PC-Compounds ::= { { id { id cid 20923170 }, 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, 55, 56 }, element { s, o, o, o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 7, 17, 19, 28, 24, 25, 10, 42, 21, 24, 25, 27, 31, 11, 12, 32, 13, 16, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 43, 44, 45, 18, 19, 20, 46, 22, 21, 23, 47, 48, 23, 49, 50, 26, 27, 27, 29, 51, 52, 53, 30, 54, 31, 55, 56 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 16, below 33, 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, 55, 56 }, conformers { { x { { 34322, 10, -4 }, { 29502, 10, -4 }, { 46811, 10, -4 }, { 36009, 10, -4 }, { -17962, 10, -4 }, { -34143, 10, -4 }, { 34835, 10, -4 }, { -23093, 10, -4 }, { -49427, 10, -4 }, { 22647, 10, -4 }, { 25398, 10, -4 }, { 18637, 10, -4 }, { 13472, 10, -4 }, { 6821, 10, -4 }, { 9634, 10, -4 }, { 28406, 10, -4 }, { 21812, 10, -4 }, { 9528, 10, -4 }, { 24094, 10, -4 }, { -473, 10, -4 }, { -13607, 10, -4 }, { 14091, 10, -4 }, { 1808, 10, -4 }, { -24184, 10, -4 }, { -32205, 10, -4 }, { -34848, 10, -4 }, { -39626, 10, -4 }, { 37424, 10, -4 }, { -40318, 10, -4 }, { -50622, 10, -4 }, { -54743, 10, -4 }, { 14401, 10, -4 }, { 34214, 10, -4 }, { 16061, 10, -4 }, { 27142, 10, -4 }, { 4807, 10, -4 }, { 15886, 10, -4 }, { 4638, 10, -4 }, { -2112, 10, -4 }, { 778, 10, -4 }, { 17748, 10, -4 }, { 4248, 10, -3 }, { 2989, 10, -3 }, { 37548, 10, -4 }, { 20183, 10, -4 }, { 7597, 10, -4 }, { -12211, 10, -4 }, { -17828, 10, -4 }, { 1512, 10, -3 }, { -5904, 10, -4 }, { 36777, 10, -4 }, { 304, 10, -2 }, { 47494, 10, -4 }, { -36865, 10, -4 }, { -55387, 10, -4 }, { -62741, 10, -4 } }, y { { -2918, 10, -4 }, { 2204, 10, -4 }, { -10265, 10, -4 }, { -19847, 10, -4 }, { 4294, 10, -4 }, { -26136, 10, -4 }, { 9669, 10, -4 }, { -13925, 10, -4 }, { -1701, 10, -4 }, { 17778, 10, -4 }, { 32558, 10, -4 }, { 15906, 10, -4 }, { 41367, 10, -4 }, { 24754, 10, -4 }, { 39406, 10, -4 }, { 34525, 10, -4 }, { -13431, 10, -4 }, { -14424, 10, -4 }, { -20676, 10, -4 }, { -22664, 10, -4 }, { -23723, 10, -4 }, { -28913, 10, -4 }, { -29908, 10, -4 }, { -1122, 10, -4 }, { -16185, 10, -4 }, { 5324, 10, -4 }, { -3744, 10, -4 }, { -27615, 10, -4 }, { 17919, 10, -4 }, { 20729, 10, -4 }, { 10765, 10, -4 }, { 14298, 10, -4 }, { 35909, 10, -4 }, { 5438, 10, -4 }, { 18245, 10, -4 }, { 39044, 10, -4 }, { 51929, 10, -4 }, { 23608, 10, -4 }, { 2148, 10, -3 }, { 45428, 10, -4 }, { 43036, 10, -4 }, { 1029, 10, -3 }, { 45139, 10, -4 }, { 29277, 10, -4 }, { 30867, 10, -4 }, { -8831, 10, -4 }, { -22412, 10, -4 }, { -33743, 10, -4 }, { -3483, 10, -3 }, { -36359, 10, -4 }, { -38349, 10, -4 }, { -24423, 10, -4 }, { -25746, 10, -4 }, { 25359, 10, -4 }, { 30475, 10, -4 }, { 1274, 10, -3 } }, z { { 11749, 10, -4 }, { 24435, 10, -4 }, { 11117, 10, -4 }, { -13248, 10, -4 }, { 22831, 10, -4 }, { -8194, 10, -4 }, { 387, 10, -4 }, { 871, 10, -3 }, { -11757, 10, -4 }, { -219, 10, -3 }, { 1173, 10, -4 }, { -16851, 10, -4 }, { -2898, 10, -4 }, { -20654, 10, -4 }, { -17535, 10, -4 }, { 16065, 10, -4 }, { 5007, 10, -4 }, { 1154, 10, -3 }, { -6693, 10, -4 }, { 6378, 10, -4 }, { 13363, 10, -4 }, { -11857, 10, -4 }, { -5322, 10, -4 }, { 13889, 10, -4 }, { -1471, 10, -4 }, { 6284, 10, -4 }, { -2911, 10, -4 }, { -25125, 10, -4 }, { 6906, 10, -4 }, { -208, 10, -3 }, { -11049, 10, -4 }, { 415, 10, -3 }, { -4466, 10, -4 }, { -18798, 10, -4 }, { -23391, 10, -4 }, { 343, 10, -3 }, { -1201, 10, -4 }, { -31331, 10, -4 }, { -15191, 10, -4 }, { -19855, 10, -4 }, { -23962, 10, -4 }, { -6441, 10, -4 }, { 18335, 10, -4 }, { 19003, 10, -4 }, { 22306, 10, -4 }, { 20651, 10, -4 }, { 24164, 10, -4 }, { 11906, 10, -4 }, { -20887, 10, -4 }, { -9447, 10, -4 }, { -23041, 10, -4 }, { -329, 10, -2 }, { -29001, 10, -4 }, { 1398, 10, -3 }, { -2139, 10, -4 }, { -18122, 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 "013F432200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635919, 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 { 55957, 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 { "11370993 70 18194678400438448097", "11513181 2 18200875179384635454", "12156800 1 11955166503831028210", "12422481 6 18191848210991919888", "12633257 1 17968365784590641235", "12788726 201 17755875116631262934", "13122387 1 17541094264868077477", "13402501 40 18115016407736188053", "14117953 113 18266449919520769077", "14251764 38 18336542828298520831", "14705955 166 13483855981265223926", "15210252 30 17897185549566365244", "15238133 3 17241332356523782310", "16067690 210 14274308991294381765", "17980427 23 18266999799867609706", "20567600 299 18413107277174996513", "20715895 44 18337375064401818633", "20764821 26 17684923609663553781", "21860390 5 18410857650719829870", "22749437 52 18046065123193969777", "23227448 37 18408601470667535399", "23559900 14 18273214166658011187", "25265897 201 17987263087127804663", "3052486 1 17607525726768005540", "35225 105 17553485082023034725", "4066623 53 17833829374396999206", "474 4 18335979801109898771", "5081480 168 17983053043840242302", "53794403 172 18261682562100304813", "6287921 2 18342460390999379847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59753, 10, -2 }, { 952, 10, -2 }, { 519, 10, -2 }, { 208, 10, -2 }, { 102, 10, -1 }, { 338, 10, -2 }, { 12, 10, -2 }, { 101, 10, -2 }, { 101, 10, -2 }, { -38, 10, -1 }, { 175, 10, -2 }, { -146, 10, -2 }, { 8, 10, -2 }, { 123, 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 { 1279422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3338, 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, 245, 132, 288, 282, 366, 69, 330, 155, 303, 191, 26, 119, 142, 235, 59, 353, 43, 111, 255, 121, 287, 271, 291, 267, 60, 154, 62, 183, 257, 42, 29, 312, 144, 123, 300, 346, 177, 141, 203, 77, 207, 328, 223, 118, 269, 36, 246, 110, 195, 117, 284, 295, 278, 206, 326, 47, 125, 108, 190, 180, 298, 165, 65, 294, 313, 54, 169, 50, 188, 32, 219, 35, 231, 324, 317, 202, 21, 252, 359, 361, 360, 325, 249, 23, 99, 135, 341, 104, 74, 230, 365, 345, 332, 311, 237, 94, 124, 217, 241, 199, 198, 164, 367, 173, 368, 2, 283, 87, 86, 225, 275, 186, 250, 49, 259, 272, 242, 314, 316, 196, 322, 340, 355, 184, 85, 247, 281, 167, 107, 348, 224, 256, 4, 75, 81, 91, 349, 140, 214, 221, 292, 122, 134, 41, 159, 157, 189, 22, 358, 112, 350, 172, 229, 296, 150, 166, 89, 299, 270, 338, 220, 78, 151, 260, 352, 68, 310, 236, 67, 192, 90, 158, 347, 315, 239, 212, 248, 136, 51, 262, 320, 92, 148, 323, 14, 321, 11, 244, 160, 200, 55, 228, 98, 182, 137, 102, 176, 181, 213, 152, 302, 331, 222, 308, 30, 238, 234, 79, 297, 20, 40, 218, 276, 103, 129, 163, 277, 289, 139, 265, 293, 56, 290, 120, 24, 46, 12, 145, 153, 354, 84, 19, 232, 82, 197, 342, 233, 143, 97, 156, 285, 131, 274, 31, 339, 10, 204, 18, 149, 193, 337, 178, 80, 261, 227, 53, 179, 333, 363, 138, 318, 305, 185, 351, 273, 175, 171, 319, 162, 72, 301, 364, 34, 266, 146, 133, 251, 307, 63, 216, 147, 356, 357, 27, 208, 70, 101, 5, 362, 25, 254, 205, 327, 194, 100, 8, 83, 240, 286, 329, 226, 96, 258, 15, 6, 88, 127, 66, 45, 115, 95, 334, 113, 71, 38, 52, 109, 114, 7, 13, 335, 126, 174, 264, 279, 306, 39, 106, 201, 73, 161, 58, 304, 280, 130, 268, 116, 37, 128, 61, 263, 209, 168, 187, 28, 211, 170, 336, 76, 343, 64, 105, 57, 3, 33, 93, 344, 210, 243, 9, 16, 17, 48, 44, 309, 215, 253 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 0.36", "17 -0.01", "18 -0.15", "19 0.08", "2 -0.65", "20 -0.14", "21 0.44", "22 -0.15", "23 -0.15", "24 0.54", "25 0.54", "26 0.09", "27 0.4", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.16", "4 -0.36", "42 0.42", "46 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.91", "8 -0.42", "9 -0.62" } }, { 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 { 74, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "5 8 24 25 26 27 rings", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 22 23 rings", "6 9 26 27 29 30 31 rings" } } }, count { heavy-atom 31, 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 } } }