PC-Compounds ::= { { id { id cid 9927742 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 20, 45, 24, 46, 47, 21, 48, 21, 22, 49, 50, 23, 51, 52, 23, 53, 54 }, order { single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 16, below 37, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity same, type planar }, planar { left 16, ltop 12, lbottom 45, right 20, rtop 23, rbottom 51, parity same, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 19, rbottom 52, parity same, type planar }, planar { left 22, ltop 19, lbottom 53, right 23, rtop 20, rbottom 54, parity same, type planar } }, 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 }, conformers { { x { { -37334, 10, -4 }, { -34978, 10, -4 }, { 6057, 10, -4 }, { 11275, 10, -4 }, { -1495, 10, -3 }, { 86, 10, -4 }, { -19753, 10, -4 }, { 4894, 10, -4 }, { -34425, 10, -4 }, { -30893, 10, -4 }, { -39414, 10, -4 }, { -2669, 10, -3 }, { 19851, 10, -4 }, { 27495, 10, -4 }, { 35999, 10, -4 }, { -14396, 10, -4 }, { 20832, 10, -4 }, { 42282, 10, -4 }, { 24275, 10, -4 }, { -2732, 10, -4 }, { 37265, 10, -4 }, { 12412, 10, -4 }, { 486, 10, -4 }, { 12357, 10, -4 }, { -20477, 10, -4 }, { -1731, 10, -3 }, { 5607, 10, -4 }, { 2493, 10, -4 }, { -13469, 10, -4 }, { -17899, 10, -4 }, { -469, 10, -4 }, { 236, 10, -3 }, { -41312, 10, -4 }, { -36874, 10, -4 }, { -22269, 10, -4 }, { -50177, 10, -4 }, { -25076, 10, -4 }, { 25532, 10, -4 }, { 22709, 10, -4 }, { 22717, 10, -4 }, { 19787, 10, -4 }, { 33795, 10, -4 }, { 43954, 10, -4 }, { 29865, 10, -4 }, { -15196, 10, -4 }, { 1436, 10, -3 }, { 2847, 10, -3 }, { 51775, 10, -4 }, { 22398, 10, -4 }, { 25899, 10, -4 }, { 4821, 10, -4 }, { 4303, 10, -3 }, { 13737, 10, -4 }, { -7003, 10, -4 }, { -31435, 10, -4 }, { 584, 10, -4 } }, y { { 23072, 10, -4 }, { 30636, 10, -4 }, { -20968, 10, -4 }, { -25589, 10, -4 }, { -21803, 10, -4 }, { -24489, 10, -4 }, { -21226, 10, -4 }, { -2491, 10, -3 }, { -18284, 10, -4 }, { 2005, 10, -4 }, { -7927, 10, -4 }, { 13538, 10, -4 }, { -27283, 10, -4 }, { -2999, 10, -4 }, { 9757, 10, -4 }, { 20447, 10, -4 }, { -5978, 10, -4 }, { 12334, 10, -4 }, { 27421, 10, -4 }, { 22352, 10, -4 }, { 19877, 10, -4 }, { 20369, 10, -4 }, { 181, 10, -2 }, { -18452, 10, -4 }, { -2962, 10, -3 }, { -12304, 10, -4 }, { -16678, 10, -4 }, { -34011, 10, -4 }, { -14036, 10, -4 }, { -30953, 10, -4 }, { -32824, 10, -4 }, { -15447, 10, -4 }, { -25009, 10, -4 }, { 5841, 10, -4 }, { -2926, 10, -4 }, { -6452, 10, -4 }, { 9619, 10, -4 }, { -19329, 10, -4 }, { -2748, 10, -3 }, { -36842, 10, -4 }, { -2117, 10, -4 }, { -11512, 10, -4 }, { 8749, 10, -4 }, { 18247, 10, -4 }, { 24374, 10, -4 }, { 2396, 10, -4 }, { -7359, 10, -4 }, { 7328, 10, -4 }, { 31262, 10, -4 }, { 36499, 10, -4 }, { 27618, 10, -4 }, { 20485, 10, -4 }, { 1685, 10, -3 }, { 12867, 10, -4 }, { 38549, 10, -4 }, { -29096, 10, -4 } }, z { { -3219, 10, -4 }, { 8936, 10, -4 }, { -36941, 10, -4 }, { -15308, 10, -4 }, { 17136, 10, -4 }, { 18437, 10, -4 }, { 2585, 10, -4 }, { 32965, 10, -4 }, { 1422, 10, -4 }, { -12912, 10, -4 }, { -5486, 10, -4 }, { -3719, 10, -4 }, { 34358, 10, -4 }, { -12306, 10, -4 }, { -12699, 10, -4 }, { -8985, 10, -4 }, { -25701, 10, -4 }, { 694, 10, -4 }, { 10542, 10, -4 }, { -2611, 10, -4 }, { 10604, 10, -4 }, { 1657, 10, -3 }, { 10835, 10, -4 }, { -25195, 10, -4 }, { 22503, 10, -4 }, { 22104, 10, -4 }, { 13069, 10, -4 }, { 13555, 10, -4 }, { -2721, 10, -4 }, { -2141, 10, -4 }, { 38333, 10, -4 }, { 37891, 10, -4 }, { 6466, 10, -4 }, { -21288, 10, -4 }, { -17531, 10, -4 }, { -5711, 10, -4 }, { 6378, 10, -4 }, { 29429, 10, -4 }, { 4492, 10, -3 }, { 2986, 10, -3 }, { -455, 10, -3 }, { -94, 10, -2 }, { -20178, 10, -4 }, { -15895, 10, -4 }, { -19117, 10, -4 }, { -28539, 10, -4 }, { -33431, 10, -4 }, { 25, 10, -2 }, { 503, 10, -4 }, { 16523, 10, -4 }, { -8342, 10, -4 }, { 19819, 10, -4 }, { 26793, 10, -4 }, { 16673, 10, -4 }, { 4532, 10, -4 }, { -36488, 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 "00977C3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 143129, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "12156800 1 16551938746571169958", "13402501 40 18199754798215336309", "13615921 28 18047442583814961686", "14251757 17 18129958783932404353", "14251757 5 17244712504623439968", "18336668 15 17245249826596988842", "20397935 3 17173223375150405294", "20600515 1 17116037337118566872", "35225 105 17681519813916706638", "59755656 215 18342166822175271413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47043, 10, -2 }, { 684, 10, -2 }, { 443, 10, -2 }, { 347, 10, -2 }, { 8, 10, -2 }, { 152, 10, -2 }, { -199, 10, -2 }, { -348, 10, -2 }, { -24, 10, -2 }, { 133, 10, -2 }, { 354, 10, -2 }, { -235, 10, -2 }, { 321, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 889294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 289, 10, 0 } } } } }, 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, 118, 104, 31, 126, 22, 103, 69, 101, 51, 99, 77, 59, 50, 196, 67, 162, 148, 146, 58, 133, 170, 18, 55, 8, 180, 85, 142, 172, 128, 177, 198, 82, 78, 12, 65, 176, 26, 145, 151, 61, 147, 140, 192, 197, 9, 80, 38, 62, 127, 91, 54, 144, 149, 52, 156, 41, 190, 109, 141, 199, 111, 122, 60, 32, 143, 43, 28, 2, 125, 83, 17, 164, 195, 119, 72, 168, 14, 173, 179, 25, 115, 97, 129, 150, 21, 135, 98, 16, 163, 86, 11, 84, 186, 166, 6, 138, 167, 37, 159, 120, 154, 117, 27, 139, 193, 102, 49, 152, 188, 160, 134, 15, 66, 136, 113, 182, 131, 46, 191, 47, 137, 74, 70, 73, 7, 200, 153, 3, 57, 64, 187, 95, 30, 76, 90, 33, 194, 116, 42, 110, 44, 79, 184, 169, 114, 155, 89, 20, 88, 36, 181, 94, 96, 174, 175, 23, 93, 13, 132, 71, 68, 100, 56, 121, 45, 105, 124, 92, 53, 112, 171, 87, 40, 24, 189, 158, 165, 10, 75, 106, 29, 35, 48, 4, 123, 161, 34, 5, 185, 63, 183, 108, 178, 81, 157, 107, 19, 130, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.14", "11 -0.29", "12 0.42", "15 0.14", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.15", "21 -0.29", "22 -0.29", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "36 0.15", "4 -0.57", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 15 17 18 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }