PC-Compounds ::= { { id { id cid 71152199 }, 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 }, element { o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 38, 12, 19, 39, 19, 6, 7, 9, 20, 8, 21, 22, 11, 12, 23, 10, 24, 25, 13, 14, 15, 26, 27, 28, 29, 30, 16, 33, 17, 34, 19, 31, 32, 18, 35, 18, 36, 37 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 11, 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, 37, 38, 39 }, conformers { { x { { -1938, 10, -4 }, { 11476, 10, -4 }, { -55865, 10, -4 }, { -54108, 10, -4 }, { 13782, 10, -4 }, { -971, 10, -4 }, { 14923, 10, -4 }, { -10556, 10, -4 }, { 19996, 10, -4 }, { -25086, 10, -4 }, { 29395, 10, -4 }, { 8206, 10, -4 }, { 26522, 10, -4 }, { 19154, 10, -4 }, { -34412, 10, -4 }, { 32209, 10, -4 }, { 2484, 10, -3 }, { 31368, 10, -4 }, { -48936, 10, -4 }, { 19354, 10, -4 }, { -1164, 10, -4 }, { -4887, 10, -4 }, { 9792, 10, -4 }, { -10297, 10, -4 }, { -736, 10, -3 }, { -25664, 10, -4 }, { -28505, 10, -4 }, { 35305, 10, -4 }, { 29738, 10, -4 }, { 34375, 10, -4 }, { -33735, 10, -4 }, { -31319, 10, -4 }, { 27227, 10, -4 }, { 13948, 10, -4 }, { 37284, 10, -4 }, { 24128, 10, -4 }, { 3578, 10, -3 }, { -6286, 10, -4 }, { -65318, 10, -4 } }, y { { 3296, 10, -3 }, { 37328, 10, -4 }, { -17279, 10, -4 }, { 12, 10, -3 }, { 6664, 10, -4 }, { 4958, 10, -4 }, { 16886, 10, -4 }, { -808, 10, -4 }, { -6755, 10, -4 }, { -1648, 10, -4 }, { 19822, 10, -4 }, { 30096, 10, -4 }, { -14331, 10, -4 }, { -11458, 10, -4 }, { -7359, 10, -4 }, { -26612, 10, -4 }, { -23738, 10, -4 }, { -31315, 10, -4 }, { -7533, 10, -4 }, { 10795, 10, -4 }, { -1689, 10, -4 }, { 14568, 10, -4 }, { 13214, 10, -4 }, { 5303, 10, -4 }, { -10902, 10, -4 }, { -7846, 10, -4 }, { 8372, 10, -4 }, { 2317, 10, -3 }, { 27832, 10, -4 }, { 11114, 10, -4 }, { -1475, 10, -4 }, { -17634, 10, -4 }, { -10785, 10, -4 }, { -6137, 10, -4 }, { -32515, 10, -4 }, { -2744, 10, -3 }, { -40885, 10, -4 }, { 4147, 10, -3 }, { -17387, 10, -4 } }, z { { -10043, 10, -4 }, { 7796, 10, -4 }, { -7267, 10, -4 }, { 7205, 10, -4 }, { 6857, 10, -4 }, { 11402, 10, -4 }, { -4849, 10, -4 }, { 861, 10, -4 }, { 3166, 10, -4 }, { 5656, 10, -4 }, { -8963, 10, -4 }, { -1518, 10, -4 }, { 12891, 10, -4 }, { -9938, 10, -4 }, { -504, 10, -3 }, { 951, 10, -3 }, { -13319, 10, -4 }, { -3594, 10, -4 }, { -812, 10, -4 }, { 15386, 10, -4 }, { 20146, 10, -4 }, { 14944, 10, -4 }, { -13799, 10, -4 }, { -8218, 10, -4 }, { -194, 10, -3 }, { 14689, 10, -4 }, { 8533, 10, -4 }, { -364, 10, -4 }, { -16439, 10, -4 }, { -13302, 10, -4 }, { -14257, 10, -4 }, { -7292, 10, -4 }, { 23138, 10, -4 }, { -17813, 10, -4 }, { 17083, 10, -4 }, { -23505, 10, -4 }, { -6223, 10, -4 }, { -7833, 10, -4 }, { -4649, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DB24700000001" }, { 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 { 381862, 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 { 50872, 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 { "11265709 11 18337674088198214858", "116883 192 18194962937536806836", "12293681 25 17338144213731830542", "12363563 72 18336830771185282243", "12553582 1 18192169108597857186", "12730499 353 18118694450746620635", "13083527 12 18335975381888796280", "13533116 47 18337110176937114091", "13899415 180 18263347136472842415", "13955234 65 18268148837185197707", "14004458 79 17975986362391593948", "14178000 15 18411418384327928601", "14863182 85 18411980295542660442", "15885798 251 18267304240240303563", "17539 30 17904197031889635180", "17818456 19 17773610321398642193", "1813 80 18340208479595776499", "20369508 70 18187356623760354331", "20388580 30 18411700954658573195", "20626108 58 18342448214951959083", "20645477 70 18408604794682182683", "20671657 53 18337107874175111211", "21054139 6 17769364256104414983", "21304303 282 16830910306951233868", "21452121 199 18337388236792014000", "22289505 5 18261102002717614517", "2255824 54 18268993253082243861", "23419403 2 17680388300983538700", "23557571 272 18193270789795618506", "23598291 2 18270981045825615729", "3060560 45 18194967567828121668", "314173 41 18409733941384094459", "5281201 14 18333445448551301719", "54040823 5 18408041831685448266", "6025842 7 18266455584899221311", "7364860 26 18339923830543178216", "7471813 234 18189058599262038798", "81228 2 17903925452744421680", "9841814 1 18260259737633494354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 853, 10, -2 }, { 416, 10, -2 }, { 121, 10, -2 }, { 1761, 10, -2 }, { 315, 10, -2 }, { -1, 10, -2 }, { -769, 10, -2 }, { 48, 10, -2 }, { -392, 10, -2 }, { 62, 10, -2 }, { -63, 10, -2 }, { -21, 10, -2 }, { -54, 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 { 741093, 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 { 2139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 363, 324, 356, 161, 370, 297, 144, 181, 255, 177, 243, 307, 359, 182, 36, 75, 267, 393, 225, 373, 184, 270, 367, 311, 391, 339, 390, 103, 384, 342, 257, 19, 329, 82, 221, 158, 360, 220, 226, 388, 337, 111, 323, 211, 174, 71, 166, 99, 354, 399, 93, 318, 190, 126, 240, 326, 264, 335, 382, 3, 343, 165, 331, 344, 250, 396, 45, 310, 278, 178, 377, 163, 92, 10, 125, 284, 73, 210, 155, 192, 365, 239, 114, 86, 246, 392, 131, 14, 266, 203, 330, 138, 46, 315, 260, 362, 117, 217, 216, 312, 372, 314, 204, 380, 65, 122, 313, 332, 95, 378, 222, 376, 195, 94, 347, 218, 135, 293, 175, 206, 13, 289, 25, 200, 34, 298, 375, 193, 189, 355, 116, 286, 188, 265, 139, 371, 306, 364, 150, 316, 201, 88, 79, 199, 252, 47, 128, 248, 145, 49, 299, 38, 272, 154, 385, 27, 341, 53, 72, 66, 213, 333, 69, 87, 180, 287, 402, 153, 101, 383, 6, 400, 63, 41, 202, 244, 120, 386, 351, 24, 51, 54, 401, 109, 37, 179, 172, 228, 30, 319, 325, 4, 309, 48, 187, 207, 198, 258, 132, 171, 67, 219, 133, 186, 214, 283, 279, 107, 269, 142, 292, 29, 321, 369, 209, 334, 183, 143, 285, 129, 320, 251, 58, 308, 134, 167, 274, 80, 241, 90, 26, 374, 113, 256, 21, 35, 8, 185, 42, 300, 140, 281, 403, 232, 398, 9, 358, 124, 276, 302, 234, 361, 194, 254, 379, 164, 5, 227, 55, 242, 271, 261, 151, 205, 368, 11, 149, 268, 235, 212, 62, 91, 50, 259, 280, 22, 162, 2, 366, 44, 121, 68, 106, 327, 130, 15, 83, 17, 78, 236, 296, 77, 305, 96, 303, 295, 348, 102, 328, 89, 345, 294, 336, 338, 148, 262, 317, 104, 350, 208, 304, 229, 169, 56, 141, 245, 381, 70, 196, 7, 357, 322, 81, 230, 288, 23, 233, 52, 176, 31, 389, 97, 137, 346, 397, 168, 156, 231, 18, 387, 191, 110, 123, 76, 60, 74, 223, 147, 112, 247, 20, 395, 57, 152, 100, 119, 263, 275, 84, 224, 197, 277, 98, 159, 33, 301, 273, 290, 157, 249, 16, 118, 28, 160, 43, 394, 352, 64, 59, 282, 61, 85, 146, 40, 237, 108, 238, 215, 291, 105, 173, 340, 127, 353, 32, 136, 349, 12, 253, 115, 39, 170 } } } } }, 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 { "22", "1 -0.65", "12 0.66", "13 -0.15", "14 -0.15", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.5", "4 -0.57", "5 0.14", "7 0.06", "9 -0.14" } }, { 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 { 8, 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 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 12 anion", "3 3 4 19 anion", "3 5 6 7 hydrophobe", "3 8 10 15 hydrophobe", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }