PC-Compounds ::= { { id { id cid 60330102 }, 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, 58, 59 }, element { o, 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, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 9, 9, 10, 11, 13, 16, 19, 48, 16, 21, 18, 22, 49, 32, 12, 14, 33, 15, 34, 35, 17, 36, 37, 16, 38, 39, 40, 41, 42, 18, 43, 44, 45, 46, 47, 20, 23, 21, 24, 25, 28, 26, 50, 27, 51, 29, 31, 27, 52, 53, 30, 54, 32, 55, 32, 56, 57, 58, 59 }, order { double, double, single, 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, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 14, 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, 57, 58, 59 }, conformers { { x { { -13253, 10, -4 }, { 135, 10, -3 }, { 53118, 10, -4 }, { 57358, 10, -4 }, { -34342, 10, -4 }, { -12291, 10, -4 }, { -16215, 10, -4 }, { -41, 10, -2 }, { 49453, 10, -4 }, { -46855, 10, -4 }, { -32043, 10, -4 }, { -46736, 10, -4 }, { -34562, 10, -4 }, { -58528, 10, -4 }, { -27266, 10, -4 }, { -20143, 10, -4 }, { -35481, 10, -4 }, { -14169, 10, -4 }, { 1155, 10, -4 }, { 6229, 10, -4 }, { -3038, 10, -4 }, { 9402, 10, -4 }, { 9639, 10, -4 }, { 19628, 10, -4 }, { 18367, 10, -4 }, { 23029, 10, -4 }, { 28003, 10, -4 }, { 13708, 10, -4 }, { 31637, 10, -4 }, { 26979, 10, -4 }, { 14024, 10, -4 }, { 35945, 10, -4 }, { -4852, 10, -3 }, { -2454, 10, -3 }, { -41015, 10, -4 }, { -4608, 10, -3 }, { -56284, 10, -4 }, { -39902, 10, -4 }, { -38621, 10, -4 }, { -58632, 10, -4 }, { -67911, 10, -4 }, { -59305, 10, -4 }, { -25554, 10, -4 }, { -34626, 10, -4 }, { -35983, 10, -4 }, { -25638, 10, -4 }, { -36337, 10, -4 }, { -15955, 10, -4 }, { -6495, 10, -4 }, { 5909, 10, -4 }, { 23699, 10, -4 }, { 29601, 10, -4 }, { 38438, 10, -4 }, { 7425, 10, -4 }, { 38478, 10, -4 }, { 2999, 10, -3 }, { 12616, 10, -4 }, { 4711, 10, -4 }, { 21484, 10, -4 } }, y { { -30645, 10, -4 }, { 36938, 10, -4 }, { -19216, 10, -4 }, { -4282, 10, -4 }, { -2208, 10, -4 }, { 11417, 10, -4 }, { 24896, 10, -4 }, { -148, 10, -2 }, { -1203, 10, -3 }, { -8169, 10, -4 }, { -6112, 10, -4 }, { -9792, 10, -4 }, { 12185, 10, -4 }, { 691, 10, -4 }, { -2058, 10, -3 }, { 16617, 10, -4 }, { -18699, 10, -4 }, { -22781, 10, -4 }, { 15112, 10, -4 }, { 24022, 10, -4 }, { 29132, 10, -4 }, { -13994, 10, -4 }, { 10175, 10, -4 }, { 27974, 10, -4 }, { -545, 10, -3 }, { 14105, 10, -4 }, { 22978, 10, -4 }, { -21883, 10, -4 }, { -4798, 10, -4 }, { -21232, 10, -4 }, { 3119, 10, -4 }, { -12688, 10, -4 }, { -18171, 10, -4 }, { 363, 10, -4 }, { -496, 10, -3 }, { -73, 10, -4 }, { -14191, 10, -4 }, { 17412, 10, -4 }, { 15554, 10, -4 }, { 2877, 10, -4 }, { -464, 10, -3 }, { 10099, 10, -4 }, { -23234, 10, -4 }, { -27765, 10, -4 }, { -28619, 10, -4 }, { -14429, 10, -4 }, { -19969, 10, -4 }, { 5054, 10, -4 }, { -9177, 10, -4 }, { 3237, 10, -4 }, { 3485, 10, -3 }, { 1022, 10, -3 }, { 25978, 10, -4 }, { -28724, 10, -4 }, { 1917, 10, -4 }, { -27509, 10, -4 }, { -303, 10, -3 }, { 8396, 10, -4 }, { 10788, 10, -4 } }, z { { 1193, 10, -4 }, { -16983, 10, -4 }, { 13055, 10, -4 }, { -2467, 10, -4 }, { -921, 10, -4 }, { 10758, 10, -4 }, { -8505, 10, -4 }, { -13532, 10, -4 }, { 3443, 10, -4 }, { 3918, 10, -4 }, { -14886, 10, -4 }, { 19202, 10, -4 }, { 48, 10, -3 }, { -415, 10, -4 }, { -1563, 10, -3 }, { 738, 10, -4 }, { 24308, 10, -4 }, { -8175, 10, -4 }, { 11458, 10, -4 }, { 1904, 10, -4 }, { -8593, 10, -4 }, { -9371, 10, -4 }, { 21402, 10, -4 }, { 225, 10, -3 }, { -15793, 10, -4 }, { 21772, 10, -4 }, { 12222, 10, -4 }, { 1295, 10, -4 }, { -11547, 10, -4 }, { 554, 10, -3 }, { -27239, 10, -4 }, { -881, 10, -4 }, { -209, 10, -4 }, { -1955, 10, -3 }, { -21083, 10, -4 }, { 24233, 10, -4 }, { 22359, 10, -4 }, { -7556, 10, -4 }, { 10098, 10, -4 }, { -11139, 10, -4 }, { 1605, 10, -4 }, { 514, 10, -3 }, { -26144, 10, -4 }, { -11907, 10, -4 }, { 19711, 10, -4 }, { 2224, 10, -3 }, { 35148, 10, -4 }, { 17725, 10, -4 }, { -21635, 10, -4 }, { 28892, 10, -4 }, { -5105, 10, -4 }, { 29498, 10, -4 }, { 1254, 10, -3 }, { 6809, 10, -4 }, { -16684, 10, -4 }, { 1389, 10, -3 }, { -3619, 10, -3 }, { -25062, 10, -4 }, { -29603, 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 "0398907600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95206, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66112, 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 { "10675989 125 16540448416259515320", "1100329 8 18271804652711867819", "11370993 70 17326321139533903404", "11421498 54 17968094162311430754", "11513181 2 17559671939932651350", "12035758 1 18060128834822781658", "12156800 1 14501408517700495927", "12422481 6 18128230442158999728", "12596599 1 17489317416481634311", "12633257 1 17847062198542243247", "13140716 1 18200873001752203055", "133893 2 18125995212139192511", "13402501 40 18341890749534189099", "16090146 7 16702306759318564031", "17492 54 18263669357698808572", "18336668 15 18344145895196151816", "20600515 1 18060429022792659182", "20691752 17 18263911276242805599", "20764821 26 18192435392486192763", "20905425 154 17771901898654686518", "23559900 14 17676492774162063623", "350125 39 18272087167471701377", "35225 105 17761457367087970814", "392239 28 18341057380156248211", "4112364 45 15769773606770095515", "460360 51 18192712478565463671", "469060 322 18264791881708348795", "5895379 119 15697183810127747739", "6669772 16 17829344814755738828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61016, 10, -2 }, { 932, 10, -2 }, { 373, 10, -2 }, { 216, 10, -2 }, { 203, 10, -2 }, { 153, 10, -2 }, { -18, 10, -2 }, { -458, 10, -2 }, { -291, 10, -2 }, { -117, 10, -2 }, { 36, 10, -2 }, { 19, 10, -2 }, { 5, 10, -2 }, { 52, 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 { 1299685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3411, 10, -1 } } } } }, 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, 181, 111, 339, 230, 345, 223, 137, 266, 296, 5, 2, 29, 52, 190, 85, 320, 252, 140, 307, 186, 80, 225, 311, 197, 16, 272, 267, 318, 310, 127, 44, 288, 324, 4, 132, 14, 64, 151, 276, 133, 187, 334, 346, 92, 194, 94, 256, 3, 220, 178, 219, 146, 167, 302, 260, 247, 201, 83, 211, 214, 216, 308, 65, 200, 277, 295, 340, 198, 75, 141, 185, 114, 298, 210, 321, 215, 285, 240, 259, 328, 6, 303, 316, 45, 88, 138, 202, 255, 301, 284, 102, 116, 335, 74, 99, 143, 152, 323, 10, 121, 84, 207, 228, 327, 262, 241, 97, 23, 269, 282, 205, 280, 144, 93, 279, 32, 26, 173, 38, 248, 169, 156, 305, 101, 41, 209, 289, 344, 131, 294, 157, 54, 342, 136, 273, 67, 36, 338, 189, 183, 204, 188, 58, 162, 171, 233, 145, 251, 192, 179, 222, 108, 217, 89, 119, 236, 66, 95, 13, 208, 19, 325, 115, 193, 35, 232, 337, 150, 270, 159, 265, 50, 245, 286, 199, 69, 149, 60, 275, 283, 314, 91, 124, 227, 317, 341, 235, 48, 166, 110, 309, 278, 191, 104, 49, 300, 174, 168, 46, 319, 203, 160, 82, 51, 268, 287, 322, 261, 68, 326, 238, 39, 109, 170, 257, 103, 90, 24, 62, 224, 77, 312, 226, 25, 175, 112, 292, 106, 234, 148, 37, 18, 231, 59, 57, 264, 196, 125, 27, 336, 333, 153, 73, 30, 253, 20, 12, 246, 155, 244, 281, 70, 123, 330, 206, 263, 107, 163, 7, 195, 105, 31, 128, 120, 274, 177, 213, 315, 221, 56, 291, 9, 304, 254, 72, 297, 249, 15, 182, 61, 142, 147, 313, 76, 63, 229, 154, 299, 40, 122, 113, 237, 134, 8, 164, 118, 243, 271, 306, 165, 212, 17, 184, 258, 22, 242, 250, 293, 79, 331, 126, 117, 129, 100, 218, 135, 158, 343, 34, 42, 53, 98, 71, 130, 176, 28, 81, 11, 290, 33, 329, 43, 78, 55, 332, 172, 239, 87, 96, 180, 21, 47, 139, 86, 161 } } } } }, 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 -0.57", "10 0.27", "11 0.27", "13 0.33", "15 0.06", "16 0.44", "18 0.57", "19 0.1", "2 -0.57", "20 0.09", "21 0.69", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "30 -0.15", "31 0.14", "32 0.13", "4 -0.52", "48 0.4", "49 0.37", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 -0.66", "8 -0.55", "9 0.91" } }, { 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 { 1, 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 { "13", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "1 8 donor", "6 19 20 23 24 26 27 rings", "6 22 25 28 29 30 32 rings", "6 6 7 16 19 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 30 } } }