PC-Compounds ::= { { id { id cid 70977226 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 16, 8, 15, 31, 12, 13, 35, 11, 39, 40, 16, 44, 45, 8, 9, 27, 28, 16, 29, 10, 13, 12, 17, 14, 15, 30, 19, 32, 18, 33, 34, 20, 36, 22, 23, 21, 37, 21, 38, 41, 24, 42, 25, 43, 26, 46, 26, 47, 48 }, order { double, double, 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, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 15, bottom 14, below 30, 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 }, conformers { { x { { 21301, 10, -4 }, { 17064, 10, -4 }, { 1511, 10, -3 }, { -2293, 10, -3 }, { 47159, 10, -4 }, { 1181, 10, -4 }, { -726, 10, -3 }, { 3392, 10, -4 }, { -15364, 10, -4 }, { -26044, 10, -4 }, { 35118, 10, -4 }, { -30614, 10, -4 }, { -13687, 10, -4 }, { 35368, 10, -4 }, { 23208, 10, -4 }, { 7977, 10, -4 }, { -32283, 10, -4 }, { 2326, 10, -3 }, { -41151, 10, -4 }, { -42836, 10, -4 }, { -47185, 10, -4 }, { 23479, 10, -4 }, { 11861, 10, -4 }, { 12298, 10, -4 }, { 68, 10, -3 }, { 899, 10, -4 }, { -14205, 10, -4 }, { -2635, 10, -4 }, { -648, 10, -4 }, { 34807, 10, -4 }, { 17789, 10, -4 }, { -674, 10, -3 }, { 44417, 10, -4 }, { 36034, 10, -4 }, { -23965, 10, -4 }, { -2901, 10, -3 }, { -44539, 10, -4 }, { -47684, 10, -4 }, { 55424, 10, -4 }, { 47371, 10, -4 }, { -55398, 10, -4 }, { 32292, 10, -4 }, { 1155, 10, -3 }, { -629, 10, -3 }, { 3372, 10, -4 }, { 12462, 10, -4 }, { -819, 10, -3 }, { -7807, 10, -4 } }, y { { -1146, 10, -3 }, { -40154, 10, -4 }, { -13127, 10, -4 }, { 14173, 10, -4 }, { -8157, 10, -4 }, { -43395, 10, -4 }, { -19158, 10, -4 }, { -21257, 10, -4 }, { -6607, 10, -4 }, { -4889, 10, -4 }, { -631, 10, -4 }, { 8233, 10, -4 }, { 5284, 10, -4 }, { 13124, 10, -4 }, { -8849, 10, -4 }, { -35767, 10, -4 }, { -13264, 10, -4 }, { 21532, 10, -4 }, { 13418, 10, -4 }, { -8213, 10, -4 }, { 4926, 10, -4 }, { 30037, 10, -4 }, { 2079, 10, -3 }, { 37801, 10, -4 }, { 28552, 10, -4 }, { 37058, 10, -4 }, { -27664, 10, -4 }, { -18909, 10, -4 }, { -18742, 10, -4 }, { 646, 10, -4 }, { -11107, 10, -4 }, { 8239, 10, -4 }, { 18614, 10, -4 }, { 12038, 10, -4 }, { 23718, 10, -4 }, { -23528, 10, -4 }, { 23647, 10, -4 }, { -14627, 10, -4 }, { -2934, 10, -4 }, { -16907, 10, -4 }, { 8643, 10, -4 }, { 30683, 10, -4 }, { 14289, 10, -4 }, { -39635, 10, -4 }, { -53222, 10, -4 }, { 44416, 10, -4 }, { 27985, 10, -4 }, { 43101, 10, -4 } }, z { { 17098, 10, -4 }, { -9789, 10, -4 }, { -5189, 10, -4 }, { -13565, 10, -4 }, { 3939, 10, -4 }, { 6487, 10, -4 }, { -13784, 10, -4 }, { -2962, 10, -4 }, { -11645, 10, -4 }, { -2401, 10, -4 }, { 397, 10, -4 }, { -3809, 10, -4 }, { -18361, 10, -4 }, { 7222, 10, -4 }, { 523, 10, -3 }, { -2778, 10, -4 }, { 7059, 10, -4 }, { 3915, 10, -4 }, { 3801, 10, -4 }, { 1474, 10, -3 }, { 1312, 10, -3 }, { -7139, 10, -4 }, { 11918, 10, -4 }, { -10188, 10, -4 }, { 8869, 10, -4 }, { -2184, 10, -4 }, { -13917, 10, -4 }, { -23741, 10, -4 }, { 6926, 10, -4 }, { -10485, 10, -4 }, { -14776, 10, -4 }, { -26101, 10, -4 }, { 4277, 10, -4 }, { 18138, 10, -4 }, { -16721, 10, -4 }, { 8449, 10, -4 }, { 255, 10, -3 }, { 22053, 10, -4 }, { 1054, 10, -4 }, { -1288, 10, -4 }, { 19195, 10, -4 }, { -13463, 10, -4 }, { 20616, 10, -4 }, { 12236, 10, -4 }, { 7744, 10, -4 }, { -188, 10, -2 }, { 1511, 10, -3 }, { -4557, 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 "043B06CA00000001" }, { 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 { 509022, 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 { 55913, 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 { "10064457 181 18051418657973207216", "10074138 170 16171411632037061466", "10119406 146 14599975221316380687", "104564 63 18125992781124892620", "12156800 1 14040448309431091868", "12422481 6 18126832808097620024", "12633257 1 18335424556411884619", "12788726 201 17040078637650741875", "128993 33 18048308139662553445", "13122387 1 18340474608648752012", "13140716 1 18341320158818234480", "14790565 3 18412272752661777752", "14955137 171 18412273826160092684", "151778 21 18265342883126556077", "18219364 16 18337657681328016837", "19930381 70 18410577245580437275", "20739085 24 18410018727880641776", "23558518 356 18054219101220127415", "23559900 14 17752501858345457895", "238 59 17830975295577232157", "35225 105 17259938597521778249", "5048184 11 17978794832895953701", "6287921 2 18339370784953243863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 722, 10, -2 }, { 521, 10, -2 }, { 146, 10, -2 }, { 332, 10, -2 }, { 232, 10, -2 }, { -1, 10, -1 }, { -168, 10, -2 }, { 291, 10, -2 }, { -303, 10, -2 }, { -74, 10, -2 }, { 61, 10, -2 }, { -11, 10, -2 }, { -2, 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 { 1082503, 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 { 2769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 40, 31, 43, 107, 17, 69, 50, 118, 106, 121, 27, 98, 58, 53, 132, 137, 28, 67, 71, 30, 47, 46, 57, 131, 24, 41, 117, 23, 87, 104, 93, 37, 127, 26, 11, 59, 4, 97, 16, 65, 68, 75, 109, 2, 125, 15, 133, 124, 139, 77, 44, 96, 49, 130, 128, 22, 60, 135, 48, 100, 99, 94, 12, 90, 13, 32, 136, 55, 66, 33, 70, 79, 101, 73, 35, 18, 84, 38, 42, 123, 74, 81, 110, 76, 20, 89, 92, 83, 103, 112, 3, 120, 91, 63, 8, 72, 34, 19, 114, 5, 129, 45, 86, 108, 102, 95, 88, 25, 61, 111, 29, 21, 126, 134, 39, 113, 119, 56, 82, 122, 7, 115, 54, 14, 10, 62, 85, 105, 80, 138, 64, 6, 116, 52, 78, 51, 36 } } } } }, 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 { "41", "1 -0.57", "11 0.33", "12 -0.15", "13 -0.3", "14 0.14", "15 0.57", "16 0.57", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.73", "31 0.37", "32 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.36", "4 0.03", "40 0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.99", "6 -0.8", "7 0.18", "8 0.36", "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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "5 4 9 10 12 13 rings", "6 10 12 17 19 20 21 rings", "6 18 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }