PC-Compounds ::= { { id { id cid 56151596 }, 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 }, element { br, s, s, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 21, 6, 7, 9, 17, 17, 21, 22, 24, 16, 14, 15, 16, 19, 36, 12, 13, 16, 27, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 18, 20, 37, 22, 23, 21, 38, 24, 25, 39, 26, 26, 40, 41 }, order { single, double, double, single, single, single, single, single, single, double, 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, double, single, double, 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 }, conformers { { x { { 44729, 10, -4 }, { 39954, 10, -4 }, { 46131, 10, -4 }, { -5076, 10, -3 }, { -69692, 10, -4 }, { 49175, 10, -4 }, { 42369, 10, -4 }, { -5262, 10, -4 }, { 24153, 10, -4 }, { -24527, 10, -4 }, { -3976, 10, -4 }, { 1286, 10, -4 }, { 7182, 10, -4 }, { 13702, 10, -4 }, { 19555, 10, -4 }, { -1117, 10, -3 }, { 37937, 10, -4 }, { 31033, 10, -4 }, { -34407, 10, -4 }, { 32487, 10, -4 }, { 4045, 10, -3 }, { -47451, 10, -4 }, { -31081, 10, -4 }, { -5717, 10, -3 }, { -40802, 10, -4 }, { -53846, 10, -4 }, { -11172, 10, -4 }, { 3845, 10, -4 }, { -6466, 10, -4 }, { 3558, 10, -4 }, { 10134, 10, -4 }, { 17333, 10, -4 }, { 11015, 10, -4 }, { 17585, 10, -4 }, { 27401, 10, -4 }, { -27817, 10, -4 }, { 25315, 10, -4 }, { 27905, 10, -4 }, { -21216, 10, -4 }, { -38228, 10, -4 }, { -61416, 10, -4 } }, y { { -44286, 10, -4 }, { 13609, 10, -4 }, { -12547, 10, -4 }, { 1591, 10, -3 }, { -3392, 10, -4 }, { 1661, 10, -3 }, { 18333, 10, -4 }, { -2934, 10, -4 }, { 1825, 10, -3 }, { 943, 10, -3 }, { 20754, 10, -4 }, { 24857, 10, -4 }, { 20297, 10, -4 }, { 17005, 10, -4 }, { 12712, 10, -4 }, { 7611, 10, -4 }, { -3914, 10, -4 }, { -12296, 10, -4 }, { -552, 10, -4 }, { -25989, 10, -4 }, { -27549, 10, -4 }, { 3026, 10, -4 }, { -13991, 10, -4 }, { -6833, 10, -4 }, { -2385, 10, -3 }, { -20272, 10, -4 }, { 28351, 10, -4 }, { 35531, 10, -4 }, { 23693, 10, -4 }, { 15865, 10, -4 }, { 30613, 10, -4 }, { 21123, 10, -4 }, { 6533, 10, -4 }, { 2001, 10, -4 }, { 14068, 10, -4 }, { 18942, 10, -4 }, { -8864, 10, -4 }, { -34211, 10, -4 }, { -17536, 10, -4 }, { -34319, 10, -4 }, { -27945, 10, -4 } }, z { { 8902, 10, -4 }, { -4645, 10, -4 }, { 7, 10, -1 }, { -3562, 10, -4 }, { -6865, 10, -4 }, { 609, 10, -3 }, { -18104, 10, -4 }, { 8696, 10, -4 }, { 114, 10, -4 }, { 3245, 10, -4 }, { 7469, 10, -4 }, { -6297, 10, -4 }, { 17925, 10, -4 }, { -10445, 10, -4 }, { 13168, 10, -4 }, { 6601, 10, -4 }, { -5309, 10, -4 }, { -13784, 10, -4 }, { 1515, 10, -4 }, { -10124, 10, -4 }, { 1008, 10, -4 }, { -1894, 10, -4 }, { 3228, 10, -4 }, { -3588, 10, -4 }, { 1532, 10, -4 }, { -1876, 10, -4 }, { 10815, 10, -4 }, { -5987, 10, -4 }, { -13964, 10, -4 }, { 2728, 10, -3 }, { 20263, 10, -4 }, { -19913, 10, -4 }, { -12034, 10, -4 }, { 12361, 10, -4 }, { 20696, 10, -4 }, { 1738, 10, -4 }, { -22304, 10, -4 }, { -15478, 10, -4 }, { 5864, 10, -4 }, { 2862, 10, -4 }, { -3198, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358CE2C00000001" }, { 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 { 491177, 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 { 40614, 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 { "11045977 3 10663825191059771325", "11719270 70 18338231678712906752", "11796584 16 17917722330776568949", "12107183 9 18052829052566858337", "12596602 18 16271656692373230491", "13533116 47 18201999941320186547", "14068700 675 18192992622139346434", "14251740 57 17703517601551952158", "14251751 18 18336541608221983622", "14347332 77 18272929449803586999", "14429115 67 18341897355362727934", "1454969 45 18335426777553469964", "14848178 5 18341609261667451298", "14849402 71 10735877270986970806", "14866123 147 18053949446689409945", "14910302 57 18261664913984415253", "15003188 105 18411424999232088590", "15183329 4 18411422813166996581", "15537594 2 17845658165116691220", "15664445 248 18188493592040849460", "16120349 67 10950039119533568242", "17134984 74 18337675342070449295", "17349148 13 15482679017561078941", "17492 89 18127976296017501438", "17857418 61 18272651268539291095", "1979834 28 17203610354664073270", "19958102 18 18334566937621761541", "20567600 247 18271523221222991343", "20775530 9 18193857959032964930", "21033648 29 14261357899390867849", "21033650 10 16950844682968903733", "21250096 35 18131356323198424737", "21279426 13 18338795607628643357", "21285901 2 18186799175475228220", "21315764 371 14764336129094038431", "21641784 216 15213293080871437805", "21703447 108 17703787071641832064", "2215653 11 18271802463106455821", "23559900 14 18411135827003310107", "25222932 49 17916582192921206782", "2838139 119 11026097792970354690", "3004659 81 18407760322470175314", "345986 75 17561368357082126963", "3680242 22 18339931398381419259", "4073 2 18337393871752118305", "444735 86 18122895693166995623", "46194498 28 17749389333915610645", "463206 1 18199468946646351926", "5104073 3 18060142007540096337", "59682541 52 18410844474361656231", "6433294 58 18413673525927168654", "8988823 20 17703783743184179400", "960060 61 18260554445531005052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50659, 10, -2 }, { 1432, 10, -2 }, { 41, 10, -1 }, { 127, 10, -2 }, { 1702, 10, -2 }, { 314, 10, -2 }, { 2, 10, -2 }, { 906, 10, -2 }, { -221, 10, -2 }, { -529, 10, -2 }, { 53, 10, -2 }, { -122, 10, -2 }, { -39, 10, -2 }, { -89, 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 { 104093, 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 { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 148, 128, 237, 156, 101, 21, 294, 240, 329, 92, 143, 361, 364, 103, 231, 124, 258, 97, 202, 330, 121, 147, 65, 126, 264, 136, 85, 14, 114, 140, 164, 326, 367, 208, 351, 285, 218, 106, 310, 180, 64, 273, 347, 283, 137, 284, 334, 275, 224, 306, 36, 348, 179, 15, 190, 196, 194, 39, 328, 203, 309, 317, 84, 255, 170, 286, 62, 115, 272, 354, 223, 227, 355, 105, 162, 17, 93, 369, 215, 226, 30, 279, 295, 239, 246, 296, 316, 96, 189, 356, 155, 176, 123, 134, 370, 242, 297, 232, 323, 319, 165, 119, 293, 99, 314, 54, 122, 238, 67, 278, 204, 207, 131, 321, 229, 357, 228, 233, 78, 198, 71, 267, 161, 116, 216, 315, 257, 79, 192, 82, 20, 146, 90, 365, 263, 133, 75, 213, 50, 217, 9, 324, 311, 362, 18, 344, 332, 59, 318, 19, 188, 331, 177, 325, 244, 23, 337, 247, 138, 49, 205, 153, 4, 220, 209, 350, 33, 169, 353, 55, 174, 300, 245, 327, 281, 125, 372, 322, 104, 358, 260, 144, 368, 120, 74, 270, 230, 29, 56, 366, 248, 299, 195, 53, 274, 152, 117, 265, 308, 338, 292, 142, 24, 132, 167, 173, 129, 100, 254, 61, 81, 359, 12, 168, 289, 77, 172, 22, 87, 301, 287, 241, 57, 210, 280, 339, 352, 166, 48, 150, 72, 32, 276, 342, 312, 3, 68, 42, 63, 191, 271, 219, 7, 250, 69, 363, 253, 38, 305, 252, 163, 111, 139, 158, 145, 340, 185, 277, 197, 118, 182, 76, 41, 336, 259, 175, 95, 302, 16, 303, 346, 184, 307, 112, 108, 52, 109, 113, 46, 102, 251, 335, 282, 262, 66, 360, 83, 94, 10, 151, 333, 186, 225, 28, 304, 86, 269, 47, 243, 261, 11, 249, 266, 159, 31, 212, 91, 70, 88, 256, 35, 320, 235, 206, 160, 44, 187, 290, 37, 181, 25, 341, 345, 2, 343, 40, 141, 26, 157, 373, 27, 214, 211, 221, 200, 127, 291, 268, 222, 130, 107, 288, 201, 178, 58, 89, 298, 73, 45, 149, 135, 98, 34, 80, 313, 110, 51, 349, 5, 13, 193, 371, 154, 6, 236, 234, 43, 60, 171, 199, 8, 183 } } } } }, 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 { "30", "1 -0.06", "10 -0.55", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.02", "18 -0.15", "19 0.12", "2 1.5", "20 -0.15", "21 0.1", "22 0.19", "23 -0.15", "24 0.19", "25 -0.15", "26 -0.15", "3 -0.08", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "40 0.15", "41 0.15", "5 -0.19", "6 -0.65", "7 -0.65", "8 -0.57", "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 { 62, 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 { "8", "1 1 hydrophobe", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 3 17 18 20 21 rings", "6 19 22 23 24 25 26 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 3 } } }