PC-Compounds ::= { { id { id cid 60566430 }, 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, 57 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 23, 16, 26, 29, 27, 30, 9, 12, 13, 11, 16, 42, 17, 21, 9, 10, 31, 32, 33, 34, 11, 35, 36, 37, 38, 14, 15, 39, 40, 41, 18, 43, 19, 44, 17, 23, 20, 45, 20, 46, 47, 22, 24, 25, 48, 26, 49, 28, 50, 27, 28, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 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, 57 }, conformers { { x { { -25906, 10, -4 }, { 13911, 10, -4 }, { -31101, 10, -4 }, { -57669, 10, -4 }, { 4862, 10, -3 }, { 14201, 10, -4 }, { -10509, 10, -4 }, { 37746, 10, -4 }, { 4958, 10, -3 }, { 3859, 10, -3 }, { 2671, 10, -3 }, { 40694, 10, -4 }, { 56208, 10, -4 }, { 4004, 10, -3 }, { 33461, 10, -4 }, { 8741, 10, -4 }, { -4393, 10, -4 }, { 32155, 10, -4 }, { 25574, 10, -4 }, { 24922, 10, -4 }, { -21912, 10, -4 }, { -3111, 10, -3 }, { -11219, 10, -4 }, { -26668, 10, -4 }, { -44442, 10, -4 }, { -35557, 10, -4 }, { -48889, 10, -4 }, { -53331, 10, -4 }, { -17332, 10, -4 }, { -71114, 10, -4 }, { 37355, 10, -4 }, { 28339, 10, -4 }, { 50692, 10, -4 }, { 58799, 10, -4 }, { 39144, 10, -4 }, { 47831, 10, -4 }, { 2802, 10, -3 }, { 26083, 10, -4 }, { 61669, 10, -4 }, { 63647, 10, -4 }, { 49546, 10, -4 }, { 9173, 10, -4 }, { 45473, 10, -4 }, { 3353, 10, -3 }, { 31642, 10, -4 }, { 1993, 10, -3 }, { 18779, 10, -4 }, { -8458, 10, -4 }, { -16204, 10, -4 }, { -48592, 10, -4 }, { -63547, 10, -4 }, { -15542, 10, -4 }, { -14945, 10, -4 }, { -10771, 10, -4 }, { -759, 10, -2 }, { -71723, 10, -4 }, { -76688, 10, -4 } }, y { { 28377, 10, -4 }, { 45336, 10, -4 }, { -25671, 10, -4 }, { -23868, 10, -4 }, { -11754, 10, -4 }, { 28063, 10, -4 }, { 19643, 10, -4 }, { 941, 10, -3 }, { 2593, 10, -4 }, { 24712, 10, -4 }, { 31499, 10, -4 }, { -19326, 10, -4 }, { -18408, 10, -4 }, { -33188, 10, -4 }, { -12996, 10, -4 }, { 35378, 10, -4 }, { 30681, 10, -4 }, { -4072, 10, -3 }, { -20527, 10, -4 }, { -3439, 10, -3 }, { 17502, 10, -4 }, { 6808, 10, -4 }, { 36747, 10, -4 }, { -4422, 10, -4 }, { 7711, 10, -4 }, { -14751, 10, -4 }, { -13849, 10, -4 }, { -2619, 10, -4 }, { -25811, 10, -4 }, { -22159, 10, -4 }, { 6295, 10, -4 }, { 6057, 10, -4 }, { 585, 10, -3 }, { 6102, 10, -4 }, { 27856, 10, -4 }, { 28054, 10, -4 }, { 42371, 10, -4 }, { 28514, 10, -4 }, { -1116, 10, -3 }, { -25263, 10, -4 }, { -23833, 10, -4 }, { 19967, 10, -4 }, { -38606, 10, -4 }, { -2271, 10, -4 }, { -51514, 10, -4 }, { -15606, 10, -4 }, { -40254, 10, -4 }, { 45405, 10, -4 }, { -4696, 10, -4 }, { 16284, 10, -4 }, { -1217, 10, -4 }, { -35203, 10, -4 }, { -17705, 10, -4 }, { -25859, 10, -4 }, { -13571, 10, -4 }, { -2168, 10, -3 }, { -31059, 10, -4 } }, z { { -18006, 10, -4 }, { -4666, 10, -4 }, { 14514, 10, -4 }, { 6543, 10, -4 }, { 5267, 10, -4 }, { 10818, 10, -4 }, { 832, 10, -4 }, { 10877, 10, -4 }, { 4047, 10, -4 }, { 10243, 10, -4 }, { 16994, 10, -4 }, { -3478, 10, -4 }, { 15873, 10, -4 }, { -2068, 10, -4 }, { -13586, 10, -4 }, { 329, 10, -4 }, { -4783, 10, -4 }, { -10767, 10, -4 }, { -22284, 10, -4 }, { -20875, 10, -4 }, { -5346, 10, -4 }, { -226, 10, -3 }, { -15118, 10, -4 }, { 4718, 10, -4 }, { -6261, 10, -4 }, { 7697, 10, -4 }, { 3696, 10, -4 }, { -3283, 10, -4 }, { 18237, 10, -4 }, { 2096, 10, -4 }, { 21398, 10, -4 }, { 6379, 10, -4 }, { -6363, 10, -4 }, { 8876, 10, -4 }, { -252, 10, -4 }, { 15108, 10, -4 }, { 16671, 10, -4 }, { 27513, 10, -4 }, { 22017, 10, -4 }, { 11671, 10, -4 }, { 22672, 10, -4 }, { 14343, 10, -4 }, { 5608, 10, -4 }, { -15191, 10, -4 }, { -9677, 10, -4 }, { -30152, 10, -4 }, { -27646, 10, -4 }, { -20972, 10, -4 }, { 7576, 10, -4 }, { -11473, 10, -4 }, { -6647, 10, -4 }, { 23576, 10, -4 }, { 25207, 10, -4 }, { 9465, 10, -4 }, { 6924, 10, -4 }, { -883, 10, -3 }, { 5199, 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 "039C2B9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951015, 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 { 45676, 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 { "11828532 37 17822858713863898811", "12202916 173 17692777460402711708", "13383668 262 16376944985942902999", "13402501 40 18410289229125668728", "1361 2 18197775707413810043", "1361 87 17696199101949424278", "14725015 67 18334287656793545027", "14940108 7 17269746198086417771", "19301679 30 18339366370391469625", "1979834 28 18270958084777834376", "21315759 227 18193548979127609564", "23572383 38 18266730286591044276", "3044373 233 18268723713799316730", "404807 14 18126015862542937771", "437795 96 18338229478851199450", "4394409 98 16313565300074137772", "4435113 14 18334579048875732553", "445580 102 18270959021597376948", "49967989 163 17046566873253008926", "5309563 4 18342741810473935316", "86090 222 18128549339117200820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 1396, 10, -2 }, { 646, 10, -2 }, { 182, 10, -2 }, { 774, 10, -2 }, { 284, 10, -2 }, { 38, 10, -2 }, { -1302, 10, -2 }, { -282, 10, -2 }, { -288, 10, -2 }, { 108, 10, -2 }, { -119, 10, -2 }, { -52, 10, -2 }, { 464, 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 { 1231563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 336, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 49, 289, 29, 219, 65, 248, 208, 161, 199, 125, 25, 196, 140, 214, 228, 260, 101, 115, 246, 197, 52, 59, 279, 3, 106, 210, 265, 43, 114, 252, 186, 288, 21, 261, 2, 86, 159, 151, 131, 296, 64, 12, 147, 183, 230, 207, 113, 66, 57, 83, 173, 11, 274, 20, 103, 48, 92, 181, 16, 98, 187, 156, 157, 46, 116, 8, 130, 160, 242, 253, 141, 75, 169, 306, 97, 188, 104, 138, 108, 139, 24, 79, 32, 31, 281, 256, 9, 94, 233, 302, 135, 211, 283, 222, 237, 278, 60, 109, 263, 95, 82, 112, 285, 272, 56, 172, 170, 53, 120, 162, 255, 13, 136, 164, 126, 297, 224, 266, 18, 171, 166, 182, 34, 142, 227, 241, 163, 84, 17, 117, 191, 153, 238, 93, 35, 155, 158, 70, 144, 284, 146, 223, 74, 102, 88, 58, 206, 6, 229, 287, 149, 277, 99, 41, 39, 249, 193, 294, 85, 78, 251, 236, 7, 212, 128, 295, 123, 148, 269, 132, 23, 127, 73, 300, 209, 259, 201, 55, 19, 36, 216, 258, 271, 91, 89, 145, 167, 61, 304, 152, 28, 105, 203, 45, 198, 234, 232, 247, 119, 226, 90, 129, 298, 14, 27, 71, 69, 215, 299, 37, 205, 107, 276, 122, 290, 87, 301, 175, 235, 273, 243, 81, 133, 168, 286, 240, 180, 80, 195, 176, 268, 38, 280, 15, 100, 192, 264, 267, 217, 218, 44, 4, 165, 220, 231, 275, 190, 239, 305, 177, 22, 42, 189, 174, 213, 77, 221, 110, 111, 124, 150, 194, 282, 68, 270, 76, 293, 185, 62, 291, 154, 244, 47, 262, 10, 67, 54, 137, 245, 257, 63, 50, 33, 143, 184, 5, 254, 134, 96, 179, 72, 40, 178, 200, 26, 118, 51, 303, 250, 204, 292, 225, 30, 121, 202 } } } } }, 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 -0.08", "11 0.3", "12 0.1", "13 0.37", "14 -0.15", "15 -0.15", "16 0.72", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.33", "22 0.05", "23 -0.11", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.73", "7 -0.57", "9 0.37" } }, { 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 { 11, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 17 21 23 rings", "6 12 14 15 18 19 20 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 2 } } }