PC-Compounds ::= { { id { id cid 64715 }, 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, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 22, 18, 24, 21, 54, 22, 24, 7, 8, 10, 29, 9, 11, 30, 14, 19, 31, 12, 32, 13, 33, 34, 16, 17, 15, 35, 36, 18, 37, 38, 16, 39, 17, 40, 41, 42, 43, 20, 44, 45, 46, 47, 21, 48, 49, 23, 50, 25, 24, 51, 52, 26, 27, 53, 28, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 19, bottom 14, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 20, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 23, bottom 20, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 22, top 27, bottom 26, below 53, 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 { { -22403, 10, -4 }, { 36547, 10, -4 }, { 50332, 10, -4 }, { -24253, 10, -4 }, { 51915, 10, -4 }, { -2856, 10, -4 }, { -14547, 10, -4 }, { 1789, 10, -4 }, { -19424, 10, -4 }, { 8948, 10, -4 }, { -26031, 10, -4 }, { -32088, 10, -4 }, { 1969, 10, -3 }, { -9998, 10, -4 }, { -43449, 10, -4 }, { -22531, 10, -4 }, { -38925, 10, -4 }, { 31303, 10, -4 }, { 10533, 10, -4 }, { 41889, 10, -4 }, { 539, 10, -2 }, { -27062, 10, -4 }, { 59326, 10, -4 }, { 48924, 10, -4 }, { -36591, 10, -4 }, { -29174, 10, -4 }, { -47312, 10, -4 }, { -18452, 10, -4 }, { -6762, 10, -4 }, { -10902, 10, -4 }, { 755, 10, -3 }, { -1158, 10, -3 }, { 5522, 10, -4 }, { 12933, 10, -4 }, { -29735, 10, -4 }, { -35672, 10, -4 }, { 23692, 10, -4 }, { 15406, 10, -4 }, { -8117, 10, -4 }, { -50988, 10, -4 }, { -48426, 10, -4 }, { -30478, 10, -4 }, { -46831, 10, -4 }, { 27371, 10, -4 }, { 5513, 10, -4 }, { 1291, 10, -3 }, { 20092, 10, -4 }, { 45079, 10, -4 }, { 37707, 10, -4 }, { 61687, 10, -4 }, { 6629, 10, -3 }, { 64754, 10, -4 }, { -4159, 10, -3 }, { 45249, 10, -4 }, { -36381, 10, -4 }, { -2446, 10, -3 }, { -524, 10, -2 }, { -54865, 10, -4 }, { -43055, 10, -4 }, { -1015, 10, -3 }, { -14308, 10, -4 }, { -22586, 10, -4 } }, y { { 7906, 10, -4 }, { -2516, 10, -4 }, { 26904, 10, -4 }, { 25118, 10, -4 }, { -4088, 10, -4 }, { -13345, 10, -4 }, { -15092, 10, -4 }, { -27094, 10, -4 }, { -1744, 10, -4 }, { -5473, 10, -4 }, { -22908, 10, -4 }, { -3864, 10, -4 }, { -3141, 10, -4 }, { -35481, 10, -4 }, { -9733, 10, -4 }, { -33356, 10, -4 }, { -20334, 10, -4 }, { 4884, 10, -4 }, { -35306, 10, -4 }, { 7568, 10, -4 }, { 14207, 10, -4 }, { 1994, 10, -3 }, { 5467, 10, -4 }, { -367, 10, -4 }, { 25907, 10, -4 }, { 34849, 10, -4 }, { 338, 10, -2 }, { 27294, 10, -4 }, { -7546, 10, -4 }, { -2124, 10, -3 }, { -25275, 10, -4 }, { 2269, 10, -4 }, { 4364, 10, -4 }, { -10545, 10, -4 }, { -10886, 10, -4 }, { 5213, 10, -4 }, { -12651, 10, -4 }, { 2145, 10, -4 }, { -43615, 10, -4 }, { -13965, 10, -4 }, { -1808, 10, -4 }, { -39723, 10, -4 }, { -2601, 10, -3 }, { 14338, 10, -4 }, { -37141, 10, -4 }, { -45082, 10, -4 }, { -30429, 10, -4 }, { -1822, 10, -4 }, { 14025, 10, -4 }, { 15994, 10, -4 }, { 1129, 10, -3 }, { -3028, 10, -4 }, { 17697, 10, -4 }, { 25547, 10, -4 }, { 39061, 10, -4 }, { 43285, 10, -4 }, { 27489, 10, -4 }, { 37593, 10, -4 }, { 42369, 10, -4 }, { 24281, 10, -4 }, { 33714, 10, -4 }, { 18363, 10, -4 } }, z { { 125, 10, -3 }, { 7335, 10, -4 }, { -2638, 10, -4 }, { 16499, 10, -4 }, { 23695, 10, -4 }, { -4939, 10, -4 }, { 5196, 10, -4 }, { -10588, 10, -4 }, { 11334, 10, -4 }, { 897, 10, -4 }, { -1157, 10, -4 }, { 19643, 10, -4 }, { -9633, 10, -4 }, { -14826, 10, -4 }, { 11273, 10, -4 }, { -10605, 10, -4 }, { 1691, 10, -4 }, { -3906, 10, -4 }, { -1049, 10, -4 }, { -14502, 10, -4 }, { -8031, 10, -4 }, { 5766, 10, -4 }, { 3109, 10, -4 }, { 12365, 10, -4 }, { -4453, 10, -4 }, { -14493, 10, -4 }, { 3008, 10, -4 }, { -22241, 10, -4 }, { -13451, 10, -4 }, { 13558, 10, -4 }, { -19748, 10, -4 }, { 17868, 10, -4 }, { 4295, 10, -4 }, { 9751, 10, -4 }, { 27761, 10, -4 }, { 24588, 10, -4 }, { -13275, 10, -4 }, { -18236, 10, -4 }, { -21789, 10, -4 }, { 18013, 10, -4 }, { 5573, 10, -4 }, { -14399, 10, -4 }, { -3168, 10, -4 }, { 28, 10, -4 }, { 8509, 10, -4 }, { -5415, 10, -4 }, { 1042, 10, -4 }, { -19191, 10, -4 }, { -22309, 10, -4 }, { -15518, 10, -4 }, { 9259, 10, -4 }, { -1202, 10, -4 }, { -9746, 10, -4 }, { 553, 10, -3 }, { -21605, 10, -4 }, { -9302, 10, -4 }, { 10381, 10, -4 }, { -3956, 10, -4 }, { 8348, 10, -4 }, { -15781, 10, -4 }, { -30083, 10, -4 }, { -27033, 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 "0000FCCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520781, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 18271802389416901752", "10670039 82 18339940302328126422", "10871710 139 18335708307362546199", "11578080 2 18197789812428846803", "11595378 159 18261673778807203442", "12107183 9 18118394048049646346", "12422481 6 18042682811010693430", "12596602 18 17750235983754781298", "12788726 201 18266738176398968026", "13140716 1 18124886917361721027", "14142880 1 18260832583903689413", "14251751 93 18411420617995687642", "14294032 229 18343027696634954843", "14840074 17 18192167077399565989", "14910302 57 17916325946761916414", "15324884 4 17540855735991520081", "15575132 122 18336835280958530053", "16988056 13 16825305511868668637", "17980427 23 18040444286904088413", "21033648 29 18201714046833100432", "21315764 268 18341896354973334896", "21716022 299 14755312755156387799", "23559900 14 18051983519413837630", "25019877 29 17273720821516363631", "3117164 225 17970901168685045378", "3459 39 18272365365451311666", "460360 51 18263073345530565806", "469060 322 18264224645873574771", "9862522 239 18410007710946363231", "9981440 41 18339920399333787995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54688, 10, -2 }, { 1166, 10, -2 }, { 487, 10, -2 }, { 176, 10, -2 }, { 174, 10, -1 }, { 0, 10, 0 }, { -19, 10, -2 }, { -805, 10, -2 }, { -327, 10, -2 }, { -586, 10, -2 }, { 233, 10, -2 }, { 4, 10, -2 }, { -35, 10, -2 }, { -14, 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 { 1130344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3074, 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, 11, 19, 18, 10, 15, 16, 14, 8, 17, 3, 5, 12, 13, 9, 6, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "11 -0.14", "14 -0.29", "15 0.14", "16 -0.15", "17 -0.29", "18 0.28", "2 -0.43", "21 0.28", "22 0.66", "23 0.06", "24 0.66", "25 0.06", "3 -0.68", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.57", "54 0.4", "7 0.14", "8 0.14", "9 0.28" } }, { 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 { 9, 10, 0 } }, { 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 27 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 2 18 20 21 23 24 rings", "6 6 7 8 11 14 16 rings", "6 7 9 11 12 15 17 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }