PC-Compounds ::= { { id { id cid 5280883 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 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, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 2, 9, 10, 4, 16, 54, 26, 58, 26, 8, 9, 12, 27, 10, 13, 28, 11, 29, 11, 30, 31, 32, 14, 33, 34, 15, 35, 17, 36, 16, 37, 18, 38, 19, 39, 20, 40, 41, 22, 42, 43, 21, 44, 45, 23, 46, 47, 24, 48, 49, 25, 50, 51, 26, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 15, below 38, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 35, right 15, rtop 37, rbottom 16, parity opposite, type planar }, planar { left 14, ltop 12, lbottom 36, right 17, rtop 19, rbottom 39, 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 }, conformers { { x { { -48032, 10, -4 }, { -41267, 10, -4 }, { 23467, 10, -4 }, { 17372, 10, -4 }, { 23284, 10, -4 }, { 6794, 10, -4 }, { -26761, 10, -4 }, { -19944, 10, -4 }, { -39877, 10, -4 }, { -29806, 10, -4 }, { -35535, 10, -4 }, { -28813, 10, -4 }, { -6146, 10, -4 }, { -36044, 10, -4 }, { 4745, 10, -4 }, { 1862, 10, -3 }, { -30678, 10, -4 }, { 285, 10, -2 }, { -16021, 10, -4 }, { 42461, 10, -4 }, { 52126, 10, -4 }, { -12812, 10, -4 }, { 66269, 10, -4 }, { 2112, 10, -4 }, { 75417, 10, -4 }, { 10569, 10, -4 }, { -20865, 10, -4 }, { -19769, 10, -4 }, { -4545, 10, -3 }, { -25889, 10, -4 }, { -28242, 10, -4 }, { -44072, 10, -4 }, { -34408, 10, -4 }, { -19094, 10, -4 }, { -4979, 10, -4 }, { -4683, 10, -3 }, { 3687, 10, -4 }, { 18563, 10, -4 }, { -37207, 10, -4 }, { 29459, 10, -4 }, { 24557, 10, -4 }, { -12482, 10, -4 }, { -10229, 10, -4 }, { 46717, 10, -4 }, { 41634, 10, -4 }, { 4812, 10, -3 }, { 5258, 10, -3 }, { -18175, 10, -4 }, { -16598, 10, -4 }, { 65947, 10, -4 }, { 70418, 10, -4 }, { 3615, 10, -4 }, { 5741, 10, -4 }, { 10684, 10, -4 }, { 7618, 10, -3 }, { 71689, 10, -4 }, { 85475, 10, -4 }, { 28838, 10, -4 } }, y { { -1307, 10, -3 }, { -2618, 10, -3 }, { -33282, 10, -4 }, { -40873, 10, -4 }, { 31736, 10, -4 }, { 1756, 10, -3 }, { -1843, 10, -4 }, { -15549, 10, -4 }, { -6141, 10, -4 }, { -25164, 10, -4 }, { -17385, 10, -4 }, { 6296, 10, -4 }, { -16304, 10, -4 }, { 19406, 10, -4 }, { -19188, 10, -4 }, { -1995, 10, -3 }, { 31345, 10, -4 }, { -10526, 10, -4 }, { 33506, 10, -4 }, { -10645, 10, -4 }, { -67, 10, -3 }, { 38982, 10, -4 }, { -1258, 10, -4 }, { 41403, 10, -4 }, { 8897, 10, -4 }, { 28896, 10, -4 }, { 408, 10, -3 }, { -17701, 10, -4 }, { 1903, 10, -4 }, { -35076, 10, -4 }, { -14489, 10, -4 }, { -22505, 10, -4 }, { 378, 10, -4 }, { 7916, 10, -4 }, { -14375, 10, -4 }, { 18994, 10, -4 }, { -2119, 10, -3 }, { -17479, 10, -4 }, { 40002, 10, -4 }, { -13374, 10, -4 }, { -289, 10, -4 }, { 40719, 10, -4 }, { 24398, 10, -4 }, { -20724, 10, -4 }, { -8352, 10, -4 }, { 9473, 10, -4 }, { -2626, 10, -4 }, { 48431, 10, -4 }, { 31961, 10, -4 }, { 706, 10, -4 }, { -11311, 10, -4 }, { 4562, 10, -3 }, { 48691, 10, -4 }, { -45268, 10, -4 }, { 7008, 10, -4 }, { 19087, 10, -4 }, { 8319, 10, -4 }, { 23664, 10, -4 } }, z { { -3484, 10, -4 }, { -5078, 10, -4 }, { -954, 10, -4 }, { 9807, 10, -4 }, { 4932, 10, -4 }, { 11409, 10, -4 }, { -695, 10, -4 }, { -3335, 10, -4 }, { 6122, 10, -4 }, { 3599, 10, -4 }, { 15226, 10, -4 }, { -134, 10, -2 }, { 2307, 10, -4 }, { -11969, 10, -4 }, { -4967, 10, -4 }, { 762, 10, -4 }, { -9026, 10, -4 }, { -6249, 10, -4 }, { -6616, 10, -4 }, { 44, 10, -4 }, { -6426, 10, -4 }, { 7359, 10, -4 }, { -641, 10, -4 }, { 9812, 10, -4 }, { -7323, 10, -4 }, { 8785, 10, -4 }, { 6442, 10, -4 }, { -14103, 10, -4 }, { 10968, 10, -4 }, { 5995, 10, -4 }, { 22833, 10, -4 }, { 19786, 10, -4 }, { -20773, 10, -4 }, { -18221, 10, -4 }, { 12947, 10, -4 }, { -13369, 10, -4 }, { -15603, 10, -4 }, { 11466, 10, -4 }, { -8307, 10, -4 }, { -1681, 10, -3 }, { -6013, 10, -4 }, { -14094, 10, -4 }, { -8314, 10, -4 }, { -713, 10, -4 }, { 1074, 10, -3 }, { -5224, 10, -4 }, { -17213, 10, -4 }, { 8889, 10, -4 }, { 14902, 10, -4 }, { 10138, 10, -4 }, { -1994, 10, -4 }, { 19808, 10, -4 }, { 2467, 10, -4 }, { 4282, 10, -4 }, { -18079, 10, -4 }, { -5874, 10, -4 }, { -3049, 10, -4 }, { 4444, 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 "0050947300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358644, 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 { 3558, 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 { "10366900 7 18187922923809566779", "10670039 82 18339098008076163790", "13402501 40 18411978096023695124", "14251757 5 18337668590371381752", "14363568 33 18122072167125252536", "14765038 42 17986406485485911745", "14931854 50 18195797484116323637", "14932702 115 18056753244232110360", "18336668 15 18260552268478659972", "19930381 70 18123179371566449769", "20721686 56 18194118740635314160", "20765182 40 18338790135966811216", "21049683 271 18263650735031679975", "22956985 138 17033618439844320763", "23558518 356 16902711148044394381", "23559900 14 18188482596918537237", "469060 322 18042994040967086009", "5047190 69 18341041991953071368", "5104073 3 17822573781454195730", "532947 4 18051405468813943391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 122, 10, -1 }, { 581, 10, -2 }, { 115, 10, -2 }, { 2392, 10, -2 }, { 373, 10, -2 }, { 6, 10, -2 }, { -185, 10, -2 }, { -288, 10, -2 }, { -244, 10, -2 }, { 146, 10, -2 }, { -67, 10, -2 }, { 4, 10, -1 }, { 99, 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 { 993171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, 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 { 1, 41, 92, 71, 21, 106, 18, 89, 102, 113, 82, 24, 9, 51, 57, 87, 93, 118, 45, 96, 52, 99, 35, 46, 117, 49, 94, 70, 66, 39, 11, 72, 15, 6, 83, 3, 115, 68, 16, 65, 40, 44, 67, 120, 121, 91, 12, 29, 116, 50, 38, 7, 114, 30, 100, 108, 37, 61, 31, 75, 17, 28, 4, 119, 112, 20, 97, 76, 73, 55, 23, 33, 81, 5, 105, 85, 62, 95, 34, 103, 14, 63, 101, 36, 54, 86, 58, 59, 64, 84, 10, 98, 74, 69, 80, 104, 43, 88, 111, 56, 110, 60, 19, 107, 32, 53, 25, 48, 78, 90, 13, 26, 77, 79, 8, 2, 109, 47, 42, 27, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.28", "10 0.28", "12 0.14", "13 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "19 0.14", "2 -0.28", "24 0.06", "26 0.66", "3 -0.28", "35 0.15", "36 0.15", "37 0.15", "39 0.15", "4 -0.4", "5 -0.65", "54 0.4", "58 0.5", "6 -0.57", "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 { 14, 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 { "7", "1 25 hydrophobe", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "4 17 19 22 24 hydrophobe", "4 18 20 21 23 hydrophobe", "7 1 2 7 8 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }