PC-Compounds ::= { { id { id cid 20923124 }, 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 }, element { s, o, o, o, o, 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, 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, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 13, 16, 32, 15, 18, 31, 33, 11, 15, 18, 22, 38, 20, 28, 12, 34, 35, 14, 19, 14, 16, 36, 17, 21, 20, 24, 20, 21, 37, 39, 23, 40, 41, 26, 27, 25, 42, 28, 43, 29, 44, 30, 45, 46, 31, 47, 31, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -36456, 10, -4 }, { -40387, 10, -4 }, { -31263, 10, -4 }, { -50097, 10, -4 }, { 26748, 10, -4 }, { 16277, 10, -4 }, { 8008, 10, -4 }, { 1819, 10, -3 }, { -3453, 10, -3 }, { 3971, 10, -3 }, { 7025, 10, -4 }, { -5607, 10, -4 }, { -25848, 10, -4 }, { -14113, 10, -4 }, { 26688, 10, -4 }, { -28989, 10, -4 }, { 36386, 10, -4 }, { 21506, 10, -4 }, { -8663, 10, -4 }, { 3324, 10, -3 }, { -20395, 10, -4 }, { -21258, 10, -4 }, { -13473, 10, -4 }, { 47169, 10, -4 }, { 54388, 10, -4 }, { -109, 10, -4 }, { -19705, 10, -4 }, { 50332, 10, -4 }, { 7128, 10, -4 }, { -12468, 10, -4 }, { 949, 10, -4 }, { -52064, 10, -4 }, { 21682, 10, -4 }, { 5564, 10, -4 }, { 954, 10, -3 }, { -11495, 10, -4 }, { -205, 10, -3 }, { -41579, 10, -4 }, { -22765, 10, -4 }, { -15793, 10, -4 }, { -22616, 10, -4 }, { 49985, 10, -4 }, { 63011, 10, -4 }, { 4819, 10, -4 }, { -30094, 10, -4 }, { 55803, 10, -4 }, { 17539, 10, -4 }, { -17328, 10, -4 }, { -60757, 10, -4 }, { -53341, 10, -4 }, { -51508, 10, -4 }, { 25783, 10, -4 }, { 22595, 10, -4 }, { 27569, 10, -4 } }, y { { -14621, 10, -4 }, { 8767, 10, -4 }, { -27006, 10, -4 }, { -14231, 10, -4 }, { 912, 10, -4 }, { -27996, 10, -4 }, { 37239, 10, -4 }, { -15139, 10, -4 }, { -2136, 10, -4 }, { -13044, 10, -4 }, { -20304, 10, -4 }, { -12613, 10, -4 }, { -9468, 10, -4 }, { -16616, 10, -4 }, { -5251, 10, -4 }, { 1631, 10, -4 }, { -3234, 10, -4 }, { -19558, 10, -4 }, { -1565, 10, -4 }, { -11831, 10, -4 }, { 5583, 10, -4 }, { 609, 10, -4 }, { 1036, 10, -3 }, { 5203, 10, -4 }, { 4449, 10, -4 }, { 7821, 10, -4 }, { 21818, 10, -4 }, { -467, 10, -3 }, { 16873, 10, -4 }, { 30871, 10, -4 }, { 28398, 10, -4 }, { 4654, 10, -4 }, { 34097, 10, -4 }, { -30874, 10, -4 }, { -19869, 10, -4 }, { -25265, 10, -4 }, { 1618, 10, -4 }, { 5307, 10, -4 }, { 14233, 10, -4 }, { -88, 10, -2 }, { 4821, 10, -4 }, { 12134, 10, -4 }, { 10826, 10, -4 }, { -1066, 10, -4 }, { 24027, 10, -4 }, { -5414, 10, -4 }, { 14516, 10, -4 }, { 39842, 10, -4 }, { 5897, 10, -4 }, { 11183, 10, -4 }, { -5719, 10, -4 }, { 42266, 10, -4 }, { 24979, 10, -4 }, { 33684, 10, -4 } }, z { { -9469, 10, -4 }, { 9107, 10, -4 }, { -151, 10, -2 }, { -4398, 10, -4 }, { 26064, 10, -4 }, { -865, 10, -3 }, { 4726, 10, -4 }, { 11029, 10, -4 }, { -20971, 10, -4 }, { -17059, 10, -4 }, { 18691, 10, -4 }, { 16097, 10, -4 }, { 3451, 10, -4 }, { 5861, 10, -4 }, { 15574, 10, -4 }, { 11293, 10, -4 }, { 4853, 10, -4 }, { -1619, 10, -4 }, { 23957, 10, -4 }, { -5434, 10, -4 }, { 21545, 10, -4 }, { -26661, 10, -4 }, { -1831, 10, -3 }, { 3621, 10, -4 }, { -8299, 10, -4 }, { -15458, 10, -4 }, { -1351, 10, -3 }, { -18155, 10, -4 }, { -7695, 10, -4 }, { -5749, 10, -4 }, { -2842, 10, -4 }, { 16187, 10, -4 }, { 7319, 10, -4 }, { 16153, 10, -4 }, { 29358, 10, -4 }, { -162, 10, -4 }, { 31965, 10, -4 }, { -21585, 10, -4 }, { 27678, 10, -4 }, { -27958, 10, -4 }, { -36689, 10, -4 }, { 11454, 10, -4 }, { -994, 10, -3 }, { -19286, 10, -4 }, { -15775, 10, -4 }, { -27503, 10, -4 }, { -5992, 10, -4 }, { -2015, 10, -4 }, { 9671, 10, -4 }, { 24877, 10, -4 }, { 19665, 10, -4 }, { 13348, 10, -4 }, { 13281, 10, -4 }, { -1906, 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 "013F42F400000012" }, { 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 { 912802, 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 { 61034, 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 { "12467345 10 17775009019783319761", "12553582 1 18335137587618308629", "12596599 1 18342446084505417323", "12788726 201 18188772730075173080", "13224815 77 17822009757647640942", "13583140 156 16415476081814283787", "13726171 33 15719112444251960957", "13911987 19 17604160310306336622", "14787075 74 18187368744183956676", "14840074 17 18262249883886763207", "15721738 202 18053379079248703863", "17357779 13 18187368748378768368", "20691752 17 16806445997086402481", "20764821 26 17969200369883002104", "23559900 14 16988842765643087050", "35225 105 17686625636646979980", "392239 28 18335688482310797192", "4112364 45 18269014050401387537", "6287921 2 17986946543252289850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63282, 10, -2 }, { 916, 10, -2 }, { 331, 10, -2 }, { 252, 10, -2 }, { 345, 10, -2 }, { 244, 10, -2 }, { 0, 10, 0 }, { -209, 10, -2 }, { -181, 10, -2 }, { 14, 10, -2 }, { 5, 10, -2 }, { -84, 10, -2 }, { -36, 10, -2 }, { 11, 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 { 1377861, 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 { 3478, 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 { 18, 418, 17, 435, 100, 291, 231, 443, 241, 237, 139, 334, 140, 311, 422, 148, 337, 162, 216, 346, 300, 349, 421, 294, 366, 327, 301, 161, 442, 4, 89, 53, 302, 281, 152, 171, 382, 445, 338, 192, 389, 384, 372, 183, 353, 129, 273, 155, 395, 304, 330, 457, 433, 198, 245, 296, 215, 386, 41, 1, 420, 62, 233, 385, 177, 5, 57, 411, 262, 123, 25, 419, 128, 453, 261, 347, 266, 194, 199, 246, 295, 185, 426, 141, 412, 136, 254, 383, 355, 288, 462, 446, 7, 239, 359, 388, 54, 405, 46, 358, 158, 458, 200, 263, 376, 44, 290, 160, 212, 109, 275, 210, 175, 409, 166, 432, 340, 68, 264, 391, 257, 251, 49, 394, 118, 256, 144, 3, 459, 80, 202, 122, 247, 101, 317, 50, 179, 107, 204, 303, 375, 456, 248, 35, 207, 333, 416, 431, 417, 230, 293, 400, 255, 440, 285, 406, 48, 272, 284, 374, 94, 369, 45, 153, 121, 298, 117, 127, 40, 450, 47, 124, 309, 189, 174, 168, 397, 448, 188, 104, 10, 312, 364, 271, 195, 313, 325, 305, 213, 414, 428, 167, 214, 61, 399, 253, 187, 308, 111, 396, 249, 164, 403, 24, 39, 151, 277, 341, 323, 169, 392, 238, 9, 368, 363, 283, 234, 59, 102, 449, 225, 282, 357, 316, 78, 137, 314, 16, 23, 208, 455, 156, 332, 96, 243, 66, 377, 120, 321, 172, 43, 84, 350, 430, 402, 20, 69, 147, 232, 143, 64, 157, 339, 436, 345, 299, 6, 292, 329, 65, 130, 159, 371, 63, 67, 408, 393, 437, 93, 205, 365, 14, 258, 15, 99, 51, 91, 223, 103, 407, 21, 181, 112, 274, 343, 220, 154, 235, 83, 320, 138, 180, 211, 142, 125, 186, 33, 193, 335, 73, 280, 390, 229, 36, 460, 322, 132, 342, 439, 182, 423, 56, 360, 71, 165, 260, 37, 287, 95, 352, 441, 331, 351, 88, 454, 410, 150, 126, 191, 361, 19, 373, 29, 98, 370, 30, 413, 427, 452, 119, 196, 70, 8, 79, 206, 362, 378, 86, 324, 90, 12, 242, 279, 197, 398, 97, 176, 85, 265, 451, 77, 269, 134, 354, 444, 222, 60, 114, 401, 13, 236, 26, 87, 34, 278, 461, 387, 201, 424, 170, 344, 173, 244, 434, 113, 110, 145, 221, 219, 184, 27, 429, 218, 76, 22, 38, 307, 381, 336, 81, 289, 379, 106, 116, 276, 92, 28, 404, 74, 203, 268, 226, 318, 438, 190, 252, 32, 328, 105, 75, 224, 11, 425, 286, 267, 133, 2, 447, 326, 131, 58, 135, 52, 348, 217, 82, 42, 108, 55, 115, 149, 31, 315, 270, 72, 297, 209, 163, 146, 415, 380, 319, 240, 250, 178, 310, 259, 228, 367, 227, 306, 356 } } } } }, 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 { "44", "1 1.45", "10 -0.62", "11 0.44", "12 -0.14", "13 -0.01", "14 -0.15", "15 0.54", "16 0.08", "17 0.09", "18 0.54", "19 -0.15", "2 -0.36", "20 0.4", "21 -0.15", "22 0.5", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "36 0.15", "37 0.15", "38 0.42", "39 0.15", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.42", "9 -0.91" } }, { 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 { 82, 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 { "12", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 8 15 17 18 20 rings", "6 10 17 20 24 25 28 rings", "6 12 13 14 16 19 21 rings", "6 23 26 27 29 30 31 rings" } } }, count { heavy-atom 33, 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 1 } } }