PC-Compounds ::= { { id { id cid 911921 }, 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 }, element { s, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 12, 12, 12, 14, 14, 14, 16, 16, 16 }, aid2 { 13, 16, 9, 10, 20, 11, 14, 15, 10, 11, 10, 13, 11, 13, 15, 17, 12, 18, 19, 21, 22, 23, 17, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, triple, triple, single, single, single, 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 }, conformers { { x { { -15628, 10, -4 }, { -22308, 10, -4 }, { 21557, 10, -4 }, { -267, 10, -4 }, { -18641, 10, -4 }, { 38, 10, -2 }, { 38897, 10, -4 }, { 31624, 10, -4 }, { -36751, 10, -4 }, { -13652, 10, -4 }, { 7688, 10, -4 }, { -43719, 10, -4 }, { -9496, 10, -4 }, { 26818, 10, -4 }, { 31142, 10, -4 }, { -30557, 10, -4 }, { 29494, 10, -4 }, { -39136, 10, -4 }, { -40578, 10, -4 }, { -18424, 10, -4 }, { -41676, 10, -4 }, { -40264, 10, -4 }, { -54547, 10, -4 }, { 36174, 10, -4 }, { 20091, 10, -4 }, { -38006, 10, -4 }, { -3487, 10, -3 }, { -28095, 10, -4 } }, y { { -32877, 10, -4 }, { 16567, 10, -4 }, { 64, 10, -4 }, { 8614, 10, -4 }, { -6489, 10, -4 }, { -14931, 10, -4 }, { -19487, 10, -4 }, { 24762, 10, -4 }, { 15157, 10, -4 }, { 6127, 10, -4 }, { -2192, 10, -4 }, { 28602, 10, -4 }, { -16318, 10, -4 }, { 13458, 10, -4 }, { -10858, 10, -4 }, { -29948, 10, -4 }, { 19749, 10, -4 }, { 10751, 10, -4 }, { 8449, 10, -4 }, { 25836, 10, -4 }, { 33199, 10, -4 }, { 35515, 10, -4 }, { 27409, 10, -4 }, { 13016, 10, -4 }, { 19681, 10, -4 }, { -24421, 10, -4 }, { -39572, 10, -4 }, { -24377, 10, -4 } }, z { { -2091, 10, -4 }, { 271, 10, -3 }, { 4594, 10, -4 }, { 3702, 10, -4 }, { 525, 10, -4 }, { 149, 10, -3 }, { 3921, 10, -4 }, { -16716, 10, -4 }, { 1346, 10, -4 }, { 231, 10, -3 }, { 3195, 10, -4 }, { 2564, 10, -4 }, { 224, 10, -4 }, { 6477, 10, -4 }, { 4211, 10, -4 }, { -11995, 10, -4 }, { -6469, 10, -4 }, { -8403, 10, -4 }, { 9126, 10, -4 }, { 4012, 10, -4 }, { 12292, 10, -4 }, { -5194, 10, -4 }, { 1531, 10, -4 }, { 12207, 10, -4 }, { 12498, 10, -4 }, { -6206, 10, -4 }, { -14876, 10, -4 }, { -21075, 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 "000DEA3100000007" }, { 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 { 374376, 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 { 35562, 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 { "10756046 5 18338806705697555222", "12173636 292 18340762732430087373", "12553582 1 17835238230991787883", "12788726 201 18192982940876762587", "13140716 1 18409442570744049290", "13583140 156 17240755126262817201", "13836976 161 18267863874711119869", "14115302 16 18272648996232709400", "14178342 30 18194666280241231688", "16945 1 18050565450024339538", "20645476 183 18409459076139785228", "20645477 70 17690272717539096005", "20671657 1 18335708225959133956", "20711985 365 18412539942023133635", "21501502 16 18410572933195914386", "21524375 3 18264489486299360673", "22620623 9 17844541104642940293", "23402539 116 17914879964158739205", "23557571 272 18059011808465876848", "23558518 356 18334571390844049074", "23559900 14 18059002896915386978", "23598291 2 18261106404937493910", "25147074 1 18261666069325089520", "3060560 45 18122622743361776703", "352729 6 18343022147178772163", "53777708 50 18336264647530188130", "58051976 378 18050286165887144686", "68521 5 18052539056538133455", "7164475 11 18340196518016866271", "7364860 26 17621598311767842203", "7832392 63 18335706057095452268", "81228 2 18191853729555045563", "9999458 23 17968948469776343345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31883, 10, -2 }, { 722, 10, -2 }, { 41, 10, -1 }, { 93, 10, -2 }, { 29, 10, -2 }, { 121, 10, -2 }, { 34, 10, -2 }, { -359, 10, -2 }, { 62, 10, -2 }, { -35, 10, -1 }, { 9, 10, -1 }, { 46, 10, -2 }, { -19, 10, -2 }, { -203, 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 { 623528, 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 { 1899, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 135, 325, 294, 327, 178, 323, 303, 343, 236, 250, 206, 121, 237, 146, 336, 280, 299, 215, 337, 274, 141, 340, 156, 256, 265, 214, 284, 113, 248, 144, 330, 150, 308, 125, 205, 347, 100, 295, 203, 263, 140, 166, 222, 318, 266, 57, 341, 107, 260, 220, 138, 331, 257, 109, 344, 132, 243, 335, 314, 169, 311, 112, 273, 233, 312, 171, 290, 118, 177, 27, 319, 281, 329, 221, 18, 200, 277, 279, 75, 173, 305, 189, 234, 285, 282, 246, 328, 204, 270, 223, 22, 297, 76, 296, 326, 68, 172, 307, 83, 231, 268, 278, 60, 145, 105, 213, 130, 126, 272, 339, 315, 91, 229, 148, 123, 275, 158, 131, 184, 95, 334, 157, 96, 345, 351, 262, 31, 241, 244, 269, 124, 85, 90, 301, 77, 88, 142, 245, 17, 267, 309, 67, 251, 110, 147, 103, 72, 226, 258, 108, 259, 320, 240, 160, 293, 349, 63, 230, 321, 87, 292, 101, 159, 338, 92, 300, 168, 283, 228, 253, 255, 106, 36, 136, 304, 227, 208, 225, 286, 80, 209, 111, 317, 289, 181, 30, 74, 218, 264, 188, 139, 191, 154, 348, 310, 65, 28, 247, 15, 122, 239, 291, 192, 254, 242, 185, 153, 137, 129, 271, 287, 143, 117, 51, 174, 128, 324, 49, 43, 82, 313, 219, 79, 84, 98, 249, 89, 119, 342, 167, 10, 332, 333, 350, 93, 61, 302, 115, 235, 97, 306, 19, 170, 207, 5, 180, 133, 179, 152, 24, 193, 73, 238, 86, 288, 276, 155, 210, 62, 13, 252, 182, 35, 190, 194, 104, 21, 120, 187, 211, 212, 42, 116, 161, 71, 56, 127, 202, 316, 1, 164, 195, 64, 322, 217, 2, 175, 232, 23, 216, 199, 201, 197, 163, 47, 44, 102, 183, 34, 26, 346, 39, 50, 41, 48, 134, 261, 46, 55, 149, 11, 20, 59, 162, 186, 198, 25, 45, 29, 14, 16, 114, 70, 52, 78, 8, 32, 12, 3, 298, 33, 196, 37, 38, 58, 176, 94, 9, 66, 224, 99, 81, 4, 54, 165, 69, 6, 40, 53, 151 } } } } }, 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 { "17", "1 -0.33", "10 0.72", "11 0.72", "13 0.72", "14 0.57", "15 0.62", "16 0.23", "17 0.36", "2 -0.87", "20 0.4", "3 -0.53", "4 -0.62", "5 -0.62", "6 -0.62", "7 -0.56", "8 -0.56", "9 0.37" } }, { 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 { 5, 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 { "7", "1 16 hydrophobe", "1 2 donor", "1 7 acceptor", "1 8 acceptor", "4 2 4 5 10 cation", "4 3 4 6 11 cation", "6 4 5 6 10 11 13 rings" } } }, count { heavy-atom 17, 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 4 } } }