PC-Compounds ::= { { id { id cid 60193634 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 34, 35, 35, 35 }, aid2 { 31, 33, 20, 22, 64, 32, 35, 10, 14, 20, 16, 17, 25, 15, 21, 48, 31, 34, 10, 11, 12, 13, 36, 37, 15, 18, 16, 38, 39, 17, 40, 41, 15, 22, 42, 43, 44, 45, 46, 21, 28, 20, 23, 24, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 31, 55, 56, 27, 57, 58, 59, 60, 30, 61, 32, 62, 32, 63, 34, 65, 66, 67, 68, 69 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 22, bottom 15, below 42, parity counterclockwise, type tetrahedral } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 68648, 10, -4 }, { -10925, 10, -4 }, { -43595, 10, -4 }, { -14022, 10, -4 }, { -16275, 10, -4 }, { 31234, 10, -4 }, { -27219, 10, -4 }, { 57898, 10, -4 }, { 3692, 10, -4 }, { -2409, 10, -4 }, { -6843, 10, -4 }, { 7668, 10, -4 }, { 16426, 10, -4 }, { -26353, 10, -4 }, { -2014, 10, -3 }, { 19727, 10, -4 }, { 28004, 10, -4 }, { -6053, 10, -4 }, { -33424, 10, -4 }, { -19229, 10, -4 }, { -18909, 10, -4 }, { -31182, 10, -4 }, { -3547, 10, -3 }, { -36832, 10, -4 }, { 42767, 10, -4 }, { -34808, 10, -4 }, { -4172, 10, -3 }, { 421, 10, -3 }, { -21895, 10, -4 }, { 1369, 10, -4 }, { 55696, 10, -4 }, { -11496, 10, -4 }, { 78116, 10, -4 }, { 70755, 10, -4 }, { -27409, 10, -4 }, { 3846, 10, -4 }, { -2832, 10, -4 }, { 10122, 10, -4 }, { -818, 10, -4 }, { 14173, 10, -4 }, { 19968, 10, -4 }, { -34842, 10, -4 }, { 22322, 10, -4 }, { 17038, 10, -4 }, { 25583, 10, -4 }, { 36624, 10, -4 }, { -40407, 10, -4 }, { -37162, 10, -4 }, { -24093, 10, -4 }, { -3281, 10, -3 }, { -45416, 10, -4 }, { -28106, 10, -4 }, { -28488, 10, -4 }, { -4477, 10, -3 }, { 43661, 10, -4 }, { 41528, 10, -4 }, { -24376, 10, -4 }, { -39729, 10, -4 }, { -52598, 10, -4 }, { -39361, 10, -4 }, { 14317, 10, -4 }, { -32133, 10, -4 }, { 936, 10, -3 }, { -46523, 10, -4 }, { 88264, 10, -4 }, { 7433, 10, -3 }, { -27595, 10, -4 }, { -30513, 10, -4 }, { -34364, 10, -4 } }, y { { 19703, 10, -4 }, { 38293, 10, -4 }, { -605, 10, -4 }, { -63527, 10, -4 }, { 16599, 10, -4 }, { 9208, 10, -4 }, { -18747, 10, -4 }, { -1725, 10, -4 }, { 1285, 10, -4 }, { 13554, 10, -4 }, { -97, 10, -2 }, { 5317, 10, -4 }, { -323, 10, -3 }, { 5952, 10, -4 }, { -7144, 10, -4 }, { 14751, 10, -4 }, { 6725, 10, -4 }, { -23496, 10, -4 }, { 31726, 10, -4 }, { 29273, 10, -4 }, { -28876, 10, -4 }, { 6152, 10, -4 }, { 28111, 10, -4 }, { 46616, 10, -4 }, { 18134, 10, -4 }, { 41419, 10, -4 }, { 50961, 10, -4 }, { -32008, 10, -4 }, { -42257, 10, -4 }, { -45406, 10, -4 }, { 1098, 10, -3 }, { -50451, 10, -4 }, { 5406, 10, -4 }, { -4903, 10, -4 }, { -68091, 10, -4 }, { 22455, 10, -4 }, { 1145, 10, -3 }, { -3684, 10, -4 }, { 9971, 10, -4 }, { -4845, 10, -4 }, { -12886, 10, -4 }, { 7247, 10, -4 }, { 16096, 10, -4 }, { 24658, 10, -4 }, { 16059, 10, -4 }, { 2366, 10, -4 }, { 26314, 10, -4 }, { -19705, 10, -4 }, { 1328, 10, -4 }, { 16433, 10, -4 }, { 23679, 10, -4 }, { 20994, 10, -4 }, { 52951, 10, -4 }, { 48169, 10, -4 }, { 21765, 10, -4 }, { 27016, 10, -4 }, { 44425, 10, -4 }, { 41017, 10, -4 }, { 49742, 10, -4 }, { 61429, 10, -4 }, { -28338, 10, -4 }, { -45539, 10, -4 }, { -51864, 10, -4 }, { -313, 10, -4 }, { 5222, 10, -4 }, { -15021, 10, -4 }, { -78702, 10, -4 }, { -67418, 10, -4 }, { -62973, 10, -4 } }, z { { -5021, 10, -4 }, { -104, 10, -3 }, { -25123, 10, -4 }, { 9324, 10, -4 }, { -7538, 10, -4 }, { 3865, 10, -4 }, { -5006, 10, -4 }, { 4653, 10, -4 }, { -3943, 10, -4 }, { -11621, 10, -4 }, { -3458, 10, -4 }, { 10485, 10, -4 }, { -11529, 10, -4 }, { -9943, 10, -4 }, { -6328, 10, -4 }, { 11093, 10, -4 }, { -10235, 10, -4 }, { 428, 10, -4 }, { 1698, 10, -4 }, { -2422, 10, -4 }, { -844, 10, -4 }, { -24445, 10, -4 }, { 16419, 10, -4 }, { 426, 10, -4 }, { 4987, 10, -4 }, { 23773, 10, -4 }, { 14202, 10, -4 }, { 5095, 10, -4 }, { 2003, 10, -4 }, { 8002, 10, -4 }, { 2098, 10, -4 }, { 6426, 10, -4 }, { -4719, 10, -4 }, { 736, 10, -4 }, { 7503, 10, -4 }, { -10551, 10, -4 }, { -22392, 10, -4 }, { 16291, 10, -4 }, { 15661, 10, -4 }, { -22152, 10, -4 }, { -7787, 10, -4 }, { -3167, 10, -4 }, { 2167, 10, -3 }, { 7234, 10, -4 }, { -15468, 10, -4 }, { -15429, 10, -4 }, { -4724, 10, -4 }, { -6553, 10, -4 }, { -31264, 10, -4 }, { -27858, 10, -4 }, { 17749, 10, -4 }, { 2029, 10, -3 }, { -2748, 10, -4 }, { -6979, 10, -4 }, { 15319, 10, -4 }, { -1347, 10, -4 }, { 25295, 10, -4 }, { 33532, 10, -4 }, { 14869, 10, -4 }, { 16327, 10, -4 }, { 6592, 10, -4 }, { 703, 10, -4 }, { 1156, 10, -3 }, { -34391, 10, -4 }, { -8425, 10, -4 }, { 2095, 10, -4 }, { 10201, 10, -4 }, { -2979, 10, -4 }, { 14241, 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 "03967B6200000001" }, { 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 { 82455, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71225, 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 { "10190108 129 18193864582310138609", "10411042 1 17832426775654631262", "10985338 8 15836483991757081024", 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-1668, 10, -2 }, { -537, 10, -2 }, { -209, 10, -2 }, { -99, 10, -2 }, { -143, 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 { 1482977, 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 { 3826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 6, 20, 28, 34, 32, 39, 45, 25, 35, 10, 44, 30, 33, 26, 13, 7, 43, 21, 31, 24, 2, 4, 22, 38, 27, 29, 42, 23, 41, 15, 40, 8, 14, 17, 36, 9, 5, 11, 19, 18, 3, 12, 37 } } } } }, 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 { "35", "1 -0.08", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.27", "17 0.27", "19 0.06", "2 -0.57", "20 0.57", "21 -0.15", "22 0.28", "25 0.45", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.2", "32 0.08", "33 -0.11", "34 0.08", "35 0.28", "4 -0.36", "48 0.27", "5 -0.66", "6 -0.81", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "66 0.15", "7 0.03", "8 -0.57", "9 0.18" } }, { 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 { 86, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 1 8 31 33 34 rings", "5 19 23 24 26 27 rings", "5 7 11 15 18 21 rings", "6 18 21 28 29 30 32 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }