PC-Compounds ::= { { id { id cid 50904124 }, 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, 58, 59, 60, 61 }, element { s, s, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 3, 4, 9, 17, 17, 20, 16, 26, 31, 27, 31, 32, 35, 14, 15, 16, 18, 45, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 19, 21, 46, 47, 22, 48, 22, 23, 24, 25, 49, 29, 30, 26, 50, 28, 51, 27, 28, 52, 32, 53, 33, 54, 55, 56, 34, 34, 57, 58, 59, 60, 61 }, order { double, double, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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, 58, 59, 60, 61 }, conformers { { x { { -27555, 10, -4 }, { 1317, 10, -4 }, { -23945, 10, -4 }, { -34861, 10, -4 }, { -34111, 10, -4 }, { 22168, 10, -4 }, { 31336, 10, -4 }, { 4756, 10, -3 }, { -35738, 10, -4 }, { -31622, 10, -4 }, { -45489, 10, -4 }, { -38208, 10, -4 }, { -51353, 10, -4 }, { -28572, 10, -4 }, { -41286, 10, -4 }, { -36474, 10, -4 }, { -12792, 10, -4 }, { -2291, 10, -3 }, { -10144, 10, -4 }, { 1102, 10, -3 }, { -8419, 10, -4 }, { 3651, 10, -4 }, { 25164, 10, -4 }, { -376, 10, -4 }, { -3069, 10, -4 }, { 12878, 10, -4 }, { 18113, 10, -4 }, { 10386, 10, -4 }, { 29584, 10, -4 }, { 34412, 10, -4 }, { 33838, 10, -4 }, { 43251, 10, -4 }, { 48079, 10, -4 }, { 52499, 10, -4 }, { 61668, 10, -4 }, { -5376, 10, -3 }, { -328, 10, -2 }, { -45801, 10, -4 }, { -59859, 10, -4 }, { -55375, 10, -4 }, { -20165, 10, -4 }, { -24687, 10, -4 }, { -46525, 10, -4 }, { -33291, 10, -4 }, { -34611, 10, -4 }, { -25541, 10, -4 }, { -24907, 10, -4 }, { -17648, 10, -4 }, { 787, 10, -3 }, { -4329, 10, -4 }, { -935, 10, -3 }, { 14552, 10, -4 }, { 22519, 10, -4 }, { 31158, 10, -4 }, { 37443, 10, -4 }, { 41655, 10, -4 }, { 55272, 10, -4 }, { 63248, 10, -4 }, { 63297, 10, -4 }, { 66256, 10, -4 }, { 66406, 10, -4 } }, y { { 33028, 10, -4 }, { 2834, 10, -3 }, { 37583, 10, -4 }, { 41575, 10, -4 }, { -16064, 10, -4 }, { -29172, 10, -4 }, { -25623, 10, -4 }, { 1577, 10, -4 }, { 18021, 10, -4 }, { -28996, 10, -4 }, { -9467, 10, -4 }, { -3807, 10, -4 }, { 1608, 10, -4 }, { 7519, 10, -4 }, { 12673, 10, -4 }, { -18319, 10, -4 }, { 27781, 10, -4 }, { -39107, 10, -4 }, { 23244, 10, -4 }, { 225, 10, -2 }, { -35474, 10, -4 }, { 20184, 10, -4 }, { 2065, 10, -3 }, { -34186, 10, -4 }, { -33405, 10, -4 }, { -30842, 10, -4 }, { -28817, 10, -4 }, { -30024, 10, -4 }, { 11888, 10, -4 }, { 27641, 10, -4 }, { -25863, 10, -4 }, { 10118, 10, -4 }, { 25873, 10, -4 }, { 1711, 10, -3 }, { 253, 10, -4 }, { -15812, 10, -4 }, { -11457, 10, -4 }, { 196, 10, -4 }, { 6052, 10, -4 }, { -2427, 10, -4 }, { 352, 10, -3 }, { 11739, 10, -4 }, { 20587, 10, -4 }, { 886, 10, -3 }, { -30253, 10, -4 }, { -40626, 10, -4 }, { -48501, 10, -4 }, { 22282, 10, -4 }, { 16483, 10, -4 }, { -35736, 10, -4 }, { -34451, 10, -4 }, { -28421, 10, -4 }, { 6269, 10, -4 }, { 34536, 10, -4 }, { -15986, 10, -4 }, { -33264, 10, -4 }, { 31328, 10, -4 }, { 1621, 10, -3 }, { -6922, 10, -4 }, { 9698, 10, -4 }, { -3914, 10, -4 } }, z { { 4575, 10, -4 }, { 6133, 10, -4 }, { 17823, 10, -4 }, { -4528, 10, -4 }, { -15012, 10, -4 }, { -19116, 10, -4 }, { 2886, 10, -4 }, { 17264, 10, -4 }, { 5873, 10, -4 }, { 4185, 10, -4 }, { 4929, 10, -4 }, { 17136, 10, -4 }, { -3844, 10, -4 }, { 13656, 10, -4 }, { -6888, 10, -4 }, { -3172, 10, -4 }, { -3554, 10, -4 }, { -1356, 10, -4 }, { -16288, 10, -4 }, { -6711, 10, -4 }, { 145, 10, -4 }, { -18116, 10, -4 }, { -4488, 10, -4 }, { -11204, 10, -4 }, { 12982, 10, -4 }, { -9313, 10, -4 }, { 3251, 10, -4 }, { 14617, 10, -4 }, { 5427, 10, -4 }, { -12245, 10, -4 }, { -11314, 10, -4 }, { 7584, 10, -4 }, { -10087, 10, -4 }, { -175, 10, -4 }, { 18942, 10, -4 }, { 8397, 10, -4 }, { 22798, 10, -4 }, { 23994, 10, -4 }, { 1498, 10, -4 }, { -13215, 10, -4 }, { 7887, 10, -4 }, { 22982, 10, -4 }, { -12343, 10, -4 }, { -13264, 10, -4 }, { 13806, 10, -4 }, { -11887, 10, -4 }, { 3919, 10, -4 }, { -24023, 10, -4 }, { -27378, 10, -4 }, { -21184, 10, -4 }, { 21796, 10, -4 }, { 24496, 10, -4 }, { 11502, 10, -4 }, { -19999, 10, -4 }, { -14412, 10, -4 }, { -13375, 10, -4 }, { -16127, 10, -4 }, { 966, 10, -4 }, { 27051, 10, -4 }, { 22057, 10, -4 }, { 9989, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3C00000001" }, { 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 { 828285, 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 { 61074, 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 { "10864689 126 17690284811850432486", "10939801 23 18048031072129540152", "11513181 2 18202565055473668734", "12156800 1 17974039368254659470", "12422481 6 18339348730802717938", "12788726 201 18194687196974452060", "12978246 48 18337391638010473619", "13122387 1 16679505859394409255", "13165054 160 18123190096549239913", "1361 2 17473543547797050745", "14117953 113 18335974298776413596", "144659 178 18192725654876502724", "14725015 67 17617661398652643643", "15001296 14 18046344403363192928", "15264996 142 18114472193057788986", "15297060 5 18129393746514101282", "15968369 153 18201716310201659430", "20764821 26 18263642857781993294", "21133410 38 18129949975492297075", "21857420 4 13210247585065835117", "238918 7 18272087219137818502", "24941158 1 16629686129000126670", "3027735 51 18411416228839992685", "338550 245 18408042910006907196", "354706 109 18122033465311851824", "373842 8 18335982081336911586", "4403749 210 18337370709427014480", "463206 1 18194403514363160123", "5265222 85 18046076110016297317", "6287921 2 18270126694925550954", "6608658 132 17910388721295295886", "9543594 6 18338803308119883062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6828, 10, -1 }, { 1074, 10, -2 }, { 672, 10, -2 }, { 171, 10, -2 }, { 619, 10, -2 }, { 219, 10, -2 }, { -12, 10, -2 }, { -346, 10, -2 }, { -249, 10, -2 }, { -183, 10, -2 }, { 74, 10, -2 }, { 71, 10, -2 }, { 5, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1460578, 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 { 3813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 20, 44, 15, 42, 33, 78, 52, 76, 72, 71, 56, 50, 11, 54, 22, 39, 59, 51, 4, 74, 30, 6, 53, 35, 55, 8, 40, 43, 60, 68, 58, 57, 3, 70, 41, 5, 16, 47, 12, 24, 18, 21, 62, 65, 48, 66, 9, 75, 29, 13, 73, 64, 2, 79, 49, 37, 38, 67, 28, 36, 61, 34, 31, 26, 14, 25, 10, 7, 32, 63, 46, 17, 69, 19, 45, 23, 27 } } } } }, 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 { "43", "1 1.5", "10 -0.73", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.01", "21 -0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.56", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.65", "45 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 98, 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 { "12", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 17 19 20 22 rings", "5 6 7 26 27 31 rings", "6 21 24 25 26 27 28 rings", "6 23 29 30 32 33 34 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }