55991, 10, -4 }, { 52238, 10, -4 }, { -30667, 10, -4 }, { 5947, 10, -4 }, { -45471, 10, -4 }, { 82202, 10, -4 }, { -49126, 10, -4 }, { -55237, 10, -4 }, { -62077, 10, -4 } }, y { { 2127, 10, -3 }, { -37188, 10, -4 }, { -13541, 10, -4 }, { -8386, 10, -4 }, { -21559, 10, -4 }, { 12001, 10, -4 }, { 1372, 10, -3 }, { 23133, 10, -4 }, { 12363, 10, -4 }, { -2397, 10, -4 }, { -722, 10, -4 }, { -688, 10, -3 }, { 4829, 10, -4 }, { -8157, 10, -4 }, { 6312, 10, -4 }, { -11845, 10, -4 }, { 2748, 10, -4 }, { -20327, 10, -4 }, { 1463, 10, -4 }, { -21611, 10, -4 }, { -10716, 10, -4 }, { 11148, 10, -4 }, { 22145, 10, -4 }, { 32198, 10, -4 }, { 7448, 10, -4 }, { 6064, 10, -4 }, { -1039, 10, -3 }, { -299, 10, -4 }, { -16258, 10, -4 }, { 14587, 10, -4 }, { -1708, 10, -4 }, { -3395, 10, -4 }, { 13461, 10, -4 }, { -31112, 10, -4 }, { -14556, 10, -4 }, { 13584, 10, -4 }, { 14996, 10, -4 }, { 38184, 10, -4 }, { 38806, 10, -4 }, { 27063, 10, -4 } }, z { { -17188, 10, -4 }, { -2644, 10, -4 }, { 8805, 10, -4 }, { 17576, 10, -4 }, { 9157, 10, -4 }, { -272, 10, -3 }, { 15161, 10, -4 }, { 16142, 10, -4 }, { -446, 10, -3 }, { -3878, 10, -4 }, { -10193, 10, -4 }, { -14092, 10, -4 }, { -227, 10, -4 }, { -8751, 10, -4 }, { -6445, 10, -4 }, { 8069, 10, -4 }, { -9122, 10, -4 }, { -35, 10, -2 }, { -4163, 10, -4 }, { 1462, 10, -4 }, { 1129, 10, -4 }, { 3362, 10, -4 }, { 5336, 10, -4 }, { 1182, 10, -4 }, { 106, 10, -4 }, { -18784, 10, -4 }, { -14012, 10, -4 }, { -22835, 10, -4 }, { -18752, 10, -4 }, { 3477, 10, -4 }, { 8534, 10, -4 }, { -10322, 10, -4 }, { -14736, 10, -4 }, { 5591, 10, -4 }, { 252, 10, -2 }, { -13302, 10, -4 }, { 3469, 10, -4 }, { -7147, 10, -4 }, { 958, 10, -3 }, { -1878, 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 "0000634100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888777, 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 { 66088, 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 { "10165383 225 18130514118956704795", "10411042 1 17835239331041927791", "1100329 8 17973170814066837167", "11135609 201 18201727236740521931", "12390115 104 18412554197087595766", "12422481 6 17750222626601552022", "12633257 1 17972311816280995555", "13140716 1 17973453109756983891", "13288520 33 9079121059108934975", "13965767 371 17898580774093251229", "14068700 675 18120650499165505855", "14142880 1 18409166610943112053", "14341114 328 17967819366219719124", "14739800 52 18270949172963074168", "14790565 3 18335428992834065532", "15183329 4 14261633911206334652", "19377110 9 17894628162629057290", "21033648 144 18188200997398259781", "21033648 29 18131342033763162088", "21756936 100 18343014510489315854", "23402539 116 18264201590246835670", "23522609 53 17677349307037910428", "23559900 14 17908990907320244663", "25122255 55 11819272235357914936", "2838139 119 18059849606425365084", "2916195 48 18202280333896644620", "392239 28 17677347133077017849", "469060 322 17748830725984344349", "5104073 3 18187927231334360139", "633830 44 18200308793299453175", "76465 3 8574415535451606487", "7808743 9 18412260610488044977", "9896288 288 18334302001942473123", "9981440 41 18410017624147964907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49539, 10, -2 }, { 1396, 10, -2 }, { 366, 10, -2 }, { 142, 10, -2 }, { 2211, 10, -2 }, { 75, 10, -2 }, { -9, 10, -2 }, { -986, 10, -2 }, { -503, 10, -2 }, { -41, 10, -1 }, { -2, 10, -2 }, { 5, 10, -2 }, { -42, 10, -2 }, { 4, 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 { 953019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3086, 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, 33, 56, 39, 63, 10, 69, 42, 58, 45, 38, 27, 46, 34, 71, 5, 74, 30, 4, 6, 70, 51, 23, 76, 9, 22, 37, 66, 53, 73, 36, 40, 61, 13, 14, 15, 59, 25, 68, 28, 3, 12, 8, 7, 52, 43, 21, 32, 49, 41, 24, 75, 50, 64, 55, 35, 47, 62, 2, 57, 67, 16, 31, 60, 65, 54, 29, 72, 18, 44, 48, 11, 20, 26, 17, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.08", "10 0.06", "12 0.14", "14 -0.14", "15 0.06", "16 0.66", "17 0.08", "18 0.08", "19 0.12", "2 -0.08", "20 -0.15", "21 0.08", "22 0.66", "23 0.57", "24 0.06", "3 -0.08", "34 0.15", "35 0.5", "36 0.37", "37 0.5", "4 -0.65", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.55" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 4 5 16 anion", "3 6 7 22 anion", "5 10 11 12 13 15 hydrophobe", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 24, 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 2 } }