PC-Compounds ::= { { id { id cid 70551860 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, o, 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 }, charge { { aid 9, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 28, 28, 28, 14, 17, 21, 26, 27, 30, 21, 12, 12, 30, 15, 15, 16, 21, 16, 18, 19, 34, 22, 23, 19, 35, 36, 24, 25, 28, 24, 25, 37, 38, 39, 27, 40, 41, 42, 43, 31, 32, 33, 31, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 10202, 10, -4 }, { 3692, 10, -3 }, { 42528, 10, -4 }, { 47527, 10, -4 }, { -12254, 10, -4 }, { -16499, 10, -4 }, { 9536, 10, -4 }, { -38143, 10, -4 }, { -62709, 10, -4 }, { -56983, 10, -4 }, { 28706, 10, -4 }, { -55142, 10, -4 }, { -31641, 10, -4 }, { -22688, 10, -4 }, { -44077, 10, -4 }, { -20947, 10, -4 }, { 26, 10, -4 }, { -35124, 10, -4 }, { -45819, 10, -4 }, { 24509, 10, -4 }, { -29397, 10, -4 }, { 11218, 10, -4 }, { 1076, 10, -4 }, { 23459, 10, -4 }, { 13318, 10, -4 }, { -13105, 10, -4 }, { 1519, 10, -4 }, { 37601, 10, -4 }, { 4267, 10, -3 }, { 22978, 10, -4 }, { 29433, 10, -4 }, { 47856, 10, -4 }, { 53445, 10, -4 }, { -11339, 10, -4 }, { -36537, 10, -4 }, { -55452, 10, -4 }, { -7514, 10, -4 }, { 32221, 10, -4 }, { 13928, 10, -4 }, { -19359, 10, -4 }, { -14791, 10, -4 }, { 4252, 10, -4 }, { 3335, 10, -4 }, { 22658, 10, -4 }, { 5477, 10, -3 }, { 39836, 10, -4 }, { 53167, 10, -4 }, { 61661, 10, -4 }, { 50124, 10, -4 }, { 57505, 10, -4 } }, y { { 1853, 10, -3 }, { 21252, 10, -4 }, { 6265, 10, -4 }, { 27104, 10, -4 }, { 26837, 10, -4 }, { -19457, 10, -4 }, { -28776, 10, -4 }, { -25379, 10, -4 }, { -9521, 10, -4 }, { -5937, 10, -4 }, { -33112, 10, -4 }, { -4408, 10, -4 }, { -2442, 10, -4 }, { 19146, 10, -4 }, { 3398, 10, -4 }, { 5432, 10, -4 }, { 24855, 10, -4 }, { 24987, 10, -4 }, { 17112, 10, -4 }, { 20985, 10, -4 }, { -16997, 10, -4 }, { 20987, 10, -4 }, { 26789, 10, -4 }, { 19053, 10, -4 }, { 24851, 10, -4 }, { -33109, 10, -4 }, { -34025, 10, -4 }, { 18939, 10, -4 }, { -21253, 10, -4 }, { -28969, 10, -4 }, { -22999, 10, -4 }, { -15021, 10, -4 }, { -25117, 10, -4 }, { 862, 10, -4 }, { 35666, 10, -4 }, { 21809, 10, -4 }, { 29904, 10, -4 }, { 16026, 10, -4 }, { 26431, 10, -4 }, { -373, 10, -2 }, { -38635, 10, -4 }, { -4447, 10, -3 }, { -28052, 10, -4 }, { -19791, 10, -4 }, { -21867, 10, -4 }, { -12634, 10, -4 }, { -5709, 10, -4 }, { -1787, 10, -3 }, { -25231, 10, -4 }, { -34952, 10, -4 } }, z { { -30325, 10, -4 }, { 27173, 10, -4 }, { 12452, 10, -4 }, { 9116, 10, -4 }, { -11994, 10, -4 }, { 3766, 10, -4 }, { -853, 10, -4 }, { -1371, 10, -4 }, { -3526, 10, -4 }, { 17363, 10, -4 }, { 11236, 10, -4 }, { 506, 10, -3 }, { -172, 10, -3 }, { -7843, 10, -4 }, { 687, 10, -4 }, { -5986, 10, -4 }, { -5906, 10, -4 }, { -5434, 10, -4 }, { -1171, 10, -4 }, { 6896, 10, -4 }, { 17, 10, -3 }, { -1328, 10, -3 }, { 7868, 10, -4 }, { -688, 10, -3 }, { 14269, 10, -4 }, { 5872, 10, -4 }, { 9782, 10, -4 }, { 1374, 10, -3 }, { -12286, 10, -4 }, { 1299, 10, -4 }, { -10635, 10, -4 }, { -24994, 10, -4 }, { -2543, 10, -4 }, { -8214, 10, -4 }, { -6857, 10, -4 }, { 669, 10, -4 }, { 13751, 10, -4 }, { -12573, 10, -4 }, { 25001, 10, -4 }, { 13832, 10, -4 }, { -3444, 10, -4 }, { 11638, 10, -4 }, { 18793, 10, -4 }, { -18523, 10, -4 }, { -30018, 10, -4 }, { -32061, 10, -4 }, { -22758, 10, -4 }, { -2919, 10, -4 }, { 7846, 10, -4 }, { -5107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434893400000001" }, { 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 { 91395, 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 { 45756, 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 17979634533177008774", "11513181 2 18129658733433635742", "12156800 1 15866015894862589238", "12422481 6 18120904336000676384", "12633257 1 18127132098805194865", "13383668 90 15870518280074446946", "13402501 40 18411417289686183490", "13615921 28 17631733751143303200", "13617811 41 18113904887875764197", "14400156 413 14368862262346017356", "14647877 51 18413386536665714922", "14725015 67 18336261224061789383", "14790565 3 16679503660514345317", "14932702 115 17904202529637873428", "16067689 134 17407970885745334129", "17093844 170 18409730707610765320", "1813 80 17240478108977460965", "20642791 178 17825695290886359749", "20642791 35 18410008806880695171", "20764821 26 18263911186096185810", "20775530 9 18337953394042068997", "23559900 14 18408606937586111749", "238918 7 18127398176413202890", "338550 245 18261397775328729837", "437795 51 18131633383909052772", "469060 322 17753348473571123862", "5047190 48 17834388300298710840", "508706 21 18334857255129512839", "5265222 85 17906456876726471420", "6823239 73 18340481163085383090", "86090 222 18409448089698124242", "9543594 6 18409166588803844870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61311, 10, -2 }, { 1153, 10, -2 }, { 526, 10, -2 }, { 192, 10, -2 }, { 575, 10, -2 }, { 183, 10, -2 }, { -46, 10, -2 }, { 428, 10, -2 }, { 52, 10, -2 }, { -317, 10, -2 }, { 94, 10, -2 }, { -243, 10, -2 }, { -117, 10, -2 }, { 254, 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 { 1292974, 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 { 3454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 112, 8, 207, 100, 91, 139, 146, 208, 175, 165, 221, 94, 121, 65, 122, 38, 125, 80, 224, 188, 220, 109, 53, 164, 2, 46, 12, 128, 163, 50, 215, 141, 15, 159, 180, 9, 103, 7, 55, 156, 81, 86, 202, 189, 92, 199, 168, 11, 227, 110, 39, 119, 83, 226, 20, 108, 143, 48, 130, 36, 40, 17, 58, 97, 155, 90, 69, 148, 27, 66, 43, 212, 22, 106, 171, 71, 225, 70, 98, 63, 133, 60, 3, 37, 140, 41, 216, 166, 223, 209, 195, 99, 213, 137, 190, 82, 187, 59, 219, 218, 62, 42, 21, 152, 75, 181, 183, 29, 95, 30, 197, 194, 193, 150, 28, 117, 132, 78, 47, 177, 67, 127, 61, 200, 52, 68, 154, 33, 147, 74, 186, 77, 79, 10, 57, 138, 102, 201, 123, 172, 151, 34, 173, 26, 88, 31, 169, 13, 124, 170, 179, 191, 126, 89, 45, 129, 4, 135, 19, 18, 184, 205, 14, 145, 214, 131, 16, 24, 6, 222, 114, 96, 25, 192, 120, 115, 101, 198, 203, 149, 204, 210, 111, 153, 174, 93, 84, 116, 105, 113, 211, 85, 178, 49, 196, 162, 32, 72, 76, 54, 64, 51, 23, 107, 167, 158, 160, 144, 217, 73, 142, 87, 35, 228, 5, 161, 185, 118, 44, 182, 136, 176, 104, 56, 134, 206, 157 } } } } }, 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 -0.18", "10 -0.52", "11 -0.57", "12 0.91", "13 0.09", "14 0.08", "15 0.13", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.14", "21 0.63", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "28 1.16", "29 -0.28", "3 -0.34", "30 0.71", "31 -0.14", "32 0.14", "33 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "44 0.15", "5 -0.17", "6 -0.43", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 11, 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 { "9", "1 10 acceptor", "1 11 acceptor", "1 5 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 29 32 33 hydrophobe", "6 13 14 15 16 18 19 rings", "6 17 20 22 23 24 25 rings" } } }, count { heavy-atom 33, 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 1 } } }