PC-Compounds ::= { { id { id cid 56840762 }, 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 { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 22, 17, 36, 21, 37, 7, 8, 27, 11, 19, 7, 9, 23, 24, 25, 26, 10, 13, 12, 14, 11, 15, 16, 17, 28, 19, 29, 18, 30, 20, 31, 22, 32, 21, 21, 33, 34, 22, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -72577, 10, -4 }, { 59946, 10, -4 }, { 71835, 10, -4 }, { -5563, 10, -4 }, { -37935, 10, -4 }, { 17718, 10, -4 }, { 794, 10, -3 }, { -1666, 10, -3 }, { 32145, 10, -4 }, { -29836, 10, -4 }, { -40314, 10, -4 }, { 39513, 10, -4 }, { -14177, 10, -4 }, { 38113, 10, -4 }, { -32685, 10, -4 }, { -53403, 10, -4 }, { 5285, 10, -3 }, { 51449, 10, -4 }, { -25073, 10, -4 }, { -45867, 10, -4 }, { 58818, 10, -4 }, { -56237, 10, -4 }, { 15382, 10, -4 }, { 16364, 10, -4 }, { 10152, 10, -4 }, { 961, 10, -3 }, { -7178, 10, -4 }, { 34838, 10, -4 }, { -4269, 10, -4 }, { 32468, 10, -4 }, { -24968, 10, -4 }, { -61608, 10, -4 }, { 55973, 10, -4 }, { -23754, 10, -4 }, { -47887, 10, -4 }, { 54204, 10, -4 }, { 74247, 10, -4 } }, y { { 14685, 10, -4 }, { -403, 10, -4 }, { -4949, 10, -4 }, { 4327, 10, -4 }, { -22386, 10, -4 }, { 11413, 10, -4 }, { -3, 10, -2 }, { -4455, 10, -4 }, { 7043, 10, -4 }, { 311, 10, -4 }, { -9134, 10, -4 }, { 5284, 10, -4 }, { -18105, 10, -4 }, { 4771, 10, -4 }, { 1407, 10, -3 }, { -4394, 10, -4 }, { 1256, 10, -4 }, { 739, 10, -4 }, { -26574, 10, -4 }, { 18532, 10, -4 }, { -1016, 10, -4 }, { 9286, 10, -4 }, { 17637, 10, -4 }, { 18035, 10, -4 }, { -6147, 10, -4 }, { -6774, 10, -4 }, { 14298, 10, -4 }, { 7047, 10, -4 }, { -2248, 10, -3 }, { 6091, 10, -4 }, { 21699, 10, -4 }, { -1156, 10, -3 }, { -1, 10, -1 }, { -37345, 10, -4 }, { 29209, 10, -4 }, { 1616, 10, -4 }, { -6036, 10, -4 } }, z { { -85, 10, -3 }, { -20467, 10, -4 }, { 4242, 10, -4 }, { 261, 10, -4 }, { -88, 10, -4 }, { 1324, 10, -4 }, { 502, 10, -4 }, { 136, 10, -4 }, { 2069, 10, -4 }, { -98, 10, -4 }, { -203, 10, -4 }, { -9644, 10, -4 }, { 253, 10, -4 }, { 1447, 10, -3 }, { -228, 10, -4 }, { -432, 10, -4 }, { -8957, 10, -4 }, { 15157, 10, -4 }, { 132, 10, -4 }, { -461, 10, -4 }, { 3444, 10, -4 }, { -561, 10, -4 }, { 1007, 10, -3 }, { -7334, 10, -4 }, { -8517, 10, -4 }, { 9206, 10, -4 }, { -78, 10, -4 }, { -19303, 10, -4 }, { 4, 10, -2 }, { 23662, 10, -4 }, { -146, 10, -4 }, { -515, 10, -4 }, { 24883, 10, -4 }, { 207, 10, -4 }, { -558, 10, -4 }, { -28053, 10, -4 }, { 13602, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363523A00000003" }, { 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 { 714972, 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 { 40632, 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 { "10299344 5 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79 17060342915943907236", "2215653 11 17846221042308914814", "23081809 10 17676766556403856842", "23402539 116 18271518771721035045", "23522609 53 17604733095882702612", "23559900 14 18201715197462336000", "29717793 49 17967818237281434974", "3004659 81 18335144206996342356", "3298306 158 18130791157079309166", "335352 9 18410290324775268229", "3545911 37 18341895177888155353", "4015057 19 16486679381398398825", "4073 2 18187646968303155562", "4214541 1 18410572911451994145", "44062 13 18270400615118312279", "5104073 3 18337110197541545745", "5385378 56 18268717117277760419", "542803 24 17530683221034047184", "559249 180 18409163320397205019", "59682541 35 10809638020946569764", "59755656 215 18272091560816712590", "59755656 520 18408035213631449031", "7226269 152 18202001019315209001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43292, 10, -2 }, { 1924, 10, -2 }, { 187, 10, -2 }, { 105, 10, -2 }, { 999, 10, -2 }, { 103, 10, -2 }, { 11, 10, -2 }, { -434, 10, -2 }, { 91, 10, -2 }, { -353, 10, -2 }, { -1, 10, -2 }, { 227, 10, -2 }, { -8, 10, -2 }, { 7, 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 { 937409, 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 { 2375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 30, 37, 28, 35, 31, 42, 32, 22, 40, 45, 61, 60, 24, 26, 38, 29, 57, 2, 33, 27, 39, 17, 51, 7, 44, 11, 1, 23, 49, 55, 47, 52, 58, 19, 9, 54, 46, 13, 12, 43, 5, 25, 20, 34, 56, 10, 53, 21, 6, 50, 14, 41, 36, 18, 48, 59, 4, 15, 16, 8 } } } } }, 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 { "32", "1 -0.18", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.16", "2 -0.53", "20 -0.15", "21 0.08", "22 0.18", "27 0.4", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.87", "5 -0.62", "6 0.14", "7 0.37", "8 0.1", "9 -0.14" } }, { 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 { 4, 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 { "8", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 10 11 15 16 20 22 rings", "6 5 8 10 11 13 19 rings", "6 9 12 14 17 18 21 rings" } } }, count { heavy-atom 22, 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 54 } } }