PC-Compounds ::= { { id { id cid 69752459 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 9, 13, 12, 13, 12, 26, 27, 13, 30, 31, 18, 32, 33, 7, 8, 9, 19, 8, 20, 21, 22, 23, 10, 11, 12, 14, 15, 16, 24, 17, 25, 18, 28, 18, 29 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2675, 10, -3 }, { 25184, 10, -4 }, { 4089, 10, -4 }, { 46057, 10, -4 }, { -51149, 10, -4 }, { 7277, 10, -4 }, { 3413, 10, -4 }, { 15233, 10, -4 }, { 13268, 10, -4 }, { 5176, 10, -4 }, { -9255, 10, -4 }, { 1175, 10, -3 }, { 31968, 10, -4 }, { -16071, 10, -4 }, { -16356, 10, -4 }, { -29984, 10, -4 }, { -30269, 10, -4 }, { -37082, 10, -4 }, { 1057, 10, -4 }, { 5374, 10, -4 }, { -5552, 10, -4 }, { 14194, 10, -4 }, { 25012, 10, -4 }, { -10691, 10, -4 }, { -11197, 10, -4 }, { -4841, 10, -4 }, { 9307, 10, -4 }, { -35179, 10, -4 }, { -35688, 10, -4 }, { 51586, 10, -4 }, { 50445, 10, -4 }, { -56305, 10, -4 }, { -56093, 10, -4 } }, y { { 6119, 10, -4 }, { -17589, 10, -4 }, { -28078, 10, -4 }, { -7063, 10, -4 }, { -35, 10, -3 }, { 20179, 10, -4 }, { 28575, 10, -4 }, { 32433, 10, -4 }, { 6646, 10, -4 }, { -4358, 10, -4 }, { -3328, 10, -4 }, { -16334, 10, -4 }, { -6132, 10, -4 }, { -825, 10, -4 }, { -4847, 10, -4 }, { 163, 10, -4 }, { -3859, 10, -4 }, { -1354, 10, -4 }, { 21203, 10, -4 }, { 24844, 10, -4 }, { 34601, 10, -4 }, { 41077, 10, -4 }, { 31551, 10, -4 }, { 376, 10, -4 }, { -6802, 10, -4 }, { -27322, 10, -4 }, { -36664, 10, -4 }, { 2118, 10, -4 }, { -5059, 10, -4 }, { 1267, 10, -4 }, { -16047, 10, -4 }, { -1453, 10, -4 }, { 1462, 10, -4 } }, z { { -2397, 10, -4 }, { 1636, 10, -4 }, { 3659, 10, -4 }, { -388, 10, -4 }, { -37, 10, -3 }, { -4548, 10, -4 }, { 7275, 10, -4 }, { -1126, 10, -4 }, { -2328, 10, -4 }, { -369, 10, -4 }, { -373, 10, -4 }, { 158, 10, -3 }, { -382, 10, -4 }, { 11537, 10, -4 }, { -12284, 10, -4 }, { 11537, 10, -4 }, { -12285, 10, -4 }, { -374, 10, -4 }, { -13421, 10, -4 }, { 17256, 10, -4 }, { 6458, 10, -4 }, { -7584, 10, -4 }, { 3444, 10, -4 }, { 20911, 10, -4 }, { -21656, 10, -4 }, { 8362, 10, -4 }, { 4952, 10, -4 }, { 20883, 10, -4 }, { -21631, 10, -4 }, { -186, 10, -3 }, { 1084, 10, -4 }, { -9, 10, -1 }, { 8264, 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 "0428568B00000001" }, { 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 { 782253, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 17540285427936850397", "104564 63 18196095447662087972", "10967382 1 18410013243154169810", "11471102 20 18408321103143267933", "11578080 2 17413832541241048681", "12236239 1 17917992767624057527", "13132413 78 18342178812811877412", "13134695 92 18409443691604250540", "13140716 1 18265048206126960826", "13965767 371 17125958321052089377", "15490181 8 17690826179128876280", "16945 1 18408604789959492716", "17357990 137 17630636529091785233", "1813 80 18200890473905445350", "18186145 218 18339633546804587551", "18785283 64 18043538419598223489", "193761 8 17833552671366148698", "200 152 18413666903372051519", "20645476 183 18059571425809727823", "20671657 1 18268711799501625357", "21296965 67 18339922619383499644", "21639500 275 18337945813598988189", "22112679 90 17561091336245230817", "221490 88 18192436487713448187", "22289505 5 18262505988961460189", "2255824 54 18340768255388764781", "23175994 123 18261398814631739428", "2334 1 17761495094270589732", "23388829 49 18342742879562031032", "23402539 116 18343015563220708758", "23419403 2 14428742043207544459", "23558518 356 17612024180782228722", "23598291 2 18058721533095895901", "25 1 18264488562459665132", "2748010 2 18266167341064595228", "3060560 45 18412259549451801079", "3286 77 18261395602328582879", "34934 24 18122065308220528401", "350125 39 17759252082028453434", "474 4 18197492033318827041", "568465 68 17968396587959165835", "589210 1 17833830847686643750", "6992083 37 17988646280849381023", "7364860 26 18341329010629923273", "7471813 234 18060127752623099153", "74978 22 18268712877633115279", "77492 1 17917994983837614847", "81228 2 17831302700986966160", "8272917 22 18339651057766236647", "84936 182 17842554321344328393", "9981440 41 17121397941751584176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34553, 10, -2 }, { 66, 10, -1 }, { 273, 10, -2 }, { 99, 10, -2 }, { 335, 10, -2 }, { 184, 10, -2 }, { 2, 10, -2 }, { -153, 10, -2 }, { 25, 10, -2 }, { -243, 10, -2 }, { -31, 10, -2 }, { 73, 10, -2 }, { 3, 10, -2 }, { -28, 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 { 754819, 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 { 1822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 -0.62", "12 0.41", "13 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.9", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.9", "5 -0.9", "6 -0.07", "7 -0.2", "8 -0.2", "9 0.28" } }, { 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 { 26, 10, -1 } }, { 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 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "4 1 2 4 13 cation", "6 1 2 9 10 12 13 rings", "6 11 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 17 } } }