PC-Compounds ::= { { id { id cid 46500332 }, 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 { f, o, o, o, o, n, n, n, n, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 34, 20, 21, 23, 35, 10, 12, 19, 7, 14, 18, 8, 16, 11, 19, 46, 18, 29, 25, 25, 52, 53, 15, 16, 17, 36, 37, 19, 38, 39, 40, 25, 23, 27, 24, 41, 42, 26, 28, 29, 26, 30, 31, 43, 28, 44, 45, 47, 32, 48, 33, 49, 34, 50, 34, 51, 54, 55, 56 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 9, right 29, rtop 47, rbottom 22, parity opposite, type planar } }, 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 { { -112815, 10, -4 }, { -56066, 10, -4 }, { -38612, 10, -4 }, { 97743, 10, -4 }, { 28512, 10, -4 }, { 65801, 10, -4 }, { 6081, 10, -3 }, { 47619, 10, -4 }, { 20732, 10, -4 }, { 83877, 10, -4 }, { 782, 10, -3 }, { 101725, 10, -4 }, { 89042, 10, -4 }, { 55973, 10, -4 }, { 58344, 10, -4 }, { 44494, 10, -4 }, { 61233, 10, -4 }, { 79566, 10, -4 }, { 30566, 10, -4 }, { -42629, 10, -4 }, { -64545, 10, -4 }, { -15152, 10, -4 }, { -33871, 10, -4 }, { -77403, 10, -4 }, { 90356, 10, -4 }, { -20132, 10, -4 }, { -37649, 10, -4 }, { -2391, 10, -3 }, { -83, 10, -3 }, { -78631, 10, -4 }, { -88136, 10, -4 }, { -90593, 10, -4 }, { -100099, 10, -4 }, { -101327, 10, -4 }, { -41811, 10, -4 }, { 66151, 10, -4 }, { 49576, 10, -4 }, { 68927, 10, -4 }, { 64238, 10, -4 }, { 52132, 10, -4 }, { -60016, 10, -4 }, { -66557, 10, -4 }, { -13485, 10, -4 }, { -44067, 10, -4 }, { -20172, 10, -4 }, { 22746, 10, -4 }, { 251, 10, -3 }, { -70333, 10, -4 }, { -87297, 10, -4 }, { -91552, 10, -4 }, { -108457, 10, -4 }, { 97075, 10, -4 }, { 80072, 10, -4 }, { -49611, 10, -4 }, { -32891, 10, -4 }, { -4555, 10, -3 } }, y { { 13994, 10, -4 }, { -5076, 10, -4 }, { 16174, 10, -4 }, { 1143, 10, -3 }, { 14796, 10, -4 }, { -2815, 10, -4 }, { -14962, 10, -4 }, { -14223, 10, -4 }, { -6465, 10, -4 }, { 12193, 10, -4 }, { -2863, 10, -4 }, { -1396, 10, -4 }, { -21343, 10, -4 }, { 6017, 10, -4 }, { 20119, 10, -4 }, { -1441, 10, -4 }, { 28974, 10, -4 }, { -66, 10, -4 }, { 3101, 10, -4 }, { -677, 10, -3 }, { -13285, 10, -4 }, { -10507, 10, -4 }, { 3891, 10, -4 }, { -5993, 10, -4 }, { -8282, 10, -4 }, { 2023, 10, -4 }, { -19299, 10, -4 }, { -21168, 10, -4 }, { -12455, 10, -4 }, { 221, 10, -3 }, { -7443, 10, -4 }, { 8964, 10, -4 }, { -691, 10, -4 }, { 7512, 10, -4 }, { 25148, 10, -4 }, { 21156, 10, -4 }, { 2432, 10, -3 }, { 25086, 10, -4 }, { 38977, 10, -4 }, { 30081, 10, -4 }, { -15711, 10, -4 }, { -22693, 10, -4 }, { 10467, 10, -4 }, { -27945, 10, -4 }, { -31004, 10, -4 }, { -16054, 10, -4 }, { -22608, 10, -4 }, { 3443, 10, -4 }, { -13793, 10, -4 }, { 15357, 10, -4 }, { -1815, 10, -4 }, { -27119, 10, -4 }, { -26078, 10, -4 }, { 20916, 10, -4 }, { 27408, 10, -4 }, { 34442, 10, -4 } }, z { { 9867, 10, -4 }, { -7911, 10, -4 }, { -11987, 10, -4 }, { 491, 10, -4 }, { -6471, 10, -4 }, { 1461, 10, -4 }, { 4264, 10, -4 }, { 2876, 10, -4 }, { -164, 10, -3 }, { -954, 10, -4 }, { -3565, 10, -4 }, { 4313, 10, -4 }, { 8543, 10, -4 }, { -1799, 10, -4 }, { -5377, 10, -4 }, { -835, 10, -4 }, { 6802, 10, -4 }, { 1963, 10, -4 }, { -332, 10, -3 }, { -644, 10, -3 }, { 1, 10, -2 }, { -3383, 10, -4 }, { -8488, 10, -4 }, { 2686, 10, -4 }, { 5146, 10, -4 }, { -6958, 10, -4 }, { -2864, 10, -4 }, { -1337, 10, -4 }, { -1786, 10, -4 }, { 13901, 10, -4 }, { -6104, 10, -4 }, { 16323, 10, -4 }, { -368, 10, -3 }, { 7534, 10, -4 }, { -1372, 10, -4 }, { -12985, 10, -4 }, { -10413, 10, -4 }, { 13508, 10, -4 }, { 352, 10, -3 }, { 12818, 10, -4 }, { 9812, 10, -4 }, { -5172, 10, -4 }, { -861, 10, -3 }, { -1461, 10, -4 }, { 139, 10, -3 }, { 1025, 10, -4 }, { 1063, 10, -4 }, { 20809, 10, -4 }, { -14884, 10, -4 }, { 2505, 10, -3 }, { -10522, 10, -4 }, { 1082, 10, -3 }, { 9012, 10, -4 }, { 5037, 10, -4 }, { 4555, 10, -4 }, { -5752, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C589EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 941672, 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 { 66044, 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 { "10162869 55 10447928369595912754", "10165383 225 18059856156514157535", "10580692 12 18408038499539535788", "10674148 151 18272931635509450539", "11135609 127 9871453341428417714", "11456790 92 18343306985273073289", "12089408 11 18341611550806119870", "12522641 33 18131914853541601519", "12664476 115 18272647956903540152", "13553643 46 18409168797409532981", "13740195 50 18260269651088004185", "13947947 19 8646766699210637353", "14117953 113 13398632774982898768", "14251764 46 18202001036104590111", "14344974 52 14764337255034605291", "14359421 15 17677889026104753642", "15061470 23 17775564247797064824", "15247644 1 14056720140708438881", "15510794 2 14996279193578849786", "16728433 110 12107790730943487606", "1818759 1 14201114613612052459", "19841028 212 15141229993496615145", "20105231 36 16877944949445516027", "21362267 313 17988647329175342234", "21781055 127 17989489589062357323", "21792934 111 17703504467953261848", "232437 2 18333730225625120486", "24771293 8 18272939311212113613", "3092352 35 18202280325528945175", "4073 2 17749671909242751274", "439807 62 18411699903082604264", "44280117 145 17773026682387770279", "44389302 135 18341605994142546210", "59521660 218 16951138390798405597", "9937071 3 17022903432927820066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64968, 10, -2 }, { 4294, 10, -2 }, { 215, 10, -2 }, { 97, 10, -2 }, { 262, 10, -2 }, { 75, 10, -2 }, { -16, 10, -2 }, { 684, 10, -2 }, { -1242, 10, -2 }, { -16, 10, -1 }, { -13, 10, -2 }, { 156, 10, -2 }, { 19, 10, -2 }, { -178, 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 { 1405091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 93, 110, 83, 48, 97, 84, 28, 70, 43, 56, 59, 69, 102, 23, 38, 101, 27, 114, 4, 71, 88, 90, 62, 76, 29, 99, 32, 104, 68, 94, 18, 115, 50, 49, 40, 25, 34, 66, 6, 109, 116, 108, 100, 112, 95, 44, 82, 106, 3, 77, 21, 37, 55, 87, 103, 22, 72, 63, 33, 73, 57, 113, 98, 41, 75, 45, 80, 46, 51, 105, 10, 91, 79, 58, 31, 64, 85, 96, 24, 36, 92, 65, 54, 89, 7, 35, 20, 12, 11, 81, 47, 74, 61, 86, 30, 13, 42, 78, 14, 107, 2, 16, 60, 53, 52, 8, 19, 39, 67, 9, 15, 26, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 -0.41", "11 -0.51", "12 -0.41", "13 -0.88", "14 -0.33", "15 0.18", "16 0.14", "18 0.21", "19 0.72", "2 -0.36", "20 0.08", "21 0.42", "22 0.09", "23 0.08", "24 -0.14", "25 0.37", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 0.28", "4 0.24", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.06", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "6 0.65", "7 -0.42", "8 -0.23", "9 -0.37" } }, { 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 { 1, 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 { "13", "1 11 acceptor", "1 13 donor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 9 donor", "3 12 13 25 cation", "3 6 10 18 cation", "5 4 10 12 18 25 rings", "5 6 7 8 14 16 rings", "6 20 22 23 26 27 28 rings", "6 24 30 31 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }