PC-Compounds ::= { { id { id cid 6438478 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38 }, aid2 { 11, 15, 13, 17, 14, 24, 20, 26, 24, 26, 32, 36, 31, 70, 37, 74, 11, 12, 14, 18, 13, 15, 17, 19, 20, 16, 39, 16, 40, 41, 42, 43, 44, 21, 45, 46, 47, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54, 55, 25, 27, 56, 57, 58, 28, 29, 59, 30, 60, 34, 61, 31, 33, 32, 62, 35, 37, 36, 63, 64, 35, 65, 66, 67, 68, 38, 69, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 19, bottom 17, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 10, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 12, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 8, top 30, bottom 32, below 62, parity any, type tetrahedral }, tetrahedral { center 32, above 7, top 35, bottom 31, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 9, top 38, bottom 32, below 69, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 24, lbottom 59, right 29, rtop 61, rbottom 34, parity opposite, type planar }, planar { left 28, ltop 26, lbottom 60, right 30, rtop 31, rbottom 33, parity any, type planar }, planar { left 34, ltop 29, lbottom 65, right 35, rtop 66, rbottom 32, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -25804, 10, -4 }, { -42749, 10, -4 }, { -266, 10, -4 }, { -7863, 10, -4 }, { 6161, 10, -4 }, { 5746, 10, -4 }, { 4592, 10, -3 }, { 44099, 10, -4 }, { 60863, 10, -4 }, { -19558, 10, -4 }, { -30041, 10, -4 }, { -27768, 10, -4 }, { -35029, 10, -4 }, { -11817, 10, -4 }, { -3681, 10, -3 }, { -22037, 10, -4 }, { -35969, 10, -4 }, { -10541, 10, -4 }, { -38171, 10, -4 }, { -18386, 10, -4 }, { -46733, 10, -4 }, { -46963, 10, -4 }, { -51676, 10, -4 }, { 8114, 10, -4 }, { -62209, 10, -4 }, { 3576, 10, -4 }, { 20407, 10, -4 }, { 13222, 10, -4 }, { 27716, 10, -4 }, { 26211, 10, -4 }, { 33575, 10, -4 }, { 39493, 10, -4 }, { 34958, 10, -4 }, { 2442, 10, -3 }, { 28953, 10, -4 }, { 39333, 10, -4 }, { 50873, 10, -4 }, { 56753, 10, -4 }, { -41284, 10, -4 }, { -8237, 10, -4 }, { -4665, 10, -3 }, { -35018, 10, -4 }, { -18725, 10, -4 }, { -2326, 10, -3 }, { -29259, 10, -4 }, { -2316, 10, -4 }, { -6158, 10, -4 }, { -16043, 10, -4 }, { -44992, 10, -4 }, { -33174, 10, -4 }, { -1416, 10, -3 }, { -23926, 10, -4 }, { -50579, 10, -4 }, { -55637, 10, -4 }, { -41492, 10, -4 }, { -65061, 10, -4 }, { -71226, 10, -4 }, { -5856, 10, -3 }, { 24202, 10, -4 }, { 9042, 10, -4 }, { 36845, 10, -4 }, { 27168, 10, -4 }, { 43658, 10, -4 }, { 29742, 10, -4 }, { 1714, 10, -3 }, { 24459, 10, -4 }, { 46315, 10, -4 }, { 30719, 10, -4 }, { 47209, 10, -4 }, { 46777, 10, -4 }, { 49786, 10, -4 }, { 6542, 10, -3 }, { 60605, 10, -4 }, { 67912, 10, -4 } }, y { { -31723, 10, -4 }, { -8717, 10, -4 }, { -20887, 10, -4 }, { 16861, 10, -4 }, { -21537, 10, -4 }, { 31608, 10, -4 }, { -2527, 10, -4 }, { 27422, 10, -4 }, { 13692, 10, -4 }, { -8276, 10, -4 }, { -19236, 10, -4 }, { 5395, 10, -4 }, { -20371, 10, -4 }, { -12764, 10, -4 }, { -25149, 10, -4 }, { -20948, 10, -4 }, { 3993, 10, -4 }, { -7764, 10, -4 }, { 7901, 10, -4 }, { 17977, 10, -4 }, { 14391, 10, -4 }, { 20296, 10, -4 }, { 2187, 10, -3 }, { -23839, 10, -4 }, { 32291, 10, -4 }, { 23799, 10, -4 }, { -30702, 10, -4 }, { 19868, 10, -4 }, { -27355, 10, -4 }, { 17288, 10, -4 }, { 17776, 10, -4 }, { 3774, 10, -4 }, { 12046, 10, -4 }, { -1722, 10, -3 }, { -4674, 10, -4 }, { -1929, 10, -4 }, { 5395, 10, -4 }, { -8024, 10, -4 }, { -29175, 10, -4 }, { -4296, 10, -4 }, { -29491, 10, -4 }, { -20735, 10, -4 }, { -31349, 10, -4 }, { -16733, 10, -4 }, { 5004, 10, -4 }, { -69, 10, -3 }, { -17538, 10, -4 }, { -4794, 10, -4 }, { -612, 10, -4 }, { 8918, 10, -4 }, { 19507, 10, -4 }, { 27048, 10, -4 }, { 15724, 10, -4 }, { 19587, 10, -4 }, { 29325, 10, -4 }, { 32986, 10, -4 }, { 29939, 10, -4 }, { 4213, 10, -3 }, { -38353, 10, -4 }, { 18353, 10, -4 }, { -32906, 10, -4 }, { 21311, 10, -4 }, { 18592, 10, -4 }, { 11701, 10, -4 }, { -2058, 10, -3 }, { 65, 10, -3 }, { -5862, 10, -4 }, { -8569, 10, -4 }, { 10414, 10, -4 }, { 29974, 10, -4 }, { -1446, 10, -3 }, { -6526, 10, -4 }, { -13479, 10, -4 }, { 14774, 10, -4 } }, z { { -12971, 10, -4 }, { 9897, 10, -4 }, { 3226, 10, -4 }, { 5376, 10, -4 }, { 25398, 10, -4 }, { -6172, 10, -4 }, { 557, 10, -3 }, { -854, 10, -4 }, { -10295, 10, -4 }, { -678, 10, -3 }, { -7238, 10, -4 }, { -4496, 10, -4 }, { 6731, 10, -4 }, { 6405, 10, -4 }, { -19376, 10, -4 }, { 14779, 10, -4 }, { 8825, 10, -4 }, { -19136, 10, -4 }, { -15955, 10, -4 }, { -428, 10, -3 }, { 10521, 10, -4 }, { -137, 10, -2 }, { 514, 10, -4 }, { 13533, 10, -4 }, { 2859, 10, -4 }, { 2934, 10, -4 }, { 8942, 10, -4 }, { 13407, 10, -4 }, { -1798, 10, -4 }, { 11142, 10, -4 }, { -2019, 10, -4 }, { -562, 10, -3 }, { 22216, 10, -4 }, { -11424, 10, -4 }, { -12721, 10, -4 }, { 18206, 10, -4 }, { -15952, 10, -4 }, { -19694, 10, -4 }, { 8487, 10, -4 }, { 1224, 10, -3 }, { -18146, 10, -4 }, { -29087, 10, -4 }, { 15784, 10, -4 }, { 24809, 10, -4 }, { 17436, 10, -4 }, { -17752, 10, -4 }, { -21386, 10, -4 }, { -28108, 10, -4 }, { -16869, 10, -4 }, { -25652, 10, -4 }, { -14287, 10, -4 }, { -1681, 10, -4 }, { 20606, 10, -4 }, { -20382, 10, -4 }, { -16665, 10, -4 }, { 13409, 10, -4 }, { -2886, 10, -4 }, { -261, 10, -4 }, { 15661, 10, -4 }, { 23329, 10, -4 }, { -3807, 10, -4 }, { -10146, 10, -4 }, { 23468, 10, -4 }, { 31847, 10, -4 }, { -18794, 10, -4 }, { -21159, 10, -4 }, { 25669, 10, -4 }, { 18189, 10, -4 }, { -25002, 10, -4 }, { -9846, 10, -4 }, { -25127, 10, -4 }, { -26249, 10, -4 }, { -11013, 10, -4 }, { -16905, 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 "00623E4E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1520367, 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 { 60992, 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 { "10190108 129 18189350120668707619", "11112241 14 17559656503335353761", "11578080 2 17458894934884505455", "12156800 1 13885228526292457938", "12166972 35 13110958717181452240", "12422481 6 16806155554291830527", "12788726 201 17701825375562855801", "13224815 77 18335135423107752762", "13402501 40 18266470965182220602", "13617811 41 18114178580567432885", "13782708 43 13325696680520409517", "13811026 1 18273209782287556150", "13944108 23 17258496639863120909", "14114211 68 17898034363927115366", "14279260 333 18193565476567239246", "18608769 82 18262812885839254203", "19319366 153 17969503706338305859", "20691752 17 18114170969499306808", "20764821 26 18262497235327415658", "21033648 29 18201998858687981328", "22121540 332 17099444693855860525", "22393880 68 18273213131718378150", "23559900 14 18411141295008361670", "3298306 158 18261946354564684721", "354706 132 17968114031167739654", "3680242 22 18188767232669340104", "404807 14 15119324285792167453", "4093350 32 17560239094922941357", "460360 51 18188752986547999675", "463206 1 18338506457107518400", "469060 322 16950853604232973775", "508706 21 18337111288384116815", "513532 50 17345735426898869432", "5252454 2 18334289834309906277", "5265222 85 18119825835300969620", "57527295 17 18341888593434590375", "70251023 43 17912355735123811735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7292, 10, -1 }, { 1235, 10, -2 }, { 401, 10, -2 }, { 2, 10, 0 }, { 107, 10, -2 }, { 43, 10, -2 }, { -16, 10, -2 }, { -661, 10, -2 }, { 306, 10, -2 }, { -183, 10, -2 }, { -28, 10, -2 }, { 99, 10, -2 }, { 65, 10, -2 }, { -16, 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 { 1579236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.3", "10 0.09", "11 -0.04", "13 0.38", "14 0.28", "15 -0.05", "17 0.42", "2 -0.56", "20 0.28", "21 -0.29", "22 0.14", "23 -0.28", "24 0.71", "25 0.14", "26 0.71", "27 -0.14", "28 -0.14", "29 -0.15", "3 -0.43", "30 -0.28", "31 0.42", "32 0.42", "33 0.14", "34 -0.15", "35 -0.29", "36 0.28", "37 0.28", "4 -0.43", "41 0.1", "42 0.1", "5 -0.57", "53 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.56", "70 0.4", "74 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 36, 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 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 12 17 19 21 22 23 rings", "6 7 30 31 32 33 36 rings", "8 2 10 11 12 13 14 16 17 rings" } } }, count { heavy-atom 38, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 2, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }