PC-Compound ::= { id { id cid 314444 }, 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 { o, o, o, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 13, 14, 10, 17, 12, 40, 14, 18, 15, 41, 16, 17, 18, 11, 16, 39, 11, 12, 32, 14, 33, 13, 34, 15, 35, 36, 37, 38, 19, 20, 21, 42, 43, 44, 22, 23, 24, 25, 26, 45, 27, 46, 28, 47, 29, 48, 30, 49, 30, 50, 31, 51, 31, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 4, bottom 11, below 36, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -194, 10, -2 }, { -6048, 10, -4 }, { -20817, 10, -4 }, { -1053, 10, -4 }, { -13675, 10, -4 }, { -3705, 10, -3 }, { -1034, 10, -3 }, { 951, 10, -4 }, { -35537, 10, -4 }, { -19752, 10, -4 }, { -21543, 10, -4 }, { -23745, 10, -4 }, { -16487, 10, -4 }, { -1525, 10, -3 }, { -20903, 10, -4 }, { -42076, 10, -4 }, { -2755, 10, -4 }, { 581, 10, -3 }, { -5663, 10, -3 }, { 11678, 10, -4 }, { 20419, 10, -4 }, { 17189, 10, -4 }, { 19731, 10, -4 }, { 29399, 10, -4 }, { 25164, 10, -4 }, { 3075, 10, -3 }, { 33292, 10, -4 }, { 43123, 10, -4 }, { 38888, 10, -4 }, { 388, 10, -2 }, { 47867, 10, -4 }, { -26096, 10, -4 }, { -16467, 10, -4 }, { -34575, 10, -4 }, { -5626, 10, -4 }, { -18645, 10, -4 }, { -18932, 10, -4 }, { -31562, 10, -4 }, { -40896, 10, -4 }, { -25743, 10, -4 }, { -16654, 10, -4 }, { -62078, 10, -4 }, { -57812, 10, -4 }, { -60771, 10, -4 }, { 11089, 10, -4 }, { 1587, 10, -3 }, { 2586, 10, -3 }, { 18406, 10, -4 }, { 35043, 10, -4 }, { 39569, 10, -4 }, { 50115, 10, -4 }, { 42586, 10, -4 }, { 49361, 10, -4 }, { 58552, 10, -4 } }, y { { -20761, 10, -4 }, { 11869, 10, -4 }, { 5916, 10, -4 }, { -12265, 10, -4 }, { -36017, 10, -4 }, { 20173, 10, -4 }, { 31997, 10, -4 }, { -35195, 10, -4 }, { -1, 10, -2 }, { 8065, 10, -4 }, { 672, 10, -4 }, { -888, 10, -4 }, { -14369, 10, -4 }, { -13364, 10, -4 }, { -2392, 10, -3 }, { 9768, 10, -4 }, { 24113, 10, -4 }, { -24002, 10, -4 }, { 6572, 10, -4 }, { 26857, 10, -4 }, { -21499, 10, -4 }, { 3894, 10, -3 }, { 17352, 10, -4 }, { -30514, 10, -4 }, { -1013, 10, -3 }, { 41518, 10, -4 }, { 19932, 10, -4 }, { -28162, 10, -4 }, { -7779, 10, -4 }, { 32015, 10, -4 }, { -16795, 10, -4 }, { 17023, 10, -4 }, { 6399, 10, -4 }, { -2623, 10, -4 }, { -13046, 10, -4 }, { -18953, 10, -4 }, { -1974, 10, -3 }, { -26267, 10, -4 }, { -7996, 10, -4 }, { 14299, 10, -4 }, { -41952, 10, -4 }, { 8017, 10, -4 }, { -3775, 10, -4 }, { 13204, 10, -4 }, { 46472, 10, -4 }, { 781, 10, -3 }, { -39398, 10, -4 }, { -2987, 10, -4 }, { 50923, 10, -4 }, { 12526, 10, -4 }, { -35176, 10, -4 }, { 1069, 10, -4 }, { 34017, 10, -4 }, { -1496, 10, -3 } }, z { { -42, 10, -2 }, { -711, 10, -3 }, { -29562, 10, -4 }, { 8125, 10, -4 }, { -26367, 10, -4 }, { 226, 10, -2 }, { 3202, 10, -4 }, { 7773, 10, -4 }, { 11258, 10, -4 }, { -5647, 10, -4 }, { 768, 10, -3 }, { -17418, 10, -4 }, { -16669, 10, -4 }, { 7305, 10, -4 }, { -2772, 10, -3 }, { 18436, 10, -4 }, { -2224, 10, -4 }, { 8272, 10, -4 }, { 20567, 10, -4 }, { -4365, 10, -4 }, { 9159, 10, -4 }, { -93, 10, -4 }, { -10643, 10, -4 }, { 3444, 10, -4 }, { 15703, 10, -4 }, { -21, 10, -2 }, { -12649, 10, -4 }, { 4273, 10, -4 }, { 16531, 10, -4 }, { -8377, 10, -4 }, { 10816, 10, -4 }, { -6056, 10, -4 }, { 15553, 10, -4 }, { -17065, 10, -4 }, { -17554, 10, -4 }, { 16122, 10, -4 }, { -37637, 10, -4 }, { -26826, 10, -4 }, { 7764, 10, -4 }, { -29506, 10, -4 }, { -3347, 10, -3 }, { 11197, 10, -4 }, { 23912, 10, -4 }, { 28211, 10, -4 }, { 4821, 10, -4 }, { -14114, 10, -4 }, { -1718, 10, -4 }, { 20331, 10, -4 }, { 1228, 10, -4 }, { -1752, 10, -3 }, { -185, 10, -4 }, { 21632, 10, -4 }, { -9933, 10, -4 }, { 11458, 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 "0004CC4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815744, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6091, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 17971484992353936117", "108634 29 9331636527806048916", "11578080 2 16877944910748222605", "11763715 3 17272544352352989791", "12156800 1 16977906821377534004", "12160290 23 17180777699081372496", "12553582 1 18336262341465046580", "12788726 201 17629762533607310575", "13140716 1 18260558852067445355", "133893 2 17824798239289088506", "14955137 171 18263373481833826258", "15927050 60 18193294098245406746", "16090146 7 18059839667992485479", "20642791 268 18053962666498423041", "20764821 26 18190178082825273244", "21421861 104 18337122202212845520", "21796203 349 18189353294454042480", "23419403 2 17676488311669768797", "238 59 17611150013356423198", "3027735 51 17759223485930767591", "469060 322 18193256530135210451", "5252454 2 17896895446148186108", "59444896 2 18130785707488074703", "6287921 2 18412536596949914192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58603, 10, -2 }, { 833, 10, -2 }, { 551, 10, -2 }, { 24, 10, -1 }, { 132, 10, -2 }, { 188, 10, -2 }, { 122, 10, -2 }, { 58, 10, -2 }, { -457, 10, -2 }, { -573, 10, -2 }, { 91, 10, -2 }, { 292, 10, -2 }, { -102, 10, -2 }, { -363, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 124826, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3187, 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 { 1, 118, 160, 159, 226, 196, 246, 75, 228, 60, 184, 130, 191, 179, 308, 204, 137, 96, 39, 319, 170, 207, 101, 174, 210, 128, 279, 318, 59, 257, 209, 104, 157, 252, 244, 290, 254, 57, 302, 66, 183, 260, 14, 277, 269, 52, 113, 249, 146, 324, 255, 135, 85, 154, 186, 112, 145, 68, 301, 272, 294, 193, 291, 82, 141, 24, 87, 285, 143, 282, 123, 126, 253, 278, 30, 18, 117, 283, 83, 165, 132, 16, 314, 276, 62, 11, 74, 231, 106, 122, 111, 222, 320, 310, 114, 99, 201, 67, 264, 311, 54, 293, 131, 38, 86, 197, 72, 76, 275, 316, 102, 243, 289, 110, 90, 92, 325, 109, 69, 156, 37, 321, 44, 313, 188, 242, 98, 91, 171, 213, 21, 133, 298, 178, 48, 49, 296, 238, 168, 9, 169, 195, 299, 307, 41, 77, 88, 248, 100, 216, 267, 163, 199, 158, 194, 220, 84, 258, 180, 233, 215, 223, 286, 181, 25, 261, 327, 107, 208, 65, 28, 7, 129, 305, 103, 151, 43, 166, 206, 73, 202, 235, 142, 323, 240, 134, 271, 221, 259, 203, 300, 138, 144, 265, 212, 23, 64, 147, 35, 127, 229, 152, 71, 218, 172, 224, 312, 185, 125, 266, 287, 230, 42, 15, 270, 61, 45, 58, 36, 281, 306, 241, 79, 245, 29, 268, 17, 46, 288, 295, 19, 297, 40, 250, 274, 115, 280, 237, 239, 153, 284, 155, 119, 304, 149, 139, 309, 34, 236, 225, 232, 219, 150, 89, 262, 211, 26, 2, 95, 167, 205, 50, 47, 326, 162, 148, 93, 189, 94, 6, 190, 173, 63, 5, 322, 97, 198, 31, 161, 263, 140, 192, 53, 108, 136, 217, 32, 4, 214, 13, 33, 80, 256, 124, 292, 176, 116, 200, 78, 251, 51, 70, 105, 273, 10, 315, 56, 20, 175, 247, 187, 12, 3, 177, 234, 303, 317, 22, 121, 120, 182, 55, 164, 227, 81, 27, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "44", "1 -0.56", "10 0.28", "11 0.3", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.57", "17 0.63", "18 0.63", "19 0.06", "2 -0.43", "20 0.09", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "39 0.37", "4 -0.43", "40 0.4", "41 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings", "6 20 22 23 26 27 30 rings", "6 21 24 25 28 29 31 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }