PC-Compound ::= { id { id cid 9873371 }, 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, 75 }, element { cl, s, o, o, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 36, 36, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 35, 19, 21, 23, 40, 28, 32, 41, 39, 75, 39, 20, 21, 21, 28, 57, 24, 26, 31, 12, 13, 17, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 53, 54, 19, 55, 56, 20, 22, 23, 25, 33, 28, 29, 32, 58, 27, 34, 29, 30, 59, 36, 38, 39, 60, 61, 35, 35, 62, 37, 63, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, double, 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, double, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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, 75 }, conformers { { x { { 5666, 10, -3 }, { 5089, 10, -4 }, { 24172, 10, -4 }, { -24905, 10, -4 }, { 46593, 10, -4 }, { -52487, 10, -4 }, { -53327, 10, -4 }, { 2618, 10, -4 }, { -17662, 10, -4 }, { -51986, 10, -4 }, { 52186, 10, -4 }, { 62162, 10, -4 }, { 57714, 10, -4 }, { 7589, 10, -3 }, { 71452, 10, -4 }, { 81314, 10, -4 }, { 38698, 10, -4 }, { 32491, 10, -4 }, { 19082, 10, -4 }, { 16067, 10, -4 }, { -4116, 10, -4 }, { 25849, 10, -4 }, { 29636, 10, -4 }, { -41262, 10, -4 }, { 31616, 10, -4 }, { -63334, 10, -4 }, { -59211, 10, -4 }, { -27426, 10, -4 }, { -45008, 10, -4 }, { -68984, 10, -4 }, { -5184, 10, -3 }, { 41136, 10, -4 }, { 39157, 10, -4 }, { -76797, 10, -4 }, { 44909, 10, -4 }, { -82489, 10, -4 }, { -86313, 10, -4 }, { -65482, 10, -4 }, { -52629, 10, -4 }, { 12394, 10, -4 }, { 58372, 10, -4 }, { 50715, 10, -4 }, { 58783, 10, -4 }, { 63166, 10, -4 }, { 58481, 10, -4 }, { 50805, 10, -4 }, { 82903, 10, -4 }, { 75174, 10, -4 }, { 70473, 10, -4 }, { 75351, 10, -4 }, { 83392, 10, -4 }, { 90834, 10, -4 }, { 39891, 10, -4 }, { 31915, 10, -4 }, { 38876, 10, -4 }, { 31452, 10, -4 }, { -20711, 10, -4 }, { 28725, 10, -4 }, { -38575, 10, -4 }, { -42839, 10, -4 }, { -60444, 10, -4 }, { 42052, 10, -4 }, { -79911, 10, -4 }, { -90168, 10, -4 }, { -9686, 10, -3 }, { -5469, 10, -3 }, { -69103, 10, -4 }, { -70075, 10, -4 }, { 475, 10, -3 }, { 14787, 10, -4 }, { 8368, 10, -4 }, { 61931, 10, -4 }, { 56191, 10, -4 }, { 66272, 10, -4 }, { -53004, 10, -4 } }, y { { -4511, 10, -3 }, { 19892, 10, -4 }, { -19692, 10, -4 }, { -13136, 10, -4 }, { -2573, 10, -3 }, { -40118, 10, -4 }, { -23503, 10, -4 }, { -4843, 10, -4 }, { 8067, 10, -4 }, { -4113, 10, -4 }, { 291, 10, -2 }, { 18643, 10, -4 }, { 36276, 10, -4 }, { 24778, 10, -4 }, { 4238, 10, -3 }, { 31975, 10, -4 }, { 22626, 10, -4 }, { 16537, 10, -4 }, { 1032, 10, -3 }, { -2381, 10, -4 }, { 6184, 10, -4 }, { -12712, 10, -4 }, { -2107, 10, -3 }, { 3576, 10, -4 }, { -14369, 10, -4 }, { 3582, 10, -4 }, { 16456, 10, -4 }, { -149, 10, -3 }, { 1621, 10, -3 }, { 26427, 10, -4 }, { -1816, 10, -3 }, { -2435, 10, -3 }, { -31052, 10, -4 }, { 168, 10, -4 }, { -32691, 10, -4 }, { 23156, 10, -4 }, { 10223, 10, -4 }, { 40473, 10, -4 }, { -27103, 10, -4 }, { -27226, 10, -4 }, { -18199, 10, -4 }, { 36634, 10, -4 }, { 14191, 10, -4 }, { 1048, 10, -3 }, { 29216, 10, -4 }, { 44189, 10, -4 }, { 16934, 10, -4 }, { 31859, 10, -4 }, { 50481, 10, -4 }, { 46863, 10, -4 }, { 24643, 10, -4 }, { 36816, 10, -4 }, { 14968, 10, -4 }, { 30192, 10, -4 }, { 8739, 10, -4 }, { 24208, 10, -4 }, { 17461, 10, -4 }, { -7929, 10, -4 }, { 24509, 10, -4 }, { -20309, 10, -4 }, { -20135, 10, -4 }, { -37508, 10, -4 }, { -9871, 10, -4 }, { 30724, 10, -4 }, { 7898, 10, -4 }, { 41948, 10, -4 }, { 47436, 10, -4 }, { 43053, 10, -4 }, { -2555, 10, -3 }, { -37894, 10, -4 }, { -24078, 10, -4 }, { -20741, 10, -4 }, { -7473, 10, -4 }, { -20574, 10, -4 }, { -46216, 10, -4 } }, z { { -4195, 10, -4 }, { 9318, 10, -4 }, { 25191, 10, -4 }, { -2721, 10, -4 }, { -24849, 10, -4 }, { -2182, 10, -4 }, { -17707, 10, -4 }, { 2222, 10, -4 }, { 3873, 10, -4 }, { 2484, 10, -4 }, { 1511, 10, -4 }, { 6675, 10, -4 }, { -10876, 10, -4 }, { 933, 10, -3 }, { -8194, 10, -4 }, { -2979, 10, -4 }, { -1575, 10, -4 }, { 10985, 10, -4 }, { 7998, 10, -4 }, { 4179, 10, -4 }, { 4646, 10, -4 }, { 2249, 10, -4 }, { 12772, 10, -4 }, { -133, 10, -4 }, { -10355, 10, -4 }, { 1258, 10, -4 }, { -2249, 10, -4 }, { 279, 10, -4 }, { -3081, 10, -4 }, { -4148, 10, -4 }, { 6017, 10, -4 }, { -12432, 10, -4 }, { 10697, 10, -4 }, { 2968, 10, -4 }, { -1906, 10, -4 }, { -2472, 10, -4 }, { 1032, 10, -4 }, { -7915, 10, -4 }, { -6052, 10, -4 }, { 27776, 10, -4 }, { -27444, 10, -4 }, { 9375, 10, -4 }, { 1608, 10, -3 }, { -593, 10, -4 }, { -19246, 10, -4 }, { -14019, 10, -4 }, { 12391, 10, -4 }, { 17677, 10, -4 }, { -863, 10, -4 }, { -17402, 10, -4 }, { -10869, 10, -4 }, { -527, 10, -4 }, { -9339, 10, -4 }, { -573, 10, -3 }, { 15242, 10, -4 }, { 18766, 10, -4 }, { 6273, 10, -4 }, { -18638, 10, -4 }, { -5667, 10, -4 }, { 11838, 10, -4 }, { 12492, 10, -4 }, { 18958, 10, -4 }, { 5643, 10, -4 }, { -3901, 10, -4 }, { 2269, 10, -4 }, { -8894, 10, -4 }, { -277, 10, -4 }, { -17515, 10, -4 }, { 20132, 10, -4 }, { 2833, 10, -3 }, { 37444, 10, -4 }, { -37467, 10, -4 }, { -27154, 10, -4 }, { -20251, 10, -4 }, { -9848, 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 "0096A7DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1024154, 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 { 66126, 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 { "10050765 1 18410853278807424123", "11093857 5 17532109330623657811", "11135926 11 18338785814681507748", "12522641 33 18410577327622840980", "12539765 74 18335988679245285996", "13540713 5 17844263838856240024", "14068700 686 17908412899337460673", "14118638 360 18341324600415915791", "15064986 266 18412263961575418231", "15183329 4 18191868929971729241", "15347591 1 18411135844705938479", "15439362 3 18408324406764415688", "19315958 150 18407761426699068849", "20578428 11 18408325480179049160", "23559900 14 18201431446569416979", "24771293 8 18114179795715642660", "335507 130 18265055906860851941", "3411729 13 18408601479230804080", "4073 2 18259986015605567859", "5109719 28 18262810669541463144", "5265222 85 17978514462179661624", "9831232 110 18199750233161629207", "99344 41 18336545014637951692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80519, 10, -2 }, { 2636, 10, -2 }, { 601, 10, -2 }, { 165, 10, -2 }, { 27, 10, 0 }, { 61, 10, -2 }, { -8, 10, -2 }, { -1808, 10, -2 }, { -612, 10, -2 }, { -937, 10, -2 }, { -112, 10, -2 }, { -274, 10, -2 }, { 15, 10, -1 }, { 95, 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 { 1721837, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4528, 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 { 1, 35, 82, 46, 126, 132, 72, 112, 31, 78, 48, 76, 88, 34, 113, 70, 130, 124, 27, 117, 53, 97, 44, 101, 99, 73, 38, 90, 81, 114, 14, 80, 109, 104, 13, 123, 69, 59, 127, 121, 93, 15, 77, 84, 66, 120, 29, 39, 131, 128, 50, 110, 47, 74, 75, 21, 129, 18, 98, 11, 24, 118, 71, 100, 12, 87, 107, 43, 115, 17, 85, 54, 122, 40, 63, 52, 125, 49, 62, 95, 33, 91, 94, 96, 89, 23, 103, 4, 16, 68, 57, 83, 79, 22, 86, 30, 28, 67, 64, 108, 36, 92, 41, 32, 106, 65, 111, 42, 55, 105, 37, 51, 45, 102, 25, 116, 3, 56, 19, 5, 20, 119, 10, 60, 2, 9, 58, 6, 7, 8, 26, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.05", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 0.08", "24 -0.24", "25 -0.15", "26 -0.15", "28 0.71", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.32", "32 0.08", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.15", "37 -0.15", "38 0.14", "39 0.66", "4 -0.57", "40 0.28", "41 0.28", "5 -0.36", "57 0.37", "58 0.15", "59 0.15", "6 -0.65", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "75 0.5", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 39 anion", "5 10 24 26 27 29 rings", "5 2 8 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 22 23 25 32 33 35 rings", "6 26 27 30 34 36 37 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }