PC-Compounds ::= { { id { id cid 4289057 }, 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 { o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 23, 24, 29, 26, 29, 13, 20, 31, 32, 31, 12, 13, 16, 17, 20, 42, 11, 14, 15, 13, 19, 20, 34, 35, 21, 16, 36, 37, 18, 38, 39, 25, 27, 22, 40, 22, 41, 43, 30, 31, 44, 25, 26, 45, 28, 28, 46, 47, 48, 49, 50, 51, 52, 33, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 1, top 30, bottom 31, below 44, 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 }, conformers { { x { { -3582, 10, -3 }, { 47541, 10, -4 }, { 59045, 10, -4 }, { -224, 10, -4 }, { 26728, 10, -4 }, { -69826, 10, -4 }, { -55008, 10, -4 }, { 4544, 10, -4 }, { 40407, 10, -4 }, { -19775, 10, -4 }, { -16166, 10, -4 }, { 17333, 10, -4 }, { -3279, 10, -4 }, { -31882, 10, -4 }, { -10877, 10, -4 }, { 61, 10, -3 }, { 5273, 10, -3 }, { 54596, 10, -4 }, { -2461, 10, -3 }, { 28367, 10, -4 }, { -40287, 10, -4 }, { -36658, 10, -4 }, { -48098, 10, -4 }, { 51614, 10, -4 }, { 49654, 10, -4 }, { 58184, 10, -4 }, { 6131, 10, -3 }, { 63159, 10, -4 }, { 52278, 10, -4 }, { -45165, 10, -4 }, { -57729, 10, -4 }, { -80001, 10, -4 }, { -92696, 10, -4 }, { 17121, 10, -4 }, { 19143, 10, -4 }, { -13555, 10, -4 }, { 7385, 10, -4 }, { 52835, 10, -4 }, { 60952, 10, -4 }, { -21995, 10, -4 }, { -49664, 10, -4 }, { 40742, 10, -4 }, { -43214, 10, -4 }, { -52714, 10, -4 }, { 44477, 10, -4 }, { 65122, 10, -4 }, { 68327, 10, -4 }, { 43715, 10, -4 }, { 59203, 10, -4 }, { -37887, 10, -4 }, { -54215, 10, -4 }, { -408, 10, -2 }, { -81839, 10, -4 }, { -76709, 10, -4 }, { -96014, 10, -4 }, { -90966, 10, -4 }, { -100705, 10, -4 } }, y { { 7765, 10, -4 }, { 27102, 10, -4 }, { 38574, 10, -4 }, { -40146, 10, -4 }, { -20961, 10, -4 }, { 1747, 10, -3 }, { 23146, 10, -4 }, { -21392, 10, -4 }, { -20561, 10, -4 }, { -10249, 10, -4 }, { -22932, 10, -4 }, { -26525, 10, -4 }, { -29026, 10, -4 }, { -4544, 10, -4 }, { -3164, 10, -4 }, { -891, 10, -3 }, { -16983, 10, -4 }, { -2104, 10, -4 }, { -2983, 10, -3 }, { -22259, 10, -4 }, { -11441, 10, -4 }, { -24048, 10, -4 }, { 8439, 10, -4 }, { 18621, 10, -4 }, { 4965, 10, -4 }, { 25172, 10, -4 }, { 459, 10, -3 }, { 18427, 10, -4 }, { 39728, 10, -4 }, { 14056, 10, -4 }, { 17294, 10, -4 }, { 2528, 10, -3 }, { 24444, 10, -4 }, { -3748, 10, -3 }, { -23066, 10, -4 }, { 6656, 10, -4 }, { -3786, 10, -4 }, { -21346, 10, -4 }, { -21624, 10, -4 }, { -39661, 10, -4 }, { -7087, 10, -4 }, { -21837, 10, -4 }, { -29373, 10, -4 }, { -1468, 10, -4 }, { -32, 10, -4 }, { -956, 10, -4 }, { 23626, 10, -4 }, { 46466, 10, -4 }, { 44092, 10, -4 }, { 7781, 10, -4 }, { 14728, 10, -4 }, { 24084, 10, -4 }, { 21385, 10, -4 }, { 35709, 10, -4 }, { 14049, 10, -4 }, { 28134, 10, -4 }, { 30319, 10, -4 } }, z { { -46, 10, -4 }, { -18405, 10, -4 }, { -606, 10, -4 }, { -5024, 10, -4 }, { -8737, 10, -4 }, { 5853, 10, -4 }, { -10883, 10, -4 }, { 8024, 10, -4 }, { 1005, 10, -3 }, { -341, 10, -4 }, { -5109, 10, -4 }, { 12815, 10, -4 }, { -778, 10, -4 }, { -4418, 10, -4 }, { 8797, 10, -4 }, { 12485, 10, -4 }, { 3398, 10, -4 }, { 2653, 10, -4 }, { -1388, 10, -3 }, { 3369, 10, -4 }, { -13169, 10, -4 }, { -17884, 10, -4 }, { 7163, 10, -4 }, { -8573, 10, -4 }, { -8336, 10, -4 }, { 159, 10, -3 }, { 13036, 10, -4 }, { 12551, 10, -4 }, { -13289, 10, -4 }, { 20964, 10, -4 }, { -48, 10, -3 }, { -496, 10, -4 }, { 7707, 10, -4 }, { 12939, 10, -4 }, { 23054, 10, -4 }, { 12513, 10, -4 }, { 19235, 10, -4 }, { -6661, 10, -4 }, { 8962, 10, -4 }, { -17694, 10, -4 }, { -16517, 10, -4 }, { 20122, 10, -4 }, { -24714, 10, -4 }, { 8217, 10, -4 }, { -1645, 10, -3 }, { 21577, 10, -4 }, { 20538, 10, -4 }, { -12098, 10, -4 }, { -20578, 10, -4 }, { 26217, 10, -4 }, { 27083, 10, -4 }, { 20251, 10, -4 }, { -10571, 10, -4 }, { -117, 10, -3 }, { 8623, 10, -4 }, { 1787, 10, -3 }, { 3131, 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 "0041722100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833552, 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 { 56013, 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 { "100830 2 18263932197282238196", "10319926 262 13335002877331931770", "10673678 19 18411986827734438563", "10917259 69 18117567447983892612", "11409948 35 10375864153346597169", "11578821 258 18122061997877929141", "12422481 6 17603587421908901596", "13383661 66 12173615270419070501", "13553644 42 11599732723461498661", "13627175 23 17917437476320168393", "13782708 43 10590885746611766481", "13885169 86 18411702058670532819", "14117953 113 18340773646469481300", "14251764 75 18409450301484728102", "14394314 77 18409728495175873469", "14565420 104 18113900416535370579", "14747281 78 17060617785408538331", "14790565 3 18341897329397752123", "15064981 194 18270975620913006243", "15475509 35 7853563592137451998", "15840311 113 18336550413305678999", "18393751 57 18114181896450424699", "19053607 189 18196082469004675728", "19302320 297 18333729088059875160", "20691028 202 18411417315017962121", "20715895 44 18410290316311583306", "21298829 104 18337104666277847360", "21772523 7 17896860124981593549", "23569914 2 16808938456993223517", "249057 3 18271246002875836990", "27425 322 18409169874728892999", "2748736 6 18337664312995054364", "2838139 119 18339077215923595150", "3472631 163 18342458114635337518", "3711267 37 18130229238614533833", "397830 11 18041294209650867883", "4112364 45 18335706009913843205", "4258327 124 18342459232201936291", "437795 70 14979683152363697707", "474113 269 10809347750583718649", "5951187 136 18340778070138181454", "6034566 193 18339937020387880834", "6036956 94 17541949023547799692", "6058803 2 18266718316634520598", "6201320 77 11958581596212289645", "6898599 12 18130219466893651823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62808, 10, -2 }, { 2233, 10, -2 }, { 511, 10, -2 }, { 154, 10, -2 }, { 1768, 10, -2 }, { 68, 10, -2 }, { 5, 10, -2 }, { 2933, 10, -2 }, { -187, 10, -2 }, { -227, 10, -2 }, { 141, 10, -2 }, { -5, 10, -2 }, { 15, 10, -2 }, { -379, 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 { 1359375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 190, 23, 34, 87, 97, 166, 194, 95, 31, 187, 62, 110, 78, 61, 109, 118, 112, 128, 150, 205, 172, 183, 189, 76, 201, 45, 57, 80, 179, 64, 161, 103, 185, 145, 155, 176, 171, 200, 211, 74, 143, 22, 27, 198, 204, 169, 208, 209, 115, 175, 114, 158, 146, 59, 70, 51, 174, 85, 58, 71, 156, 219, 199, 215, 4, 69, 13, 42, 122, 66, 154, 173, 129, 11, 72, 119, 53, 186, 206, 19, 127, 162, 148, 163, 100, 29, 111, 93, 113, 157, 8, 180, 141, 132, 37, 60, 46, 220, 188, 88, 89, 131, 202, 126, 94, 216, 52, 90, 123, 142, 77, 33, 133, 139, 82, 12, 40, 159, 84, 49, 170, 178, 91, 217, 26, 7, 184, 181, 56, 117, 138, 147, 6, 47, 134, 105, 41, 83, 2, 101, 39, 50, 75, 207, 212, 210, 67, 96, 192, 144, 104, 116, 63, 20, 152, 73, 35, 98, 25, 86, 28, 10, 149, 9, 16, 130, 54, 68, 106, 140, 107, 18, 14, 203, 151, 92, 182, 125, 65, 195, 17, 99, 191, 102, 197, 55, 32, 221, 15, 196, 30, 160, 120, 24, 135, 213, 193, 214, 36, 137, 168, 177, 165, 43, 81, 124, 3, 108, 5, 44, 167, 164, 136, 21, 121, 79, 218, 153, 38, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.03", "11 0.09", "12 0.36", "13 0.54", "14 0.08", "15 -0.18", "16 -0.04", "17 0.44", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.57", "21 -0.15", "22 -0.15", "23 0.34", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.56", "3 -0.36", "31 0.66", "32 0.28", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.47", "9 -0.73" } }, { 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 { 106, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 donor", "5 2 3 24 26 29 rings", "6 10 11 14 19 21 22 rings", "6 18 24 25 26 27 28 rings", "6 8 10 11 13 15 16 rings" } } }, count { heavy-atom 33, 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 2 } } }