PC-Compounds ::= { { id { id cid 70702460 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 16, 11, 14, 7, 11, 12, 14, 16, 31, 16, 32, 33, 8, 10, 17, 9, 18, 19, 11, 20, 21, 14, 22, 23, 13, 24, 25, 15, 26, 27, 28, 29, 30 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 17, 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 }, conformers { { x { { 5385, 10, -3 }, { -37159, 10, -4 }, { 17615, 10, -4 }, { -19923, 10, -4 }, { 2861, 10, -3 }, { 45244, 10, -4 }, { -7758, 10, -4 }, { -10343, 10, -4 }, { -19244, 10, -4 }, { 463, 10, -3 }, { -26929, 10, -4 }, { -23732, 10, -4 }, { -26455, 10, -4 }, { 17402, 10, -4 }, { -37857, 10, -4 }, { 42046, 10, -4 }, { -6965, 10, -4 }, { -1267, 10, -4 }, { -15947, 10, -4 }, { -13359, 10, -4 }, { -26018, 10, -4 }, { 5416, 10, -4 }, { 4117, 10, -4 }, { -15688, 10, -4 }, { -32656, 10, -4 }, { -29077, 10, -4 }, { -17468, 10, -4 }, { -35369, 10, -4 }, { -47005, 10, -4 }, { -3996, 10, -3 }, { 26754, 10, -4 }, { 38209, 10, -4 }, { 54894, 10, -4 } }, y { { 3292, 10, -4 }, { 15719, 10, -4 }, { -6235, 10, -4 }, { 485, 10, -4 }, { 1527, 10, -4 }, { -6434, 10, -4 }, { 467, 10, -4 }, { 11748, 10, -4 }, { 21494, 10, -4 }, { 302, 10, -3 }, { 12509, 10, -4 }, { -10813, 10, -4 }, { -2334, 10, -3 }, { -1181, 10, -4 }, { -21497, 10, -4 }, { -76, 10, -3 }, { -9009, 10, -4 }, { 16473, 10, -4 }, { 7824, 10, -4 }, { 28588, 10, -4 }, { 26878, 10, -4 }, { 13573, 10, -4 }, { -279, 10, -3 }, { -12716, 10, -4 }, { -8155, 10, -4 }, { -3149, 10, -3 }, { -26586, 10, -4 }, { -1407, 10, -3 }, { -18292, 10, -4 }, { -3095, 10, -3 }, { 5758, 10, -4 }, { -8947, 10, -4 }, { -8341, 10, -4 } }, z { { -13825, 10, -4 }, { -8742, 10, -4 }, { 13894, 10, -4 }, { -3698, 10, -4 }, { -5329, 10, -4 }, { 9325, 10, -4 }, { 4229, 10, -4 }, { 14164, 10, -4 }, { 6517, 10, -4 }, { -4291, 10, -4 }, { -2878, 10, -4 }, { -11927, 10, -4 }, { -3687, 10, -4 }, { 2712, 10, -4 }, { 6227, 10, -4 }, { -269, 10, -3 }, { 9645, 10, -4 }, { 18037, 10, -4 }, { 22752, 10, -4 }, { 622, 10, -4 }, { 1319, 10, -3 }, { -7171, 10, -4 }, { -1358, 10, -3 }, { -19103, 10, -4 }, { -17705, 10, -4 }, { -1054, 10, -3 }, { 1662, 10, -4 }, { 1387, 10, -3 }, { 1141, 10, -4 }, { 11331, 10, -4 }, { -14394, 10, -4 }, { 16181, 10, -4 }, { 11809, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436D57C00000001" }, { 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 { 223347, 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 { 35561, 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 { "10680689 15 18341341045544680282", "11543360 7 18412550933603527788", "12186901 62 18343588442563388663", "12553582 1 18268137846222208923", "12714826 92 18271807960137236203", "13167823 11 18333448734091013290", "14251758 9 9510922357250480368", "14251764 30 17898581023365463171", "16752209 62 18339624720663163991", "17834072 33 18259990396630315532", "18186145 218 14923948925458420520", "18534176 82 18201434757862607877", "187816 3 17988071202425676645", "19026448 5 18113898252245749350", "19433438 15 17894910694473794516", "200 152 17530968029021560723", "20279233 1 16917060045411833406", "20325693 3 18273220780717437853", "20645476 183 18335975360208419797", "20645477 56 18341898433204743117", "20645477 70 15267058096032457532", "20871999 31 18410851075409657975", "21061003 4 17060058202551247411", "21339142 51 18272085002692029069", "2297311 6 18201453509441902598", "23402539 116 18186520999760991540", "23557571 272 18060154132164233140", "23559900 14 18131343091000044552", "238078 22 18117003397072800715", "2748010 2 17985803038670425705", "3312278 4 18413103952996559171", "4175511 318 18339073796522953517", "4921388 177 18342469126952232558", "58051976 100 18411419492772031710", "6049 1 17489299824005127904", "633830 44 12967136038427906756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30644, 10, -2 }, { 946, 10, -2 }, { 203, 10, -2 }, { 126, 10, -2 }, { 1313, 10, -2 }, { 2, 10, -1 }, { -8, 10, -2 }, { 197, 10, -2 }, { 231, 10, -2 }, { -354, 10, -2 }, { -15, 10, -2 }, { 4, 10, -1 }, { -3, 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 { 59853, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 121, 18, 160, 146, 94, 196, 102, 76, 171, 72, 7, 40, 144, 122, 56, 177, 176, 162, 143, 58, 205, 57, 60, 83, 33, 138, 84, 32, 158, 81, 109, 156, 168, 152, 127, 131, 30, 82, 135, 66, 209, 103, 24, 148, 63, 210, 142, 180, 200, 105, 198, 91, 163, 115, 62, 38, 202, 203, 107, 212, 5, 123, 49, 190, 89, 159, 55, 2, 118, 71, 108, 74, 204, 208, 140, 201, 87, 129, 153, 137, 110, 78, 50, 211, 21, 120, 185, 114, 170, 183, 134, 136, 106, 147, 13, 188, 28, 25, 19, 213, 26, 130, 145, 52, 97, 175, 193, 191, 73, 75, 64, 70, 79, 31, 8, 184, 172, 139, 132, 37, 51, 101, 96, 161, 85, 154, 104, 151, 44, 23, 124, 167, 113, 93, 112, 36, 14, 116, 27, 179, 125, 59, 194, 181, 90, 169, 17, 187, 141, 128, 133, 119, 178, 42, 98, 47, 65, 174, 186, 53, 45, 195, 99, 54, 207, 15, 22, 164, 46, 61, 197, 157, 155, 149, 6, 100, 206, 117, 86, 80, 173, 48, 111, 126, 16, 165, 43, 192, 12, 41, 189, 95, 39, 199, 88, 68, 182, 9, 77, 10, 3, 150, 4, 20, 166, 92, 11, 29, 69, 34, 67, 35 } } } } }, 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 { "16", "1 -0.38", "10 0.06", "11 0.57", "12 0.3", "14 0.57", "16 0.5", "2 -0.57", "3 -0.57", "31 0.37", "32 0.37", "33 0.37", "4 -0.66", "5 -0.49", "6 -0.8", "7 0.3", "9 0.06" } }, { 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 { 68, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "5 4 7 8 9 11 rings" } } }, count { heavy-atom 16, 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 10 } } }