PC-Compound ::= { id { id cid 60613060 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 15, 17, 24, 18, 25, 13, 13, 20, 21, 10, 12, 22, 23, 10, 13, 26, 27, 15, 12, 14, 16, 17, 28, 29, 19, 30, 18, 19, 35, 23, 33, 34, 22, 31, 32, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, double, triple, triple, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -7981, 10, -4 }, { -41964, 10, -4 }, { -63362, 10, -4 }, { 26402, 10, -4 }, { 44079, 10, -4 }, { -377, 10, -4 }, { 64165, 10, -4 }, { 47107, 10, -4 }, { 24173, 10, -4 }, { 10836, 10, -4 }, { -24401, 10, -4 }, { -10872, 10, -4 }, { 31497, 10, -4 }, { -26735, 10, -4 }, { 8705, 10, -4 }, { -35139, 10, -4 }, { -39809, 10, -4 }, { -50548, 10, -4 }, { -48212, 10, -4 }, { 52299, 10, -4 }, { 49936, 10, -4 }, { 57865, 10, -4 }, { 49393, 10, -4 }, { -43299, 10, -4 }, { -73759, 10, -4 }, { 22291, 10, -4 }, { 30402, 10, -4 }, { -18475, 10, -4 }, { 15892, 10, -4 }, { -34018, 10, -4 }, { 42227, 10, -4 }, { 56221, 10, -4 }, { 50039, 10, -4 }, { 62892, 10, -4 }, { -56061, 10, -4 }, { -45045, 10, -4 }, { -51819, 10, -4 }, { -34124, 10, -4 }, { -83267, 10, -4 }, { -7335, 10, -3 }, { -73807, 10, -4 } }, y { { 27745, 10, -4 }, { -24346, 10, -4 }, { -6859, 10, -4 }, { -1722, 10, -4 }, { -4371, 10, -4 }, { 6233, 10, -4 }, { 2036, 10, -3 }, { -3803, 10, -3 }, { 8825, 10, -4 }, { 14006, 10, -4 }, { 7455, 10, -4 }, { 12481, 10, -4 }, { 483, 10, -4 }, { -6169, 10, -4 }, { 26013, 10, -4 }, { 1623, 10, -3 }, { -1102, 10, -3 }, { -2246, 10, -4 }, { 11378, 10, -4 }, { -12523, 10, -4 }, { -166, 10, -3 }, { 10617, 10, -4 }, { -26738, 10, -4 }, { -2891, 10, -3 }, { 2771, 10, -4 }, { 2619, 10, -4 }, { 17338, 10, -4 }, { -13155, 10, -4 }, { 33617, 10, -4 }, { 26961, 10, -4 }, { -937, 10, -4 }, { -10164, 10, -4 }, { -9679, 10, -4 }, { -10336, 10, -4 }, { 18771, 10, -4 }, { -39701, 10, -4 }, { -24075, 10, -4 }, { -26951, 10, -4 }, { -2637, 10, -4 }, { 7539, 10, -4 }, { 10068, 10, -4 } }, z { { -8805, 10, -4 }, { 2927, 10, -4 }, { -65, 10, -4 }, { -15436, 10, -4 }, { -673, 10, -4 }, { 3346, 10, -4 }, { 11913, 10, -4 }, { -6417, 10, -4 }, { 5994, 10, -4 }, { 1202, 10, -4 }, { -1136, 10, -4 }, { -1516, 10, -4 }, { -4414, 10, -4 }, { 731, 10, -4 }, { -5241, 10, -4 }, { -2638, 10, -4 }, { 1099, 10, -4 }, { -404, 10, -4 }, { -2274, 10, -4 }, { -9587, 10, -4 }, { 12398, 10, -4 }, { 12107, 10, -4 }, { -7804, 10, -4 }, { 16375, 10, -4 }, { -1682, 10, -4 }, { 14827, 10, -4 }, { 8932, 10, -4 }, { 1879, 10, -4 }, { -7952, 10, -4 }, { -3851, 10, -4 }, { 20099, 10, -4 }, { 15296, 10, -4 }, { -19925, 10, -4 }, { -7874, 10, -4 }, { -3451, 10, -4 }, { 16173, 10, -4 }, { 21259, 10, -4 }, { 22014, 10, -4 }, { -1163, 10, -4 }, { -11534, 10, -4 }, { 6488, 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 "039CE1C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727725, 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 { 40605, 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 { "10835480 77 18342167843602839336", "117089 54 17269209259210017886", "11796584 16 18040994059449387515", "11991303 11 13334748937422264129", "12390115 104 9222967992834796415", "12516196 113 18272930535560446513", "12596602 18 17489590056177594451", "13073987 5 18202565042514737784", "13402501 40 18412266099335170551", "13533116 47 17846493721387710610", "13685833 64 18411138039307385833", "13911882 115 18413671318746047146", "14251752 14 17095233710239245125", "14461889 52 18340479050277861480", "14866123 147 18124042230670776993", "14910302 57 18187927222939389926", "15183329 4 15936413316579008052", "17492 89 17900827355838091747", "1813 80 17821730516048987916", "21130935 74 18201721730550782395", "21267235 1 18333737927466612377", "23198884 109 13840263676711381637", "23559900 14 18337104687663097657", "23572383 38 18409450288716383890", "239999 70 18273215271308397742", "3004659 81 17967820444288015972", "312425 54 18129387011915677824", "316301 35 18265613187621297578", "335352 9 18333729144342849453", "3383291 50 18260833743883015611", "4073 2 18410013268807929466", "4325135 7 18260265283259628068", "44062 13 18260832644128358571", "5104073 3 17845652530605181448", "59755656 215 18260264114796180919", "9709674 26 17972040511986898961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48081, 10, -2 }, { 178, 10, -1 }, { 332, 10, -2 }, { 112, 10, -2 }, { 113, 10, -2 }, { 206, 10, -2 }, { 16, 10, -2 }, { 697, 10, -2 }, { 227, 10, -2 }, { -178, 10, -2 }, { -25, 10, -2 }, { -128, 10, -2 }, { 24, 10, -2 }, { 318, 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 { 995404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 29, 141, 164, 80, 52, 176, 43, 172, 42, 58, 175, 151, 184, 68, 161, 132, 47, 187, 26, 179, 183, 134, 124, 125, 100, 155, 11, 130, 91, 186, 123, 170, 189, 28, 53, 51, 63, 65, 136, 115, 104, 44, 180, 101, 9, 137, 54, 32, 49, 97, 169, 162, 94, 171, 79, 78, 188, 177, 46, 36, 131, 6, 15, 154, 90, 59, 167, 35, 156, 81, 38, 149, 17, 66, 138, 191, 72, 92, 3, 148, 114, 98, 12, 85, 18, 77, 21, 117, 102, 143, 182, 40, 24, 110, 181, 165, 39, 142, 129, 76, 99, 30, 166, 14, 174, 86, 163, 83, 158, 107, 5, 160, 128, 113, 152, 87, 34, 20, 118, 119, 127, 173, 4, 16, 31, 61, 122, 8, 62, 57, 89, 139, 105, 144, 121, 37, 13, 7, 64, 133, 120, 108, 10, 135, 23, 103, 84, 60, 145, 93, 50, 96, 126, 106, 112, 168, 146, 88, 45, 95, 55, 111, 178, 25, 56, 157, 27, 109, 185, 71, 67, 70, 150, 19, 69, 74, 147, 2, 153, 48, 22, 33, 73, 75, 190, 159, 82, 116, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.08", "10 0.05", "11 0.05", "12 0.33", "13 0.57", "14 -0.15", "15 -0.11", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.5", "21 0.5", "22 0.36", "23 0.36", "24 0.28", "25 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "35 0.15", "4 -0.57", "5 -0.66", "6 -0.57", "7 -0.56", "8 -0.56", "9 0.24" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 1 6 10 12 15 rings", "6 11 14 16 17 18 19 rings" } } }, count { heavy-atom 25, 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 1 } }