PC-Compounds ::= { { id { id cid 53301937 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 17, 19, 18, 40, 18, 20, 17, 19, 39, 19, 20, 41, 9, 10, 14, 15, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 16, 33, 34, 35, 36, 37, 38, 17, 18, 21, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { single, single, double, single, 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, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1757, 10, -3 }, { -9949, 10, -4 }, { 2938, 10, -4 }, { 20313, 10, -4 }, { -26681, 10, -4 }, { -3927, 10, -4 }, { -26839, 10, -4 }, { 57553, 10, -4 }, { 57353, 10, -4 }, { 44391, 10, -4 }, { 45506, 10, -4 }, { 32201, 10, -4 }, { 32889, 10, -4 }, { 59392, 10, -4 }, { 69461, 10, -4 }, { 18683, 10, -4 }, { 9729, 10, -4 }, { 14465, 10, -4 }, { -13267, 10, -4 }, { -32719, 10, -4 }, { -47565, 10, -4 }, { -54525, 10, -4 }, { -5455, 10, -3 }, { -68472, 10, -4 }, { -68495, 10, -4 }, { -75456, 10, -4 }, { 66707, 10, -4 }, { 56866, 10, -4 }, { 43482, 10, -4 }, { 44764, 10, -4 }, { 44558, 10, -4 }, { 47459, 10, -4 }, { 68482, 10, -4 }, { 60293, 10, -4 }, { 50979, 10, -4 }, { 78967, 10, -4 }, { 68764, 10, -4 }, { 69839, 10, -4 }, { -8044, 10, -4 }, { 228, 10, -4 }, { -33044, 10, -4 }, { -49271, 10, -4 }, { -49582, 10, -4 }, { -73894, 10, -4 }, { -73938, 10, -4 }, { -86314, 10, -4 } }, y { { 18697, 10, -4 }, { 30011, 10, -4 }, { -19405, 10, -4 }, { -29965, 10, -4 }, { -11376, 10, -4 }, { 4543, 10, -4 }, { 10777, 10, -4 }, { -24, 10, -2 }, { 9259, 10, -4 }, { -10636, 10, -4 }, { 18901, 10, -4 }, { -1985, 10, -4 }, { 11316, 10, -4 }, { 301, 10, -3 }, { -11635, 10, -4 }, { -6114, 10, -4 }, { 4143, 10, -4 }, { -19372, 10, -4 }, { 14536, 10, -4 }, { -137, 10, -3 }, { -1599, 10, -4 }, { -10226, 10, -4 }, { 6803, 10, -4 }, { -1045, 10, -3 }, { 658, 10, -3 }, { -2046, 10, -4 }, { 14974, 10, -4 }, { 5005, 10, -4 }, { -17228, 10, -4 }, { -17096, 10, -4 }, { 25121, 10, -4 }, { 25638, 10, -4 }, { 9083, 10, -4 }, { -5201, 10, -4 }, { 9225, 10, -4 }, { -6241, 10, -4 }, { -15669, 10, -4 }, { -20118, 10, -4 }, { -4751, 10, -4 }, { -28503, 10, -4 }, { 18417, 10, -4 }, { -1682, 10, -3 }, { 13388, 10, -4 }, { -17162, 10, -4 }, { 13053, 10, -4 }, { -2233, 10, -4 } }, z { { -609, 10, -3 }, { 8679, 10, -4 }, { 11607, 10, -4 }, { 1448, 10, -4 }, { -5155, 10, -4 }, { -82, 10, -3 }, { 2486, 10, -4 }, { 746, 10, -4 }, { -9552, 10, -4 }, { -266, 10, -4 }, { -778, 10, -3 }, { -1539, 10, -4 }, { -5199, 10, -4 }, { 15067, 10, -4 }, { -2427, 10, -4 }, { 487, 10, -4 }, { -1648, 10, -4 }, { 4276, 10, -4 }, { 3095, 10, -4 }, { -1402, 10, -4 }, { -1203, 10, -4 }, { -9671, 10, -4 }, { 7465, 10, -4 }, { -9471, 10, -4 }, { 7667, 10, -4 }, { -801, 10, -4 }, { -9069, 10, -4 }, { -19676, 10, -4 }, { 8455, 10, -4 }, { -9142, 10, -4 }, { -16757, 10, -4 }, { 65, 10, -3 }, { 1582, 10, -3 }, { 22271, 10, -4 }, { 18288, 10, -4 }, { -1642, 10, -4 }, { -12591, 10, -4 }, { 45, 10, -2 }, { -1141, 10, -4 }, { 14079, 10, -4 }, { 4973, 10, -4 }, { -16529, 10, -4 }, { 14524, 10, -4 }, { -16067, 10, -4 }, { 14482, 10, -4 }, { -629, 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 "032D52B100000001" }, { 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 { 844857, 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 { 55966, 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 { "10050765 1 18051695447324629592", "10299344 5 18342460352887713765", "10411042 1 17973721373567617434", "11135926 11 18408597046619378599", "11315181 36 17560802148287673073", "11524674 6 15698281127491310285", "11578080 2 12469792882857605110", "11646440 116 18413112774975469209", "11719270 70 18407755928544928626", "11991303 11 17023195971334629554", "12166972 35 18114184146401689804", "12236239 1 18343585152787309845", "12516196 113 18202562891268716337", "12788726 201 17846225397901904865", "12838862 33 18338780278452507233", "13533116 47 18409730651918556960", "13692114 37 18341322405165992194", "13862211 1 18411982464010625484", "14068700 675 18343022189817832512", "14251764 18 18273217508980902125", "14394314 77 18271248227536865585", "14464042 87 18343025475440926961", "15119646 104 18408887313077015619", "15131766 46 15287916021006369262", "15183329 4 18333449846160021111", "15419008 47 16153421766321966301", "15439362 3 17975414925726363909", "15537594 2 18272928328463935559", "15927050 60 17552073322226376324", "16993438 75 17897455114789785779", "17492 89 18124596375382091526", "18681886 176 18411694396717993152", "19319366 153 18261385650542029963", "19377110 9 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5152, 10, -1 }, { 1984, 10, -2 }, { 235, 10, -2 }, { 101, 10, -2 }, { 1717, 10, -2 }, { 26, 10, -2 }, { -1, 10, -1 }, { -332, 10, -2 }, { 122, 10, -2 }, { -111, 10, -2 }, { -3, 10, -1 }, { -23, 10, -2 }, { 1, 10, -1 }, { -153, 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 { 1080186, 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 { 2924, 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 { 1, 12, 26, 13, 10, 23, 27, 17, 14, 3, 15, 24, 2, 22, 5, 20, 9, 21, 16, 7, 6, 25, 8, 18, 4, 11, 19 } } } } }, 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 { "30", "1 -0.08", "10 0.18", "11 0.18", "12 -0.18", "13 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.54", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "39 0.37", "4 -0.57", "40 0.5", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.49", "7 -0.49" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 3 4 18 anion", "3 8 14 15 hydrophobe", "5 1 12 13 16 17 rings", "6 21 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 11 } } }