PC-Compounds ::= { { id { id cid 40326 }, 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 }, element { cl, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 13, 12, 14, 12, 18, 21, 7, 8, 9, 10, 8, 11, 27, 12, 28, 29, 30, 31, 32, 33, 34, 13, 35, 15, 36, 37, 16, 17, 18, 38, 19, 39, 20, 20, 40, 41, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 12, below 28, 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 }, conformers { { x { { 3223, 10, -3 }, { 3419, 10, -3 }, { 446, 10, -3 }, { 19259, 10, -4 }, { -38033, 10, -4 }, { 35886, 10, -4 }, { 24809, 10, -4 }, { 26707, 10, -4 }, { 49857, 10, -4 }, { 3474, 10, -3 }, { 27765, 10, -4 }, { 16549, 10, -4 }, { 31014, 10, -4 }, { -5907, 10, -4 }, { -18406, 10, -4 }, { -22422, 10, -4 }, { -26079, 10, -4 }, { -34111, 10, -4 }, { -37769, 10, -4 }, { -41785, 10, -4 }, { -28396, 10, -4 }, { -19482, 10, -4 }, { -27931, 10, -4 }, { -9775, 10, -4 }, { -18224, 10, -4 }, { -9146, 10, -4 }, { 1653, 10, -3 }, { 30876, 10, -4 }, { 53296, 10, -4 }, { 51053, 10, -4 }, { 56656, 10, -4 }, { 39913, 10, -4 }, { 3931, 10, -3 }, { 24374, 10, -4 }, { 27096, 10, -4 }, { -2752, 10, -4 }, { -7749, 10, -4 }, { -16536, 10, -4 }, { -23084, 10, -4 }, { -43746, 10, -4 }, { -50898, 10, -4 }, { -19905, 10, -4 }, { -34988, 10, -4 }, { -2733, 10, -4 }, { -17731, 10, -4 }, { -159, 10, -3 } }, y { { 20378, 10, -4 }, { 37987, 10, -4 }, { -19145, 10, -4 }, { -34098, 10, -4 }, { 7756, 10, -4 }, { -11656, 10, -4 }, { -1646, 10, -4 }, { -12335, 10, -4 }, { -6758, 10, -4 }, { -22532, 10, -4 }, { 12108, 10, -4 }, { -23134, 10, -4 }, { 22276, 10, -4 }, { -28873, 10, -4 }, { -23061, 10, -4 }, { -10214, 10, -4 }, { -30472, 10, -4 }, { -4778, 10, -4 }, { -25036, 10, -4 }, { -12189, 10, -4 }, { 17698, 10, -4 }, { 18676, 10, -4 }, { 26394, 10, -4 }, { 28691, 10, -4 }, { 36408, 10, -4 }, { 37557, 10, -4 }, { -2495, 10, -4 }, { -953, 10, -3 }, { -1339, 10, -4 }, { -201, 10, -4 }, { -15215, 10, -4 }, { -19689, 10, -4 }, { -31776, 10, -4 }, { -24737, 10, -4 }, { 1428, 10, -3 }, { -37665, 10, -4 }, { -31889, 10, -4 }, { -4652, 10, -4 }, { -40498, 10, -4 }, { -30806, 10, -4 }, { -8006, 10, -4 }, { 12045, 10, -4 }, { 25508, 10, -4 }, { 29614, 10, -4 }, { 4331, 10, -3 }, { 45355, 10, -4 } }, z { { -22091, 10, -4 }, { 1519, 10, -4 }, { 5696, 10, -4 }, { 15304, 10, -4 }, { 2365, 10, -4 }, { -2066, 10, -4 }, { -566, 10, -4 }, { 9717, 10, -4 }, { -231, 10, -4 }, { -12225, 10, -4 }, { 3158, 10, -4 }, { 10618, 10, -4 }, { -497, 10, -3 }, { 6151, 10, -4 }, { 46, 10, -3 }, { 412, 10, -3 }, { -8527, 10, -4 }, { -1207, 10, -4 }, { -13853, 10, -4 }, { -10193, 10, -4 }, { 2585, 10, -4 }, { -7946, 10, -4 }, { 13331, 10, -4 }, { -7725, 10, -4 }, { 13552, 10, -4 }, { 3024, 10, -4 }, { -7539, 10, -4 }, { 19348, 10, -4 }, { -9105, 10, -4 }, { 8463, 10, -4 }, { 1314, 10, -4 }, { -21458, 10, -4 }, { -8529, 10, -4 }, { -14992, 10, -4 }, { 13816, 10, -4 }, { 405, 10, -4 }, { 16533, 10, -4 }, { 11379, 10, -4 }, { -11461, 10, -4 }, { -20848, 10, -4 }, { -14378, 10, -4 }, { -16537, 10, -4 }, { 21535, 10, -4 }, { -15941, 10, -4 }, { 21924, 10, -4 }, { 3193, 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 "00009D8600000005" }, { 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 { 726506, 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 { 25372, 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 { "10498660 4 18191864737097464382", "10708813 3 18263649454820260828", "10871710 139 18338517443987367059", "11513181 2 18201165450354291294", "12038231 1 18337390542820466104", "12156800 1 14003066232404271549", "12553582 1 18122354741813699953", "12788726 201 18270978915680462453", "12978246 48 18050001099932834913", "13122387 1 17760366587202716280", "13140716 1 18335143141127132258", "13402501 40 17548130494866806216", "14114207 22 15743231533203059609", "14117953 113 17329133681777399581", "14363568 33 16470389747223543795", "14466204 15 18262508209754983882", "14790565 3 18270405984698123913", "14931854 50 18192991753890814701", "151778 21 17261599469943925025", "17977149 70 17475254405027535550", "19311894 1 17981327789953520462", "19930381 70 17907291401413419235", "20764821 26 18338238266633920736", "20775438 99 16687352575698276991", "21857420 4 15113892041136802206", "21864079 5 18336828585104938027", "22113638 7 17832693583064350785", "238918 7 15238875082718145915", "392239 28 18126002912942526088", "463206 1 18266179615880530497", "5048184 11 17907580229110487681", "57527585 103 17387710515554390648", "5895379 119 18341886343330708778", "70634741 139 15810062203366502117", "7097593 13 18120091680548311260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5212, 10, -1 }, { 868, 10, -2 }, { 584, 10, -2 }, { 142, 10, -2 }, { 231, 10, -2 }, { 276, 10, -2 }, { -3, 10, -1 }, { -125, 10, -2 }, { -222, 10, -2 }, { -4, 10, -1 }, { 105, 10, -2 }, { 28, 10, -2 }, { 3, 10, -2 }, { -216, 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 { 1094316, 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 { 2959, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 38, 121, 150, 238, 196, 223, 142, 191, 109, 286, 137, 233, 182, 127, 1, 76, 117, 90, 10, 81, 166, 151, 219, 299, 80, 171, 130, 319, 241, 15, 8, 321, 252, 128, 305, 181, 2, 29, 110, 271, 222, 216, 6, 129, 376, 351, 74, 136, 236, 206, 211, 200, 9, 342, 312, 104, 47, 261, 18, 285, 32, 316, 148, 253, 20, 320, 116, 19, 203, 267, 114, 307, 124, 157, 82, 189, 105, 175, 61, 146, 213, 268, 54, 180, 111, 270, 231, 101, 308, 34, 302, 14, 210, 192, 93, 277, 112, 361, 169, 374, 45, 269, 160, 363, 254, 60, 278, 154, 63, 215, 7, 243, 249, 99, 357, 28, 262, 21, 87, 336, 186, 256, 3, 86, 276, 56, 23, 94, 348, 242, 98, 59, 27, 199, 379, 83, 217, 35, 354, 16, 78, 340, 41, 72, 297, 165, 152, 240, 85, 24, 126, 356, 40, 205, 251, 279, 113, 314, 204, 202, 281, 292, 91, 190, 187, 344, 310, 209, 350, 106, 31, 335, 70, 364, 298, 195, 84, 49, 343, 227, 69, 102, 71, 4, 147, 287, 234, 134, 115, 193, 57, 377, 42, 172, 89, 62, 345, 301, 288, 66, 257, 194, 163, 284, 349, 259, 248, 77, 46, 12, 331, 337, 36, 17, 355, 64, 51, 176, 341, 246, 304, 294, 132, 65, 33, 55, 138, 95, 141, 125, 266, 250, 323, 367, 92, 139, 58, 73, 103, 212, 44, 225, 50, 313, 221, 332, 255, 324, 135, 378, 201, 330, 328, 39, 96, 30, 245, 275, 311, 170, 325, 133, 118, 123, 185, 100, 207, 273, 333, 230, 162, 293, 188, 155, 48, 11, 264, 375, 119, 239, 309, 52, 229, 97, 347, 265, 177, 214, 149, 174, 369, 244, 353, 107, 22, 173, 334, 25, 359, 318, 373, 88, 26, 131, 346, 75, 237, 322, 280, 232, 260, 164, 68, 168, 167, 108, 79, 247, 296, 122, 274, 43, 218, 53, 235, 290, 198, 295, 184, 156, 263, 179, 282, 67, 370, 372, 272, 224, 289, 159, 358, 326, 329, 300, 368, 303, 161, 208, 352, 338, 258, 120, 317, 283, 183, 178, 140, 339, 197, 158, 371, 144, 360, 365, 143, 226, 306, 220, 228, 37, 362, 13, 145, 291, 153, 315, 327, 366 } } } } }, 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 { "38", "1 -0.14", "10 0.09", "11 -0.19", "12 0.72", "13 0.28", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.14", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.1", "28 0.1", "3 -0.43", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.17", "6 -0.19", "7 -0.06", "8 -0.1", "9 0.09" } }, { 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 { 76, 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 { "5", "1 4 acceptor", "1 5 acceptor", "3 6 9 10 hydrophobe", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }