PC-Compounds ::= { { id { id cid 55726438 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 13, 15, 9, 11, 15, 8, 12, 35, 13, 24, 39, 14, 20, 10, 13, 32, 12, 33, 34, 16, 17, 14, 18, 19, 20, 21, 36, 22, 37, 23, 38, 25, 40, 41, 26, 42, 26, 43, 25, 44, 27, 28, 45, 46, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { double, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 32, 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 }, conformers { { x { { -14906, 10, -4 }, { 22822, 10, -4 }, { -46986, 10, -4 }, { -35717, 10, -4 }, { -121, 10, -4 }, { 30028, 10, -4 }, { -59241, 10, -4 }, { 12142, 10, -4 }, { -23607, 10, -4 }, { 1746, 10, -3 }, { -36613, 10, -4 }, { -12693, 10, -4 }, { 22302, 10, -4 }, { -4841, 10, -3 }, { -46297, 10, -4 }, { 24601, 10, -4 }, { 15224, 10, -4 }, { -2617, 10, -3 }, { -49576, 10, -4 }, { -58294, 10, -4 }, { 29506, 10, -4 }, { 20128, 10, -4 }, { -27459, 10, -4 }, { 40401, 10, -4 }, { -39156, 10, -4 }, { 27268, 10, -4 }, { 47088, 10, -4 }, { 43939, 10, -4 }, { 57316, 10, -4 }, { 54166, 10, -4 }, { 60854, 10, -4 }, { 9764, 10, -4 }, { -20743, 10, -4 }, { -25423, 10, -4 }, { 603, 10, -4 }, { 26415, 10, -4 }, { 9831, 10, -4 }, { -16843, 10, -4 }, { 28219, 10, -4 }, { -58681, 10, -4 }, { -66614, 10, -4 }, { 35068, 10, -4 }, { 18418, 10, -4 }, { -19312, 10, -4 }, { -40172, 10, -4 }, { 31094, 10, -4 }, { 4443, 10, -3 }, { 39272, 10, -4 }, { 62524, 10, -4 }, { 56939, 10, -4 }, { 68818, 10, -4 } }, y { { -12395, 10, -4 }, { 2132, 10, -4 }, { -24202, 10, -4 }, { -3628, 10, -4 }, { -8218, 10, -4 }, { 6684, 10, -4 }, { 6787, 10, -4 }, { -9119, 10, -4 }, { -899, 10, -3 }, { -23257, 10, -4 }, { 10291, 10, -4 }, { -9944, 10, -4 }, { 39, 10, -3 }, { 1514, 10, -3 }, { -12124, 10, -4 }, { -27533, 10, -4 }, { -32025, 10, -4 }, { 19247, 10, -4 }, { 28796, 10, -4 }, { -5784, 10, -4 }, { -40579, 10, -4 }, { -45069, 10, -4 }, { 32824, 10, -4 }, { 16103, 10, -4 }, { 37604, 10, -4 }, { -49347, 10, -4 }, { 21521, 10, -4 }, { 19968, 10, -4 }, { 30804, 10, -4 }, { 29252, 10, -4 }, { 34669, 10, -4 }, { -5762, 10, -4 }, { -2946, 10, -4 }, { -19154, 10, -4 }, { -653, 10, -3 }, { -20802, 10, -4 }, { -28955, 10, -4 }, { 16074, 10, -4 }, { 4327, 10, -4 }, { 32645, 10, -4 }, { -12636, 10, -4 }, { -43909, 10, -4 }, { -51889, 10, -4 }, { 39657, 10, -4 }, { 48162, 10, -4 }, { -59501, 10, -4 }, { 18594, 10, -4 }, { 16196, 10, -4 }, { 35023, 10, -4 }, { 32263, 10, -4 }, { 41895, 10, -4 } }, z { { -11109, 10, -4 }, { 17208, 10, -4 }, { 4057, 10, -4 }, { 5098, 10, -4 }, { 633, 10, -3 }, { -4666, 10, -4 }, { -671, 10, -3 }, { -1267, 10, -4 }, { 1117, 10, -3 }, { -1896, 10, -4 }, { 2215, 10, -4 }, { 723, 10, -4 }, { 5062, 10, -4 }, { -3638, 10, -4 }, { 2165, 10, -4 }, { -13089, 10, -4 }, { 8717, 10, -4 }, { 5013, 10, -4 }, { -6586, 10, -4 }, { -4046, 10, -4 }, { -13669, 10, -4 }, { 814, 10, -3 }, { 203, 10, -3 }, { -2687, 10, -4 }, { -3769, 10, -4 }, { -3053, 10, -4 }, { -13664, 10, -4 }, { 10238, 10, -4 }, { -11715, 10, -4 }, { 12189, 10, -4 }, { 1211, 10, -4 }, { -11443, 10, -4 }, { 19837, 10, -4 }, { 14849, 10, -4 }, { 16327, 10, -4 }, { -21426, 10, -4 }, { 17634, 10, -4 }, { 956, 10, -3 }, { -14398, 10, -4 }, { -11124, 10, -4 }, { -6327, 10, -4 }, { -22382, 10, -4 }, { 16418, 10, -4 }, { 4249, 10, -4 }, { -6094, 10, -4 }, { -3499, 10, -4 }, { -2379, 10, -3 }, { 19226, 10, -4 }, { -20261, 10, -4 }, { 2225, 10, -3 }, { 273, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0352516600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92552, 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 { 50778, 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 { "10369192 42 18263644133556222300", "10439779 11 17905320733227072120", "10670039 82 18335991947415036244", "10721379 63 18269848514769108974", "11136131 41 18335127675535546450", "11513181 2 18342737382415193751", "12549972 3 17679610881115538419", "13757389 114 17905617945058641180", "14068700 686 18410862091863706391", "14251764 38 18267582403918658577", "14739800 52 18262503892775119192", "14747282 125 17621618523657766484", "15082195 135 18340483344406445205", "15131766 46 18130520690552171753", "15538507 32 17761501691314723317", "15575132 122 18337391668033702521", "15961568 22 18261110807142303357", "16991981 162 17324960395411255772", "19053607 189 18337100203148184680", "20238998 120 17907012873391142946", "21133410 127 18041560235203980052", "21703447 108 18336546010811960315", "23559900 14 18124587592395264227", "244849 19 17897189960081410907", "44249763 50 17629752638039973328", "44802255 64 17978810213969711380", "5219985 13 18339639070481072884", "5265222 85 18195249051326837992", "57527293 21 18060424578514468231", "67856867 119 18337103458621715787", "9981440 41 18261678172057659530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 1475, 10, -2 }, { 666, 10, -2 }, { 121, 10, -2 }, { 509, 10, -2 }, { 424, 10, -2 }, { -1, 10, -2 }, { -1461, 10, -2 }, { -193, 10, -2 }, { -823, 10, -2 }, { -68, 10, -2 }, { -117, 10, -2 }, { 8, 10, -2 }, { 113, 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 { 1309799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 139, 23, 6, 51, 93, 191, 121, 171, 148, 48, 74, 179, 69, 164, 188, 203, 49, 181, 116, 172, 27, 43, 19, 63, 90, 167, 157, 20, 173, 162, 206, 119, 59, 150, 156, 40, 72, 44, 152, 140, 81, 24, 117, 73, 107, 170, 120, 108, 205, 197, 21, 160, 169, 35, 144, 161, 166, 101, 199, 124, 141, 111, 45, 207, 201, 64, 163, 129, 53, 158, 145, 192, 133, 185, 38, 82, 18, 11, 202, 110, 66, 131, 106, 84, 175, 180, 200, 135, 52, 102, 8, 165, 15, 85, 55, 36, 34, 91, 67, 100, 153, 118, 194, 103, 208, 89, 75, 87, 183, 54, 28, 114, 184, 86, 146, 193, 189, 136, 79, 42, 186, 155, 65, 71, 196, 2, 147, 83, 76, 127, 10, 57, 95, 3, 61, 115, 56, 198, 26, 125, 12, 154, 77, 31, 168, 182, 190, 143, 58, 97, 88, 47, 7, 204, 96, 70, 159, 46, 16, 60, 94, 9, 112, 128, 123, 25, 132, 99, 33, 151, 122, 17, 50, 176, 80, 98, 109, 14, 29, 174, 39, 32, 209, 62, 78, 92, 138, 104, 149, 5, 195, 4, 134, 113, 177, 41, 137, 187, 13, 142, 126, 130, 178, 68, 105, 22, 37, 30, 210 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "10 -0.14", "11 0.12", "12 0.57", "13 0.57", "14 0.18", "15 0.63", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.39", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.48", "40 0.15", "41 0.06", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.55", "7 -0.63", "8 0.5", "9 0.36" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 16 17 21 22 26 rings", "6 11 14 18 19 23 25 rings", "6 24 27 28 29 30 31 rings", "6 4 7 11 14 15 20 rings" } } }, count { heavy-atom 31, 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 6 } } }