PC-Compounds ::= { { id { id cid 41093485 }, 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, 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, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 21, 27, 12, 13, 15, 19, 14, 22, 34, 31, 31, 10, 11, 14, 21, 28, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 15, 43, 44, 17, 20, 21, 23, 45, 46, 20, 24, 25, 22, 26, 47, 24, 31, 48, 49, 50, 26, 51, 52, 28, 29, 30, 32, 53, 33, 54, 33, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 17, lbottom 21, right 20, rtop 18, rbottom 47, parity same, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -51514, 10, -4 }, { 87936, 10, -4 }, { 35887, 10, -4 }, { 60353, 10, -4 }, { 17885, 10, -4 }, { -18977, 10, -4 }, { -15869, 10, -4 }, { 68459, 10, -4 }, { -49162, 10, -4 }, { 82396, 10, -4 }, { 66641, 10, -4 }, { 89248, 10, -4 }, { 7419, 10, -3 }, { 58385, 10, -4 }, { 44305, 10, -4 }, { -28148, 10, -4 }, { -23644, 10, -4 }, { -5093, 10, -4 }, { 22327, 10, -4 }, { -1939, 10, -3 }, { -4255, 10, -3 }, { 13367, 10, -4 }, { -23565, 10, -4 }, { -343, 10, -4 }, { 3867, 10, -4 }, { 17577, 10, -4 }, { -65673, 10, -4 }, { -62442, 10, -4 }, { -78703, 10, -4 }, { -72629, 10, -4 }, { -18972, 10, -4 }, { -88597, 10, -4 }, { -85623, 10, -4 }, { 8073, 10, -4 }, { 83094, 10, -4 }, { 87228, 10, -4 }, { 70755, 10, -4 }, { 56122, 10, -4 }, { 85019, 10, -4 }, { 99925, 10, -4 }, { 73803, 10, -4 }, { 69793, 10, -4 }, { 42133, 10, -4 }, { 43731, 10, -4 }, { -3015, 10, -3 }, { -13663, 10, -4 }, { -22986, 10, -4 }, { -17069, 10, -4 }, { -33682, 10, -4 }, { -7752, 10, -4 }, { 307, 10, -4 }, { 23971, 10, -4 }, { -81099, 10, -4 }, { -70416, 10, -4 }, { -98749, 10, -4 }, { -93449, 10, -4 }, { 13428, 10, -4 }, { 1433, 10, -4 }, { 2562, 10, -4 } }, y { { 2314, 10, -4 }, { -20925, 10, -4 }, { 5731, 10, -4 }, { 12229, 10, -4 }, { 25108, 10, -4 }, { 39603, 10, -4 }, { 19194, 10, -4 }, { -7705, 10, -4 }, { -13283, 10, -4 }, { -3267, 10, -4 }, { -2173, 10, -3 }, { -6911, 10, -4 }, { -24641, 10, -4 }, { 811, 10, -4 }, { -4559, 10, -4 }, { -195, 10, -3 }, { 4637, 10, -4 }, { -1816, 10, -4 }, { 332, 10, -3 }, { -4489, 10, -4 }, { -5141, 10, -4 }, { 13055, 10, -4 }, { 19925, 10, -4 }, { 10486, 10, -4 }, { -11549, 10, -4 }, { -8981, 10, -4 }, { -5935, 10, -4 }, { -13843, 10, -4 }, { -5443, 10, -4 }, { -2152, 10, -3 }, { 26987, 10, -4 }, { -13137, 10, -4 }, { -21078, 10, -4 }, { 34505, 10, -4 }, { 7501, 10, -4 }, { -8445, 10, -4 }, { -27741, 10, -4 }, { -24394, 10, -4 }, { -1309, 10, -4 }, { -4576, 10, -4 }, { -35346, 10, -4 }, { -1927, 10, -3 }, { -6988, 10, -4 }, { -13296, 10, -4 }, { 1352, 10, -4 }, { 1018, 10, -4 }, { -9234, 10, -4 }, { 23415, 10, -4 }, { 23535, 10, -4 }, { 17654, 10, -4 }, { -21188, 10, -4 }, { -16999, 10, -4 }, { 735, 10, -4 }, { -27759, 10, -4 }, { -129, 10, -2 }, { -26995, 10, -4 }, { 43513, 10, -4 }, { 37487, 10, -4 }, { 30847, 10, -4 } }, z { { -12905, 10, -4 }, { 14195, 10, -4 }, { -9844, 10, -4 }, { -10012, 10, -4 }, { -1865, 10, -3 }, { 25432, 10, -4 }, { 35218, 10, -4 }, { -1294, 10, -4 }, { 7502, 10, -4 }, { -1426, 10, -4 }, { 2597, 10, -4 }, { 1167, 10, -3 }, { 15508, 10, -4 }, { -5778, 10, -4 }, { -5242, 10, -4 }, { 676, 10, -4 }, { 1358, 10, -3 }, { -9513, 10, -4 }, { -9769, 10, -4 }, { -9386, 10, -4 }, { -39, 10, -3 }, { -14188, 10, -4 }, { 12957, 10, -4 }, { -14061, 10, -4 }, { -5094, 10, -4 }, { -5223, 10, -4 }, { -754, 10, -3 }, { 3527, 10, -4 }, { -12752, 10, -4 }, { 9575, 10, -4 }, { 25758, 10, -4 }, { -658, 10, -3 }, { 4439, 10, -4 }, { -22991, 10, -4 }, { -3234, 10, -4 }, { -9795, 10, -4 }, { -5598, 10, -4 }, { 3746, 10, -4 }, { 20094, 10, -4 }, { 11108, 10, -4 }, { 17753, 10, -4 }, { 23996, 10, -4 }, { 5226, 10, -4 }, { -11835, 10, -4 }, { 218, 10, -2 }, { 16363, 10, -4 }, { -18506, 10, -4 }, { 4867, 10, -4 }, { 10705, 10, -4 }, { -17457, 10, -4 }, { -1531, 10, -4 }, { -1692, 10, -4 }, { -21352, 10, -4 }, { 18188, 10, -4 }, { -10457, 10, -4 }, { 9109, 10, -4 }, { -26169, 10, -4 }, { -14804, 10, -4 }, { -31722, 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 "0273096D00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035214, 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 { 61049, 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 { "10 15 14117799119806712926", "10369192 42 13254796828289853624", "10674148 151 15502370144942200837", "10930396 42 17060612304745769539", "11456790 92 18270414875543489179", "12166972 35 18337957886884465317", "12202916 173 17967814938035376474", "12539745 222 18341891832377904200", "12592606 108 17822007614237661294", "12741549 16 18412262849026356157", "13560911 43 17989207066630266512", "13811026 1 18040432196207230878", "14068700 675 18343303682216784333", "15183329 4 13551187796927978502", "15320295 40 18408319994957263931", "15347590 135 17918276428686926786", "18393751 57 15267341829312646412", "19301679 30 18261670364714827334", "19841028 212 17604420809243270074", "20105231 36 16877953776468544259", "21360443 120 12252174170055220833", "21792934 111 18260256469981312884", "22224240 67 14405188369758069183", "23559900 14 17895758534082405021", "249057 25 18336841822679473276", "25019877 29 14764353751709253565", "4112364 45 15697709420310828392", "4149490 64 18116441517341702619", "4561138 5 18267592484239460248", "474113 269 18113333090215826854", "5219985 9 17775006812898253593", "5758199 1 14333411150942806439", "58083652 198 17822583776296767540", "59682541 35 14979958099132730767", "6081469 158 17967529077616598239", "9663363 56 17418093222841388911", "9689198 14 11024110962167684662", "9953998 17 15051732006454459319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65838, 10, -2 }, { 283, 10, -1 }, { 305, 10, -2 }, { 222, 10, -2 }, { 1826, 10, -2 }, { 233, 10, -2 }, { 202, 10, -2 }, { -2666, 10, -2 }, { 265, 10, -2 }, { 56, 10, -2 }, { 122, 10, -2 }, { -89, 10, -2 }, { 244, 10, -2 }, { -304, 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 { 139651, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 57, 26, 22, 43, 58, 64, 54, 36, 44, 49, 11, 48, 50, 51, 41, 21, 39, 45, 37, 16, 61, 31, 53, 1, 65, 27, 66, 52, 30, 62, 42, 38, 60, 19, 63, 28, 40, 34, 55, 18, 25, 59, 35, 10, 12, 5, 46, 6, 24, 47, 33, 32, 14, 4, 67, 23, 8, 20, 15, 29, 56, 17, 13, 9, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.3", "11 0.3", "12 0.28", "13 0.28", "14 0.57", "15 0.34", "16 -0.09", "17 0.14", "18 0.03", "19 0.08", "2 -0.56", "20 -0.18", "21 0.33", "22 0.08", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.04", "28 0.23", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.91", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "47 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.9", "7 -0.9", "8 -0.66", "9 -0.57" } }, { 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 { 112, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 6 7 31 anion", "5 1 9 21 27 28 rings", "6 18 19 22 24 25 26 rings", "6 2 8 10 11 12 13 rings", "6 27 28 29 30 32 33 rings" } } }, count { heavy-atom 34, 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 1 } } }