PC-Compounds ::= { { id { id cid 69027882 }, 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 }, element { f, f, o, o, o, o, n, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 35, 36, 36, 37, 38, 39, 39, 40, 41, 41 }, aid2 { 25, 26, 14, 52, 19, 37, 41, 38, 41, 13, 19, 48, 16, 18, 49, 10, 11, 23, 33, 12, 33, 14, 15, 42, 16, 43, 17, 44, 45, 46, 47, 20, 21, 22, 50, 51, 23, 26, 53, 25, 54, 24, 27, 55, 56, 28, 57, 29, 29, 31, 58, 30, 32, 59, 35, 60, 61, 32, 62, 63, 34, 36, 39, 64, 65, 66, 37, 67, 38, 40, 40, 68, 69, 70, 71 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 15, bottom 14, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 43, parity counterclockwise, 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 }, conformers { { x { { -66811, 10, -4 }, { -61684, 10, -4 }, { -32712, 10, -4 }, { -15731, 10, -4 }, { 57409, 10, -4 }, { 73232, 10, -4 }, { -26452, 10, -4 }, { -7186, 10, -4 }, { 725, 10, -4 }, { 11243, 10, -4 }, { 3134, 10, -4 }, { 16094, 10, -4 }, { -32938, 10, -4 }, { -28088, 10, -4 }, { -48265, 10, -4 }, { -12869, 10, -4 }, { -53917, 10, -4 }, { 7267, 10, -4 }, { -18334, 10, -4 }, { -55216, 10, -4 }, { -57832, 10, -4 }, { 13371, 10, -4 }, { -12999, 10, -4 }, { 14998, 10, -4 }, { -63049, 10, -4 }, { -6043, 10, -3 }, { 17395, 10, -4 }, { 20649, 10, -4 }, { -64347, 10, -4 }, { 22389, 10, -4 }, { 23044, 10, -4 }, { 24673, 10, -4 }, { 20642, 10, -4 }, { 34333, 10, -4 }, { 35898, 10, -4 }, { 3839, 10, -3 }, { 5167, 10, -3 }, { 60706, 10, -4 }, { 43565, 10, -4 }, { 56958, 10, -4 }, { 71072, 10, -4 }, { -30158, 10, -4 }, { -328, 10, -2 }, { -51305, 10, -4 }, { -53012, 10, -4 }, { -1065, 10, -3 }, { -8181, 10, -4 }, { -28065, 10, -4 }, { -11405, 10, -4 }, { 11914, 10, -4 }, { 9818, 10, -4 }, { -30154, 10, -4 }, { -52214, 10, -4 }, { -56847, 10, -4 }, { -19624, 10, -4 }, { -11931, 10, -4 }, { 11885, 10, -4 }, { 1617, 10, -3 }, { -68408, 10, -4 }, { 14353, 10, -4 }, { 21349, 10, -4 }, { 26176, 10, -4 }, { 29104, 10, -4 }, { 44163, 10, -4 }, { 36806, 10, -4 }, { 37048, 10, -4 }, { 31568, 10, -4 }, { 40537, 10, -4 }, { 64109, 10, -4 }, { 77541, 10, -4 }, { 73866, 10, -4 } }, y { { 12907, 10, -4 }, { -31478, 10, -4 }, { 12155, 10, -4 }, { -548, 10, -3 }, { 3942, 10, -4 }, { -8831, 10, -4 }, { -5679, 10, -4 }, { 23915, 10, -4 }, { -2745, 10, -3 }, { -19611, 10, -4 }, { -37975, 10, -4 }, { -37169, 10, -4 }, { 7213, 10, -4 }, { 16868, 10, -4 }, { 5563, 10, -4 }, { 18741, 10, -4 }, { 312, 10, -4 }, { 25351, 10, -4 }, { -10956, 10, -4 }, { -13433, 10, -4 }, { 921, 10, -3 }, { 30592, 10, -4 }, { -24609, 10, -4 }, { 22122, 10, -4 }, { 4363, 10, -4 }, { -18279, 10, -4 }, { 43923, 10, -4 }, { 26981, 10, -4 }, { -9382, 10, -4 }, { 17927, 10, -4 }, { 48783, 10, -4 }, { 40313, 10, -4 }, { -26102, 10, -4 }, { -21914, 10, -4 }, { 10817, 10, -4 }, { -10475, 10, -4 }, { -6836, 10, -4 }, { -14129, 10, -4 }, { -29365, 10, -4 }, { -25463, 10, -4 }, { 2612, 10, -4 }, { 11634, 10, -4 }, { 26648, 10, -4 }, { -1048, 10, -4 }, { 15247, 10, -4 }, { 25587, 10, -4 }, { 9192, 10, -4 }, { -11012, 10, -4 }, { 32955, 10, -4 }, { 15669, 10, -4 }, { 32044, 10, -4 }, { 1873, 10, -3 }, { -20474, 10, -4 }, { 19938, 10, -4 }, { -3239, 10, -3 }, { -25696, 10, -4 }, { 11722, 10, -4 }, { 50641, 10, -4 }, { -13156, 10, -4 }, { 10458, 10, -4 }, { 23623, 10, -4 }, { 59163, 10, -4 }, { 44217, 10, -4 }, { 17999, 10, -4 }, { 4294, 10, -4 }, { 4652, 10, -4 }, { -4454, 10, -4 }, { -38288, 10, -4 }, { -31176, 10, -4 }, { 1716, 10, -4 }, { 11662, 10, -4 } }, z { { -28741, 10, -4 }, { -13035, 10, -4 }, { 39232, 10, -4 }, { -3939, 10, -4 }, { 12427, 10, -4 }, { -505, 10, -4 }, { 16663, 10, -4 }, { 14978, 10, -4 }, { 5137, 10, -4 }, { 7891, 10, -4 }, { -2802, 10, -4 }, { -556, 10, -3 }, { 15505, 10, -4 }, { 26547, 10, -4 }, { 15856, 10, -4 }, { 27351, 10, -4 }, { 2864, 10, -4 }, { 16084, 10, -4 }, { 6743, 10, -4 }, { 871, 10, -4 }, { -714, 10, -3 }, { 3359, 10, -4 }, { 10647, 10, -4 }, { -7605, 10, -4 }, { -19135, 10, -4 }, { -11124, 10, -4 }, { 2531, 10, -4 }, { -19396, 10, -4 }, { -21128, 10, -4 }, { -31116, 10, -4 }, { -9262, 10, -4 }, { -20224, 10, -4 }, { 972, 10, -4 }, { 377, 10, -4 }, { -31009, 10, -4 }, { 7293, 10, -4 }, { 6418, 10, -4 }, { -967, 10, -4 }, { -7169, 10, -4 }, { -7887, 10, -4 }, { 8, 10, -1 }, { 5854, 10, -4 }, { 24918, 10, -4 }, { 24082, 10, -4 }, { 17934, 10, -4 }, { 35646, 10, -4 }, { 30055, 10, -4 }, { 25157, 10, -4 }, { 12854, 10, -4 }, { 18372, 10, -4 }, { 24403, 10, -4 }, { 45924, 10, -4 }, { 8583, 10, -4 }, { -5721, 10, -4 }, { 6735, 10, -4 }, { 21486, 10, -4 }, { -6941, 10, -4 }, { 10984, 10, -4 }, { -30465, 10, -4 }, { -31303, 10, -4 }, { -40436, 10, -4 }, { -9907, 10, -4 }, { -29347, 10, -4 }, { -3124, 10, -3 }, { -39751, 10, -4 }, { -22037, 10, -4 }, { 13207, 10, -4 }, { -12603, 10, -4 }, { -13696, 10, -4 }, { 16802, 10, -4 }, { 2484, 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 "041D482A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 780561, 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 { 76279, 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 { "10079526 769 18336277785972316830", "10674148 151 11458430124957577786", "10811444 77 18114176454051153709", "11513181 2 17487067660624099462", "12166972 35 18410573989610065819", "12758862 65 15984535740913414811", "13512321 179 13769022959524977455", "14068700 675 18272083877310488120", "15406563 228 18335982068593902013", "15444296 7 18058441170284126175", "15876981 60 17703231698500668281", "19315092 285 18272087240713037981", "24771293 8 18342740702651629784", "25019877 29 17418094291481741966", "46939830 39 17676778616956881084", "9961470 85 18125433357423933624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77585, 10, -2 }, { 1731, 10, -2 }, { 556, 10, -2 }, { 293, 10, -2 }, { 818, 10, -2 }, { 297, 10, -2 }, { 3, 10, -2 }, { -84, 10, -1 }, { 618, 10, -2 }, { -545, 10, -2 }, { 152, 10, -2 }, { 301, 10, -2 }, { 241, 10, -2 }, { -233, 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 { 1671296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 428, 10, 0 } } } } }, 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 { 1, 133, 141, 122, 119, 140, 211, 112, 139, 203, 18, 76, 58, 102, 145, 124, 167, 26, 201, 54, 208, 123, 34, 210, 31, 104, 177, 29, 225, 154, 165, 223, 11, 95, 161, 209, 32, 187, 188, 90, 176, 65, 83, 159, 219, 202, 207, 137, 60, 158, 103, 87, 174, 63, 153, 99, 57, 138, 157, 12, 222, 130, 52, 179, 126, 142, 97, 84, 215, 198, 186, 213, 135, 180, 136, 220, 151, 86, 131, 28, 68, 162, 22, 6, 77, 214, 218, 110, 56, 197, 144, 91, 175, 75, 96, 106, 39, 147, 189, 182, 185, 94, 70, 171, 166, 48, 47, 146, 150, 221, 191, 115, 89, 78, 27, 42, 121, 132, 226, 79, 38, 194, 224, 16, 81, 168, 66, 181, 69, 217, 71, 149, 200, 117, 105, 160, 7, 45, 8, 169, 98, 152, 80, 190, 205, 61, 73, 93, 46, 4, 184, 51, 134, 127, 129, 183, 164, 114, 88, 170, 206, 116, 199, 64, 156, 67, 55, 21, 143, 15, 196, 85, 100, 163, 40, 72, 193, 20, 125, 59, 62, 23, 155, 74, 204, 101, 192, 49, 3, 172, 36, 17, 82, 107, 113, 108, 30, 92, 128, 5, 41, 120, 37, 195, 10, 44, 2, 178, 14, 109, 13, 53, 118, 216, 212, 173, 33, 111, 43, 25, 35, 19, 24, 50, 9, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 -0.71", "11 -0.42", "12 -0.23", "13 0.3", "14 0.28", "15 0.14", "16 0.27", "17 -0.14", "18 0.41", "19 0.57", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.32", "24 -0.15", "25 0.19", "26 0.19", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.14", "31 -0.15", "32 -0.15", "33 0.46", "34 0.05", "36 -0.15", "37 0.08", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.56", "48 0.37", "49 0.36", "5 -0.36", "52 0.4", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 -0.9", "9 0.58" } }, { 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 { 136, 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 { "15", "1 3 acceptor", "1 3 donor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 10 12 33 cation", "5 5 6 37 38 41 rings", "5 9 10 11 12 33 rings", "6 17 20 21 25 26 29 rings", "6 22 24 27 28 31 32 rings", "6 34 36 37 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }