PC-Compounds ::= { { id { id cid 52660071 }, 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 }, element { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 7, 13, 34, 9, 12, 35, 9, 14, 15, 18, 39, 7, 8, 10, 27, 9, 28, 11, 29, 30, 31, 32, 33, 36, 37, 38, 14, 17, 15, 20, 16, 19, 40, 21, 41, 19, 23, 24, 22, 42, 22, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 28, parity clockwise, 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, 47, 48 }, conformers { { x { { 489, 10, -3 }, { 91, 10, -3 }, { -33807, 10, -4 }, { -23216, 10, -4 }, { 31015, 10, -4 }, { -15797, 10, -4 }, { -12448, 10, -4 }, { -5274, 10, -4 }, { -2302, 10, -3 }, { -17705, 10, -4 }, { -3345, 10, -4 }, { -41475, 10, -4 }, { 8522, 10, -4 }, { -34654, 10, -4 }, { 22138, 10, -4 }, { 28154, 10, -4 }, { -53427, 10, -4 }, { 42742, 10, -4 }, { 41201, 10, -4 }, { -39925, 10, -4 }, { -5853, 10, -3 }, { -51915, 10, -4 }, { 54475, 10, -4 }, { 51879, 10, -4 }, { 64934, 10, -4 }, { 63677, 10, -4 }, { -25394, 10, -4 }, { -12598, 10, -4 }, { -8427, 10, -4 }, { 4396, 10, -4 }, { -8652, 10, -4 }, { -20133, 10, -4 }, { -25952, 10, -4 }, { 4407, 10, -4 }, { -35811, 10, -4 }, { -12902, 10, -4 }, { 3205, 10, -4 }, { 1321, 10, -4 }, { 29242, 10, -4 }, { 23875, 10, -4 }, { -58542, 10, -4 }, { -3486, 10, -3 }, { -67823, 10, -4 }, { -56129, 10, -4 }, { 55462, 10, -4 }, { 51035, 10, -4 }, { 74187, 10, -4 }, { 71948, 10, -4 } }, y { { -1979, 10, -4 }, { -10526, 10, -4 }, { -399, 10, -3 }, { 5023, 10, -4 }, { 6451, 10, -4 }, { -28322, 10, -4 }, { -15407, 10, -4 }, { -39503, 10, -4 }, { -4589, 10, -4 }, { -25772, 10, -4 }, { -43889, 10, -4 }, { 6721, 10, -4 }, { -4142, 10, -4 }, { 12182, 10, -4 }, { 35, 10, -4 }, { -1624, 10, -4 }, { 11943, 10, -4 }, { 8998, 10, -4 }, { 4003, 10, -4 }, { 2353, 10, -3 }, { 23238, 10, -4 }, { 28944, 10, -4 }, { 15278, 10, -4 }, { 5331, 10, -4 }, { 16477, 10, -4 }, { 11588, 10, -4 }, { -32153, 10, -4 }, { -18156, 10, -4 }, { -48287, 10, -4 }, { -36413, 10, -4 }, { -21659, 10, -4 }, { -35098, 10, -4 }, { -18833, 10, -4 }, { -11397, 10, -4 }, { -10313, 10, -4 }, { -46594, 10, -4 }, { -52653, 10, -4 }, { -36039, 10, -4 }, { 8965, 10, -4 }, { -634, 10, -3 }, { 7497, 10, -4 }, { 28037, 10, -4 }, { 27652, 10, -4 }, { 37721, 10, -4 }, { 19089, 10, -4 }, { 1565, 10, -4 }, { 21303, 10, -4 }, { 12638, 10, -4 } }, z { { -20587, 10, -4 }, { 596, 10, -4 }, { -893, 10, -3 }, { 8407, 10, -4 }, { -13045, 10, -4 }, { 594, 10, -3 }, { -2054, 10, -4 }, { 4107, 10, -4 }, { -552, 10, -4 }, { 20976, 10, -4 }, { -1034, 10, -3 }, { -5124, 10, -4 }, { -9055, 10, -4 }, { 5714, 10, -4 }, { -483, 10, -3 }, { 7432, 10, -4 }, { -10081, 10, -4 }, { -6299, 10, -4 }, { 6651, 10, -4 }, { 1211, 10, -3 }, { -3594, 10, -4 }, { 7306, 10, -4 }, { -10625, 10, -4 }, { 15748, 10, -4 }, { -143, 10, -3 }, { 11559, 10, -4 }, { 2188, 10, -4 }, { -12693, 10, -4 }, { 9883, 10, -4 }, { 8256, 10, -4 }, { 25552, 10, -4 }, { 2619, 10, -3 }, { 22858, 10, -4 }, { 10073, 10, -4 }, { -16566, 10, -4 }, { -14937, 10, -4 }, { -10745, 10, -4 }, { -16358, 10, -4 }, { -22673, 10, -4 }, { 16172, 10, -4 }, { -18542, 10, -4 }, { 20586, 10, -4 }, { -711, 10, -3 }, { 1214, 10, -3 }, { -20733, 10, -4 }, { 25902, 10, -4 }, { -4471, 10, -4 }, { 18531, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323876700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427236, 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 { 61095, 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 { "10042902 136 7925329832483952449", "10319688 77 16977851218494258374", "105312 117 18412547630098651902", "10692045 39 18189613839480301378", "11049842 53 18116460110012476254", "11763715 3 17328032473574602030", "12107183 9 18261945246874514714", "12596602 18 17458630020605914504", "12616971 3 16443342122574783092", "12633257 1 18113333137391811132", "12788726 201 18120083133653894779", "13540713 4 18267609972892381711", "13583140 156 17702947088583180106", "14068700 675 17903068172930291255", "14251764 30 8718820998686843465", "15163728 17 18342745078696114771", "15238133 3 18410853274813267240", "16994733 274 17489031453591212481", "17844677 252 18195251255298318096", "20511986 3 17822559612467647888", "20554085 129 18269819974531813161", "20775438 99 10084204369582645085", "21033648 29 18343029899504830232", "21304303 282 18270948133687107367", "21401589 2 18271257057762045297", "22950370 63 9151164372633700637", "23522609 53 17604445110621671124", "23559900 14 18341068332586474134", "23569917 315 18408321069069528923", "23929065 36 18055615463849679643", "283562 15 18337110176826831499", "2838139 119 17846207826436569120", "351380 3 9871744698043220677", "474 4 18264490590238019243", "4938544 92 18268144435117986488", "58260988 114 16153995780016274315", "59755656 520 18411129234397602110", "6058803 2 17752764899670258102", "6371380 46 18266750095492552918", "67856867 119 18053097329504420835", "7288768 16 18333453123415643219", "77188 2 17186718862569805759", "9981440 41 18412267233433383651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50927, 10, -2 }, { 1499, 10, -2 }, { 4, 10, 0 }, { 151, 10, -2 }, { 1147, 10, -2 }, { 518, 10, -2 }, { -15, 10, -2 }, { -1753, 10, -2 }, { -124, 10, -2 }, { -441, 10, -2 }, { -42, 10, -2 }, { 39, 10, -2 }, { 23, 10, -2 }, { -19, 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 { 1114383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 7, 54, 15, 48, 13, 46, 30, 41, 16, 27, 23, 45, 19, 53, 42, 3, 6, 10, 51, 47, 50, 36, 29, 21, 26, 39, 52, 4, 11, 37, 25, 18, 31, 49, 33, 40, 35, 38, 8, 24, 14, 22, 44, 34, 20, 12, 5, 43, 2, 17, 28, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "12 -0.15", "13 0.71", "14 0.23", "15 -0.24", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.03", "34 0.37", "35 0.27", "39 0.27", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.03", "7 0.48", "9 0.01" } }, { 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 { 6, 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 { "12", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 donor", "1 3 donor", "1 5 cation", "1 5 donor", "3 3 4 9 cation", "5 3 4 9 12 14 rings", "5 5 15 16 18 19 rings", "6 12 14 17 20 21 22 rings", "6 18 19 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }