PC-Compounds ::= { { id { id cid 35596283 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 16, 20, 17, 22, 28, 7, 13, 40, 14, 17, 42, 8, 9, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 16, 41, 19, 18, 22, 23, 21, 43, 21, 25, 44, 24, 26, 45, 27, 46, 47, 48, 49, 27, 50, 51, 52, 53, 54 }, 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, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 13, right 15, rtop 41, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -9577, 10, -4 }, { -31369, 10, -4 }, { 16995, 10, -4 }, { 39289, 10, -4 }, { -10835, 10, -4 }, { 11562, 10, -4 }, { -16404, 10, -4 }, { -31707, 10, -4 }, { -11609, 10, -4 }, { -3802, 10, -3 }, { -17956, 10, -4 }, { -33184, 10, -4 }, { -7856, 10, -4 }, { -2016, 10, -4 }, { -10576, 10, -4 }, { -25214, 10, -4 }, { 20273, 10, -4 }, { 34683, 10, -4 }, { -34506, 10, -4 }, { -44736, 10, -4 }, { -47183, 10, -4 }, { 43582, 10, -4 }, { 39272, 10, -4 }, { 57071, 10, -4 }, { -53492, 10, -4 }, { 52761, 10, -4 }, { 61661, 10, -4 }, { 4909, 10, -3 }, { -12733, 10, -4 }, { -35016, 10, -4 }, { -3543, 10, -3 }, { -14154, 10, -4 }, { -688, 10, -4 }, { -35615, 10, -4 }, { -48933, 10, -4 }, { -14879, 10, -4 }, { -14279, 10, -4 }, { -36929, 10, -4 }, { -37362, 10, -4 }, { -9433, 10, -4 }, { -6617, 10, -4 }, { 15079, 10, -4 }, { -32478, 10, -4 }, { -56881, 10, -4 }, { 32765, 10, -4 }, { 64566, 10, -4 }, { -56885, 10, -4 }, { -48286, 10, -4 }, { -62312, 10, -4 }, { 56356, 10, -4 }, { 72165, 10, -4 }, { 43935, 10, -4 }, { 56721, 10, -4 }, { 53422, 10, -4 } }, y { { -3616, 10, -4 }, { -16848, 10, -4 }, { 4875, 10, -4 }, { 1685, 10, -3 }, { 9559, 10, -4 }, { -13451, 10, -4 }, { 21261, 10, -4 }, { 20562, 10, -4 }, { 34105, 10, -4 }, { 22599, 10, -4 }, { 36119, 10, -4 }, { 35496, 10, -4 }, { -204, 10, -3 }, { -12873, 10, -4 }, { -21495, 10, -4 }, { -21262, 10, -4 }, { -4491, 10, -4 }, { -6579, 10, -4 }, { -25211, 10, -4 }, { -17993, 10, -4 }, { -2309, 10, -3 }, { 4159, 10, -4 }, { -1949, 10, -3 }, { 1986, 10, -4 }, { -13744, 10, -4 }, { -21664, 10, -4 }, { -10926, 10, -4 }, { 27199, 10, -4 }, { 21358, 10, -4 }, { 10997, 10, -4 }, { 28382, 10, -4 }, { 42691, 10, -4 }, { 34025, 10, -4 }, { 14071, 10, -4 }, { 22842, 10, -4 }, { 45834, 10, -4 }, { 28519, 10, -4 }, { 44097, 10, -4 }, { 3629, 10, -3 }, { 9747, 10, -4 }, { -29178, 10, -4 }, { -20705, 10, -4 }, { -29133, 10, -4 }, { -25036, 10, -4 }, { -28177, 10, -4 }, { 9817, 10, -4 }, { -3461, 10, -4 }, { -14186, 10, -4 }, { -2019, 10, -3 }, { -31725, 10, -4 }, { -12634, 10, -4 }, { 366, 10, -2 }, { 25861, 10, -4 }, { 28261, 10, -4 } }, z { { -1961, 10, -3 }, { -5838, 10, -4 }, { -10735, 10, -4 }, { -2821, 10, -4 }, { -605, 10, -4 }, { 2512, 10, -4 }, { -7021, 10, -4 }, { -7425, 10, -4 }, { -176, 10, -4 }, { 6347, 10, -4 }, { 13585, 10, -4 }, { 12908, 10, -4 }, { -7541, 10, -4 }, { 102, 10, -3 }, { 6782, 10, -4 }, { 5444, 10, -4 }, { -3492, 10, -4 }, { -514, 10, -4 }, { 14789, 10, -4 }, { -3674, 10, -4 }, { 8866, 10, -4 }, { -312, 10, -4 }, { 2094, 10, -4 }, { 2497, 10, -4 }, { -14687, 10, -4 }, { 4902, 10, -4 }, { 5103, 10, -4 }, { -2399, 10, -4 }, { -1736, 10, -3 }, { -11601, 10, -4 }, { -14169, 10, -4 }, { -6521, 10, -4 }, { 836, 10, -4 }, { 12811, 10, -4 }, { 537, 10, -3 }, { 17623, 10, -4 }, { 20578, 10, -4 }, { 7221, 10, -4 }, { 23007, 10, -4 }, { 9455, 10, -4 }, { 13396, 10, -4 }, { 8691, 10, -4 }, { 24657, 10, -4 }, { 13218, 10, -4 }, { 1701, 10, -4 }, { 2829, 10, -4 }, { -13107, 10, -4 }, { -24305, 10, -4 }, { -15345, 10, -4 }, { 6854, 10, -4 }, { 7274, 10, -4 }, { -4628, 10, -4 }, { -10144, 10, -4 }, { 7606, 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 "021F27FB00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703714, 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 { 45685, 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 { "1100329 8 18410299090856578441", "11405975 8 18337671915313833378", "11578080 2 16484759535660329989", "12107183 9 17904479611153398682", "12516196 113 18267585882810812115", "12788726 201 18338814406056809318", "13073987 5 18410005525815623778", "13140716 1 18336831901072579548", "140371 6 18042699483804600790", "15131766 46 16197874033653496080", "15338160 23 18342464724626948696", "15775530 1 17771088024054278263", "17492 89 18410292480875503538", "17844677 252 18411704283775081678", "20775438 99 16973044150096130927", "21033648 144 18335973178518508388", "21236236 1 18410854335200398515", "22182937 141 18340771421054234888", "23227448 37 18339080372080979564", "23559900 14 18114455768717719390", "23845131 108 17832716664851973025", "25147074 1 17968958443328624260", "283562 15 18408318874446138267", "350125 39 18335422378884674350", "392239 28 18341061726647399185", "5104073 3 18336536141641200610", "5171179 24 17916850448426794009", "5283173 99 18040703771473877863", "6004065 56 18051125097517980579", "7226269 152 18336259064510378047", "9981440 41 17701532914175255063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1309, 10, -2 }, { 45, 10, -1 }, { 121, 10, -2 }, { 1451, 10, -2 }, { 368, 10, -2 }, { -9, 10, -2 }, { -4, 10, 0 }, { 9, 10, -1 }, { -459, 10, -2 }, { 16, 10, -1 }, { -135, 10, -2 }, { 5, 10, -2 }, { -104, 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 { 1154648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2987, 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 { 4, 57, 75, 72, 24, 55, 63, 100, 105, 89, 52, 109, 35, 50, 106, 90, 82, 36, 103, 59, 9, 58, 115, 85, 18, 86, 28, 92, 68, 97, 88, 71, 101, 104, 81, 20, 69, 60, 113, 79, 39, 74, 32, 107, 78, 23, 65, 33, 116, 29, 34, 31, 93, 76, 99, 111, 96, 38, 43, 108, 41, 80, 45, 64, 53, 70, 54, 10, 112, 19, 61, 67, 110, 30, 51, 95, 7, 44, 102, 49, 26, 27, 12, 5, 114, 56, 83, 11, 87, 37, 25, 73, 17, 1, 94, 3, 46, 16, 15, 66, 8, 84, 6, 40, 21, 14, 91, 48, 77, 2, 22, 42, 13, 62, 47, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 0.54", "18 0.09", "19 -0.15", "2 -0.28", "20 -0.04", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "4 -0.36", "40 0.37", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.54", "7 0.3" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 16 19 20 21 rings", "6 18 22 23 24 26 27 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }