PC-Compounds ::= { { id { id cid 69119617 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 8, 33, 9, 32, 15, 35, 17, 36, 6, 7, 18, 8, 10, 11, 9, 19, 20, 21, 22, 12, 23, 24, 25, 26, 27, 28, 29, 13, 14, 15, 30, 16, 31, 17, 17, 34 }, order { 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, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 2, top 7, bottom 12, below 23, 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 }, conformers { { x { { 52849, 10, -4 }, { -184, 10, -3 }, { -30799, 10, -4 }, { -44274, 10, -4 }, { 16714, 10, -4 }, { 2851, 10, -3 }, { 13512, 10, -4 }, { 40304, 10, -4 }, { 1162, 10, -4 }, { 3152, 10, -3 }, { 25304, 10, -4 }, { -10976, 10, -4 }, { -15404, 10, -4 }, { -17732, 10, -4 }, { -26588, 10, -4 }, { -28917, 10, -4 }, { -33345, 10, -4 }, { 8825, 10, -4 }, { 21557, 10, -4 }, { 11688, 10, -4 }, { 40428, 10, -4 }, { 39971, 10, -4 }, { 3225, 10, -4 }, { 3992, 10, -3 }, { 22877, 10, -4 }, { 33988, 10, -4 }, { 32861, 10, -4 }, { 1562, 10, -3 }, { 25443, 10, -4 }, { -10271, 10, -4 }, { -14397, 10, -4 }, { 5987, 10, -4 }, { 59755, 10, -4 }, { -34086, 10, -4 }, { -24918, 10, -4 }, { -47634, 10, -4 } }, y { { -4074, 10, -4 }, { 29195, 10, -4 }, { -12549, 10, -4 }, { -14869, 10, -4 }, { 237, 10, -4 }, { -722, 10, -3 }, { 10913, 10, -4 }, { 2637, 10, -4 }, { 1871, 10, -3 }, { -1849, 10, -3 }, { -13273, 10, -4 }, { 9741, 10, -4 }, { 2635, 10, -4 }, { 857, 10, -3 }, { -5643, 10, -4 }, { 294, 10, -4 }, { -6813, 10, -4 }, { -615, 10, -3 }, { 1832, 10, -3 }, { 749, 10, -3 }, { 9314, 10, -4 }, { 8783, 10, -4 }, { 23439, 10, -4 }, { -24711, 10, -4 }, { -25135, 10, -4 }, { -14464, 10, -4 }, { -20777, 10, -4 }, { -18419, 10, -4 }, { -5988, 10, -4 }, { 3583, 10, -4 }, { 14039, 10, -4 }, { 3494, 10, -3 }, { 2758, 10, -4 }, { -528, 10, -4 }, { -10532, 10, -4 }, { -14432, 10, -4 } }, z { { 218, 10, -4 }, { -8144, 10, -4 }, { -18999, 10, -4 }, { 52, 10, -2 }, { 5694, 10, -4 }, { 1118, 10, -4 }, { -3618, 10, -4 }, { 265, 10, -4 }, { 1058, 10, -4 }, { 11106, 10, -4 }, { -12617, 10, -4 }, { 213, 10, -3 }, { -9027, 10, -4 }, { 14276, 10, -4 }, { -8037, 10, -4 }, { 15266, 10, -4 }, { 411, 10, -3 }, { 6621, 10, -4 }, { -4297, 10, -4 }, { -13844, 10, -4 }, { 897, 10, -3 }, { -8794, 10, -4 }, { 10742, 10, -4 }, { 7822, 10, -4 }, { 123, 10, -2 }, { 21, 10, -1 }, { -15266, 10, -4 }, { -12677, 10, -4 }, { -20788, 10, -4 }, { -1856, 10, -3 }, { 23054, 10, -4 }, { -8694, 10, -4 }, { -214, 10, -4 }, { 2479, 10, -3 }, { -26477, 10, -4 }, { 14317, 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 "041EAE8100000006" }, { 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 { 399008, 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 { 50752, 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 { "10366900 7 15554440777955665030", "10618630 7 18335425625447206114", "11578080 2 18058426820877920633", "12251169 10 17203613691826768297", "12363563 72 18259983768883841562", "12553582 1 18411693296773893926", "12633257 1 15698004063024401931", "13583140 156 14907891644028280863", "14123260 362 8070023389165889794", "14251764 38 13623825985067324622", "14252887 29 18272100391612481154", "15375462 189 18272650164569100960", "15534591 1 12107779667091414669", "17834072 14 16081370769717528068", "1813 80 18339377317339928245", "18186145 218 11386373646671929150", "19107657 47 11887677243030411614", "19107657 9 9006771033738290602", "19433438 38 16732698354887274266", "200 152 18040714762279376538", "20291156 8 18413107268605797131", "20361792 2 18408604768590359229", "20442098 301 17846218821684364878", "20645477 70 18264481970206787007", "20671657 53 18187365449738532825", "21524375 3 8574713502802404297", "21650355 55 16917347069581255641", "21731516 1 18336829697485097506", "22445834 79 17989213654756182635", "232386 152 17489030473700137245", "23402539 116 18260266318177330568", "23559900 14 16370995296812466512", "25 1 9007065647072713720", "27216 239 12823285810757489299", "4028521 119 11530481155336054415", "4072396 5 17417551176367326835", "5262128 65 14852184900403045734", "81228 2 18117274748806488684", "83771 10 18410577300913949392", "9882013 296 18131349700643606410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32139, 10, -2 }, { 819, 10, -2 }, { 199, 10, -2 }, { 139, 10, -2 }, { 464, 10, -2 }, { 86, 10, -2 }, { -9, 10, -2 }, { -442, 10, -2 }, { 86, 10, -2 }, { -6, 10, -2 }, { -32, 10, -2 }, { -87, 10, -2 }, { -33, 10, -2 }, { -55, 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 { 65526, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 168, 200, 10, 267, 3, 57, 191, 111, 292, 190, 277, 304, 179, 258, 7, 210, 44, 78, 107, 262, 69, 236, 171, 25, 52, 295, 142, 2, 127, 314, 103, 296, 136, 241, 55, 24, 159, 218, 30, 252, 173, 298, 318, 4, 301, 151, 264, 170, 43, 80, 309, 100, 167, 62, 141, 300, 54, 133, 248, 266, 290, 113, 1, 293, 28, 32, 112, 58, 260, 5, 308, 253, 249, 284, 88, 12, 213, 176, 60, 48, 175, 135, 194, 154, 134, 237, 84, 21, 87, 198, 39, 27, 282, 19, 158, 75, 97, 286, 50, 110, 184, 223, 261, 219, 162, 152, 247, 125, 174, 26, 226, 228, 22, 217, 232, 238, 71, 278, 177, 33, 116, 270, 294, 120, 41, 91, 70, 288, 215, 205, 155, 235, 268, 251, 92, 146, 42, 211, 130, 230, 221, 150, 239, 108, 49, 233, 14, 212, 104, 160, 231, 306, 29, 169, 316, 145, 73, 281, 310, 208, 240, 273, 131, 56, 148, 20, 23, 307, 274, 59, 126, 122, 201, 137, 79, 35, 82, 285, 204, 271, 74, 303, 99, 193, 153, 275, 13, 188, 220, 31, 287, 256, 117, 172, 18, 202, 51, 276, 206, 291, 272, 245, 46, 225, 186, 115, 65, 265, 132, 157, 121, 106, 195, 283, 242, 38, 185, 313, 61, 180, 163, 280, 164, 140, 192, 72, 255, 139, 89, 47, 214, 182, 203, 196, 227, 317, 312, 244, 109, 246, 143, 118, 40, 161, 311, 259, 124, 187, 63, 224, 128, 216, 149, 81, 229, 11, 138, 279, 250, 315, 299, 181, 234, 199, 8, 197, 305, 263, 207, 156, 209, 183, 222, 66, 319, 257, 37, 129, 76, 64, 147, 83, 165, 166, 95, 94, 68, 114, 243, 189, 77, 144, 302, 15, 85, 9, 96, 105, 17, 123, 45, 254, 269, 93, 16, 102, 289, 36, 119, 178, 98, 101, 90, 86, 34, 297, 67, 53 } } } } }, 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 { "23", "1 -0.68", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 0.36", "2 -0.68", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.45", "36 0.45", "4 -0.53", "5 -0.9", "6 0.27", "7 0.27", "8 0.28", "9 0.42" } }, { 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 { 5, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "3 6 10 11 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 10 } } }