PC-Compounds ::= { { id { id cid 60187530 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 18, 52, 19, 26, 32, 9, 10, 16, 12, 14, 19, 13, 17, 21, 28, 31, 9, 10, 11, 12, 33, 34, 35, 36, 13, 15, 37, 38, 14, 18, 39, 17, 20, 22, 40, 41, 23, 42, 43, 24, 25, 44, 45, 46, 47, 27, 28, 26, 48, 29, 49, 50, 26, 51, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 18, bottom 13, below 39, 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 }, conformers { { x { { -53948, 10, -4 }, { -3164, 10, -3 }, { 13888, 10, -4 }, { 15007, 10, -4 }, { -28338, 10, -4 }, { -21394, 10, -4 }, { 58715, 10, -4 }, { -432, 10, -3 }, { 1498, 10, -4 }, { 9318, 10, -4 }, { -7701, 10, -4 }, { -16096, 10, -4 }, { -20945, 10, -4 }, { -32932, 10, -4 }, { 345, 10, -4 }, { 23855, 10, -4 }, { -8587, 10, -4 }, { -40799, 10, -4 }, { -3517, 10, -3 }, { 14162, 10, -4 }, { -33423, 10, -4 }, { 38014, 10, -4 }, { -4351, 10, -4 }, { -47526, 10, -4 }, { 18518, 10, -4 }, { 9384, 10, -4 }, { 43543, 10, -4 }, { 45945, 10, -4 }, { -53438, 10, -4 }, { 5665, 10, -3 }, { 63748, 10, -4 }, { 28019, 10, -4 }, { -1709, 10, -4 }, { -98, 10, -4 }, { 14019, 10, -4 }, { 9338, 10, -4 }, { -14344, 10, -4 }, { -17533, 10, -4 }, { -39361, 10, -4 }, { 23941, 10, -4 }, { 20558, 10, -4 }, { -41604, 10, -4 }, { -3635, 10, -3 }, { 21557, 10, -4 }, { -3191, 10, -3 }, { -41907, 10, -4 }, { -35315, 10, -4 }, { -11443, 10, -4 }, { -55006, 10, -4 }, { -44851, 10, -4 }, { 29281, 10, -4 }, { -58786, 10, -4 }, { 37741, 10, -4 }, { 42191, 10, -4 }, { -56414, 10, -4 }, { -62358, 10, -4 }, { -46352, 10, -4 }, { 61165, 10, -4 }, { 74007, 10, -4 }, { 29815, 10, -4 }, { 32532, 10, -4 }, { 32729, 10, -4 } }, y { { -2677, 10, -4 }, { -36687, 10, -4 }, { 55444, 10, -4 }, { -15445, 10, -4 }, { -14633, 10, -4 }, { 21931, 10, -4 }, { -11161, 10, -4 }, { -10458, 10, -4 }, { -1694, 10, -3 }, { -14, 10, -1 }, { 4687, 10, -4 }, { -18028, 10, -4 }, { 8381, 10, -4 }, { -451, 10, -4 }, { 16252, 10, -4 }, { -25878, 10, -4 }, { 26997, 10, -4 }, { 2231, 10, -4 }, { -24864, 10, -4 }, { 19031, 10, -4 }, { 29889, 10, -4 }, { -23208, 10, -4 }, { 40238, 10, -4 }, { -20888, 10, -4 }, { 32233, 10, -4 }, { 42667, 10, -4 }, { -29901, 10, -4 }, { -14015, 10, -4 }, { -3297, 10, -3 }, { -27235, 10, -4 }, { -17863, 10, -4 }, { 57322, 10, -4 }, { -27316, 10, -4 }, { -11444, 10, -4 }, { -629, 10, -3 }, { -23313, 10, -4 }, { -28838, 10, -4 }, { -15046, 10, -4 }, { 1417, 10, -4 }, { -26853, 10, -4 }, { -35645, 10, -4 }, { 12888, 10, -4 }, { -2692, 10, -4 }, { 11132, 10, -4 }, { 37324, 10, -4 }, { 23645, 10, -4 }, { 34815, 10, -4 }, { 48413, 10, -4 }, { -16661, 10, -4 }, { -1352, 10, -3 }, { 33578, 10, -4 }, { -942, 10, -4 }, { -37192, 10, -4 }, { -8473, 10, -4 }, { -4064, 10, -3 }, { -3011, 10, -3 }, { -37501, 10, -4 }, { -32327, 10, -4 }, { -15423, 10, -4 }, { 68055, 10, -4 }, { 52336, 10, -4 }, { 54374, 10, -4 } }, z { { 14358, 10, -4 }, { -3926, 10, -4 }, { -405, 10, -3 }, { -3219, 10, -4 }, { 2754, 10, -4 }, { 44, 10, -3 }, { -6134, 10, -4 }, { 3947, 10, -4 }, { -889, 10, -3 }, { 10298, 10, -4 }, { 2412, 10, -4 }, { 10314, 10, -4 }, { 2137, 10, -4 }, { 3262, 10, -4 }, { 862, 10, -4 }, { -7224, 10, -4 }, { -321, 10, -4 }, { 16091, 10, -4 }, { -3916, 10, -4 }, { 249, 10, -4 }, { -9, 10, -2 }, { -2854, 10, -4 }, { -2009, 10, -4 }, { -11604, 10, -4 }, { -1436, 10, -4 }, { -2537, 10, -4 }, { 8007, 10, -4 }, { -953, 10, -3 }, { -18446, 10, -4 }, { 11806, 10, -4 }, { 4474, 10, -4 }, { -4414, 10, -4 }, { -10525, 10, -4 }, { -18231, 10, -4 }, { 16476, 10, -4 }, { 16117, 10, -4 }, { 10246, 10, -4 }, { 20761, 10, -4 }, { -5373, 10, -4 }, { -18166, 10, -4 }, { -3435, 10, -4 }, { 18391, 10, -4 }, { 24799, 10, -4 }, { 1075, 10, -4 }, { -8772, 10, -4 }, { -3731, 10, -4 }, { 867, 10, -3 }, { -2839, 10, -4 }, { -4901, 10, -4 }, { -19241, 10, -4 }, { -179, 10, -3 }, { 22612, 10, -4 }, { 13595, 10, -4 }, { -18078, 10, -4 }, { -11212, 10, -4 }, { -24115, 10, -4 }, { -25467, 10, -4 }, { 20242, 10, -4 }, { 7031, 10, -4 }, { -5643, 10, -4 }, { -13059, 10, -4 }, { 5026, 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 "0396638A00000002" }, { 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 { 1021467, 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 { 66156, 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 { "10050765 1 18266182928092165371", "10319926 262 17834098764222553522", "10411042 1 18410570695212452742", "1100329 8 18337114453959727801", "11059845 2 17108732170171179554", "11488393 25 18049162473430566171", "12788726 201 18117858607229958042", "13009979 54 17988367065695926971", "13540713 5 18057896925625142523", "138480 1 18337958986432769212", "13911987 19 17757817941099343909", "14068700 675 18131058373202537583", "14394314 77 18337672988955892059", "14508225 48 18339346527178442487", "14790565 3 17547298795961974848", "14844126 61 18119247259744218650", "15439362 3 18120650490464307261", "15684970 41 18123222153451855518", "15927050 60 17764039360162079070", "15961568 22 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Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 1139, 10, -2 }, { 739, 10, -2 }, { 116, 10, -2 }, { 84, 10, -1 }, { 1192, 10, -2 }, { 5, 10, -2 }, { -1402, 10, -2 }, { 9, 10, -2 }, { 267, 10, -2 }, { -193, 10, -2 }, { -81, 10, -2 }, { -85, 10, -2 }, { -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 { 1352415, 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 { 34, 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 { 2, 28, 9, 32, 5, 8, 23, 31, 25, 12, 26, 24, 11, 29, 27, 34, 30, 38, 36, 7, 13, 19, 4, 37, 33, 1, 21, 6, 18, 20, 3, 17, 35, 14, 15, 16, 22, 10 } } } } }, 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 { "38", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 0.41", "17 -0.15", "18 0.28", "19 0.57", "2 -0.57", "20 -0.15", "21 0.26", "22 -0.14", "23 -0.15", "24 0.06", "25 -0.15", "26 0.08", "27 -0.15", "28 0.16", "3 -0.36", "30 -0.15", "31 0.16", "32 0.28", "4 -0.69", "44 0.15", "48 0.15", "5 -0.66", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.05", "7 -0.62", "8 0.16", "9 0.21" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 11 13 15 17 rings", "6 15 17 20 23 25 26 rings", "6 5 8 11 12 13 14 rings", "6 7 22 27 28 30 31 rings" } } }, count { heavy-atom 32, 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 } } }