PC-Compounds ::= { { id { id cid 70735705 }, 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 }, element { cl, o, o, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 13, 17, 8, 9, 13, 7, 12, 14, 15, 17, 18, 13, 16, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 32, 15, 33, 34, 17, 35, 36, 37, 38, 39, 40, 41, 19, 20, 21, 22, 42, 23, 43, 23, 44, 45 }, order { single, 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 16, below 24, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 27928, 10, -4 }, { -30348, 10, -4 }, { 10685, 10, -4 }, { -39167, 10, -4 }, { -8545, 10, -4 }, { 18356, 10, -4 }, { -22509, 10, -4 }, { -47907, 10, -4 }, { -40417, 10, -4 }, { -5719, 10, -3 }, { -48433, 10, -4 }, { 405, 10, -4 }, { -30987, 10, -4 }, { -5751, 10, -4 }, { 14604, 10, -4 }, { -25652, 10, -4 }, { 8539, 10, -4 }, { 32436, 10, -4 }, { 37799, 10, -4 }, { 407, 10, -2 }, { 51428, 10, -4 }, { 5433, 10, -3 }, { 59695, 10, -4 }, { -24394, 10, -4 }, { -41627, 10, -4 }, { -53213, 10, -4 }, { -45808, 10, -4 }, { -3067, 10, -3 }, { -65731, 10, -4 }, { -61014, 10, -4 }, { -41713, 10, -4 }, { -54194, 10, -4 }, { -1525, 10, -4 }, { -346, 10, -4 }, { -7258, 10, -4 }, { -12005, 10, -4 }, { 21639, 10, -4 }, { 15676, 10, -4 }, { -2164, 10, -3 }, { -21877, 10, -4 }, { -36503, 10, -4 }, { 36742, 10, -4 }, { 55767, 10, -4 }, { 60762, 10, -4 }, { 70306, 10, -4 } }, y { { -23255, 10, -4 }, { 13291, 10, -4 }, { -13662, 10, -4 }, { -229, 10, -3 }, { 11922, 10, -4 }, { 3674, 10, -4 }, { 13794, 10, -4 }, { -8712, 10, -4 }, { -8559, 10, -4 }, { -17369, 10, -4 }, { -21236, 10, -4 }, { 17086, 10, -4 }, { 8351, 10, -4 }, { -2261, 10, -4 }, { 1664, 10, -3 }, { 28452, 10, -4 }, { -4502, 10, -4 }, { 689, 10, -4 }, { -11309, 10, -4 }, { 10104, 10, -4 }, { -13892, 10, -4 }, { 7521, 10, -4 }, { -4477, 10, -4 }, { 878, 10, -3 }, { -14776, 10, -4 }, { -1264, 10, -4 }, { -165, 10, -3 }, { -10932, 10, -4 }, { -11441, 10, -4 }, { -26007, 10, -4 }, { -2941, 10, -3 }, { -24443, 10, -4 }, { 27549, 10, -4 }, { 11249, 10, -4 }, { -8193, 10, -4 }, { -6528, 10, -4 }, { 19113, 10, -4 }, { 24149, 10, -4 }, { 34797, 10, -4 }, { 32142, 10, -4 }, { 30058, 10, -4 }, { 19467, 10, -4 }, { -23194, 10, -4 }, { 14837, 10, -4 }, { -6491, 10, -4 } }, z { { -12019, 10, -4 }, { 16638, 10, -4 }, { 12791, 10, -4 }, { 2036, 10, -4 }, { -1893, 10, -4 }, { -1036, 10, -4 }, { -5847, 10, -4 }, { 11746, 10, -4 }, { -11085, 10, -4 }, { 3367, 10, -4 }, { -8484, 10, -4 }, { -12201, 10, -4 }, { 5368, 10, -4 }, { 193, 10, -4 }, { -6801, 10, -4 }, { -8075, 10, -4 }, { 4803, 10, -4 }, { 289, 10, -4 }, { -4382, 10, -4 }, { 6422, 10, -4 }, { -2923, 10, -4 }, { 7884, 10, -4 }, { 3211, 10, -4 }, { -15359, 10, -4 }, { 18366, 10, -4 }, { 1775, 10, -3 }, { -17654, 10, -4 }, { -15412, 10, -4 }, { -121, 10, -4 }, { 8871, 10, -4 }, { -56, 10, -2 }, { -17205, 10, -4 }, { -14746, 10, -4 }, { -21472, 10, -4 }, { -8915, 10, -4 }, { 8112, 10, -4 }, { -14842, 10, -4 }, { 113, 10, -3 }, { -81, 10, -4 }, { -17665, 10, -4 }, { -8201, 10, -4 }, { 10258, 10, -4 }, { -6505, 10, -4 }, { 12686, 10, -4 }, { 4357, 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 "0437575900000002" }, { 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 { 79172, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "11552529 35 17846774096826529847", "11806522 49 18334011709202087893", "12107183 9 17268084449443301474", "12166972 35 16660365912859383295", "12236239 1 18341615945010869905", "12596602 18 16917353649133984818", "12623949 98 17988375796684081646", "12633257 1 15482389863272604983", "12892183 10 17846781771754019112", "13583140 156 16988273188454686465", "13782708 43 18338517435661605370", "13862211 1 18040429997521423146", "13911882 115 18201447981961911150", "14251732 16 18272367620367040706", "14341114 176 17846787303502838121", "14787075 74 18337391638359087960", "14849402 71 17702096075184175920", "15183329 4 11602810298760003554", "15415430 10 18408041823105868061", "15880784 105 18342741814425771344", "17349148 13 17095246903803524728", "17844677 252 18131357392772090136", "17857418 61 18412262852318412319", "1813 80 18113627776084276437", "18222031 100 17458343052829800772", "18785283 64 18057028315491970552", "193927 3 18187656824888868527", "19489759 90 15864062170174238245", "200 152 18113613513046511869", "20028762 73 18410292553341555254", "21267235 1 18334019405746532994", "21673915 165 18343300379175781526", "22393880 68 18040703749999242453", "23402539 116 18040714749072877149", "23522609 53 18121814701923321412", "23559900 14 18339348743487295817", "2838139 119 11242239767294572543", "4325135 7 18343301496199171942", "4340502 62 17417811764548902582", "5104073 3 18271519789554282234", "5924683 9 18413388722598418049", "6913067 236 17095512998850534222", "7495541 125 17417806288032668176", "7970288 3 18337109089915301407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44852, 10, -2 }, { 136, 10, -1 }, { 245, 10, -2 }, { 12, 10, -1 }, { 174, 10, -2 }, { 31, 10, -2 }, { 7, 10, -2 }, { -641, 10, -2 }, { 2, 10, 0 }, { -153, 10, -2 }, { -8, 10, -1 }, { -57, 10, -2 }, { 0, 10, 0 }, { 56, 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 { 938333, 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 { 2547, 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 { 2, 88, 53, 28, 108, 134, 96, 75, 19, 38, 86, 129, 130, 29, 89, 65, 124, 80, 125, 77, 93, 107, 106, 27, 133, 94, 122, 51, 49, 43, 117, 61, 46, 41, 102, 112, 91, 111, 98, 26, 31, 68, 70, 4, 56, 99, 44, 120, 67, 20, 101, 115, 23, 84, 14, 82, 57, 114, 1, 10, 118, 25, 3, 69, 121, 100, 131, 50, 64, 128, 103, 104, 72, 83, 85, 81, 39, 33, 73, 116, 127, 109, 21, 119, 123, 5, 42, 92, 60, 62, 22, 34, 37, 74, 132, 32, 71, 58, 78, 105, 47, 97, 90, 9, 87, 7, 55, 113, 59, 17, 95, 52, 40, 13, 79, 15, 11, 54, 76, 18, 45, 30, 8, 12, 110, 35, 48, 126, 16, 63, 6, 66, 24, 36 } } } } }, 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 { "24", "1 -0.18", "12 0.27", "13 0.57", "14 0.33", "15 0.3", "17 0.57", "18 0.12", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "4 -0.66", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.81", "6 -0.48", "7 0.33", "8 0.3", "9 0.3" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "5 4 8 9 10 11 rings", "6 18 19 20 21 22 23 rings", "6 5 6 12 14 15 17 rings" } } }, count { heavy-atom 23, 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 2 } } }