PC-Compounds ::= { { id { id cid 65277478 }, 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 { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 10, 6, 10, 22, 10, 11, 8, 32, 33, 11, 7, 8, 19, 12, 13, 20, 21, 11, 14, 15, 23, 16, 24, 17, 25, 26, 27, 28, 29, 30, 31, 18, 34, 18, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 19, 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 { { 20259, 10, -4 }, { -3187, 10, -4 }, { 1458, 10, -3 }, { -16202, 10, -4 }, { 32369, 10, -4 }, { -12754, 10, -4 }, { -1934, 10, -3 }, { -22866, 10, -4 }, { 35674, 10, -4 }, { 943, 10, -3 }, { 27416, 10, -4 }, { -21706, 10, -4 }, { -23131, 10, -4 }, { 29659, 10, -4 }, { 38608, 10, -4 }, { -27865, 10, -4 }, { -2929, 10, -3 }, { -31655, 10, -4 }, { -722, 10, -3 }, { -29871, 10, -4 }, { -28813, 10, -4 }, { -624, 10, -3 }, { 45433, 10, -4 }, { -19075, 10, -4 }, { -21361, 10, -4 }, { 36418, 10, -4 }, { 27971, 10, -4 }, { 20038, 10, -4 }, { 43361, 10, -4 }, { 45335, 10, -4 }, { 29386, 10, -4 }, { -23223, 10, -4 }, { -10845, 10, -4 }, { -29752, 10, -4 }, { -32247, 10, -4 }, { -36461, 10, -4 } }, y { { -15788, 10, -4 }, { -16122, 10, -4 }, { -1466, 10, -4 }, { -36101, 10, -4 }, { -5411, 10, -4 }, { -12145, 10, -4 }, { 707, 10, -4 }, { -23603, 10, -4 }, { 11115, 10, -4 }, { -10705, 10, -4 }, { 1093, 10, -4 }, { 37, 10, -2 }, { 9736, 10, -4 }, { 25364, 10, -4 }, { 7399, 10, -4 }, { 15722, 10, -4 }, { 21757, 10, -4 }, { 2475, 10, -3 }, { -107, 10, -2 }, { -2084, 10, -3 }, { -25331, 10, -4 }, { -23039, 10, -4 }, { 11707, 10, -4 }, { -3187, 10, -4 }, { 7521, 10, -4 }, { 32611, 10, -4 }, { 28456, 10, -4 }, { 25794, 10, -4 }, { -2453, 10, -4 }, { 14719, 10, -4 }, { 7042, 10, -4 }, { -43189, 10, -4 }, { -34769, 10, -4 }, { 18035, 10, -4 }, { 28784, 10, -4 }, { 34105, 10, -4 } }, z { { -18114, 10, -4 }, { -4757, 10, -4 }, { 2003, 10, -4 }, { 1146, 10, -3 }, { -13041, 10, -4 }, { 552, 10, -3 }, { 1793, 10, -4 }, { 7868, 10, -4 }, { 4438, 10, -4 }, { -5808, 10, -4 }, { -2514, 10, -4 }, { -11623, 10, -4 }, { 11726, 10, -4 }, { 3916, 10, -4 }, { 19173, 10, -4 }, { -15108, 10, -4 }, { 8244, 10, -4 }, { -5174, 10, -4 }, { 14913, 10, -4 }, { 15837, 10, -4 }, { -1184, 10, -4 }, { -11555, 10, -4 }, { -588, 10, -4 }, { -19604, 10, -4 }, { 22217, 10, -4 }, { 8574, 10, -4 }, { -6457, 10, -4 }, { 9142, 10, -4 }, { 1979, 10, -3 }, { 23762, 10, -4 }, { 25078, 10, -4 }, { 13542, 10, -4 }, { 20027, 10, -4 }, { -25551, 10, -4 }, { 15978, 10, -4 }, { -7885, 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 "03E40E2600000001" }, { 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 { 299788, 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 { 4083, 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 { "10165383 225 17758154455891340125", "10608611 8 18342747320658181966", "11221954 11 18343018908673301484", "11615756 256 18342186587029776280", "11759241 127 18058446680689736751", "12077114 3 18341037610426669520", "12173636 292 18336832979272953181", "12633257 1 18260814974369288912", "13294875 104 18046344137249547338", "13544592 271 18059281141243163200", "13583140 156 17095238133333211113", "13764800 53 18413113882908044243", "14178342 30 18187365458608302402", "14250199 8 17773598208878827285", "14787075 74 18272650160886290761", "14955137 171 17542507137383922075", "15295992 7 18196386818142962267", "18186145 218 18198626540408520549", "18219364 16 18338245868477952145", "18981168 100 18271822236513576196", "19049666 15 18342471313280801854", "19765921 60 18198043799736299465", "20600515 1 17680992112966014431", "21041028 32 16319224464963178067", "21304303 282 17902748043426978927", "21486144 27 18271252620644324029", "21524375 3 18193559965427281215", "22079108 93 18270128911909514753", "22182937 141 18341902887207038273", "22749437 52 18272360997311945952", "22956985 138 15663938233753390962", "23557571 272 18265624358039801071", "238 59 17274525607728615444", "25 1 17981620272751698983", "2748010 2 18202013148186548126", "3082319 5 16701729441628288325", "3187 122 17975406133758471097", "474 4 18271801276873081805", "526903 126 18272642425138682433", "6049 1 18128841757475565390", "621550 34 17985279696510035462", "633830 44 18057044593312240625", "7097593 13 13262978255704759565", "7615 1 17023186093051545662", "7808743 9 18115891683743474780", "8050 44 18343581845578108732", "81228 2 18116736164613773523", "84936 182 17832983845765701621", "90316 7 17975416024984004547", "9981440 41 17844502544395181138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35436, 10, -2 }, { 69, 10, -1 }, { 326, 10, -2 }, { 163, 10, -2 }, { 365, 10, -2 }, { 119, 10, -2 }, { 14, 10, -2 }, { -431, 10, -2 }, { -66, 10, -2 }, { -187, 10, -2 }, { -83, 10, -2 }, { 37, 10, -2 }, { 25, 10, -2 }, { 199, 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 { 722218, 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 { 2082, 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 { 1, 168, 87, 239, 372, 306, 275, 226, 135, 118, 364, 326, 42, 171, 181, 261, 116, 50, 17, 270, 157, 59, 33, 309, 238, 334, 156, 250, 333, 286, 92, 292, 279, 179, 355, 117, 310, 52, 182, 38, 358, 248, 132, 232, 237, 158, 187, 128, 136, 335, 365, 356, 123, 317, 380, 320, 316, 381, 124, 332, 83, 178, 152, 362, 268, 343, 220, 313, 141, 259, 167, 35, 231, 269, 177, 102, 331, 371, 204, 311, 284, 137, 325, 209, 330, 338, 191, 300, 163, 58, 339, 19, 255, 340, 290, 148, 68, 175, 318, 69, 351, 197, 65, 341, 357, 203, 265, 315, 347, 194, 360, 25, 312, 43, 56, 285, 206, 110, 142, 328, 368, 96, 283, 344, 26, 272, 215, 294, 304, 199, 253, 22, 64, 297, 111, 164, 88, 236, 200, 100, 349, 122, 189, 305, 256, 287, 120, 276, 246, 342, 282, 346, 278, 76, 90, 27, 234, 247, 322, 39, 228, 219, 134, 112, 170, 350, 244, 5, 217, 186, 345, 66, 264, 296, 262, 260, 352, 303, 46, 307, 254, 174, 126, 153, 202, 89, 329, 301, 222, 383, 299, 377, 323, 146, 95, 162, 154, 233, 67, 374, 384, 145, 144, 121, 176, 370, 41, 361, 277, 258, 319, 37, 245, 257, 369, 376, 78, 63, 198, 337, 223, 93, 252, 249, 195, 230, 348, 151, 185, 224, 207, 165, 75, 324, 125, 94, 242, 235, 353, 57, 16, 147, 79, 193, 274, 241, 48, 367, 188, 45, 208, 213, 30, 99, 314, 382, 13, 105, 302, 115, 379, 21, 336, 169, 216, 129, 161, 190, 74, 6, 363, 266, 180, 205, 267, 227, 60, 108, 103, 375, 97, 321, 150, 172, 366, 298, 192, 263, 36, 49, 82, 140, 86, 81, 214, 131, 84, 61, 29, 34, 160, 183, 273, 225, 8, 62, 308, 210, 14, 251, 159, 211, 139, 55, 196, 9, 31, 218, 72, 149, 32, 91, 240, 114, 184, 155, 293, 354, 127, 271, 143, 166, 378, 98, 40, 73, 359, 104, 107, 80, 54, 51, 109, 15, 295, 2, 288, 71, 113, 20, 289, 138, 291, 7, 229, 28, 327, 70, 243, 11, 47, 173, 280, 18, 221, 10, 373, 119, 201, 53, 101, 281, 106, 212, 77, 85, 3, 23, 44, 4, 12, 130, 133, 24 } } } } }, 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 { "24", "1 0.18", "10 0.46", "11 0.34", "12 -0.15", "13 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.85", "22 0.4", "24 0.15", "25 0.15", "3 -0.57", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "4 -0.99", "5 -0.51", "6 0.51", "7 -0.14", "8 0.27", "9 0.18" } }, { 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 { "8", "1 2 donor", "1 4 cation", "1 4 donor", "3 2 3 10 cation", "3 3 5 11 cation", "3 9 14 15 hydrophobe", "5 1 3 5 10 11 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }