PC-Compounds ::= { { id { id cid 40943631 }, 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 }, element { s, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 11, 18, 19, 26, 29, 28, 30, 10, 12, 13, 31, 13, 17, 43, 17, 20, 21, 19, 21, 48, 11, 32, 33, 14, 34, 15, 35, 36, 37, 38, 16, 39, 40, 17, 19, 18, 41, 42, 44, 45, 22, 46, 47, 23, 49, 50, 24, 25, 26, 51, 27, 52, 28, 28, 53, 54, 55, 56, 57, 58, 59 }, order { double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 10, bottom 14, below 34, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 25168, 10, -4 }, { -60298, 10, -4 }, { -11899, 10, -4 }, { 3648, 10, -3 }, { 61881, 10, -4 }, { -32864, 10, -4 }, { -12452, 10, -4 }, { 5292, 10, -4 }, { 4743, 10, -4 }, { -44576, 10, -4 }, { -56314, 10, -4 }, { -25322, 10, -4 }, { -23512, 10, -4 }, { -68637, 10, -4 }, { -12496, 10, -4 }, { -79645, 10, -4 }, { -6519, 10, -4 }, { -7464, 10, -3 }, { -6738, 10, -4 }, { 11121, 10, -4 }, { 11211, 10, -4 }, { 18369, 10, -4 }, { 2995, 10, -3 }, { 27907, 10, -4 }, { 42696, 10, -4 }, { 38608, 10, -4 }, { 53397, 10, -4 }, { 51354, 10, -4 }, { 23156, 10, -4 }, { 74577, 10, -4 }, { -36503, 10, -4 }, { -41563, 10, -4 }, { -47066, 10, -4 }, { -53624, 10, -4 }, { -32139, 10, -4 }, { -23155, 10, -4 }, { -20015, 10, -4 }, { -29171, 10, -4 }, { -69864, 10, -4 }, { -68381, 10, -4 }, { -80253, 10, -4 }, { -89493, 10, -4 }, { -8342, 10, -4 }, { -78073, 10, -4 }, { -77773, 10, -4 }, { 321, 10, -3 }, { 18084, 10, -4 }, { 8942, 10, -4 }, { 22097, 10, -4 }, { 11639, 10, -4 }, { 17816, 10, -4 }, { 44397, 10, -4 }, { 63005, 10, -4 }, { 23293, 10, -4 }, { 16257, 10, -4 }, { 19765, 10, -4 }, { 81775, 10, -4 }, { 78022, 10, -4 }, { 74537, 10, -4 } }, y { { 13012, 10, -4 }, { 756, 10, -3 }, { -1908, 10, -3 }, { -23878, 10, -4 }, { -13748, 10, -4 }, { 92, 10, -3 }, { 13448, 10, -4 }, { 13409, 10, -4 }, { -3252, 10, -4 }, { -5632, 10, -4 }, { -588, 10, -3 }, { -8526, 10, -4 }, { 7522, 10, -4 }, { -12713, 10, -4 }, { -2683, 10, -4 }, { -6108, 10, -4 }, { 8055, 10, -4 }, { 8143, 10, -4 }, { -9195, 10, -4 }, { 25154, 10, -4 }, { 7806, 10, -4 }, { 21486, 10, -4 }, { 12068, 10, -4 }, { -1723, 10, -4 }, { 17153, 10, -4 }, { -1043, 10, -3 }, { 8447, 10, -4 }, { -5344, 10, -4 }, { -28247, 10, -4 }, { -7744, 10, -4 }, { 8546, 10, -4 }, { -15614, 10, -4 }, { 491, 10, -4 }, { -10737, 10, -4 }, { -10893, 10, -4 }, { -17642, 10, -4 }, { -122, 10, -4 }, { 15224, 10, -4 }, { -10399, 10, -4 }, { -23585, 10, -4 }, { -10593, 10, -4 }, { -6845, 10, -4 }, { 21764, 10, -4 }, { 13152, 10, -4 }, { 14078, 10, -4 }, { 32514, 10, -4 }, { 30354, 10, -4 }, { -7429, 10, -4 }, { 30687, 10, -4 }, { 17064, 10, -4 }, { -5113, 10, -4 }, { 2788, 10, -3 }, { 13104, 10, -4 }, { -39196, 10, -4 }, { -25138, 10, -4 }, { -25148, 10, -4 }, { -15881, 10, -4 }, { -1873, 10, -4 }, { -1932, 10, -4 } }, z { { -27344, 10, -4 }, { 37, 10, -3 }, { -25181, 10, -4 }, { 8293, 10, -4 }, { 3325, 10, -4 }, { 6457, 10, -4 }, { 9063, 10, -4 }, { -7986, 10, -4 }, { -248, 10, -2 }, { 13151, 10, -4 }, { 3556, 10, -4 }, { -2697, 10, -4 }, { 16218, 10, -4 }, { 923, 10, -3 }, { -8049, 10, -4 }, { 1317, 10, -4 }, { -2366, 10, -4 }, { 287, 10, -4 }, { -20042, 10, -4 }, { -1239, 10, -4 }, { -19471, 10, -4 }, { 11688, 10, -4 }, { 9472, 10, -4 }, { 9917, 10, -4 }, { 6969, 10, -4 }, { 7857, 10, -4 }, { 4912, 10, -4 }, { 5356, 10, -4 }, { 10907, 10, -4 }, { 83, 10, -3 }, { 578, 10, -4 }, { 16494, 10, -4 }, { 21894, 10, -4 }, { -5894, 10, -4 }, { -10919, 10, -4 }, { 2991, 10, -4 }, { 23246, 10, -4 }, { 21551, 10, -4 }, { 19881, 10, -4 }, { 8089, 10, -4 }, { -867, 10, -3 }, { 6003, 10, -4 }, { 13093, 10, -4 }, { -8807, 10, -4 }, { 8941, 10, -4 }, { 642, 10, -4 }, { -7883, 10, -4 }, { -33057, 10, -4 }, { 16376, 10, -4 }, { 19113, 10, -4 }, { 11982, 10, -4 }, { 6576, 10, -4 }, { 3013, 10, -4 }, { 10873, 10, -4 }, { 2984, 10, -4 }, { 20851, 10, -4 }, { -547, 10, -4 }, { 9413, 10, -4 }, { -8453, 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 "0270C00F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976332, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71134, 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 { "11719270 70 17561085809165386679", "12128747 34 18187639147030636929", "12596602 18 18201155563186613979", "12633257 1 17346593097613682472", "12778500 126 18412265025476912152", "13383668 362 17201054132074041578", "13533116 47 18411417315286929371", "13583140 156 18337946896199895357", "14747282 305 16557908901563080030", "14767858 380 12251900390989555809", "15064986 96 17273414959588621790", "15183329 4 15430035461801028761", "15475509 8 15936687052557316533", "15721738 202 17385728006386275068", "15849732 13 18411418418729559629", "16728300 4 18056190281040339258", "17349148 13 17418091044639101825", "17492 54 16154579544146017958", "1813 80 16298102077636050471", "20554085 129 15410898453145322503", "20567600 254 16128654124603012023", "20567600 75 18113610163024729749", "21267235 1 18342459219095527536", "21304304 249 17775008976917997678", "21403212 168 17418090996813940262", "22956985 138 16985770614338592454", "23559900 14 17168716352771839957", "23569917 315 17275108366477824335", "23622692 88 17988924478834642404", "24771750 20 12181288685155772647", "3004659 81 17386006195391107713", "3633792 109 17530684312467800629", "4093350 32 17386011714587704388", "437815 12 17095243627039091597", "46194498 28 16950564414998802948", "465052 167 18202285826732782481", "54039377 194 18269557149089727870", "6081469 158 17386002828395373010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57783, 10, -2 }, { 1787, 10, -2 }, { 225, 10, -2 }, { 201, 10, -2 }, { 2267, 10, -2 }, { 55, 10, -2 }, { -158, 10, -2 }, { 607, 10, -2 }, { 465, 10, -2 }, { -247, 10, -2 }, { 11, 10, -2 }, { -48, 10, -2 }, { -54, 10, -2 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1212492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 40, 70, 10, 36, 60, 75, 83, 82, 56, 73, 106, 76, 91, 63, 90, 103, 41, 100, 93, 78, 46, 98, 58, 51, 68, 101, 57, 30, 105, 23, 48, 45, 7, 54, 44, 99, 80, 86, 65, 2, 64, 72, 8, 69, 74, 39, 89, 55, 61, 88, 32, 22, 92, 16, 49, 59, 27, 25, 87, 11, 104, 24, 9, 14, 52, 96, 5, 26, 17, 19, 29, 62, 12, 79, 21, 35, 15, 4, 43, 77, 81, 53, 37, 47, 71, 6, 28, 13, 31, 66, 42, 102, 50, 20, 85, 3, 38, 67, 94, 107, 18, 95, 84, 33, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.38", "10 0.5", "11 0.28", "12 0.64", "13 0.87", "15 -0.12", "17 0.21", "18 0.28", "19 0.62", "2 -0.56", "20 0.3", "21 0.5", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 0.28", "31 0.45", "4 -0.36", "43 0.4", "48 0.37", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "6 -0.96", "7 -0.87", "8 -0.47", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "1 9 donor", "5 2 11 14 16 18 rings", "6 23 24 25 26 27 28 rings", "6 6 7 12 13 15 17 rings", "6 8 9 15 17 19 21 rings" } } }, count { heavy-atom 30, 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 8 } } }