PC-Compounds ::= { { id { id cid 51147006 }, 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 }, element { cl, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 14, 15, 18, 20, 10, 13, 14, 9, 15, 8, 16, 20, 22, 18, 11, 12, 28, 12, 29, 30, 31, 32, 15, 33, 34, 16, 17, 19, 35, 21, 20, 36, 23, 24, 37, 38, 39, 25, 40, 26, 41, 27, 42, 27, 43 }, order { single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 60894, 10, -4 }, { -10435, 10, -4 }, { 14432, 10, -4 }, { -55703, 10, -4 }, { -14508, 10, -4 }, { 16516, 10, -4 }, { -23609, 10, -4 }, { -33443, 10, -4 }, { 27705, 10, -4 }, { -22326, 10, -4 }, { -17004, 10, -4 }, { -18667, 10, -4 }, { -4256, 10, -4 }, { -16388, 10, -4 }, { 905, 10, -3 }, { -27096, 10, -4 }, { -40529, 10, -4 }, { 26058, 10, -4 }, { -49973, 10, -4 }, { -46698, 10, -4 }, { 34462, 10, -4 }, { -29836, 10, -4 }, { 46583, 10, -4 }, { 30514, 10, -4 }, { 54757, 10, -4 }, { 38689, 10, -4 }, { 5081, 10, -3 }, { -3288, 10, -3 }, { -6897, 10, -4 }, { -24031, 10, -4 }, { -26734, 10, -4 }, { -9699, 10, -4 }, { -3095, 10, -4 }, { -7421, 10, -4 }, { -42463, 10, -4 }, { -60245, 10, -4 }, { -25621, 10, -4 }, { -38367, 10, -4 }, { -22251, 10, -4 }, { 49858, 10, -4 }, { 21142, 10, -4 }, { 64175, 10, -4 }, { 35489, 10, -4 } }, y { { -35806, 10, -4 }, { 1141, 10, -4 }, { 11493, 10, -4 }, { -26679, 10, -4 }, { 17305, 10, -4 }, { 31392, 10, -4 }, { -11984, 10, -4 }, { -20092, 10, -4 }, { 23877, 10, -4 }, { 21112, 10, -4 }, { 30791, 10, -4 }, { 16314, 10, -4 }, { 26673, 10, -4 }, { 5364, 10, -4 }, { 2377, 10, -3 }, { -3423, 10, -4 }, { -144, 10, -3 }, { 12345, 10, -4 }, { -9405, 10, -4 }, { -19491, 10, -4 }, { 727, 10, -4 }, { -29838, 10, -4 }, { 683, 10, -4 }, { -10526, 10, -4 }, { -10613, 10, -4 }, { -21824, 10, -4 }, { -21867, 10, -4 }, { 22216, 10, -4 }, { 34564, 10, -4 }, { 37839, 10, -4 }, { 13648, 10, -4 }, { 10354, 10, -4 }, { 25793, 10, -4 }, { 36965, 10, -4 }, { 6052, 10, -4 }, { -8728, 10, -4 }, { -2452, 10, -3 }, { -35789, 10, -4 }, { -36526, 10, -4 }, { 9342, 10, -4 }, { -10872, 10, -4 }, { -10507, 10, -4 }, { -30524, 10, -4 } }, z { { -56, 10, -3 }, { -22393, 10, -4 }, { -6165, 10, -4 }, { 6965, 10, -4 }, { -578, 10, -3 }, { 384, 10, -3 }, { 1774, 10, -4 }, { 6752, 10, -4 }, { 6908, 10, -4 }, { 5798, 10, -4 }, { 15954, 10, -4 }, { 19536, 10, -4 }, { -10124, 10, -4 }, { -12589, 10, -4 }, { -3806, 10, -4 }, { -7202, 10, -4 }, { -12668, 10, -4 }, { 86, 10, -3 }, { -772, 10, -3 }, { 2631, 10, -4 }, { 517, 10, -4 }, { 16874, 10, -4 }, { 7421, 10, -4 }, { -6717, 10, -4 }, { 7088, 10, -4 }, { -705, 10, -3 }, { -147, 10, -4 }, { 3493, 10, -4 }, { 15687, 10, -4 }, { 20274, 10, -4 }, { 26252, 10, -4 }, { 20711, 10, -4 }, { -20995, 10, -4 }, { -8126, 10, -4 }, { -2022, 10, -3 }, { -11109, 10, -4 }, { 25456, 10, -4 }, { 20222, 10, -4 }, { 12699, 10, -4 }, { 13125, 10, -4 }, { -12215, 10, -4 }, { 12514, 10, -4 }, { -12727, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030C70FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560582, 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 { 30449, 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 { "11135609 12 18334850632790959544", "12107183 9 18341624689838883945", "12422481 6 17630635378420046513", "12633257 1 18128560200699252041", "12760667 363 18413103957565904615", "13383661 66 17678758931714278403", "13402501 40 18334010605649194022", "13533116 47 18341050838920549379", "13911852 28 18268707380687256967", "14251757 17 18042397092600961443", "14844126 61 17702368572860825349", "14866123 147 18266742368619072633", "15352361 1 18409164407229444918", "15475509 35 17764876088869681899", "16120349 21 18267594520205900233", "16728300 4 18271811246378425287", "17492 89 18412544331479132040", "17627616 140 17608646111594891298", "17780758 139 17701528512276875280", "19319366 153 17767120174453072684", "20403669 9 18408319982289003822", "20775530 9 18408880750372515418", "21033650 10 16298937654749488972", "21279426 13 18261381261870488895", "22907989 373 13767929018206286225", "23559900 14 18261666069209259541", "329604 57 18334859403420003398", "3421961 26 18338795731787205284", "345986 75 17774733068435479553", "484985 159 18118400648765370927", "5104073 3 18057873659792386882", "5486654 36 18341616949848789272", "56616090 13 10375883973828825461", "7970288 3 18337668625190198926", "79837 15 17627528037953656369", "9981440 41 15983129242119111721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 515, 10, 0 }, { 1267, 10, -2 }, { 436, 10, -2 }, { 149, 10, -2 }, { 975, 10, -2 }, { 1, 10, -2 }, { -1, 10, -1 }, { 1464, 10, -2 }, { -104, 10, -2 }, { -21, 10, -2 }, { -142, 10, -2 }, { -136, 10, -2 }, { -22, 10, -2 }, { 77, 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 { 1106742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 333, 174, 78, 274, 40, 157, 205, 200, 198, 71, 173, 202, 278, 334, 218, 253, 25, 366, 310, 23, 145, 111, 266, 34, 251, 301, 369, 204, 291, 27, 231, 330, 296, 339, 355, 91, 85, 298, 317, 178, 245, 101, 244, 176, 364, 264, 209, 250, 36, 262, 249, 60, 211, 220, 307, 41, 130, 105, 194, 350, 261, 305, 241, 324, 240, 343, 4, 255, 357, 315, 239, 112, 331, 59, 293, 292, 290, 210, 302, 206, 314, 133, 113, 79, 242, 222, 348, 154, 126, 53, 187, 229, 80, 184, 320, 235, 13, 62, 349, 275, 340, 47, 281, 56, 277, 263, 269, 20, 259, 233, 223, 214, 186, 367, 213, 226, 248, 171, 215, 11, 332, 287, 49, 88, 102, 153, 352, 207, 3, 181, 21, 98, 158, 191, 119, 257, 42, 125, 28, 219, 316, 45, 256, 77, 94, 152, 32, 335, 321, 87, 283, 284, 247, 76, 268, 308, 149, 189, 341, 326, 5, 197, 29, 142, 120, 199, 362, 172, 344, 282, 309, 225, 347, 167, 65, 69, 323, 328, 100, 288, 234, 12, 114, 279, 351, 179, 70, 96, 252, 221, 93, 44, 67, 363, 267, 203, 295, 121, 84, 300, 129, 48, 192, 155, 368, 238, 58, 108, 128, 33, 169, 258, 43, 24, 243, 147, 16, 161, 303, 265, 365, 162, 280, 8, 81, 66, 193, 299, 175, 356, 177, 216, 217, 2, 73, 188, 124, 195, 136, 123, 18, 148, 276, 327, 103, 110, 150, 361, 139, 306, 165, 90, 289, 286, 86, 336, 254, 35, 19, 122, 358, 297, 272, 57, 353, 159, 63, 337, 50, 135, 117, 75, 6, 92, 325, 319, 10, 183, 131, 9, 160, 196, 151, 37, 237, 236, 15, 168, 137, 82, 127, 342, 146, 72, 38, 345, 51, 346, 132, 14, 232, 311, 271, 39, 304, 185, 104, 116, 190, 182, 106, 208, 224, 141, 143, 99, 285, 144, 7, 30, 107, 83, 212, 312, 134, 156, 115, 322, 318, 61, 170, 228, 246, 97, 163, 52, 164, 270, 17, 273, 227, 64, 68, 46, 54, 22, 26, 260, 329, 95, 140, 294, 354, 360, 31, 201, 89, 338, 166, 74, 118, 359, 313, 109, 230, 138, 55, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 0.05", "11 -0.2", "12 -0.2", "13 0.48", "14 0.63", "15 0.3", "16 0.44", "17 -0.14", "18 0.43", "19 -0.14", "2 -0.57", "20 0.62", "21 0.05", "22 0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.1", "29 0.1", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.51", "6 -0.34", "7 -0.51", "8 -0.3", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 4 acceptor", "1 7 acceptor", "5 3 6 9 15 18 rings", "6 21 23 24 25 26 27 rings", "6 7 8 16 17 19 20 rings" } } }, count { heavy-atom 27, 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 } } }