PC-Compounds ::= { { id { id cid 404472 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 28, 28, 28, 29, 29, 29 }, aid2 { 6, 8, 7, 8, 21, 26, 28, 27, 29, 7, 9, 30, 10, 31, 11, 12, 13, 32, 33, 14, 34, 35, 15, 36, 16, 37, 17, 19, 18, 20, 21, 38, 21, 39, 22, 40, 23, 41, 24, 42, 25, 43, 26, 44, 27, 45, 26, 46, 27, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 9, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 10, bottom 6, below 31, 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 }, conformers { { x { { 11064, 10, -4 }, { -11059, 10, -4 }, { -59, 10, -4 }, { 68645, 10, -4 }, { -68623, 10, -4 }, { 7565, 10, -4 }, { -7552, 10, -4 }, { -6, 10, -4 }, { 14377, 10, -4 }, { -14359, 10, -4 }, { 413, 10, -3 }, { -4159, 10, -4 }, { 28885, 10, -4 }, { -28866, 10, -4 }, { 4161, 10, -4 }, { -4218, 10, -4 }, { 32333, 10, -4 }, { -3231, 10, -3 }, { 38523, 10, -4 }, { -38508, 10, -4 }, { -39, 10, -4 }, { 4575, 10, -3 }, { -45727, 10, -4 }, { 51941, 10, -4 }, { -51925, 10, -4 }, { 55555, 10, -4 }, { -55535, 10, -4 }, { 7815, 10, -3 }, { -78133, 10, -4 }, { 10708, 10, -4 }, { -10695, 10, -4 }, { 13707, 10, -4 }, { 9338, 10, -4 }, { -1369, 10, -3 }, { -9314, 10, -4 }, { 727, 10, -3 }, { -7286, 10, -4 }, { 7226, 10, -4 }, { -7294, 10, -4 }, { 24769, 10, -4 }, { -24743, 10, -4 }, { 35801, 10, -4 }, { -3579, 10, -3 }, { 48504, 10, -4 }, { -48477, 10, -4 }, { 59036, 10, -4 }, { -59023, 10, -4 }, { 78305, 10, -4 }, { 88042, 10, -4 }, { 76569, 10, -4 }, { -78287, 10, -4 }, { -88023, 10, -4 }, { -76556, 10, -4 } }, y { { -10856, 10, -4 }, { -1084, 10, -3 }, { -60724, 10, -4 }, { 1957, 10, -3 }, { 19593, 10, -4 }, { 2323, 10, -4 }, { 2329, 10, -4 }, { -19182, 10, -4 }, { 12706, 10, -4 }, { 1273, 10, -3 }, { -27465, 10, -4 }, { -27435, 10, -4 }, { 14538, 10, -4 }, { 14562, 10, -4 }, { -40841, 10, -4 }, { -40811, 10, -4 }, { 23984, 10, -4 }, { 23994, 10, -4 }, { 6745, 10, -4 }, { 6783, 10, -4 }, { -48459, 10, -4 }, { 25682, 10, -4 }, { 2569, 10, -3 }, { 8439, 10, -4 }, { 8478, 10, -4 }, { 17908, 10, -4 }, { 17932, 10, -4 }, { 11295, 10, -4 }, { 11333, 10, -4 }, { 318, 10, -3 }, { 3173, 10, -4 }, { 9908, 10, -4 }, { 22409, 10, -4 }, { 995, 10, -3 }, { 2243, 10, -3 }, { -22195, 10, -4 }, { -22144, 10, -4 }, { -46408, 10, -4 }, { -46355, 10, -4 }, { 30066, 10, -4 }, { 30065, 10, -4 }, { -659, 10, -4 }, { -61, 10, -3 }, { 3307, 10, -3 }, { 33066, 10, -4 }, { 2072, 10, -4 }, { 2122, 10, -4 }, { 13245, 10, -4 }, { 13954, 10, -4 }, { 699, 10, -4 }, { 13302, 10, -4 }, { 1399, 10, -3 }, { 733, 10, -4 } }, z { { -3918, 10, -4 }, { 396, 10, -3 }, { -22, 10, -4 }, { 562, 10, -3 }, { -5634, 10, -4 }, { 489, 10, -4 }, { -47, 10, -3 }, { 14, 10, -4 }, { -8196, 10, -4 }, { 8198, 10, -4 }, { 11843, 10, -4 }, { -1183, 10, -3 }, { -4502, 10, -4 }, { 45, 10, -2 }, { 11968, 10, -4 }, { -11979, 10, -4 }, { 504, 10, -3 }, { -5058, 10, -4 }, { -10712, 10, -4 }, { 10723, 10, -4 }, { -11, 10, -4 }, { 8455, 10, -4 }, { -8477, 10, -4 }, { -7298, 10, -4 }, { 7304, 10, -4 }, { 2287, 10, -4 }, { -2297, 10, -4 }, { -1069, 10, -4 }, { 1068, 10, -4 }, { 10981, 10, -4 }, { -10962, 10, -4 }, { -18793, 10, -4 }, { -7308, 10, -4 }, { 188, 10, -2 }, { 7294, 10, -4 }, { 20822, 10, -4 }, { -208, 10, -2 }, { 20747, 10, -4 }, { -20768, 10, -4 }, { 9917, 10, -4 }, { -9944, 10, -4 }, { -18182, 10, -4 }, { 18206, 10, -4 }, { 15931, 10, -4 }, { -15966, 10, -4 }, { -12472, 10, -4 }, { 12489, 10, -4 }, { -11845, 10, -4 }, { 2801, 10, -4 }, { 1209, 10, -4 }, { 11842, 10, -4 }, { -2808, 10, -4 }, { -1191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00062BF800000001" }, { 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 { 85812, 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 { 45723, 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 { "10074138 170 18122045753228837010", "10190206 1 18268696381080638903", "102385 1 17761494686075558733", "10940486 97 18044667618831306028", "11062273 19 18049439236743062020", "11135926 11 18409162209029044525", "11136131 41 18261105237034294923", "11719270 70 18337387154312666289", "11991303 11 18336552732435044766", "12160290 23 17836400345925278479", "12293681 160 17917712396163967817", "12788726 201 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1229383, 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 { 3106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 8, 24, 16, 13, 7, 5, 19, 3, 15, 2, 4, 23, 22, 17, 18, 9, 21, 14, 12, 10, 6, 11, 20 } } } } }, 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 -0.56", "10 0.14", "11 -0.29", "12 -0.29", "13 -0.14", "14 -0.14", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 0.28", "7 0.28", "8 0.84", "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 { 68, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 2 6 7 8 rings", "6 13 17 19 22 24 26 rings", "6 14 18 20 23 25 27 rings", "6 8 11 12 15 16 21 rings" } } }, count { heavy-atom 29, 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 1 } } }