PC-Compounds ::= { { id { id cid 5280891 }, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 13, 8, 38, 13, 16, 52, 26, 58, 26, 8, 9, 10, 27, 11, 28, 12, 29, 14, 30, 31, 13, 32, 33, 15, 34, 19, 35, 16, 36, 17, 37, 18, 39, 40, 20, 41, 42, 21, 43, 22, 44, 45, 23, 46, 47, 24, 48, 49, 25, 50, 51, 53, 54, 55, 26, 56, 57 }, order { single, single, single, single, double, single, single, single, single, double, 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 9, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 15, below 37, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 9, lbottom 34, right 15, rtop 36, rbottom 16, parity opposite, type planar }, planar { left 14, ltop 10, lbottom 35, right 19, rtop 21, rbottom 43, 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 { { -30023, 10, -4 }, { -33912, 10, -4 }, { -52283, 10, -4 }, { 12139, 10, -4 }, { 21007, 10, -4 }, { 963, 10, -4 }, { -18046, 10, -4 }, { -31493, 10, -4 }, { -18231, 10, -4 }, { -6405, 10, -4 }, { -42718, 10, -4 }, { -6439, 10, -4 }, { -42166, 10, -4 }, { -542, 10, -3 }, { 2103, 10, -4 }, { 13915, 10, -4 }, { 27207, 10, -4 }, { 29985, 10, -4 }, { 877, 10, -4 }, { 42856, 10, -4 }, { 8243, 10, -4 }, { 46029, 10, -4 }, { 269, 10, -3 }, { 58822, 10, -4 }, { 10291, 10, -4 }, { 10012, 10, -4 }, { -17058, 10, -4 }, { -3181, 10, -3 }, { -18601, 10, -4 }, { 3083, 10, -4 }, { -7034, 10, -4 }, { -42493, 10, -4 }, { -5238, 10, -3 }, { -4926, 10, -4 }, { -10506, 10, -4 }, { 555, 10, -4 }, { 14605, 10, -4 }, { -42354, 10, -4 }, { 35383, 10, -4 }, { 27249, 10, -4 }, { 21716, 10, -4 }, { 30555, 10, -4 }, { 715, 10, -4 }, { 42013, 10, -4 }, { 51236, 10, -4 }, { 18702, 10, -4 }, { 85, 10, -2 }, { 4709, 10, -3 }, { 37728, 10, -4 }, { -786, 10, -3 }, { 2939, 10, -4 }, { 3971, 10, -4 }, { 67368, 10, -4 }, { 57947, 10, -4 }, { 60916, 10, -4 }, { 20737, 10, -4 }, { 6019, 10, -4 }, { 20767, 10, -4 } }, y { { -14934, 10, -4 }, { -509, 10, -3 }, { -13942, 10, -4 }, { -41162, 10, -4 }, { 25001, 10, -4 }, { 18147, 10, -4 }, { 16, 10, -2 }, { 4167, 10, -4 }, { -12504, 10, -4 }, { 3628, 10, -4 }, { 2918, 10, -4 }, { -15329, 10, -4 }, { -951, 10, -3 }, { 17087, 10, -4 }, { -25472, 10, -4 }, { -28277, 10, -4 }, { -28527, 10, -4 }, { -15582, 10, -4 }, { 27986, 10, -4 }, { -16091, 10, -4 }, { 28391, 10, -4 }, { -2943, 10, -4 }, { 38737, 10, -4 }, { -4018, 10, -4 }, { 39347, 10, -4 }, { 26374, 10, -4 }, { 892, 10, -3 }, { 14218, 10, -4 }, { -19949, 10, -4 }, { 1361, 10, -4 }, { -3842, 10, -4 }, { 1145, 10, -3 }, { 2908, 10, -4 }, { -8709, 10, -4 }, { 18018, 10, -4 }, { -32181, 10, -4 }, { -20969, 10, -4 }, { -2673, 10, -4 }, { -3051, 10, -3 }, { -37018, 10, -4 }, { -13389, 10, -4 }, { -7239, 10, -4 }, { 37079, 10, -4 }, { -24141, 10, -4 }, { -18714, 10, -4 }, { 309, 10, -2 }, { 18592, 10, -4 }, { 5111, 10, -4 }, { -221, 10, -4 }, { 36461, 10, -4 }, { 48687, 10, -4 }, { -40882, 10, -4 }, { -6437, 10, -4 }, { -1179, 10, -3 }, { 5479, 10, -4 }, { 41971, 10, -4 }, { 4715, 10, -3 }, { 16679, 10, -4 } }, z { { 6389, 10, -4 }, { -2516, 10, -3 }, { 94, 10, -2 }, { 19877, 10, -4 }, { 3248, 10, -3 }, { 24349, 10, -4 }, { -7753, 10, -4 }, { -14593, 10, -4 }, { -1699, 10, -4 }, { -17511, 10, -4 }, { -4482, 10, -4 }, { 7097, 10, -4 }, { 4002, 10, -4 }, { -24058, 10, -4 }, { 5101, 10, -4 }, { 13963, 10, -4 }, { 6294, 10, -4 }, { -1402, 10, -4 }, { -19412, 10, -4 }, { -9699, 10, -4 }, { -6339, 10, -4 }, { -16836, 10, -4 }, { 3546, 10, -4 }, { -25, 10, -1 }, { 16831, 10, -4 }, { 24615, 10, -4 }, { 396, 10, -4 }, { -18939, 10, -4 }, { -9759, 10, -4 }, { -12539, 10, -4 }, { -25546, 10, -4 }, { 2397, 10, -4 }, { -9664, 10, -4 }, { 15587, 10, -4 }, { -33639, 10, -4 }, { -3316, 10, -4 }, { 22107, 10, -4 }, { -29335, 10, -4 }, { 13343, 10, -4 }, { -675, 10, -4 }, { -8241, 10, -4 }, { 5699, 10, -4 }, { -2536, 10, -3 }, { -17106, 10, -4 }, { -3122, 10, -4 }, { -8526, 10, -4 }, { -1511, 10, -4 }, { -9478, 10, -4 }, { -23456, 10, -4 }, { 5546, 10, -4 }, { -1072, 10, -4 }, { 25153, 10, -4 }, { -18602, 10, -4 }, { -3266, 10, -3 }, { -3002, 10, -3 }, { 14781, 10, -4 }, { 2322, 10, -3 }, { 37668, 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 "0050947B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 287927, 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 { 60956, 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 { "12522641 24 18198359531799730243", "12788726 201 17911235018672497076", "13615921 28 17842309061483793368", "14932701 244 18131067083801811008", "14932702 115 18118958092734756156", "14955137 171 18130242509562025783", "23559900 14 17968377961624791935", "35225 105 17340126641881473224", "469060 322 18042700416171537904", "5283178 26 17978762917289285816" } }, { 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 }, { 831, 10, -2 }, { 517, 10, -2 }, { 299, 10, -2 }, { 299, 10, -2 }, { 27, 10, -1 }, { 79, 10, -2 }, { -572, 10, -2 }, { -522, 10, -2 }, { 242, 10, -2 }, { 398, 10, -2 }, { 163, 10, -2 }, { 223, 10, -2 }, { 72, 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 { 978148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2971, 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, 65, 155, 44, 18, 38, 124, 99, 45, 121, 47, 83, 134, 22, 63, 153, 151, 32, 75, 72, 125, 11, 103, 137, 56, 93, 94, 117, 154, 43, 89, 115, 113, 37, 58, 57, 147, 136, 106, 119, 131, 12, 55, 129, 90, 9, 34, 76, 36, 92, 68, 30, 7, 26, 59, 78, 118, 145, 23, 3, 139, 24, 52, 14, 112, 116, 16, 60, 157, 54, 140, 53, 88, 130, 73, 150, 144, 13, 66, 127, 31, 96, 148, 101, 102, 133, 141, 138, 81, 104, 142, 20, 108, 152, 27, 19, 17, 126, 110, 41, 91, 48, 33, 114, 69, 80, 51, 109, 28, 25, 149, 97, 70, 123, 40, 143, 128, 132, 135, 71, 42, 46, 29, 74, 111, 100, 10, 82, 86, 98, 122, 120, 49, 6, 85, 15, 67, 4, 21, 156, 87, 84, 64, 107, 146, 95, 39, 2, 62, 105, 8, 61, 35, 77, 50, 5, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "10 0.14", "11 0.06", "12 -0.29", "13 0.66", "14 -0.29", "15 -0.29", "16 0.42", "19 -0.29", "2 -0.68", "21 0.14", "25 0.06", "26 0.66", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "38 0.4", "4 -0.68", "43 0.15", "5 -0.65", "52 0.4", "58 0.5", "6 -0.57", "8 0.28", "9 0.42" } }, { 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 { 13, 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 { "12", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "4 17 18 20 22 hydrophobe", "4 19 21 23 25 hydrophobe", "6 1 7 8 9 11 13 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }