PC-Compounds ::= { { id { id cid 70168331 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 28, 19, 31, 38, 33, 39, 34, 40, 11, 14, 19, 13, 16, 21, 21, 25, 21, 26, 26, 64, 65, 12, 13, 41, 15, 42, 43, 18, 16, 44, 45, 17, 46, 47, 48, 49, 18, 50, 51, 52, 20, 22, 53, 23, 24, 54, 55, 56, 57, 58, 59, 60, 27, 29, 27, 30, 31, 32, 33, 61, 34, 62, 35, 36, 63, 34, 37, 66, 37, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 13, below 41, parity any, type tetrahedral }, tetrahedral { center 20, above 1, top 19, bottom 22, below 53, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -38525, 10, -4 }, { -36602, 10, -4 }, { -14789, 10, -4 }, { 64187, 10, -4 }, { 71659, 10, -4 }, { -27359, 10, -4 }, { -139, 10, -3 }, { 20327, 10, -4 }, { 14396, 10, -4 }, { 30171, 10, -4 }, { -2544, 10, -3 }, { -36494, 10, -4 }, { -11483, 10, -4 }, { -19131, 10, -4 }, { -34083, 10, -4 }, { -4455, 10, -4 }, { -20587, 10, -4 }, { -9753, 10, -4 }, { -35686, 10, -4 }, { -43709, 10, -4 }, { 11808, 10, -4 }, { -58644, 10, -4 }, { -66556, 10, -4 }, { -64181, 10, -4 }, { 32791, 10, -4 }, { 26959, 10, -4 }, { 36701, 10, -4 }, { -27465, 10, -4 }, { 4227, 10, -3 }, { 49761, 10, -4 }, { -1559, 10, -3 }, { -28164, 10, -4 }, { 55277, 10, -4 }, { 5903, 10, -3 }, { -4415, 10, -4 }, { -16988, 10, -4 }, { -5113, 10, -4 }, { -2287, 10, -4 }, { 5953, 10, -3 }, { 74018, 10, -4 }, { -25671, 10, -4 }, { -46293, 10, -4 }, { -36807, 10, -4 }, { -21203, 10, -4 }, { -21633, 10, -4 }, { -421, 10, -2 }, { -34394, 10, -4 }, { -2499, 10, -4 }, { 1865, 10, -4 }, { -17414, 10, -4 }, { -21772, 10, -4 }, { -64, 10, -4 }, { -429, 10, -2 }, { -60173, 10, -4 }, { -63277, 10, -4 }, { -77242, 10, -4 }, { -65335, 10, -4 }, { -58308, 10, -4 }, { -74386, 10, -4 }, { -64805, 10, -4 }, { 38862, 10, -4 }, { 52994, 10, -4 }, { -3738, 10, -3 }, { 36379, 10, -4 }, { 22745, 10, -4 }, { 5133, 10, -4 }, { -17541, 10, -4 }, { 3586, 10, -4 }, { -345, 10, -3 }, { 311, 10, -4 }, { 5665, 10, -4 }, { 67908, 10, -4 }, { 56737, 10, -4 }, { 51496, 10, -4 }, { 67835, 10, -4 }, { 71962, 10, -4 }, { 84543, 10, -4 } }, y { { -20158, 10, -4 }, { -14008, 10, -4 }, { -33006, 10, -4 }, { -13218, 10, -4 }, { -1177, 10, -4 }, { 5382, 10, -4 }, { 13769, 10, -4 }, { 484, 10, -3 }, { 18546, 10, -4 }, { 23309, 10, -4 }, { 14876, 10, -4 }, { 25579, 10, -4 }, { 21211, 10, -4 }, { 7841, 10, -4 }, { 35385, 10, -4 }, { 6198, 10, -4 }, { 42368, 10, -4 }, { 33743, 10, -4 }, { -5834, 10, -4 }, { -8042, 10, -4 }, { 12324, 10, -4 }, { -9449, 10, -4 }, { -12203, 10, -4 }, { 3058, 10, -4 }, { 342, 10, -3 }, { 1692, 10, -3 }, { 9454, 10, -4 }, { -192, 10, -2 }, { -4134, 10, -4 }, { 7901, 10, -4 }, { -25647, 10, -4 }, { -11703, 10, -4 }, { -5725, 10, -4 }, { 298, 10, -4 }, { -24597, 10, -4 }, { -10653, 10, -4 }, { -171, 10, -2 }, { -39275, 10, -4 }, { -19046, 10, -4 }, { -12246, 10, -4 }, { 932, 10, -3 }, { 21057, 10, -4 }, { 30927, 10, -4 }, { 18016, 10, -4 }, { 978, 10, -4 }, { 42847, 10, -4 }, { 29971, 10, -4 }, { -4472, 10, -4 }, { 9591, 10, -4 }, { 46199, 10, -4 }, { 51067, 10, -4 }, { 38594, 10, -4 }, { 35, 10, -4 }, { -18029, 10, -4 }, { -21513, 10, -4 }, { -13198, 10, -4 }, { -4092, 10, -4 }, { 6012, 10, -4 }, { 1128, 10, -4 }, { 1151, 10, -3 }, { -8638, 10, -4 }, { 12568, 10, -4 }, { -6778, 10, -4 }, { 18564, 10, -4 }, { 2882, 10, -3 }, { -29312, 10, -4 }, { -4846, 10, -4 }, { -1627, 10, -3 }, { -44689, 10, -4 }, { -46699, 10, -4 }, { -31897, 10, -4 }, { -24639, 10, -4 }, { -11407, 10, -4 }, { -26271, 10, -4 }, { -11439, 10, -4 }, { -21688, 10, -4 }, { -12094, 10, -4 } }, z { { 3944, 10, -4 }, { -23096, 10, -4 }, { -2891, 10, -4 }, { -16154, 10, -4 }, { 7741, 10, -4 }, { -14205, 10, -4 }, { -9806, 10, -4 }, { -11925, 10, -4 }, { 6985, 10, -4 }, { 23781, 10, -4 }, { -3044, 10, -4 }, { -2949, 10, -4 }, { -3477, 10, -4 }, { -25991, 10, -4 }, { 8476, 10, -4 }, { -22108, 10, -4 }, { 7036, 10, -4 }, { 1263, 10, -4 }, { -13895, 10, -4 }, { -1306, 10, -4 }, { -4628, 10, -4 }, { -4356, 10, -4 }, { 8473, 10, -4 }, { -1123, 10, -3 }, { -7086, 10, -4 }, { 11544, 10, -4 }, { 4978, 10, -4 }, { 12004, 10, -4 }, { -13946, 10, -4 }, { 9943, 10, -4 }, { 8542, 10, -4 }, { 23746, 10, -4 }, { -9076, 10, -4 }, { 2881, 10, -4 }, { 16822, 10, -4 }, { 32027, 10, -4 }, { 28564, 10, -4 }, { -5699, 10, -4 }, { -28312, 10, -4 }, { 16429, 10, -4 }, { 6343, 10, -4 }, { -1579, 10, -4 }, { -12529, 10, -4 }, { -29518, 10, -4 }, { -34141, 10, -4 }, { 8833, 10, -4 }, { 1802, 10, -3 }, { -2039, 10, -3 }, { -30401, 10, -4 }, { 168, 10, -2 }, { 458, 10, -4 }, { 368, 10, -4 }, { 5931, 10, -4 }, { -11037, 10, -4 }, { 13211, 10, -4 }, { 6287, 10, -4 }, { 15733, 10, -4 }, { -19969, 10, -4 }, { -14741, 10, -4 }, { -4324, 10, -4 }, { -23226, 10, -4 }, { 19207, 10, -4 }, { 26724, 10, -4 }, { 30214, 10, -4 }, { 27931, 10, -4 }, { 14767, 10, -4 }, { 41188, 10, -4 }, { 35016, 10, -4 }, { -15145, 10, -4 }, { 1924, 10, -4 }, { -7225, 10, -4 }, { -32607, 10, -4 }, { -35648, 10, -4 }, { -26515, 10, -4 }, { 25426, 10, -4 }, { 11287, 10, -4 }, { 1939, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EAF0B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1649207, 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 { 66051, 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 18117843428778961755", "12107698 1 18273205413319619420", "12156800 1 17914877774400814849", "12655364 131 15191367560530313182", "12788726 201 18409722933667446281", "131258 38 16382879058686874881", "13402501 40 18408605872238984790", "14068700 675 18260548974054055925", "14415361 192 13758075151779972891", "14747282 305 17388250139952248018", "14840074 17 16298107570841258277", "15001296 14 15937257862037269318", "15361156 5 18270682090274261172", "15927050 60 17981047414847192005", "16112460 7 17895202146137872717", "19958102 18 17603864477781236122", "20764821 26 18264771145859665846", "21792938 131 18266726996836388887", "23559900 14 18042681882855152820", "3027735 51 18340493274887928499", "3383291 50 18408605885556669443", "4073 2 18342738473859197004", "469060 322 13829862369305188203", "484985 159 18114190748113881803", "5080951 261 18042382726315151200", "508706 21 18339094717440637626", "5265222 85 17313669359943735421", "59755656 215 18335415755739337287", "9896288 288 18198906916480791441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76893, 10, -2 }, { 1534, 10, -2 }, { 408, 10, -2 }, { 267, 10, -2 }, { 1929, 10, -2 }, { 11, 10, -1 }, { 26, 10, -2 }, { -495, 10, -2 }, { -218, 10, -2 }, { -368, 10, -2 }, { 127, 10, -2 }, { 8, 10, -1 }, { -108, 10, -2 }, { 166, 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 { 1658973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 1, 109, 167, 98, 113, 183, 91, 157, 29, 179, 159, 104, 41, 139, 71, 76, 27, 147, 185, 123, 45, 48, 11, 66, 87, 118, 117, 133, 78, 106, 99, 44, 152, 50, 68, 85, 187, 65, 188, 125, 57, 86, 67, 149, 105, 141, 127, 116, 3, 21, 93, 36, 81, 174, 23, 63, 171, 59, 19, 112, 155, 176, 94, 8, 38, 156, 148, 95, 18, 14, 79, 92, 166, 28, 101, 54, 49, 80, 145, 15, 128, 162, 119, 22, 89, 158, 150, 122, 25, 64, 7, 53, 165, 56, 130, 83, 73, 103, 124, 137, 84, 58, 151, 146, 9, 154, 62, 72, 100, 163, 142, 13, 120, 31, 37, 33, 97, 160, 32, 69, 134, 138, 173, 16, 35, 169, 55, 90, 129, 5, 180, 39, 70, 30, 24, 184, 140, 132, 61, 144, 110, 17, 52, 51, 143, 26, 168, 2, 164, 75, 10, 186, 60, 77, 111, 74, 88, 178, 182, 34, 181, 177, 107, 108, 114, 96, 172, 40, 20, 170, 12, 47, 46, 131, 115, 43, 82, 126, 175, 121, 153, 4, 102, 161, 42, 136, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.9", "11 0.44", "13 -0.04", "14 0.3", "16 0.37", "17 0.14", "18 -0.29", "19 0.57", "2 -0.57", "20 0.34", "21 0.72", "25 0.31", "26 0.41", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.36", "40 0.28", "5 -0.36", "52 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "7 -0.57", "8 -0.62", "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 { 104, 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 22 23 24 hydrophobe", "4 7 8 9 21 cation", "6 11 12 13 15 17 18 rings", "6 25 27 29 30 33 34 rings", "6 28 31 32 35 36 37 rings", "6 6 7 11 13 14 16 rings", "6 8 9 21 25 26 27 rings" } } }, count { heavy-atom 40, 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 3 } } }