PC-Compounds ::= { { id { id cid 55943584 }, 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, 52, 53, 54, 55, 56, 57 }, element { s, s, f, o, o, o, o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 5, 6, 9, 17, 20, 26, 29, 16, 23, 32, 31, 33, 12, 36, 16, 20, 43, 20, 24, 13, 16, 34, 14, 15, 35, 37, 38, 39, 40, 41, 42, 18, 19, 21, 44, 22, 45, 23, 46, 23, 47, 25, 26, 27, 28, 48, 29, 49, 30, 50, 31, 31, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 34, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -46637, 10, -4 }, { 269, 10, -3 }, { 44971, 10, -4 }, { -16683, 10, -4 }, { -54265, 10, -4 }, { -51369, 10, -4 }, { 7777, 10, -4 }, { 68331, 10, -4 }, { -43551, 10, -4 }, { -15687, 10, -4 }, { 7879, 10, -4 }, { -37095, 10, -4 }, { -41478, 10, -4 }, { -56553, 10, -4 }, { -36926, 10, -4 }, { -2201, 10, -3 }, { -30378, 10, -4 }, { -22721, 10, -4 }, { -25212, 10, -4 }, { -1851, 10, -4 }, { -9898, 10, -4 }, { -12387, 10, -4 }, { -4731, 10, -4 }, { 19859, 10, -4 }, { 32307, 10, -4 }, { 1906, 10, -3 }, { 3263, 10, -3 }, { 44088, 10, -4 }, { 44732, 10, -4 }, { 56189, 10, -4 }, { 56512, 10, -4 }, { 12428, 10, -4 }, { 7998, 10, -3 }, { -40253, 10, -4 }, { -36449, 10, -4 }, { -42065, 10, -4 }, { -62261, 10, -4 }, { -59906, 10, -4 }, { -59022, 10, -4 }, { -41342, 10, -4 }, { -26042, 10, -4 }, { -39969, 10, -4 }, { -21345, 10, -4 }, { -26511, 10, -4 }, { -31022, 10, -4 }, { -3969, 10, -4 }, { -9004, 10, -4 }, { 26845, 10, -4 }, { 2359, 10, -3 }, { 44207, 10, -4 }, { 6495, 10, -3 }, { 6344, 10, -4 }, { 13166, 10, -4 }, { 22563, 10, -4 }, { 88456, 10, -4 }, { 79356, 10, -4 }, { 82058, 10, -4 } }, y { { -11617, 10, -4 }, { 16821, 10, -4 }, { -12445, 10, -4 }, { 898, 10, -3 }, { -11019, 10, -4 }, { -19626, 10, -4 }, { -30825, 10, -4 }, { -738, 10, -4 }, { 4163, 10, -4 }, { 14314, 10, -4 }, { 10393, 10, -4 }, { 13992, 10, -4 }, { 28438, 10, -4 }, { 30751, 10, -4 }, { 32702, 10, -4 }, { 12105, 10, -4 }, { -17336, 10, -4 }, { -23781, 10, -4 }, { -15422, 10, -4 }, { 13454, 10, -4 }, { -28314, 10, -4 }, { -1995, 10, -3 }, { -26397, 10, -4 }, { 10705, 10, -4 }, { 7765, 10, -4 }, { 13987, 10, -4 }, { -1084, 10, -4 }, { 13759, 10, -4 }, { -394, 10, -3 }, { 10904, 10, -4 }, { 2055, 10, -4 }, { -28544, 10, -4 }, { 575, 10, -3 }, { 1181, 10, -3 }, { 35081, 10, -4 }, { 5545, 10, -4 }, { 2492, 10, -3 }, { 27881, 10, -4 }, { 4132, 10, -3 }, { 26505, 10, -4 }, { 32411, 10, -4 }, { 43051, 10, -4 }, { 16915, 10, -4 }, { -25308, 10, -4 }, { -10463, 10, -4 }, { -33307, 10, -4 }, { -18156, 10, -4 }, { 14769, 10, -4 }, { -5923, 10, -4 }, { 20839, 10, -4 }, { 15936, 10, -4 }, { -33911, 10, -4 }, { -1786, 10, -3 }, { -3264, 10, -3 }, { 2378, 10, -4 }, { 16624, 10, -4 }, { 2778, 10, -4 } }, z { { 5151, 10, -4 }, { -28396, 10, -4 }, { 2318, 10, -3 }, { 13471, 10, -4 }, { -7171, 10, -4 }, { 16278, 10, -4 }, { -8007, 10, -4 }, { 14516, 10, -4 }, { 10654, 10, -4 }, { -9349, 10, -4 }, { -3902, 10, -4 }, { 1672, 10, -4 }, { 4836, 10, -4 }, { 3336, 10, -4 }, { 18826, 10, -4 }, { 2859, 10, -4 }, { 1221, 10, -4 }, { 10936, 10, -4 }, { -11594, 10, -4 }, { -12194, 10, -4 }, { 7837, 10, -4 }, { -14693, 10, -4 }, { -4978, 10, -4 }, { -10767, 10, -4 }, { -4274, 10, -4 }, { -24138, 10, -4 }, { 6503, 10, -4 }, { -8731, 10, -4 }, { 12824, 10, -4 }, { -2408, 10, -4 }, { 8368, 10, -4 }, { -21302, 10, -4 }, { 9436, 10, -4 }, { -8608, 10, -4 }, { -2324, 10, -4 }, { 20722, 10, -4 }, { 10637, 10, -4 }, { -6684, 10, -4 }, { 4797, 10, -4 }, { 2669, 10, -3 }, { 19861, 10, -4 }, { 20783, 10, -4 }, { -17388, 10, -4 }, { 21, 10, -1 }, { -19319, 10, -4 }, { 15451, 10, -4 }, { -2484, 10, -3 }, { -316, 10, -2 }, { 10125, 10, -4 }, { -16978, 10, -4 }, { -6355, 10, -4 }, { -2866, 10, -3 }, { -23549, 10, -4 }, { -21926, 10, -4 }, { 15493, 10, -4 }, { 10587, 10, -4 }, { -9, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355A1A000000001" }, { 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 { 791144, 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 { 55841, 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 { "10305334 12 17967530160191502587", "10939801 23 18119537776202444180", "11513181 2 18131072584806391055", "11578080 2 17631461068660973115", "12422481 6 18262518074619544522", "12522641 33 17680686148650539109", "12633257 1 17773879881729631274", "12788726 201 18123214521684646357", "12838863 1 18265606762134270071", "13140716 1 17907593767422287591", "13642711 20 16773783784423543763", "14068700 675 18270388529792342477", "14466204 15 18272091608061567000", "14840074 17 17822014216140017260", "15064986 96 18129662981367475862", "16110190 28 18186801392258419268", "16112460 7 18188211022105655236", "16994733 274 16271088099772175857", "20511986 3 18187637029432723944", "20554085 129 18058722482489981161", "21033648 29 17418106390003628853", "23559900 14 17986132737281493140", "469060 322 18126876939266602441", "513202 73 16951395530236649772", "5171179 24 17402051098208561829", "5265222 85 18199474427747022348", "7064713 232 18410573959603453284", "9981440 41 18411989057112992507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63526, 10, -2 }, { 1464, 10, -2 }, { 378, 10, -2 }, { 214, 10, -2 }, { 1877, 10, -2 }, { 78, 10, -2 }, { 78, 10, -2 }, { -528, 10, -2 }, { -896, 10, -2 }, { -534, 10, -2 }, { 1, 10, -1 }, { 106, 10, -2 }, { -21, 10, -2 }, { -125, 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 { 1328045, 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 { 3645, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 191, 75, 119, 133, 210, 185, 203, 143, 166, 222, 146, 107, 208, 168, 97, 40, 80, 216, 106, 124, 195, 68, 100, 132, 221, 194, 167, 190, 96, 200, 171, 211, 140, 86, 213, 196, 28, 165, 218, 127, 176, 77, 212, 139, 104, 174, 175, 130, 9, 193, 72, 220, 170, 141, 155, 109, 162, 17, 205, 134, 223, 163, 112, 53, 186, 217, 105, 178, 15, 224, 154, 153, 152, 206, 34, 78, 41, 149, 209, 24, 27, 16, 48, 103, 93, 126, 65, 207, 117, 151, 182, 214, 160, 150, 39, 82, 135, 49, 145, 14, 197, 156, 181, 2, 157, 92, 116, 102, 147, 47, 198, 187, 62, 33, 25, 225, 172, 85, 201, 12, 114, 161, 20, 128, 29, 122, 43, 137, 5, 83, 169, 227, 73, 54, 204, 81, 35, 45, 202, 101, 13, 46, 88, 110, 98, 57, 199, 3, 159, 51, 113, 177, 164, 31, 136, 84, 108, 6, 180, 32, 21, 52, 44, 148, 183, 226, 215, 66, 219, 179, 74, 38, 95, 60, 188, 59, 19, 11, 64, 192, 118, 26, 56, 69, 138, 158, 22, 121, 36, 55, 71, 91, 173, 50, 58, 125, 99, 94, 111, 30, 142, 10, 61, 79, 120, 189, 89, 144, 63, 129, 123, 184, 70, 115, 90, 87, 42, 18, 131, 76, 8, 7, 4, 37, 23 } } } } }, 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 { "40", "1 1.45", "10 -0.49", "11 -0.57", "12 0.42", "16 0.57", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 0.08", "24 0.17", "25 0.05", "26 -0.11", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.19", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "36 0.42", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.65", "7 -0.36", "8 -0.36", "9 -0.91" } }, { 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 { 1, 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 { "11", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 13 14 15 hydrophobe", "5 2 11 20 24 26 rings", "6 17 18 19 21 22 23 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }