PC-Compounds ::= { { id { id cid 11430354 }, 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 { cl, p, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 9, value -1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 3, 6, 7, 8, 17, 19, 23, 39, 40, 14, 14, 18, 20, 13, 18, 21, 34, 26, 16, 17, 18, 19, 23, 29, 30, 20, 22, 24, 25, 31, 32, 33, 35, 26, 36, 27, 28, 28, 37, 38 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 12, ltop -1, lbottom 13, right 18, rtop 15, rbottom 11, 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 }, conformers { { x { { -25815, 10, -4 }, { 9932, 10, -4 }, { 15204, 10, -4 }, { 49172, 10, -4 }, { 58164, 10, -4 }, { 21015, 10, -4 }, { -289, 10, -3 }, { 7244, 10, -4 }, { -59514, 10, -4 }, { -39108, 10, -4 }, { 14733, 10, -4 }, { -772, 10, -4 }, { -9017, 10, -4 }, { -47087, 10, -4 }, { 22704, 10, -4 }, { 35447, 10, -4 }, { 1798, 10, -3 }, { 11734, 10, -4 }, { 38206, 10, -4 }, { 26842, 10, -4 }, { -22925, 10, -4 }, { 2996, 10, -3 }, { 4656, 10, -3 }, { -28117, 10, -4 }, { -31701, 10, -4 }, { -41896, 10, -4 }, { -4548, 10, -3 }, { -50576, 10, -4 }, { 9011, 10, -4 }, { 25416, 10, -4 }, { 34097, 10, -4 }, { 20886, 10, -4 }, { 37233, 10, -4 }, { -5391, 10, -4 }, { 4402, 10, -3 }, { -21391, 10, -4 }, { -52379, 10, -4 }, { -61363, 10, -4 }, { 20366, 10, -4 }, { -8488, 10, -4 } }, y { { 41053, 10, -4 }, { -37882, 10, -4 }, { -22603, 10, -4 }, { 20562, 10, -4 }, { -4116, 10, -4 }, { -44996, 10, -4 }, { -36526, 10, -4 }, { -44733, 10, -4 }, { -15969, 10, -4 }, { -23912, 10, -4 }, { 21887, 10, -4 }, { 5253, 10, -4 }, { 15813, 10, -4 }, { -14288, 10, -4 }, { -1554, 10, -4 }, { 2183, 10, -4 }, { -15409, 10, -4 }, { 8557, 10, -4 }, { 16343, 10, -4 }, { 25946, 10, -4 }, { 13997, 10, -4 }, { 40596, 10, -4 }, { -7444, 10, -4 }, { 1021, 10, -4 }, { 24836, 10, -4 }, { -1093, 10, -4 }, { 22721, 10, -4 }, { 9758, 10, -4 }, { -14969, 10, -4 }, { -20762, 10, -4 }, { 42895, 10, -4 }, { 46515, 10, -4 }, { 43258, 10, -4 }, { 25265, 10, -4 }, { -17964, 10, -4 }, { -7472, 10, -4 }, { 31071, 10, -4 }, { 849, 10, -3 }, { -54646, 10, -4 }, { -44419, 10, -4 } }, z { { 2065, 10, -4 }, { 3385, 10, -4 }, { 4639, 10, -4 }, { 4812, 10, -4 }, { -285, 10, -4 }, { -5999, 10, -4 }, { -6376, 10, -4 }, { 16464, 10, -4 }, { -524, 10, -4 }, { -2077, 10, -4 }, { -1484, 10, -4 }, { -1836, 10, -4 }, { -602, 10, -4 }, { -986, 10, -4 }, { -3656, 10, -4 }, { -1611, 10, -4 }, { -72, 10, -2 }, { -2215, 10, -4 }, { 1495, 10, -4 }, { 252, 10, -4 }, { -36, 10, -4 }, { 1105, 10, -4 }, { -2124, 10, -4 }, { -75, 10, -3 }, { 1177, 10, -4 }, { -257, 10, -4 }, { 1671, 10, -4 }, { 954, 10, -4 }, { -13477, 10, -4 }, { -13176, 10, -4 }, { 10961, 10, -4 }, { -391, 10, -4 }, { -6613, 10, -4 }, { -41, 10, -4 }, { -4042, 10, -4 }, { -1698, 10, -4 }, { 2609, 10, -4 }, { 1369, 10, -4 }, { -7628, 10, -4 }, { -7983, 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 "00AE69D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 495528, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71177, 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 { "10074138 170 17476326853923909448", "10616163 171 18411702067540198095", "1100329 8 18411133676042391866", "11578080 2 16953087618201815871", "12107183 9 17333094122713877073", "12553582 1 17474103198598410399", "12788726 201 17397817364509045392", "12839892 36 18338219527432684136", "13140716 1 18337961189676892249", "13583140 156 18338226051725767301", "138480 1 17978792302964790638", "14178342 30 18267571442798064152", "144659 178 18048037668434188765", "14466204 15 18410570644284054184", "14790565 3 18410017611674623396", "15196674 1 18412263956046178365", "15320467 1 18411701018940222415", "17492 89 18412827971267117957", "18681886 176 18411414029906388864", "19591789 44 18411417357899147644", "20028762 73 18343580772126896718", "20567600 347 18260267455837671418", "21065198 57 18339926991945491861", "21197605 99 18197503037152042639", "21421861 104 17539695703526071152", "21673915 165 18411701023509574405", "21796203 349 17257973323292518331", "22393880 68 18340775827437090006", "23558518 356 18194112152477229030", "23559900 14 18340198605614039393", "338550 245 18336829796396069668", "350125 39 18411702123074508388", "4214541 1 18411983538043119469", "463206 1 17975707086195915795", "5104073 3 18344144791189519464", "5486654 2 18194968675729288861", "59755656 215 18337108952164696181", "6433294 58 18266459798177677543", "7097593 13 18193559952510652741", "9709674 26 18411426085631298309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51507, 10, -2 }, { 1147, 10, -2 }, { 604, 10, -2 }, { 74, 10, -2 }, { 582, 10, -2 }, { 385, 10, -2 }, { 11, 10, -2 }, { -226, 10, -2 }, { 8, 10, -2 }, { -188, 10, -2 }, { 89, 10, -2 }, { -19, 10, -2 }, { 44, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1072684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 295, 10, 0 } } } } }, 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, 39, 66, 27, 54, 45, 58, 74, 26, 64, 5, 14, 19, 50, 70, 72, 17, 16, 73, 44, 68, 46, 21, 60, 28, 63, 69, 10, 51, 47, 56, 36, 15, 59, 52, 71, 13, 22, 23, 62, 25, 53, 43, 30, 33, 61, 34, 41, 32, 42, 11, 24, 6, 20, 57, 18, 67, 2, 12, 55, 65, 48, 4, 29, 35, 38, 37, 31, 7, 40, 3, 49, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.18", "10 -0.52", "11 -0.66", "12 -0.49", "13 -0.46", "14 0.91", "15 -0.12", "16 0.03", "17 0.42", "18 0.65", "19 0.56", "2 1.51", "20 0.39", "21 0.1", "22 0.06", "23 0.5", "24 -0.15", "25 0.18", "26 0.13", "27 -0.15", "28 -0.15", "3 -0.55", "34 0.4", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.57", "40 0.5", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 11 12 18 cation", "4 2 6 7 8 anion", "6 11 15 16 18 19 20 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 5 } } }