PC-Compounds ::= { { id { id cid 5971481 }, 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 }, element { br, br, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 20, 22, 10, 12, 19, 25, 15, 34, 8, 10, 11, 12, 26, 10, 12, 13, 16, 17, 14, 27, 15, 18, 19, 22, 28, 23, 29, 20, 30, 21, 21, 31, 24, 24, 32, 33, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 12, right 13, rtop 27, rbottom 14, 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 }, conformers { { x { { -51249, 10, -4 }, { 66467, 10, -4 }, { 16049, 10, -4 }, { -9191, 10, -4 }, { -51634, 10, -4 }, { -26484, 10, -4 }, { 21463, 10, -4 }, { 13722, 10, -4 }, { -527, 10, -4 }, { 13149, 10, -4 }, { 35305, 10, -4 }, { 139, 10, -4 }, { -11696, 10, -4 }, { -24997, 10, -4 }, { -31978, 10, -4 }, { 42674, 10, -4 }, { 42052, 10, -4 }, { -30739, 10, -4 }, { -44702, 10, -4 }, { -43463, 10, -4 }, { -50445, 10, -4 }, { 56607, 10, -4 }, { 55982, 10, -4 }, { 63259, 10, -4 }, { -49764, 10, -4 }, { 17955, 10, -4 }, { -11399, 10, -4 }, { 37803, 10, -4 }, { 37289, 10, -4 }, { -25296, 10, -4 }, { -60372, 10, -4 }, { 61179, 10, -4 }, { 74108, 10, -4 }, { -32963, 10, -4 }, { -55562, 10, -4 }, { -53376, 10, -4 }, { -39218, 10, -4 } }, y { { -20791, 10, -4 }, { 19519, 10, -4 }, { -17853, 10, -4 }, { 9825, 10, -4 }, { 16595, 10, -4 }, { 9962, 10, -4 }, { -1264, 10, -4 }, { 681, 10, -3 }, { -5901, 10, -4 }, { -9544, 10, -4 }, { -1084, 10, -4 }, { 4576, 10, -4 }, { -11311, 10, -4 }, { -7543, 10, -4 }, { 295, 10, -3 }, { 7593, 10, -4 }, { -9585, 10, -4 }, { -1462, 10, -3 }, { 6366, 10, -4 }, { -11207, 10, -4 }, { -712, 10, -4 }, { 7765, 10, -4 }, { -9412, 10, -4 }, { -736, 10, -4 }, { 29602, 10, -4 }, { 13463, 10, -4 }, { -19039, 10, -4 }, { 14334, 10, -4 }, { -16615, 10, -4 }, { -22811, 10, -4 }, { 2018, 10, -4 }, { -16026, 10, -4 }, { -726, 10, -4 }, { 1651, 10, -3 }, { 36721, 10, -4 }, { 29897, 10, -4 }, { 32514, 10, -4 } }, z { { -26088, 10, -4 }, { -17725, 10, -4 }, { 16201, 10, -4 }, { -12763, 10, -4 }, { 10498, 10, -4 }, { 19681, 10, -4 }, { 94, 10, -4 }, { -8381, 10, -4 }, { 3336, 10, -4 }, { 7788, 10, -4 }, { 768, 10, -4 }, { -6996, 10, -4 }, { 7964, 10, -4 }, { 3365, 10, -4 }, { 934, 10, -3 }, { -7375, 10, -4 }, { 9605, 10, -4 }, { -7194, 10, -4 }, { 4756, 10, -4 }, { -11779, 10, -4 }, { -5803, 10, -4 }, { -6688, 10, -4 }, { 10292, 10, -4 }, { 2147, 10, -4 }, { 4957, 10, -4 }, { -14708, 10, -4 }, { 15596, 10, -4 }, { -14355, 10, -4 }, { 16276, 10, -4 }, { -11859, 10, -4 }, { -9305, 10, -4 }, { 17166, 10, -4 }, { 2806, 10, -4 }, { 22802, 10, -4 }, { 10894, 10, -4 }, { -5371, 10, -4 }, { 5321, 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 "005B1E1900000001" }, { 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 { 887893, 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 { 50746, 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 { "10 15 14851890296127737108", "10638233 991 18335987566405670620", "10906281 52 18114478807228029414", "11089746 13 18410852174937265928", "11315181 36 18412541045866125759", "11545043 162 16917342666997495707", "12236239 1 18410292497474689058", "12616971 3 18187082828200590218", "13583140 156 14634863180156354347", "13631057 29 18042968873187362187", "13760787 5 17894910733033612926", "13782708 43 15554455097946199868", "14251764 18 18260834812743711337", "14528608 73 18341612663745507004", "14790565 3 18041002825852321188", "15081414 286 17313109665987052700", "15183329 4 18113613495813934390", "1577012 14 18410014342908481632", "16992828 155 18190458260590999493", "17844677 252 17560796684097560898", "17980427 23 18335428975632902789", "18335252 98 15554164900123097230", "18643901 69 16917068919368473911", "18927931 339 17560799983302708103", "19489759 90 17775283871983945347", "200 152 18333724723845600943", "20511986 3 18338222787260075281", "20567600 75 16487260980031260444", "21033648 29 15502647230488624166", "21150785 3 18263359346880339766", "21236236 1 17822283540169412397", "220451 1 17846505828521203262", "2297311 6 17060061479774882747", "2303208 19 15482396438640357198", "23081809 10 18409445895344199918", "23402539 116 18131346410276547567", "23522609 53 18336564754223423780", "23559900 14 16845287228943291507", "23569914 152 13321549072555542936", "24771293 8 18338230583586547012", "29717793 49 18411986850116493558", "328310 630 17895202146501499580", "34797466 226 17060059310811078280", "397830 11 14780128492092615284", "4169191 19 17604436331260196748", "4340502 62 14056996140387596088", "5104073 3 17386008438065435968", "5364581 5 14636298124772766916", "542803 24 18410576184343609354", "6327066 14 18124030136354510349", "6328613 192 18260835912245263956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49293, 10, -2 }, { 1699, 10, -2 }, { 208, 10, -2 }, { 179, 10, -2 }, { 1424, 10, -2 }, { 94, 10, -2 }, { -59, 10, -2 }, { 373, 10, -2 }, { -542, 10, -2 }, { -324, 10, -2 }, { -32, 10, -2 }, { -2, 10, -1 }, { -37, 10, -2 }, { -43, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1049907, 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 { 2823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 11, 6, 9, 7, 4, 10, 8, 5, 3, 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 { "34", "1 -0.11", "10 0.62", "11 0.12", "12 0.62", "13 -0.18", "14 0.03", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.11", "20 0.11", "21 -0.15", "22 0.11", "23 -0.15", "24 -0.15", "25 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.57", "5 -0.36", "6 -0.53", "7 -0.18", "8 -0.43", "9 0.03" } }, { 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 { 34, 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 8 9 10 12 rings", "6 11 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }