PC-Compounds ::= { { id { id cid 69159707 }, 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 { cl, cl, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16 }, aid2 { 15, 17, 7, 10, 11, 18, 6, 8, 9, 19, 7, 20, 21, 22, 23, 12, 13, 24, 25, 26, 14, 27, 28, 29, 30, 31, 15, 32, 16, 33, 18, 34, 35, 17, 17, 36 }, order { single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, 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 { { 24285, 10, -4 }, { 44645, 10, -4 }, { -25935, 10, -4 }, { -46927, 10, -4 }, { 749, 10, -3 }, { -7468, 10, -4 }, { -1171, 10, -3 }, { 16781, 10, -4 }, { 1074, 10, -3 }, { -28259, 10, -4 }, { -31194, 10, -4 }, { 1654, 10, -3 }, { 25551, 10, -4 }, { -42546, 10, -4 }, { 25069, 10, -4 }, { 3408, 10, -3 }, { 33839, 10, -4 }, { -44983, 10, -4 }, { 9225, 10, -4 }, { -9673, 10, -4 }, { -13433, 10, -4 }, { -5728, 10, -4 }, { -9677, 10, -4 }, { 8658, 10, -4 }, { 4768, 10, -4 }, { 21307, 10, -4 }, { -26164, 10, -4 }, { -21557, 10, -4 }, { -2623, 10, -3 }, { -41964, 10, -4 }, { -29825, 10, -4 }, { 9713, 10, -4 }, { 2585, 10, -3 }, { -44335, 10, -4 }, { -49865, 10, -4 }, { 40849, 10, -4 } }, y { { -28703, 10, -4 }, { -21309, 10, -4 }, { 12066, 10, -4 }, { -29363, 10, -4 }, { 20476, 10, -4 }, { 16946, 10, -4 }, { 15217, 10, -4 }, { 9848, 10, -4 }, { 23216, 10, -4 }, { -2046, 10, -4 }, { 15279, 10, -4 }, { -3089, 10, -4 }, { 13031, 10, -4 }, { -411, 10, -3 }, { -12846, 10, -4 }, { 3274, 10, -4 }, { -9664, 10, -4 }, { -18223, 10, -4 }, { 29866, 10, -4 }, { 799, 10, -3 }, { 25031, 10, -4 }, { 7595, 10, -4 }, { 24742, 10, -4 }, { 14554, 10, -4 }, { 31596, 10, -4 }, { 25833, 10, -4 }, { -8452, 10, -4 }, { -5644, 10, -4 }, { 9548, 10, -4 }, { 13459, 10, -4 }, { 25939, 10, -4 }, { -5618, 10, -4 }, { 23062, 10, -4 }, { 2034, 10, -4 }, { -1021, 10, -4 }, { 5929, 10, -4 } }, z { { 10576, 10, -4 }, { -13465, 10, -4 }, { -7622, 10, -4 }, { 6346, 10, -4 }, { 9295, 10, -4 }, { 7775, 10, -4 }, { -684, 10, -3 }, { 3682, 10, -4 }, { 2403, 10, -3 }, { -4513, 10, -4 }, { -20897, 10, -4 }, { 889, 10, -3 }, { -6688, 10, -4 }, { 453, 10, -4 }, { 3727, 10, -4 }, { -11848, 10, -4 }, { -6642, 10, -4 }, { 3741, 10, -4 }, { 3861, 10, -4 }, { 13682, 10, -4 }, { 12224, 10, -4 }, { -1198, 10, -3 }, { -11914, 10, -4 }, { 30405, 10, -4 }, { 27787, 10, -4 }, { 25294, 10, -4 }, { -13196, 10, -4 }, { 3384, 10, -4 }, { -28816, 10, -4 }, { -21554, 10, -4 }, { -2306, 10, -3 }, { 16965, 10, -4 }, { -10854, 10, -4 }, { 9361, 10, -4 }, { -7086, 10, -4 }, { -19931, 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 "041F4B1B00000004" }, { 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 { 343199, 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 { 20297, 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 { "114674 6 18192986239343119715", "11578080 2 17834650736060224200", "12363563 72 17487595469133908412", "12549972 3 18129359580545608009", "12553582 1 18057036904750640056", "12707595 3 18059281098129940117", "12824470 246 18340211790804558753", "12892183 10 11527649878576965404", "13103583 49 17630913610622888043", "13533116 47 18058167418428506019", "13911882 115 18192156120684715177", "14251731 5 18410860983857375431", "14251751 18 18114451288855840034", "14251764 30 17631754723479334838", "14252887 29 17632569453395601296", "15342816 4 16952796510098678281", "15664445 248 17459747215067585885", "193927 3 17988089872526836254", "20626108 58 17677874782815617722", "20645477 70 17915998292291797885", "20693207 138 18407754850655453605", "21713013 43 18260550008945729205", "23379529 103 18270412602530616254", "235170 7 17095514128284969967", "23559900 14 18261382365234374965", "2838139 119 15864655898580981958", "2871803 45 18187081788829222855", "3737641 26 18336562589448779579", "6049 1 18339348752035051797", "6786 2 16479075360702167184", "81228 2 15679363209228184624", "94968 8 18339927120403529433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36421, 10, -2 }, { 914, 10, -2 }, { 33, 10, -1 }, { 173, 10, -2 }, { 691, 10, -2 }, { 147, 10, -2 }, { 9, 10, -2 }, { 799, 10, -2 }, { -269, 10, -2 }, { 5, 10, -1 }, { 13, 10, -1 }, { -32, 10, -2 }, { -84, 10, -2 }, { 169, 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 { 71192, 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 { 2187, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 131, 37, 224, 203, 338, 300, 166, 233, 54, 284, 322, 248, 339, 174, 287, 306, 172, 262, 356, 318, 267, 40, 167, 231, 122, 304, 397, 97, 408, 385, 215, 222, 118, 279, 29, 142, 301, 109, 214, 180, 239, 211, 155, 372, 290, 116, 369, 364, 344, 58, 269, 198, 36, 241, 173, 295, 92, 161, 160, 84, 24, 328, 126, 321, 314, 145, 85, 151, 363, 400, 125, 349, 371, 73, 223, 98, 199, 409, 383, 376, 78, 210, 178, 34, 114, 366, 353, 137, 244, 182, 206, 191, 107, 225, 218, 308, 380, 59, 176, 365, 171, 226, 255, 310, 204, 38, 156, 238, 398, 348, 331, 396, 28, 46, 278, 147, 53, 402, 219, 394, 183, 100, 120, 187, 3, 299, 313, 162, 368, 312, 39, 102, 148, 134, 48, 235, 392, 302, 200, 311, 403, 195, 94, 326, 340, 213, 256, 205, 69, 274, 12, 330, 196, 261, 320, 93, 207, 305, 293, 80, 186, 175, 285, 154, 51, 143, 216, 357, 115, 292, 111, 257, 165, 395, 243, 332, 217, 153, 355, 23, 352, 316, 31, 362, 303, 230, 317, 387, 22, 18, 177, 288, 113, 103, 164, 5, 140, 192, 389, 119, 289, 250, 325, 378, 232, 220, 361, 25, 110, 123, 367, 406, 298, 319, 228, 282, 283, 14, 81, 271, 83, 382, 346, 221, 336, 19, 90, 329, 27, 254, 379, 188, 386, 44, 208, 128, 168, 189, 374, 184, 201, 35, 342, 253, 404, 60, 360, 17, 393, 240, 358, 246, 296, 135, 359, 91, 63, 251, 324, 57, 157, 249, 99, 41, 1, 146, 242, 258, 185, 373, 334, 259, 323, 62, 229, 138, 112, 50, 141, 388, 399, 130, 193, 56, 294, 104, 61, 377, 71, 265, 275, 20, 11, 307, 405, 124, 74, 67, 70, 286, 390, 375, 181, 7, 52, 202, 309, 49, 276, 89, 281, 159, 252, 66, 77, 105, 169, 96, 95, 42, 337, 152, 121, 273, 272, 277, 129, 237, 76, 149, 291, 108, 2, 350, 197, 407, 227, 30, 55, 86, 26, 68, 236, 327, 381, 212, 260, 117, 47, 280, 297, 127, 245, 354, 190, 16, 345, 209, 88, 384, 341, 65, 263, 136, 133, 247, 264, 270, 179, 82, 391, 139, 64, 33, 343, 266, 106, 87, 75, 72, 268, 170, 234, 45, 21, 8, 315, 351, 335, 333, 6, 158, 79, 347, 43, 13, 194, 9, 144, 132, 10, 15, 101, 32, 150, 401, 370, 163 } } } } }, 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 { "19", "1 -0.18", "10 0.27", "11 0.27", "12 -0.15", "13 -0.15", "14 0.2", "15 0.18", "16 -0.15", "17 0.18", "18 0.36", "2 -0.18", "3 -0.81", "32 0.15", "33 0.15", "36 0.15", "4 -0.56", "5 0.14", "7 0.27", "8 -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 { 6, 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 { "4", "1 3 cation", "1 4 acceptor", "1 9 hydrophobe", "6 8 12 13 15 16 17 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 1 } } }