PC-Compound ::= { id { id cid 6020846 }, 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 }, element { o, o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 10, 21, 12, 19, 29, 18, 8, 12, 34, 14, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 13, 15, 35, 14, 16, 36, 17, 16, 37, 38, 19, 40, 20, 22, 23, 24, 41, 42, 43, 25, 44, 26, 45, 27, 46, 29, 49, 28, 47, 28, 48, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 12, right 17, rtop 40, rbottom 19, 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 }, conformers { { x { { -5386, 10, -4 }, { 18807, 10, -4 }, { 42331, 10, -4 }, { -9267, 10, -4 }, { 15213, 10, -4 }, { 1841, 10, -4 }, { 8524, 10, -4 }, { 16834, 10, -4 }, { -6302, 10, -4 }, { -12539, 10, -4 }, { -13781, 10, -4 }, { 16355, 10, -4 }, { -26255, 10, -4 }, { 14479, 10, -4 }, { -27496, 10, -4 }, { -33732, 10, -4 }, { 25474, 10, -4 }, { -9303, 10, -4 }, { 3862, 10, -3 }, { -22229, 10, -4 }, { -12566, 10, -4 }, { 49089, 10, -4 }, { -32691, 10, -4 }, { -23903, 10, -4 }, { 59929, 10, -4 }, { -44824, 10, -4 }, { -36038, 10, -4 }, { -46498, 10, -4 }, { 55313, 10, -4 }, { 10575, 10, -4 }, { 11737, 10, -4 }, { 27473, 10, -4 }, { 14243, 10, -4 }, { 13923, 10, -4 }, { -9042, 10, -4 }, { -31774, 10, -4 }, { -33317, 10, -4 }, { -4441, 10, -3 }, { 1008, 10, -4 }, { 24396, 10, -4 }, { -16863, 10, -4 }, { -20048, 10, -4 }, { -5325, 10, -4 }, { 49012, 10, -4 }, { -31567, 10, -4 }, { -16158, 10, -4 }, { -52969, 10, -4 }, { -37376, 10, -4 }, { 69863, 10, -4 }, { -55952, 10, -4 }, { 5977, 10, -3 } }, y { { 1827, 10, -3 }, { -896, 10, -4 }, { -6011, 10, -4 }, { -2395, 10, -4 }, { 10502, 10, -4 }, { -18776, 10, -4 }, { 34214, 10, -4 }, { 23802, 10, -4 }, { 3148, 10, -3 }, { 23635, 10, -4 }, { 36897, 10, -4 }, { -886, 10, -4 }, { 21206, 10, -4 }, { -13655, 10, -4 }, { 34468, 10, -4 }, { 26624, 10, -4 }, { -1924, 10, -3 }, { -12792, 10, -4 }, { -13755, 10, -4 }, { -19706, 10, -4 }, { 10381, 10, -4 }, { -15301, 10, -4 }, { -18365, 10, -4 }, { -27534, 10, -4 }, { -8039, 10, -4 }, { -24853, 10, -4 }, { -3402, 10, -3 }, { -32679, 10, -4 }, { -2575, 10, -4 }, { 44139, 10, -4 }, { 348, 10, -2 }, { 26289, 10, -4 }, { 2371, 10, -3 }, { 9526, 10, -4 }, { 43005, 10, -4 }, { 15201, 10, -4 }, { 38674, 10, -4 }, { 24726, 10, -4 }, { -2758, 10, -3 }, { -28273, 10, -4 }, { 1436, 10, -4 }, { 16316, 10, -4 }, { 6916, 10, -4 }, { -20937, 10, -4 }, { -12339, 10, -4 }, { -28571, 10, -4 }, { -23813, 10, -4 }, { -40049, 10, -4 }, { -6926, 10, -4 }, { -37715, 10, -4 }, { 3669, 10, -4 } }, z { { -20385, 10, -4 }, { 20823, 10, -4 }, { 7428, 10, -4 }, { 12265, 10, -4 }, { 987, 10, -4 }, { 56, 10, -4 }, { -1056, 10, -4 }, { 64, 10, -2 }, { -402, 10, -4 }, { -10104, 10, -4 }, { 10053, 10, -4 }, { 8778, 10, -4 }, { -9348, 10, -4 }, { 1137, 10, -4 }, { 10805, 10, -4 }, { 1106, 10, -4 }, { -4249, 10, -4 }, { 5719, 10, -4 }, { -3102, 10, -4 }, { 3276, 10, -4 }, { -2985, 10, -3 }, { -11889, 10, -4 }, { 12405, 10, -4 }, { -8149, 10, -4 }, { -6407, 10, -4 }, { 10112, 10, -4 }, { -10442, 10, -4 }, { -1311, 10, -4 }, { 5342, 10, -4 }, { 3157, 10, -4 }, { -11534, 10, -4 }, { 5615, 10, -4 }, { 17049, 10, -4 }, { -9046, 10, -4 }, { 17691, 10, -4 }, { -16495, 10, -4 }, { 18952, 10, -4 }, { 1712, 10, -4 }, { -4936, 10, -4 }, { -10214, 10, -4 }, { -25215, 10, -4 }, { -35212, 10, -4 }, { -37297, 10, -4 }, { -21116, 10, -4 }, { 21379, 10, -4 }, { -15689, 10, -4 }, { 1722, 10, -3 }, { -19376, 10, -4 }, { -10505, 10, -4 }, { -3106, 10, -4 }, { 12946, 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 "005BDEEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840695, 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 { 45679, 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 { "1100329 8 18410293593240261321", "11014199 57 18196658620769614739", "11578080 2 17845923104807091744", "12156800 1 18051730730597018255", "12160290 23 18119220931895562307", "12788726 201 18192172544872069262", "14713325 29 18340208479638098038", "15420108 30 16540712938957669600", "17357779 13 18263349425495264959", "17492 54 17897431818954996341", "1813 80 18339361988670629530", "19319366 153 17532939281492363699", "20600515 1 17170382172679703345", "20775530 9 18260543480806370665", "21641784 216 18041576809824289334", "21927370 108 17749682851980521002", "22182313 1 18269534170433861184", "23559900 14 18051408767133393571", "244849 19 17488723628720745194", "3380486 145 18266199256792265106", "35225 105 17971455326813712775", "4144715 1 17900545876888914659", "469060 322 17022914410426008063", "56638632 10 16912540150863912848", "70251023 43 18337109089271463835", "7237137 82 18334303058883378430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 96, 10, -1 }, { 544, 10, -2 }, { 165, 10, -2 }, { 1132, 10, -2 }, { 293, 10, -2 }, { -85, 10, -2 }, { -864, 10, -2 }, { 5, 10, -2 }, { -703, 10, -2 }, { -1, 10, -2 }, { -56, 10, -2 }, { 45, 10, -2 }, { 49, 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 { 12152, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 307, 10, 0 } } } } }, 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, 171, 26, 47, 112, 115, 146, 99, 9, 13, 166, 91, 118, 98, 169, 82, 45, 125, 34, 136, 179, 77, 148, 144, 181, 93, 161, 152, 70, 111, 64, 87, 90, 168, 126, 89, 129, 149, 32, 150, 37, 142, 43, 97, 73, 59, 92, 122, 31, 7, 117, 22, 52, 147, 162, 44, 38, 104, 66, 75, 155, 95, 2, 3, 100, 25, 78, 60, 157, 85, 5, 35, 76, 173, 160, 143, 83, 84, 88, 36, 63, 119, 127, 114, 128, 151, 69, 18, 74, 8, 110, 61, 107, 58, 102, 67, 27, 86, 165, 124, 133, 178, 132, 51, 10, 40, 29, 103, 153, 158, 72, 138, 176, 167, 108, 180, 11, 65, 141, 16, 49, 134, 106, 137, 54, 101, 4, 57, 120, 145, 53, 130, 135, 177, 55, 68, 39, 109, 121, 96, 159, 163, 154, 46, 24, 41, 140, 17, 50, 80, 48, 33, 28, 139, 116, 172, 19, 42, 105, 156, 56, 23, 170, 12, 131, 62, 81, 113, 174, 20, 94, 15, 164, 6, 30, 14, 79, 21, 71, 123, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.36", "10 0.08", "11 -0.15", "12 0.62", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.54", "19 0.09", "2 -0.57", "20 0.09", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 19 22 25 29 rings", "6 20 23 24 26 27 28 rings", "6 9 10 11 13 15 16 rings" } } }, count { heavy-atom 29, 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 } }