PC-Compounds ::= { { id { id cid 46266405 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 17, 31, 8, 10, 12, 9, 13, 17, 23, 44, 14, 31, 46, 13, 16, 11, 12, 17, 36, 37, 14, 15, 19, 20, 18, 38, 22, 39, 21, 25, 24, 40, 21, 41, 42, 24, 43, 26, 27, 45, 47, 48, 49, 28, 50, 29, 51, 30, 33, 30, 34, 52, 32, 35, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 895, 10, -3 }, { -24289, 10, -4 }, { 70155, 10, -4 }, { -2514, 10, -4 }, { 2025, 10, -3 }, { -37967, 10, -4 }, { 46916, 10, -4 }, { -1886, 10, -4 }, { 19753, 10, -4 }, { -14264, 10, -4 }, { 31016, 10, -4 }, { 8131, 10, -4 }, { 962, 10, -3 }, { 44045, 10, -4 }, { 28386, 10, -4 }, { -12265, 10, -4 }, { -25904, 10, -4 }, { 38787, 10, -4 }, { 10618, 10, -4 }, { 54446, 10, -4 }, { 51816, 10, -4 }, { -11166, 10, -4 }, { -51018, 10, -4 }, { 284, 10, -4 }, { 35988, 10, -4 }, { -62086, 10, -4 }, { -52815, 10, -4 }, { -74951, 10, -4 }, { -65678, 10, -4 }, { -76745, 10, -4 }, { 59358, 10, -4 }, { 58043, 10, -4 }, { -8678, 10, -3 }, { -676, 10, -2 }, { 71363, 10, -4 }, { -12237, 10, -4 }, { -16553, 10, -4 }, { 18254, 10, -4 }, { -21384, 10, -4 }, { 1952, 10, -3 }, { 64792, 10, -4 }, { 59999, 10, -4 }, { -19258, 10, -4 }, { -37586, 10, -4 }, { 1169, 10, -4 }, { 38972, 10, -4 }, { 36585, 10, -4 }, { 26013, 10, -4 }, { 43159, 10, -4 }, { -60696, 10, -4 }, { -44672, 10, -4 }, { -86781, 10, -4 }, { 5354, 10, -3 }, { 51221, 10, -4 }, { -95526, 10, -4 }, { -84839, 10, -4 }, { -89229, 10, -4 }, { -77567, 10, -4 }, { -60335, 10, -4 }, { -66379, 10, -4 }, { 76007, 10, -4 }, { 69975, 10, -4 }, { 78334, 10, -4 } }, y { { 13795, 10, -4 }, { 10371, 10, -4 }, { -5099, 10, -4 }, { -4155, 10, -4 }, { -7365, 10, -4 }, { -1729, 10, -4 }, { -5167, 10, -4 }, { -15016, 10, -4 }, { 2662, 10, -4 }, { -2532, 10, -4 }, { 1228, 10, -3 }, { 4729, 10, -4 }, { -16423, 10, -4 }, { 8191, 10, -4 }, { 25665, 10, -4 }, { -24381, 10, -4 }, { 2925, 10, -4 }, { 3496, 10, -3 }, { -27129, 10, -4 }, { 17487, 10, -4 }, { 30871, 10, -4 }, { -34997, 10, -4 }, { 1074, 10, -4 }, { -36384, 10, -4 }, { 49271, 10, -4 }, { -4479, 10, -4 }, { 9382, 10, -4 }, { -1724, 10, -4 }, { 12139, 10, -4 }, { 6584, 10, -4 }, { -10884, 10, -4 }, { -25822, 10, -4 }, { -767, 10, -3 }, { 21029, 10, -4 }, { -32458, 10, -4 }, { 4741, 10, -4 }, { -12025, 10, -4 }, { 28876, 10, -4 }, { -23825, 10, -4 }, { -28278, 10, -4 }, { 1518, 10, -3 }, { 38025, 10, -4 }, { -42184, 10, -4 }, { -7839, 10, -4 }, { -44633, 10, -4 }, { -11517, 10, -4 }, { 50942, 10, -4 }, { 52183, 10, -4 }, { 55892, 10, -4 }, { -10978, 10, -4 }, { 14006, 10, -4 }, { 872, 10, -3 }, { -3048, 10, -3 }, { -27288, 10, -4 }, { -1126, 10, -4 }, { -9108, 10, -4 }, { -17362, 10, -4 }, { 19824, 10, -4 }, { 1867, 10, -3 }, { 31503, 10, -4 }, { -28107, 10, -4 }, { -4317, 10, -3 }, { -31234, 10, -4 } }, z { { 15558, 10, -4 }, { -3134, 10, -4 }, { 7364, 10, -4 }, { 6062, 10, -4 }, { -10307, 10, -4 }, { 11645, 10, -4 }, { 3672, 10, -4 }, { -309, 10, -3 }, { -2135, 10, -4 }, { 14549, 10, -4 }, { -2109, 10, -4 }, { 7354, 10, -4 }, { -10929, 10, -4 }, { 732, 10, -4 }, { -5023, 10, -4 }, { -4421, 10, -4 }, { 648, 10, -3 }, { -5099, 10, -4 }, { -1993, 10, -3 }, { 66, 10, -3 }, { -2256, 10, -4 }, { -13419, 10, -4 }, { 6947, 10, -4 }, { -21171, 10, -4 }, { -8225, 10, -4 }, { 13368, 10, -4 }, { -4112, 10, -4 }, { 873, 10, -3 }, { -8749, 10, -4 }, { -2328, 10, -4 }, { 6719, 10, -4 }, { 9285, 10, -4 }, { 15596, 10, -4 }, { -20566, 10, -4 }, { 12283, 10, -4 }, { 22495, 10, -4 }, { 19508, 10, -4 }, { -7335, 10, -4 }, { 1431, 10, -4 }, { -26074, 10, -4 }, { 2735, 10, -4 }, { -2305, 10, -4 }, { -14341, 10, -4 }, { 19774, 10, -4 }, { -28177, 10, -4 }, { 3596, 10, -4 }, { -19025, 10, -4 }, { -4761, 10, -4 }, { -3253, 10, -4 }, { 21979, 10, -4 }, { -9515, 10, -4 }, { -5932, 10, -4 }, { 444, 10, -4 }, { 17736, 10, -4 }, { 14788, 10, -4 }, { 26279, 10, -4 }, { 11138, 10, -4 }, { -24944, 10, -4 }, { -28416, 10, -4 }, { -17629, 10, -4 }, { 21194, 10, -4 }, { 14038, 10, -4 }, { 3928, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1F82500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11253, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55851, 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 { "11135926 11 17917427597884817967", "11719270 70 18131071511053581327", "11991303 11 18270682103396806127", "12107183 9 18412541003628973170", "12128747 34 17241038782629253082", "12422481 6 18113899398748946957", "13383668 362 18269260435056952818", "13540713 5 18126557054265728238", "13911987 19 18058466455125693521", "14117953 113 18272655619763168734", "15131766 46 17680719421429702524", "15849732 13 18410851028218226346", "16728300 4 17972867078396249794", "19301679 30 17975125454274643026", "19302320 297 18412269449720397445", "19319366 153 17917992755008474103", "20511986 3 18128530656247048080", "20715895 44 18343303682226801420", "21781055 127 17131010706205226338", "23569917 315 17988933253269303974", "249057 3 18341615941022007036", "2838139 119 18334570266000051661", "3044373 193 18334303084125895144", "3178227 256 18412827962698503307", "4144715 1 17677061247106032465", "4625314 4 18333448768951404971", "6058803 2 17981593073446942006", "6086070 43 17274258486511418618", "6371009 1 18202563951603470776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 2175, 10, -2 }, { 456, 10, -2 }, { 162, 10, -2 }, { 2777, 10, -2 }, { 13, 10, -1 }, { 39, 10, -2 }, { 337, 10, -2 }, { -689, 10, -2 }, { -884, 10, -2 }, { 243, 10, -2 }, { 146, 10, -2 }, { -92, 10, -2 }, { -55, 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 { 1480193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 80, 29, 102, 22, 62, 55, 71, 124, 46, 59, 57, 73, 53, 30, 127, 128, 38, 76, 122, 54, 123, 28, 35, 100, 115, 18, 45, 125, 119, 110, 51, 116, 95, 121, 120, 48, 104, 96, 6, 79, 41, 93, 39, 69, 9, 67, 47, 106, 64, 101, 5, 21, 70, 114, 78, 60, 91, 97, 58, 94, 113, 3, 92, 14, 86, 66, 75, 44, 26, 33, 20, 118, 56, 65, 8, 105, 31, 40, 4, 89, 23, 87, 107, 103, 126, 90, 25, 85, 74, 13, 68, 10, 50, 83, 99, 72, 117, 52, 37, 63, 109, 15, 82, 7, 112, 12, 24, 111, 61, 84, 43, 19, 2, 32, 49, 16, 108, 81, 88, 34, 36, 27, 77, 98, 17, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.36", "11 0.09", "12 0.63", "13 0.18", "14 0.12", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.57", "30 -0.15", "31 0.57", "32 0.06", "33 0.14", "34 0.14", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.37", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "6 -0.55", "7 -0.55", "8 0.12", "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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 11 14 15 18 20 21 rings", "6 23 26 27 28 29 30 rings", "6 4 5 8 9 12 13 rings", "6 8 13 16 19 22 24 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }