PC-Compounds ::= { { id { id cid 20854162 }, 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, 62, 63, 64, 65, 66 }, element { s, f, f, f, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 37 }, aid2 { 22, 28, 38, 38, 38, 17, 25, 10, 13, 15, 14, 17, 50, 19, 23, 25, 11, 14, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 48, 49, 51, 52, 53, 18, 20, 21, 20, 22, 54, 24, 55, 24, 27, 56, 57, 58, 26, 28, 29, 30, 31, 32, 36, 61, 34, 59, 35, 60, 37, 62, 34, 35, 38, 63, 64, 37, 65, 66 }, order { single, single, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 39, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -3892, 10, -3 }, { 6681, 10, -4 }, { 19761, 10, -4 }, { 2447, 10, -3 }, { 18687, 10, -4 }, { -43765, 10, -4 }, { 59682, 10, -4 }, { 22019, 10, -4 }, { -24718, 10, -4 }, { 46099, 10, -4 }, { 45672, 10, -4 }, { 60195, 10, -4 }, { 68242, 10, -4 }, { 35176, 10, -4 }, { 63978, 10, -4 }, { 78175, 10, -4 }, { 14528, 10, -4 }, { 1544, 10, -4 }, { -18165, 10, -4 }, { -5465, 10, -4 }, { -3893, 10, -4 }, { -23477, 10, -4 }, { -16054, 10, -4 }, { -16308, 10, -4 }, { -38546, 10, -4 }, { -47744, 10, -4 }, { -8218, 10, -4 }, { -49275, 10, -4 }, { -55885, 10, -4 }, { -14528, 10, -4 }, { 5373, 10, -4 }, { -58902, 10, -4 }, { 6345, 10, -4 }, { -7247, 10, -4 }, { 12655, 10, -4 }, { -65389, 10, -4 }, { -66913, 10, -4 }, { 14131, 10, -4 }, { 44886, 10, -4 }, { 39582, 10, -4 }, { 41525, 10, -4 }, { 61725, 10, -4 }, { 63092, 10, -4 }, { 77942, 10, -4 }, { 69924, 10, -4 }, { 3568, 10, -3 }, { 36155, 10, -4 }, { 63224, 10, -4 }, { 57494, 10, -4 }, { 18602, 10, -4 }, { 85534, 10, -4 }, { 79479, 10, -4 }, { 80582, 10, -4 }, { -1367, 10, -4 }, { 1393, 10, -4 }, { -22034, 10, -4 }, { -9729, 10, -4 }, { -20303, 10, -4 }, { -25135, 10, -4 }, { 10416, 10, -4 }, { -54923, 10, -4 }, { -60233, 10, -4 }, { -12344, 10, -4 }, { 23243, 10, -4 }, { -71645, 10, -4 }, { -74333, 10, -4 } }, y { { -192, 10, -4 }, { 56826, 10, -4 }, { 58412, 10, -4 }, { 44385, 10, -4 }, { -34585, 10, -4 }, { 8221, 10, -4 }, { -19866, 10, -4 }, { -18969, 10, -4 }, { 599, 10, -4 }, { -16381, 10, -4 }, { -1232, 10, -4 }, { 3349, 10, -4 }, { -9311, 10, -4 }, { -23497, 10, -4 }, { -3307, 10, -3 }, { -36045, 10, -4 }, { -2488, 10, -3 }, { -19009, 10, -4 }, { -6591, 10, -4 }, { -1223, 10, -3 }, { -20161, 10, -4 }, { -7702, 10, -4 }, { 7955, 10, -4 }, { -14484, 10, -4 }, { 878, 10, -4 }, { -8724, 10, -4 }, { 18705, 10, -4 }, { -9557, 10, -4 }, { -16438, 10, -4 }, { 27109, 10, -4 }, { 20288, 10, -4 }, { -18201, 10, -4 }, { 38678, 10, -4 }, { 37097, 10, -4 }, { 30274, 10, -4 }, { -25076, 10, -4 }, { -25941, 10, -4 }, { 49363, 10, -4 }, { -18399, 10, -4 }, { 368, 10, -3 }, { 15, 10, -2 }, { 10688, 10, -4 }, { 8035, 10, -4 }, { -8664, 10, -4 }, { -10588, 10, -4 }, { -34331, 10, -4 }, { -21581, 10, -4 }, { -3412, 10, -3 }, { -40719, 10, -4 }, { -10624, 10, -4 }, { -29938, 10, -4 }, { -34487, 10, -4 }, { -4652, 10, -3 }, { -12063, 10, -4 }, { -25316, 10, -4 }, { 1291, 10, -3 }, { 952, 10, -4 }, { -15357, 10, -4 }, { 26163, 10, -4 }, { 13801, 10, -4 }, { -15796, 10, -4 }, { -19076, 10, -4 }, { 43565, 10, -4 }, { 31419, 10, -4 }, { -31072, 10, -4 }, { -32644, 10, -4 } }, z { { -18472, 10, -4 }, { -16098, 10, -4 }, { 113, 10, -3 }, { -14805, 10, -4 }, { -11765, 10, -4 }, { 2123, 10, -3 }, { 5467, 10, -4 }, { 5048, 10, -4 }, { 10107, 10, -4 }, { 1075, 10, -4 }, { 3189, 10, -4 }, { 2434, 10, -4 }, { -3, 10, -4 }, { 8958, 10, -4 }, { 1022, 10, -4 }, { 5386, 10, -4 }, { -5191, 10, -4 }, { -8105, 10, -4 }, { -501, 10, -4 }, { 1892, 10, -4 }, { -20816, 10, -4 }, { -13505, 10, -4 }, { 19379, 10, -4 }, { -23528, 10, -4 }, { 12793, 10, -4 }, { 6311, 10, -4 }, { 12417, 10, -4 }, { -7544, 10, -4 }, { 14726, 10, -4 }, { 3246, 10, -4 }, { 15125, 10, -4 }, { -12912, 10, -4 }, { -512, 10, -4 }, { -3219, 10, -4 }, { 866, 10, -3 }, { 9303, 10, -4 }, { -4509, 10, -4 }, { -7414, 10, -4 }, { -9667, 10, -4 }, { -4481, 10, -4 }, { 12971, 10, -4 }, { -5542, 10, -4 }, { 11913, 10, -4 }, { 5026, 10, -4 }, { -10775, 10, -4 }, { 7454, 10, -4 }, { 19706, 10, -4 }, { -9875, 10, -4 }, { 5438, 10, -4 }, { 9695, 10, -4 }, { 61, 10, -4 }, { 1615, 10, -3 }, { 3267, 10, -4 }, { 11934, 10, -4 }, { -28788, 10, -4 }, { 27126, 10, -4 }, { 24931, 10, -4 }, { -33614, 10, -4 }, { 1094, 10, -4 }, { 22237, 10, -4 }, { 25538, 10, -4 }, { -23672, 10, -4 }, { -10305, 10, -4 }, { 10825, 10, -4 }, { 15849, 10, -4 }, { -8749, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013E359200000001" }, { 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 { 1106739, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18270688550696377870", "11445158 3 18341046427963095007", "11763715 3 18121525482334430703", "12166972 35 18187085053178480574", "12422481 6 17917154888028867139", "12522641 126 18049996989992270935", "133893 2 18267604549197084217", "13782708 43 17676208008919028195", "14394314 77 18340776970426846800", "14415361 192 18262252078510369068", "14840074 17 18273215300555452218", "14955137 171 18201434830771816923", "15444296 8 18336826395093383077", "15876981 60 18115878394808374285", "15927050 60 17620477243377571326", "17899979 19 18412538821068032332", "18336668 15 17989203750651334323", "19319366 153 17837778090056771257", "19611394 137 18336272343922679491", "20642791 178 18202015343421128369", "20771845 171 18047183344484991551", "21360443 120 17977670036611148300", "21927370 108 18337965493060530563", "25019877 29 16989125357422129862", "469060 322 18340779130293548258", "513202 73 18266740178227865194", "563151 97 8357992111652756143", "57527293 21 17986402083550543731", "6669772 16 17977104891971389869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73737, 10, -2 }, { 1609, 10, -2 }, { 675, 10, -2 }, { 18, 10, -1 }, { 1284, 10, -2 }, { 1241, 10, -2 }, { -31, 10, -2 }, { -2191, 10, -2 }, { 324, 10, -2 }, { 671, 10, -2 }, { -207, 10, -2 }, { -207, 10, -2 }, { 12, 10, -2 }, { -136, 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 { 1593463, 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 { 4094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 109, 142, 279, 147, 234, 110, 126, 239, 91, 51, 208, 132, 154, 236, 254, 58, 256, 90, 73, 17, 237, 271, 101, 121, 124, 139, 200, 226, 179, 182, 251, 185, 32, 190, 221, 199, 249, 264, 119, 184, 244, 86, 211, 260, 38, 96, 131, 138, 241, 183, 10, 242, 111, 168, 158, 248, 161, 40, 276, 258, 171, 81, 5, 37, 233, 178, 206, 151, 146, 245, 255, 267, 164, 238, 76, 191, 49, 257, 149, 100, 150, 277, 130, 98, 269, 189, 219, 83, 103, 216, 210, 41, 177, 77, 21, 122, 135, 252, 70, 157, 128, 270, 240, 180, 79, 192, 67, 66, 59, 259, 243, 253, 9, 230, 97, 57, 94, 78, 215, 201, 165, 99, 105, 148, 140, 261, 60, 174, 133, 156, 231, 166, 207, 20, 223, 93, 188, 36, 15, 63, 95, 224, 117, 27, 250, 127, 222, 52, 6, 173, 176, 278, 43, 227, 19, 144, 167, 272, 64, 24, 235, 87, 194, 220, 118, 274, 232, 7, 39, 48, 163, 3, 75, 218, 26, 107, 31, 113, 186, 152, 205, 195, 54, 275, 229, 134, 88, 213, 47, 129, 69, 273, 102, 145, 193, 29, 68, 84, 106, 265, 116, 162, 246, 125, 214, 74, 217, 262, 2, 187, 204, 46, 196, 53, 197, 153, 80, 89, 247, 8, 92, 141, 65, 18, 71, 225, 34, 23, 137, 266, 175, 172, 115, 11, 112, 50, 25, 136, 114, 28, 159, 169, 72, 22, 62, 268, 45, 160, 203, 263, 181, 13, 108, 202, 170, 155, 228, 30, 143, 44, 4, 104, 280, 16, 56, 120, 14, 198, 12, 61, 212, 123, 35, 55, 82, 209, 33, 85 } } } } }, 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 { "47", "1 -0.2", "10 0.27", "13 0.27", "14 0.3", "15 0.27", "17 0.54", "18 0.09", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.1", "23 0.44", "24 -0.15", "25 0.54", "26 0.09", "27 -0.14", "28 0.1", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.34", "5 -0.57", "50 0.37", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.81", "8 -0.73", "9 -0.48" } }, { 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 { 94, 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 { "9", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 7 10 11 12 13 rings", "6 18 19 20 21 22 24 rings", "6 26 28 29 32 36 37 rings", "6 27 30 31 33 34 35 rings", "7 1 9 19 22 25 26 28 rings" } } }, count { heavy-atom 38, 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 } } }