PC-Compounds ::= { { id { id cid 5300 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, 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, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 12, below 23, 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 }, conformers { { x { { 1772, 10, -3 }, { 17237, 10, -4 }, { 25046, 10, -4 }, { 3964, 10, -4 }, { 40657, 10, -4 }, { -24564, 10, -4 }, { -3859, 10, -3 }, { -9693, 10, -4 }, { -32271, 10, -4 }, { -28954, 10, -4 }, { 8895, 10, -4 }, { 1608, 10, -4 }, { 17168, 10, -4 }, { 25886, 10, -4 }, { 11243, 10, -4 }, { 32958, 10, -4 }, { -22333, 10, -4 }, { -45976, 10, -4 }, { 1724, 10, -4 }, { -2279, 10, -4 }, { 10259, 10, -4 }, { 33513, 10, -4 }, { 18873, 10, -4 }, { 25723, 10, -4 }, { 39558, 10, -4 }, { -7891, 10, -4 }, { 22048, 10, -4 }, { 18986, 10, -4 }, { 10287, 10, -4 }, { 47322, 10, -4 }, { -47087, 10, -4 }, { -48663, 10, -4 }, { -52668, 10, -4 } }, y { { -9069, 10, -4 }, { 26019, 10, -4 }, { 10956, 10, -4 }, { -506, 10, -3 }, { -22048, 10, -4 }, { 18863, 10, -4 }, { -23214, 10, -4 }, { 1332, 10, -4 }, { -2068, 10, -4 }, { -16433, 10, -4 }, { 15275, 10, -4 }, { 9268, 10, -4 }, { 4614, 10, -4 }, { -3465, 10, -4 }, { 895, 10, -4 }, { -15084, 10, -4 }, { 6884, 10, -4 }, { 2334, 10, -4 }, { 19748, 10, -4 }, { 17348, 10, -4 }, { -2261, 10, -4 }, { 2939, 10, -4 }, { 7404, 10, -4 }, { -22181, 10, -4 }, { -11684, 10, -4 }, { -8326, 10, -4 }, { 29322, 10, -4 }, { 15654, 10, -4 }, { -6646, 10, -4 }, { -1588, 10, -3 }, { 13026, 10, -4 }, { 408, 10, -4 }, { -3179, 10, -4 } }, z { { -8461, 10, -4 }, { -106, 10, -4 }, { 21611, 10, -4 }, { -27092, 10, -4 }, { -822, 10, -4 }, { -3638, 10, -4 }, { 8618, 10, -4 }, { -3414, 10, -4 }, { 2653, 10, -4 }, { 4894, 10, -4 }, { 4283, 10, -4 }, { -7796, 10, -4 }, { 11612, 10, -4 }, { 1891, 10, -4 }, { -16375, 10, -4 }, { 8807, 10, -4 }, { -1603, 10, -4 }, { 4939, 10, -4 }, { 11275, 10, -4 }, { -14128, 10, -4 }, { 16659, 10, -4 }, { -2737, 10, -4 }, { -2083, 10, -3 }, { 12945, 10, -4 }, { 16843, 10, -4 }, { -921, 10, -4 }, { 7672, 10, -4 }, { 2759, 10, -3 }, { -34306, 10, -4 }, { -43, 10, -2 }, { 2957, 10, -4 }, { 15369, 10, -4 }, { -1735, 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 "000014B400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 3897, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6096, 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 { "10498660 4 10591777458767954075", "11471102 22 17632573816686702564", "11578080 2 16878764072417573420", "11640471 11 13901905583786905677", "12006461 19 18335138669960720898", "12202030 40 17678431131298880906", "12251169 10 17489295361360059630", "124424 183 18127399069022738245", "12500047 106 18044365029183067621", "12633257 1 18130519556527343379", "15163728 17 11023251217474603202", "15653759 3 18412258411338000561", "16945 1 18197199554857404468", "17804303 29 18334860468054732839", "20361792 2 15936401234925590589", "22112679 90 14780653891104718020", "22169311 14 18272087176013708595", "230 275 14836134272594327705", "232386 152 18261681397778779295", "23559900 14 18408318886845275465", "23598291 2 16588888758229904797", "2748010 2 16483592812068402572", "2838139 119 9943219525623682986", "3060560 45 14562818784510729226", "474 4 14333118697955658363", "568465 68 17631727171416721034", "81228 2 17124537700352536504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3144, 10, -1 }, { 707, 10, -2 }, { 218, 10, -2 }, { 16, 10, -1 }, { 542, 10, -2 }, { 21, 10, -2 }, { -65, 10, -2 }, { 395, 10, -2 }, { 248, 10, -2 }, { -26, 10, -2 }, { 43, 10, -2 }, { -101, 10, -2 }, { -3, 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 { 625365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1832, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 92, 189, 150, 201, 258, 142, 311, 265, 11, 171, 224, 97, 297, 200, 229, 267, 254, 249, 71, 90, 270, 111, 37, 277, 15, 177, 232, 1, 202, 242, 302, 256, 248, 264, 126, 132, 237, 5, 287, 310, 182, 110, 296, 93, 178, 318, 48, 133, 301, 220, 253, 58, 184, 217, 81, 141, 27, 95, 195, 240, 168, 295, 289, 236, 228, 166, 105, 152, 304, 72, 218, 241, 32, 278, 87, 303, 313, 103, 281, 315, 197, 205, 20, 263, 221, 283, 223, 100, 106, 159, 17, 300, 41, 255, 162, 227, 244, 124, 211, 128, 119, 83, 284, 138, 181, 160, 151, 233, 123, 308, 170, 175, 130, 91, 163, 250, 104, 312, 61, 234, 19, 212, 319, 129, 226, 209, 35, 139, 42, 317, 213, 274, 298, 269, 16, 24, 216, 176, 153, 43, 59, 14, 235, 26, 210, 165, 155, 187, 279, 75, 88, 186, 82, 117, 161, 238, 290, 147, 125, 207, 34, 188, 305, 118, 79, 74, 113, 192, 271, 67, 306, 146, 21, 114, 169, 44, 85, 145, 206, 185, 4, 307, 157, 219, 173, 291, 204, 276, 179, 39, 13, 22, 140, 45, 148, 245, 64, 56, 282, 273, 268, 272, 137, 183, 239, 135, 260, 80, 167, 293, 194, 257, 144, 262, 172, 154, 94, 230, 316, 12, 288, 121, 196, 222, 191, 259, 214, 275, 54, 320, 127, 65, 294, 285, 164, 73, 251, 78, 149, 199, 47, 107, 50, 101, 77, 203, 198, 115, 225, 29, 28, 116, 49, 40, 261, 174, 102, 25, 76, 10, 280, 309, 46, 68, 215, 180, 52, 247, 231, 208, 99, 30, 53, 86, 286, 292, 38, 70, 109, 9, 84, 112, 266, 55, 69, 122, 7, 131, 108, 314, 31, 66, 62, 158, 252, 23, 51, 299, 120, 193, 246, 57, 6, 143, 3, 18, 8, 156, 96, 134, 36, 190, 136, 98, 89, 243, 33, 60, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 } } }