PC-Compounds ::= { { id { id cid 11674147 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23 }, aid2 { 14, 20, 23, 22, 49, 14, 16, 45, 7, 8, 24, 25, 10, 11, 13, 26, 9, 27, 28, 12, 29, 30, 14, 31, 32, 15, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 17, 43, 44, 18, 19, 20, 46, 21, 47, 22, 22, 48, 50, 51, 52 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 10, top 11, bottom 13, below 26, parity any, type tetrahedral }, planar { left 11, ltop 6, lbottom 35, right 12, rtop 36, rbottom 8, parity opposite, 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 }, conformers { { x { { 32504, 10, -4 }, { -8619, 10, -4 }, { -9845, 10, -4 }, { 32822, 10, -4 }, { 2823, 10, -4 }, { -41987, 10, -4 }, { 14928, 10, -4 }, { -10457, 10, -4 }, { 27948, 10, -4 }, { -4048, 10, -3 }, { -30183, 10, -4 }, { -22197, 10, -4 }, { -54829, 10, -4 }, { 31261, 10, -4 }, { -28099, 10, -4 }, { 36176, 10, -4 }, { 2394, 10, -3 }, { 13188, 10, -4 }, { 23324, 10, -4 }, { 1818, 10, -4 }, { 11955, 10, -4 }, { 1202, 10, -4 }, { -719, 10, -3 }, { 2238, 10, -4 }, { 4219, 10, -4 }, { -42874, 10, -4 }, { 15596, 10, -4 }, { 13321, 10, -4 }, { -9619, 10, -4 }, { -12328, 10, -4 }, { 27251, 10, -4 }, { 36239, 10, -4 }, { -40085, 10, -4 }, { -49331, 10, -4 }, { -28211, 10, -4 }, { -24186, 10, -4 }, { -63581, 10, -4 }, { -56184, 10, -4 }, { -54708, 10, -4 }, { -27881, 10, -4 }, { -18883, 10, -4 }, { -28136, 10, -4 }, { 42617, 10, -4 }, { 41943, 10, -4 }, { 31983, 10, -4 }, { 14223, 10, -4 }, { 3163, 10, -3 }, { 11607, 10, -4 }, { -8507, 10, -4 }, { -16515, 10, -4 }, { -5955, 10, -4 }, { 837, 10, -4 } }, y { { 1471, 10, -3 }, { -18538, 10, -4 }, { -37641, 10, -4 }, { 8592, 10, -4 }, { 27572, 10, -4 }, { 8517, 10, -4 }, { 31972, 10, -4 }, { 2852, 10, -3 }, { 31559, 10, -4 }, { -6371, 10, -4 }, { 13532, 10, -4 }, { 23537, 10, -4 }, { 10705, 10, -4 }, { 17491, 10, -4 }, { -9294, 10, -4 }, { -5302, 10, -4 }, { -13875, 10, -4 }, { -12254, 10, -4 }, { -23462, 10, -4 }, { -20217, 10, -4 }, { -31426, 10, -4 }, { -29803, 10, -4 }, { -8523, 10, -4 }, { 33722, 10, -4 }, { 17209, 10, -4 }, { 14237, 10, -4 }, { 25776, 10, -4 }, { 42265, 10, -4 }, { 23099, 10, -4 }, { 39009, 10, -4 }, { 38057, 10, -4 }, { 35217, 10, -4 }, { -12476, 10, -4 }, { -9636, 10, -4 }, { 8622, 10, -4 }, { 28509, 10, -4 }, { 7469, 10, -4 }, { 21304, 10, -4 }, { 5077, 10, -4 }, { -19876, 10, -4 }, { -7108, 10, -4 }, { -3372, 10, -4 }, { -607, 10, -3 }, { -8664, 10, -4 }, { 11877, 10, -4 }, { -4786, 10, -4 }, { -24839, 10, -4 }, { -38857, 10, -4 }, { -43639, 10, -4 }, { -8362, 10, -4 }, { 1439, 10, -4 }, { -11017, 10, -4 } }, z { { -17839, 10, -4 }, { 1696, 10, -3 }, { -3196, 10, -4 }, { 4562, 10, -4 }, { -1679, 10, -4 }, { -5947, 10, -4 }, { 6644, 10, -4 }, { 5915, 10, -4 }, { -1346, 10, -4 }, { -9574, 10, -4 }, { 2011, 10, -4 }, { -2007, 10, -4 }, { 2092, 10, -4 }, { -5927, 10, -4 }, { -17965, 10, -4 }, { 2488, 10, -4 }, { 101, 10, -3 }, { 9745, 10, -4 }, { -9104, 10, -4 }, { 8367, 10, -4 }, { -1048, 10, -3 }, { -1745, 10, -4 }, { 27015, 10, -4 }, { -1075, 10, -3 }, { -5001, 10, -4 }, { -15277, 10, -4 }, { 15656, 10, -4 }, { 1008, 10, -3 }, { 154, 10, -2 }, { 8526, 10, -4 }, { -10141, 10, -4 }, { 4818, 10, -4 }, { -462, 10, -4 }, { -15174, 10, -4 }, { 1151, 10, -3 }, { -11466, 10, -4 }, { -3646, 10, -4 }, { 4524, 10, -4 }, { 11496, 10, -4 }, { -20762, 10, -4 }, { -125, 10, -2 }, { -27171, 10, -4 }, { -6344, 10, -4 }, { 11173, 10, -4 }, { 14133, 10, -4 }, { 17538, 10, -4 }, { -15976, 10, -4 }, { -18403, 10, -4 }, { -10734, 10, -4 }, { 32753, 10, -4 }, { 22684, 10, -4 }, { 34038, 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 "00B2222300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385945, 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 { 40596, 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 { "12038231 1 17836363752888111469", "12156800 1 15687533628430510648", "12596599 1 17697322810900920088", "13122387 1 17403171500261729717", "17492 54 18262227936672575717", "19026451 147 18123151737683856655", "19930381 70 18411698755956642205", "20764821 26 16897072336789293509", "21197605 99 18191879027218562675", "238 59 18408891728145452448", "463206 1 18412260640679559405", "474 4 18335136471153587191", "6287921 2 18200028435114075779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 755, 10, -2 }, { 502, 10, -2 }, { 157, 10, -2 }, { 798, 10, -2 }, { 17, 10, -2 }, { -6, 10, -1 }, { 275, 10, -2 }, { 204, 10, -2 }, { -261, 10, -2 }, { 43, 10, -2 }, { 2, 10, -1 }, { -69, 10, -2 }, { -44, 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 { 896114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2678, 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, 107, 18, 7, 69, 81, 76, 58, 111, 85, 29, 99, 33, 144, 131, 115, 11, 67, 12, 98, 50, 3, 139, 141, 62, 70, 89, 6, 114, 100, 66, 37, 65, 142, 43, 19, 47, 21, 79, 61, 72, 49, 55, 129, 80, 30, 24, 15, 95, 148, 35, 104, 39, 112, 151, 128, 28, 84, 93, 52, 135, 155, 143, 57, 82, 90, 102, 123, 32, 51, 13, 154, 125, 127, 68, 48, 156, 145, 56, 113, 25, 87, 75, 103, 134, 130, 71, 126, 42, 45, 119, 109, 63, 8, 83, 101, 20, 31, 117, 46, 124, 14, 10, 4, 60, 9, 73, 136, 138, 74, 88, 96, 92, 94, 2, 97, 150, 36, 149, 38, 106, 86, 78, 53, 122, 153, 16, 133, 118, 27, 26, 22, 59, 140, 152, 110, 23, 132, 91, 147, 64, 54, 121, 5, 44, 17, 77, 146, 116, 105, 137, 40, 41, 120, 108, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "11 -0.29", "12 -0.29", "14 0.57", "16 0.44", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "3 -0.53", "35 0.15", "36 0.15", "4 -0.73", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "6 0.14", "8 0.14", "9 0.06" } }, { 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 { 11, 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "5 5 7 8 9 12 hydrophobe", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }