PC-Compounds ::= { { id { id cid 60138205 }, 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, 50, 51, 52, 53, 54 }, element { o, o, o, n, n, n, n, n, n, c, 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 }, charge { { aid 2, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 9, 9, 10, 11, 12, 13, 14, 41, 15, 16, 17, 15, 19, 24, 29, 30, 25, 13, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 20, 21, 18, 19, 22, 23, 24, 42, 27, 43, 25, 44, 26, 45, 28, 26, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, double, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -10571, 10, -4 }, { -70423, 10, -4 }, { -58439, 10, -4 }, { 1887, 10, -3 }, { 37346, 10, -4 }, { -299, 10, -4 }, { -13662, 10, -4 }, { 37175, 10, -4 }, { -59457, 10, -4 }, { 14104, 10, -4 }, { 32452, 10, -4 }, { 9717, 10, -4 }, { 2376, 10, -3 }, { 41998, 10, -4 }, { -2162, 10, -4 }, { 12386, 10, -4 }, { -11051, 10, -4 }, { -24129, 10, -4 }, { -24916, 10, -4 }, { 18589, 10, -4 }, { 185, 10, -2 }, { -35544, 10, -4 }, { -37321, 10, -4 }, { 30903, 10, -4 }, { -47839, 10, -4 }, { -48735, 10, -4 }, { 30816, 10, -4 }, { 37017, 10, -4 }, { 30944, 10, -4 }, { 49969, 10, -4 }, { 12988, 10, -4 }, { 4292, 10, -4 }, { 32487, 10, -4 }, { 36205, 10, -4 }, { 6519, 10, -4 }, { 14212, 10, -4 }, { 20262, 10, -4 }, { 23831, 10, -4 }, { 43175, 10, -4 }, { 51903, 10, -4 }, { 43603, 10, -4 }, { 13629, 10, -4 }, { 13667, 10, -4 }, { -34698, 10, -4 }, { -38154, 10, -4 }, { -58141, 10, -4 }, { 35533, 10, -4 }, { 46579, 10, -4 }, { 37019, 10, -4 }, { 21209, 10, -4 }, { 29725, 10, -4 }, { 53506, 10, -4 }, { 57687, 10, -4 }, { 49277, 10, -4 } }, y { { -20967, 10, -4 }, { -3629, 10, -4 }, { -21861, 10, -4 }, { 20392, 10, -4 }, { 30992, 10, -4 }, { -785, 10, -4 }, { 18809, 10, -4 }, { -26704, 10, -4 }, { -9705, 10, -4 }, { 28198, 10, -4 }, { 24514, 10, -4 }, { 21692, 10, -4 }, { 26909, 10, -4 }, { 23244, 10, -4 }, { 12828, 10, -4 }, { -725, 10, -3 }, { -8903, 10, -4 }, { -2095, 10, -4 }, { 11426, 10, -4 }, { -13803, 10, -4 }, { -6967, 10, -4 }, { -9146, 10, -4 }, { 1787, 10, -3 }, { -20075, 10, -4 }, { -2607, 10, -4 }, { 10891, 10, -4 }, { -13236, 10, -4 }, { -19792, 10, -4 }, { -2699, 10, -3 }, { -3325, 10, -3 }, { 388, 10, -2 }, { 2462, 10, -3 }, { 34863, 10, -4 }, { 18158, 10, -4 }, { 32077, 10, -4 }, { 18465, 10, -4 }, { 33252, 10, -4 }, { 16585, 10, -4 }, { 12699, 10, -4 }, { 26893, 10, -4 }, { 29439, 10, -4 }, { -13712, 10, -4 }, { -2246, 10, -4 }, { -19688, 10, -4 }, { 28418, 10, -4 }, { 16324, 10, -4 }, { -1308, 10, -3 }, { -24526, 10, -4 }, { -32511, 10, -4 }, { -32007, 10, -4 }, { -1687, 10, -3 }, { -37945, 10, -4 }, { -26072, 10, -4 }, { -41235, 10, -4 } }, z { { -672, 10, -4 }, { 7288, 10, -4 }, { 9721, 10, -4 }, { -1507, 10, -4 }, { 18148, 10, -4 }, { -7159, 10, -4 }, { -9052, 10, -4 }, { 10383, 10, -4 }, { 6779, 10, -4 }, { 9983, 10, -4 }, { -5276, 10, -4 }, { -12826, 10, -4 }, { 21791, 10, -4 }, { 6621, 10, -4 }, { -9683, 10, -4 }, { -9113, 10, -4 }, { -2964, 10, -4 }, { -1929, 10, -4 }, { -5261, 10, -4 }, { 1525, 10, -4 }, { -21649, 10, -4 }, { 2068, 10, -4 }, { -4544, 10, -4 }, { -371, 10, -4 }, { 2745, 10, -4 }, { -568, 10, -4 }, { -23545, 10, -4 }, { -12907, 10, -4 }, { 23466, 10, -4 }, { 8511, 10, -4 }, { 7331, 10, -4 }, { 13309, 10, -4 }, { -8959, 10, -4 }, { -13381, 10, -4 }, { -14359, 10, -4 }, { -22247, 10, -4 }, { 30009, 10, -4 }, { 25517, 10, -4 }, { 9429, 10, -4 }, { 3688, 10, -4 }, { 26045, 10, -4 }, { 11187, 10, -4 }, { -30161, 10, -4 }, { 4587, 10, -4 }, { -7055, 10, -4 }, { -161, 10, -4 }, { -33327, 10, -4 }, { -14898, 10, -4 }, { 30723, 10, -4 }, { 2311, 10, -3 }, { 2749, 10, -3 }, { 17759, 10, -4 }, { 5517, 10, -4 }, { 104, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0395A2DD00000001" }, { 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 { 1185923, 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 { 61008, 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 { "11963148 33 18048033262267799643", "12236239 1 17605286085843789934", "12422481 6 18123152841838644224", "12788726 201 18051423868485604942", "131258 43 17700719276272627078", "13140716 1 18338799996980094941", "133893 2 17980722131092981164", "13533116 47 18413110584926983899", "13540713 4 18261659399299551125", "14178342 30 17977662339992291607", "14739800 52 17131834317454940441", "14955137 171 18199466563176775710", "15420108 30 17773302646878533662", "15475509 35 18113902637096616467", "17980427 23 17345448492976735622", "20600515 1 17907858401827144620", "20691752 17 17530971271627209549", "21033648 29 16772095935401364219", "21344244 78 17560797697894530793", "21421861 104 18260822739363919154", "21792934 111 18333732400144415513", "21859007 373 18042107784031671469", "22182313 1 18261382356839677997", "23419403 2 18119784968686895252", "23559900 14 18260830384811998493", "3411729 13 18270962448717723360", "5104073 3 18341344336048922329", "5895379 119 16341479919959742921", "59755656 215 18339082704032027972", "7495541 125 18335988570979313079", "81228 2 17266384574908312460", "9841814 1 18341616979850256774", "9896288 288 15892494819510576457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56989, 10, -2 }, { 1183, 10, -2 }, { 409, 10, -2 }, { 183, 10, -2 }, { 187, 10, -1 }, { 105, 10, -2 }, { -11, 10, -2 }, { -58, 10, -1 }, { -428, 10, -2 }, { -599, 10, -2 }, { -194, 10, -2 }, { -24, 10, -1 }, { -15, 10, -2 }, { 13, 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 { 1235254, 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 { 3109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 24, 26, 19, 21, 5, 12, 2, 11, 3, 9, 20, 4, 10, 22, 23, 7, 17, 16, 6, 25, 15, 14, 8, 13 } } } } }, 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 { "38", "1 -0.57", "10 0.27", "11 0.27", "12 0.33", "13 0.27", "14 0.27", "15 0.45", "16 0.12", "17 0.54", "18 0.09", "19 0.18", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 0.13", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.37", "3 -0.52", "30 0.37", "4 -0.81", "41 0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.9", "6 -0.24", "7 -0.63", "8 -0.84", "9 0.91" } }, { 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 { 62, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 8 cation", "6 16 20 21 24 27 28 rings", "6 18 19 22 23 25 26 rings", "6 4 5 10 11 13 14 rings", "6 6 7 15 17 18 19 rings" } } }, count { heavy-atom 30, 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 5 } } }