PC-Compounds ::= { { id { id cid 59213046 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 8, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 12, 13, 7, 19, 20, 11, 23, 24, 7, 9, 9, 10, 7, 10, 14, 9, 13, 15, 16, 12, 26, 27, 28, 29, 17, 18, 30, 22, 31, 21, 32, 25, 33, 21, 34, 35, 36, 37, 38, 39, 40, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 22496, 10, -4 }, { -20706, 10, -4 }, { 3132, 10, -4 }, { -1077, 10, -4 }, { -1956, 10, -4 }, { -22192, 10, -4 }, { -14436, 10, -4 }, { 18701, 10, -4 }, { 4426, 10, -4 }, { -15291, 10, -4 }, { 15345, 10, -4 }, { 26499, 10, -4 }, { 27302, 10, -4 }, { -36137, 10, -4 }, { 23901, 10, -4 }, { -22716, 10, -4 }, { 41105, 10, -4 }, { -43306, 10, -4 }, { -25483, 10, -4 }, { -22296, 10, -4 }, { -36585, 10, -4 }, { 37705, 10, -4 }, { 3815, 10, -4 }, { -8556, 10, -4 }, { 46307, 10, -4 }, { 13615, 10, -4 }, { 18481, 10, -4 }, { 35465, 10, -4 }, { 291, 10, -2 }, { -41664, 10, -4 }, { 17364, 10, -4 }, { -17692, 10, -4 }, { 47936, 10, -4 }, { -54077, 10, -4 }, { -31118, 10, -4 }, { -17039, 10, -4 }, { -32108, 10, -4 }, { -12514, 10, -4 }, { -28236, 10, -4 }, { -27312, 10, -4 }, { -42106, 10, -4 }, { 41756, 10, -4 }, { 11864, 10, -4 }, { 5256, 10, -4 }, { -5444, 10, -4 }, { -939, 10, -3 }, { -17767, 10, -4 }, { -8123, 10, -4 }, { 57054, 10, -4 } }, y { { 11553, 10, -4 }, { -176, 10, -4 }, { 27089, 10, -4 }, { -5715, 10, -4 }, { -11562, 10, -4 }, { -5989, 10, -4 }, { -408, 10, -3 }, { -1127, 10, -3 }, { -9405, 10, -4 }, { -9842, 10, -4 }, { 32808, 10, -4 }, { 22477, 10, -4 }, { -774, 10, -4 }, { -422, 10, -3 }, { -23772, 10, -4 }, { -11845, 10, -4 }, { -2779, 10, -4 }, { -6289, 10, -4 }, { -10187, 10, -4 }, { 13842, 10, -4 }, { -10107, 10, -4 }, { -25778, 10, -4 }, { 26424, 10, -4 }, { 3488, 10, -3 }, { -15282, 10, -4 }, { 35779, 10, -4 }, { 41821, 10, -4 }, { 26978, 10, -4 }, { 19176, 10, -4 }, { -125, 10, -3 }, { -32095, 10, -4 }, { -14832, 10, -4 }, { 527, 10, -3 }, { -4934, 10, -4 }, { -18024, 10, -4 }, { -14881, 10, -4 }, { -5912, 10, -4 }, { 18732, 10, -4 }, { 18944, 10, -4 }, { 15346, 10, -4 }, { -11742, 10, -4 }, { -35515, 10, -4 }, { 19824, 10, -4 }, { 36292, 10, -4 }, { 22154, 10, -4 }, { 35099, 10, -4 }, { 30271, 10, -4 }, { 45212, 10, -4 }, { -16851, 10, -4 } }, z { { 6781, 10, -4 }, { 23726, 10, -4 }, { -7101, 10, -4 }, { 11993, 10, -4 }, { -11367, 10, -4 }, { 232, 10, -4 }, { 11634, 10, -4 }, { 245, 10, -4 }, { 315, 10, -4 }, { -11376, 10, -4 }, { -1632, 10, -4 }, { -1456, 10, -4 }, { 3469, 10, -4 }, { 106, 10, -4 }, { -3104, 10, -4 }, { -22988, 10, -4 }, { 3344, 10, -4 }, { -11636, 10, -4 }, { 33004, 10, -4 }, { 26899, 10, -4 }, { -23195, 10, -4 }, { -3228, 10, -4 }, { -2172, 10, -3 }, { -294, 10, -3 }, { -4, 10, -4 }, { 8799, 10, -4 }, { -7042, 10, -4 }, { 2968, 10, -4 }, { -11585, 10, -4 }, { 8976, 10, -4 }, { -5611, 10, -4 }, { -32169, 10, -4 }, { 5917, 10, -4 }, { -11777, 10, -4 }, { 27823, 10, -4 }, { 38161, 10, -4 }, { 40602, 10, -4 }, { 27511, 10, -4 }, { 19245, 10, -4 }, { 36516, 10, -4 }, { -32405, 10, -4 }, { -5823, 10, -4 }, { -25095, 10, -4 }, { -26269, 10, -4 }, { -25749, 10, -4 }, { 7977, 10, -4 }, { -6679, 10, -4 }, { -6571, 10, -4 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038784F600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 104605, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35695, 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 { "10165383 225 16815219099096453684", "11578080 2 16806753817551035197", "11640471 11 17844546589131846401", "12156800 1 17543862938067829489", "12236239 1 17846775221675860566", "12293681 4 18113614564875565345", "12422481 6 18126307267673999729", "12553582 1 18337686256288866218", "13009979 54 17846779645465723822", "13965767 371 17413334380710681074", "14251757 17 18045470111341443605", "17357779 13 18261385624993070836", "1813 80 18272377434030202702", "18219364 16 17827079816000630592", "19930381 70 17832129899109300789", "23352939 185 18271792523829427085", "23419403 2 17677348228283154257", "23598291 2 18059869350104902350", "238 59 17613136882069759893", "35225 105 17248641755148437956", "4409770 3 16112927521865392766", "474 4 18268136746746841798", "57527295 17 17751333137345525143", "6438718 38 18051413963663337752", "6992083 37 18059584516178799746", "70251023 43 18337379431808974406", "81228 2 17970342616540771012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 725, 10, -2 }, { 342, 10, -2 }, { 25, 10, -1 }, { 243, 10, -2 }, { 375, 10, -2 }, { 144, 10, -2 }, { -429, 10, -2 }, { -71, 10, -2 }, { 237, 10, -2 }, { -115, 10, -2 }, { -377, 10, -2 }, { -13, 10, -2 }, { -69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1048533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 28, 37, 33, 35, 7, 14, 4, 58, 59, 10, 8, 56, 62, 17, 5, 6, 64, 12, 63, 27, 46, 52, 51, 9, 50, 21, 24, 25, 48, 3, 18, 61, 67, 32, 42, 31, 57, 49, 41, 13, 15, 45, 26, 29, 16, 36, 22, 43, 1, 30, 66, 20, 34, 23, 11, 47, 53, 44, 39, 60, 55, 19, 40, 65, 54, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.36", "10 0.31", "11 0.27", "12 0.28", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.84", "20 0.37", "21 -0.15", "22 -0.15", "23 0.27", "24 0.27", "25 -0.15", "3 -0.81", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.62", "41 0.15", "42 0.15", "49 0.15", "5 -0.62", "7 0.41", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 3 cation", "3 2 4 7 cation", "3 4 5 9 cation", "6 4 5 6 7 9 10 rings", "6 6 10 14 16 18 21 rings", "6 8 13 15 17 22 25 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 } } }