PC-Compounds ::= { { id { id cid 58918854 }, 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 }, element { p, f, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 4, 5, 6, 10, 10, 10, 20, 21, 19, 14, 32, 33, 19, 24, 38, 12, 13, 14, 25, 26, 15, 16, 17, 18, 19, 27, 17, 28, 18, 29, 30, 31, 22, 34, 35, 23, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 11, bottom 19, below 27, parity clockwise, 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 }, conformers { { x { { -30919, 10, -4 }, { -30369, 10, -4 }, { -26798, 10, -4 }, { -22486, 10, -4 }, { -26943, 10, -4 }, { -45701, 10, -4 }, { 43498, 10, -4 }, { 55057, 10, -4 }, { 3262, 10, -3 }, { -22788, 10, -4 }, { 34253, 10, -4 }, { -8103, 10, -4 }, { 19373, 10, -4 }, { 40714, 10, -4 }, { -3264, 10, -4 }, { 796, 10, -4 }, { 10474, 10, -4 }, { 14533, 10, -4 }, { 39296, 10, -4 }, { -24736, 10, -4 }, { -3409, 10, -3 }, { -157, 10, -2 }, { -28652, 10, -4 }, { 29934, 10, -4 }, { 36049, 10, -4 }, { 3895, 10, -3 }, { 36161, 10, -4 }, { -10057, 10, -4 }, { -282, 10, -3 }, { 14126, 10, -4 }, { 21318, 10, -4 }, { 59134, 10, -4 }, { 56502, 10, -4 }, { -3522, 10, -3 }, { -22626, 10, -4 }, { -33031, 10, -4 }, { -44701, 10, -4 }, { 29083, 10, -4 }, { -5187, 10, -4 }, { -17644, 10, -4 }, { -1721, 10, -3 }, { -29568, 10, -4 }, { -17998, 10, -4 }, { -34006, 10, -4 }, { 38197, 10, -4 }, { 28609, 10, -4 }, { 20748, 10, -4 } }, y { { 3842, 10, -4 }, { -15773, 10, -4 }, { 3245, 10, -4 }, { 17477, 10, -4 }, { -507, 10, -3 }, { 5755, 10, -4 }, { 14047, 10, -4 }, { -11326, 10, -4 }, { 11235, 10, -4 }, { -4496, 10, -4 }, { -14203, 10, -4 }, { -701, 10, -3 }, { -11682, 10, -4 }, { -8422, 10, -4 }, { -18592, 10, -4 }, { 2236, 10, -4 }, { -20926, 10, -4 }, { -99, 10, -4 }, { 6764, 10, -4 }, { 28513, 10, -4 }, { -17062, 10, -4 }, { 39923, 10, -4 }, { -23605, 10, -4 }, { 2523, 10, -3 }, { -25028, 10, -4 }, { -10022, 10, -4 }, { -12959, 10, -4 }, { -25903, 10, -4 }, { 1129, 10, -3 }, { -29976, 10, -4 }, { 7156, 10, -4 }, { -8247, 10, -4 }, { -21408, 10, -4 }, { 31563, 10, -4 }, { 25676, 10, -4 }, { -23914, 10, -4 }, { -14726, 10, -4 }, { 4556, 10, -4 }, { 36904, 10, -4 }, { 42793, 10, -4 }, { 48648, 10, -4 }, { -16869, 10, -4 }, { -25862, 10, -4 }, { -32882, 10, -4 }, { 31352, 10, -4 }, { 26808, 10, -4 }, { 27891, 10, -4 } }, z { { -2421, 10, -4 }, { 11502, 10, -4 }, { 21368, 10, -4 }, { -4682, 10, -4 }, { -15358, 10, -4 }, { -564, 10, -4 }, { 4367, 10, -4 }, { -431, 10, -3 }, { -1592, 10, -3 }, { 10946, 10, -4 }, { 8409, 10, -4 }, { 10313, 10, -4 }, { 908, 10, -3 }, { -4267, 10, -4 }, { 4228, 10, -4 }, { 15781, 10, -4 }, { 3611, 10, -4 }, { 15164, 10, -4 }, { -4613, 10, -4 }, { 3908, 10, -4 }, { -17774, 10, -4 }, { -256, 10, -4 }, { -30294, 10, -4 }, { -18216, 10, -4 }, { 8937, 10, -4 }, { 17423, 10, -4 }, { -13146, 10, -4 }, { -56, 10, -4 }, { 20572, 10, -4 }, { -1172, 10, -4 }, { 19561, 10, -4 }, { -13134, 10, -4 }, { -389, 10, -3 }, { 317, 10, -3 }, { 14248, 10, -4 }, { -9341, 10, -4 }, { -19091, 10, -4 }, { -22701, 10, -4 }, { 296, 10, -4 }, { -10643, 10, -4 }, { 6161, 10, -4 }, { -38878, 10, -4 }, { -29142, 10, -4 }, { -325, 10, -2 }, { -14513, 10, -4 }, { -28943, 10, -4 }, { -12922, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038307C600000001" }, { 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 { 275512, 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 { 30446, 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 { "10498660 4 18334855038920801809", "12173636 292 18333736801277969203", "12507557 5 17748829622583450560", "12596599 1 17274547632167746697", "12670546 177 17917706929002674710", "13583140 156 16515957151248038394", "14251751 93 18270116812316365020", "14251764 30 17628063813913006439", "14863182 85 15468546148569392791", "17349148 13 18114727279496560034", "18186145 218 17676488350208715970", "19930381 70 17829625202482925704", "21033648 29 15430027747475581454", "21421566 26 17987783216198950141", "21864079 5 18334016051693462600", "22749437 52 18040718099569712252", "22907989 373 18264770041900401439", "23227448 37 18043820792507903209", "23419403 2 17462830310586800787", "23557571 272 17895776057053373499", "23559900 14 17968096404801460738", "3388396 114 18264203797870978508", "474 4 17603594010452101656", "4921388 177 16845578629536844399", "531348 171 18127690422909968118", "58807428 26 8285377113043564055", "633830 44 18260831488307506426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44977, 10, -2 }, { 902, 10, -2 }, { 333, 10, -2 }, { 209, 10, -2 }, { 66, 10, -1 }, { 309, 10, -2 }, { -104, 10, -2 }, { -29, 10, -2 }, { -298, 10, -2 }, { -175, 10, -2 }, { -124, 10, -2 }, { -121, 10, -2 }, { -8, 10, -1 }, { -23, 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 { 89504, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 269, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 14, 34, 101, 106, 130, 49, 76, 99, 29, 111, 55, 113, 62, 74, 35, 57, 86, 16, 102, 121, 42, 94, 84, 128, 66, 92, 48, 18, 33, 80, 115, 30, 65, 46, 24, 119, 9, 81, 122, 97, 10, 85, 96, 117, 91, 98, 40, 59, 87, 104, 5, 109, 77, 124, 116, 12, 95, 125, 88, 50, 78, 58, 53, 131, 127, 107, 7, 129, 15, 71, 63, 21, 17, 120, 61, 54, 118, 22, 112, 39, 8, 73, 70, 32, 123, 51, 93, 90, 44, 56, 126, 110, 60, 100, 108, 25, 83, 47, 72, 45, 6, 82, 67, 31, 105, 89, 103, 75, 26, 69, 27, 64, 43, 2, 13, 114, 38, 11, 36, 41, 28, 20, 19, 52, 37, 4, 68, 3, 23 } } } } }, 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 { "29", "1 1.24", "10 0.82", "11 0.14", "12 -0.14", "13 -0.14", "14 0.33", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.34", "20 0.28", "21 0.28", "24 0.3", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.36", "33 0.36", "38 0.37", "4 -0.55", "5 -0.55", "6 -0.7", "7 -0.57", "8 -0.99", "9 -0.73" } }, { 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 { 1, 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 { "6", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "6 12 13 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 2 } } }