PC-Compounds ::= { { id { id cid 57244866 }, 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 }, element { o, o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 45, 14, 47, 15, 48, 20, 52, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 35, 36, 17, 37, 15, 17, 38, 18, 39, 20, 40, 41, 42, 19, 43, 44, 21, 46, 22, 49, 23, 50, 51, 53, 54, 55 }, 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, single, single, single, single, single, double, single, 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 11, above 1, top 9, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 15, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 37, right 17, rtop 14, rbottom 42, parity any, type planar }, planar { left 19, ltop 18, lbottom 46, right 21, rtop 22, rbottom 49, parity any, 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 }, conformers { { x { { -18005, 10, -4 }, { 157, 10, -4 }, { -24413, 10, -4 }, { 31105, 10, -4 }, { 3944, 10, -3 }, { 2385, 10, -3 }, { 12171, 10, -4 }, { 35534, 10, -4 }, { 105, 10, -4 }, { 47668, 10, -4 }, { -6611, 10, -4 }, { 4524, 10, -3 }, { -11175, 10, -4 }, { -11254, 10, -4 }, { -18132, 10, -4 }, { 39741, 10, -4 }, { -7294, 10, -4 }, { -2817, 10, -3 }, { -39878, 10, -4 }, { 37021, 10, -4 }, { -42564, 10, -4 }, { -54163, 10, -4 }, { -50375, 10, -4 }, { 2051, 10, -3 }, { 27163, 10, -4 }, { 15592, 10, -4 }, { 9125, 10, -4 }, { 3873, 10, -3 }, { 32202, 10, -4 }, { 3118, 10, -4 }, { -7346, 10, -4 }, { 5165, 10, -3 }, { 55546, 10, -4 }, { 214, 10, -4 }, { 3852, 10, -3 }, { 54752, 10, -4 }, { -17967, 10, -4 }, { -17939, 10, -4 }, { -10269, 10, -4 }, { 46873, 10, -4 }, { 30253, 10, -4 }, { -438, 10, -4 }, { -32323, 10, -4 }, { -22854, 10, -4 }, { -14874, 10, -4 }, { -46427, 10, -4 }, { 472, 10, -3 }, { -27933, 10, -4 }, { -36023, 10, -4 }, { -57613, 10, -4 }, { -62593, 10, -4 }, { 29162, 10, -4 }, { -47059, 10, -4 }, { -58997, 10, -4 }, { -42318, 10, -4 } }, y { { 27281, 10, -4 }, { -18527, 10, -4 }, { -33565, 10, -4 }, { -3165, 10, -3 }, { -22371, 10, -4 }, { 24314, 10, -4 }, { 30089, 10, -4 }, { 20604, 10, -4 }, { 33896, 10, -4 }, { 15042, 10, -4 }, { 22251, 10, -4 }, { 2429, 10, -4 }, { 11241, 10, -4 }, { -13091, 10, -4 }, { -24872, 10, -4 }, { -9607, 10, -4 }, { -1544, 10, -4 }, { -21222, 10, -4 }, { -12861, 10, -4 }, { -21618, 10, -4 }, { -7, 10, -2 }, { 7733, 10, -4 }, { 16747, 10, -4 }, { 15403, 10, -4 }, { 31619, 10, -4 }, { 39105, 10, -4 }, { 22996, 10, -4 }, { 29525, 10, -4 }, { 13363, 10, -4 }, { 41519, 10, -4 }, { 38855, 10, -4 }, { 2286, 10, -3 }, { 1289, 10, -3 }, { 18313, 10, -4 }, { 4837, 10, -4 }, { -43, 10, -3 }, { 13928, 10, -4 }, { -9506, 10, -4 }, { -30951, 10, -4 }, { -12596, 10, -4 }, { -6927, 10, -4 }, { -4052, 10, -4 }, { -30511, 10, -4 }, { -16373, 10, -4 }, { 34166, 10, -4 }, { -1708, 10, -3 }, { -11189, 10, -4 }, { -41199, 10, -4 }, { 3572, 10, -4 }, { 13778, 10, -4 }, { 1365, 10, -4 }, { -39413, 10, -4 }, { 10915, 10, -4 }, { 22749, 10, -4 }, { 23623, 10, -4 } }, z { { -13888, 10, -4 }, { 16568, 10, -4 }, { 12099, 10, -4 }, { 321, 10, -4 }, { -18646, 10, -4 }, { 1171, 10, -4 }, { 9212, 10, -4 }, { 10328, 10, -4 }, { 562, 10, -4 }, { 282, 10, -3 }, { -6862, 10, -4 }, { -5578, 10, -4 }, { 2313, 10, -4 }, { 9843, 10, -4 }, { 266, 10, -3 }, { 2082, 10, -4 }, { 987, 10, -4 }, { -84, 10, -2 }, { -4094, 10, -4 }, { -668, 10, -3 }, { -9081, 10, -4 }, { -4691, 10, -4 }, { 6954, 10, -4 }, { -4225, 10, -4 }, { -6303, 10, -4 }, { 14448, 10, -4 }, { 16997, 10, -4 }, { 1586, 10, -3 }, { 17854, 10, -4 }, { -6744, 10, -4 }, { 6933, 10, -4 }, { -3769, 10, -4 }, { 10147, 10, -4 }, { -14477, 10, -4 }, { -13907, 10, -4 }, { -10255, 10, -4 }, { 10362, 10, -4 }, { 17774, 10, -4 }, { -2027, 10, -4 }, { 984, 10, -3 }, { 6853, 10, -4 }, { -7091, 10, -4 }, { -12531, 10, -4 }, { -16682, 10, -4 }, { -20002, 10, -4 }, { 3487, 10, -4 }, { 21034, 10, -4 }, { 7213, 10, -4 }, { -16636, 10, -4 }, { -13155, 10, -4 }, { -1752, 10, -4 }, { -5352, 10, -4 }, { 15612, 10, -4 }, { 10031, 10, -4 }, { 4175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03697CC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 165852, 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 { 5081, 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 { "10906281 52 18189622807741442456", "12788726 201 18193564358915353598", "13402501 40 18338513144804127680", "13583140 156 16700043005745574657", "14251757 17 18335690624771321717", "14790565 3 18194120703662643833", "17093844 170 18338229470788577784", "19591789 44 18265330599662507945", "19930381 70 18341045238130669566", "21279426 13 18338794512254065269", "21585483 110 18047183056675502541", "23559900 14 18338233868724422860", "23566358 2 18337093588802745836", "3014063 31 18411135818745840792", "3493558 16 15765574318222865923", "3680242 22 18260818268445265898", "404807 14 16481098015579029359", "59755656 215 18411135844948232852", "6433294 58 18411976962442167668", "6443956 14 18339360880964498092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1083, 10, -2 }, { 47, 10, -1 }, { 123, 10, -2 }, { 59, 10, -2 }, { 26, 10, -2 }, { -3, 10, -2 }, { 78, 10, -2 }, { -166, 10, -2 }, { -139, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { 37, 10, -2 }, { 157, 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 { 838, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 2, 69, 84, 46, 55, 36, 3, 13, 95, 98, 58, 76, 31, 66, 67, 11, 33, 77, 53, 74, 18, 71, 38, 23, 51, 63, 86, 99, 82, 34, 105, 43, 39, 42, 19, 96, 22, 83, 6, 47, 72, 91, 16, 14, 87, 90, 44, 73, 8, 78, 4, 24, 5, 75, 45, 54, 27, 103, 41, 59, 92, 97, 70, 25, 62, 80, 7, 89, 52, 50, 101, 85, 79, 12, 26, 35, 65, 10, 60, 29, 28, 57, 37, 64, 94, 102, 32, 61, 68, 93, 40, 30, 17, 21, 104, 100, 49, 9, 15, 48, 20, 81, 88 } } } } }, 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 -0.68", "11 0.42", "13 -0.29", "14 0.42", "15 0.28", "16 0.06", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "22 0.14", "3 -0.68", "37 0.15", "4 -0.65", "42 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.57", "52 0.5" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }