PC-Compound ::= { id { id cid 1107222 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 22, 24, 25, 27, 26, 28, 25, 26, 11, 12, 17, 13, 14, 23, 19, 20, 25, 22, 24, 50, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 18, 21, 19, 39, 40, 24, 41, 42, 20, 43, 44, 45, 46, 22, 26, 47, 48, 49, 29, 51, 52, 30, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, 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, double, 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, 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 }, conformers { { x { { 6696, 10, -4 }, { -19409, 10, -4 }, { 58538, 10, -4 }, { -7093, 10, -4 }, { 69214, 10, -4 }, { 13891, 10, -4 }, { -46006, 10, -4 }, { -70808, 10, -4 }, { 46153, 10, -4 }, { -13455, 10, -4 }, { -47688, 10, -4 }, { -58913, 10, -4 }, { -57898, 10, -4 }, { -69135, 10, -4 }, { 22131, 10, -4 }, { 34664, 10, -4 }, { -36274, 10, -4 }, { 22088, 10, -4 }, { 44788, 10, -4 }, { 33919, 10, -4 }, { 9221, 10, -4 }, { -107, 10, -4 }, { -80529, 10, -4 }, { -22227, 10, -4 }, { 58846, 10, -4 }, { 5909, 10, -4 }, { 71147, 10, -4 }, { -1106, 10, -3 }, { 6895, 10, -3 }, { -25553, 10, -4 }, { -50931, 10, -4 }, { -3818, 10, -3 }, { -57668, 10, -4 }, { -62794, 10, -4 }, { -53988, 10, -4 }, { -59171, 10, -4 }, { -78712, 10, -4 }, { -65954, 10, -4 }, { 38943, 10, -4 }, { 32609, 10, -4 }, { -36657, 10, -4 }, { -38156, 10, -4 }, { 54459, 10, -4 }, { 41479, 10, -4 }, { 32689, 10, -4 }, { 35133, 10, -4 }, { -82081, 10, -4 }, { -9027, 10, -3 }, { -77369, 10, -4 }, { -17266, 10, -4 }, { 7558, 10, -3 }, { 77858, 10, -4 }, { -4754, 10, -4 }, { -988, 10, -3 }, { 62104, 10, -4 }, { 64346, 10, -4 }, { 78402, 10, -4 }, { -28932, 10, -4 }, { -31948, 10, -4 }, { -26911, 10, -4 } }, y { { 9997, 10, -4 }, { 16761, 10, -4 }, { 21834, 10, -4 }, { -32575, 10, -4 }, { 2092, 10, -4 }, { -38202, 10, -4 }, { 9764, 10, -4 }, { 16864, 10, -4 }, { 3731, 10, -4 }, { -6058, 10, -4 }, { 8268, 10, -4 }, { 8264, 10, -4 }, { 18355, 10, -4 }, { 1834, 10, -3 }, { -10398, 10, -4 }, { -1818, 10, -3 }, { 136, 10, -4 }, { 3406, 10, -4 }, { -9746, 10, -4 }, { 12009, 10, -4 }, { -15587, 10, -4 }, { -5574, 10, -4 }, { 26508, 10, -4 }, { 488, 10, -3 }, { 868, 10, -3 }, { -29551, 10, -4 }, { 27706, 10, -4 }, { -46289, 10, -4 }, { 42153, 10, -4 }, { -47589, 10, -4 }, { -1917, 10, -4 }, { 10018, 10, -4 }, { 10065, 10, -4 }, { -1946, 10, -4 }, { 28551, 10, -4 }, { 16578, 10, -4 }, { 16551, 10, -4 }, { 28539, 10, -4 }, { -20969, 10, -4 }, { -27392, 10, -4 }, { -315, 10, -4 }, { -9983, 10, -4 }, { -14866, 10, -4 }, { -8408, 10, -4 }, { 16838, 10, -4 }, { 19784, 10, -4 }, { 25068, 10, -4 }, { 25059, 10, -4 }, { 36869, 10, -4 }, { -15394, 10, -4 }, { 22211, 10, -4 }, { 27215, 10, -4 }, { -52445, 10, -4 }, { -4957, 10, -3 }, { 42817, 10, -4 }, { 47738, 10, -4 }, { 46958, 10, -4 }, { -57961, 10, -4 }, { -41306, 10, -4 }, { -44171, 10, -4 } }, z { { -88, 10, -3 }, { -6361, 10, -4 }, { -908, 10, -4 }, { 682, 10, -4 }, { 3466, 10, -4 }, { -6636, 10, -4 }, { -5737, 10, -4 }, { 7312, 10, -4 }, { 614, 10, -3 }, { -6033, 10, -4 }, { 8768, 10, -4 }, { -1257, 10, -3 }, { 14142, 10, -4 }, { -7197, 10, -4 }, { 1721, 10, -4 }, { 4095, 10, -4 }, { -10857, 10, -4 }, { 2235, 10, -4 }, { 11939, 10, -4 }, { 5341, 10, -4 }, { -1383, 10, -4 }, { -3041, 10, -4 }, { 12425, 10, -4 }, { -7528, 10, -4 }, { 2917, 10, -4 }, { -2746, 10, -4 }, { -432, 10, -3 }, { -443, 10, -4 }, { -8273, 10, -4 }, { 3731, 10, -4 }, { 11312, 10, -4 }, { 13941, 10, -4 }, { -23317, 10, -4 }, { -11389, 10, -4 }, { 12954, 10, -4 }, { 2489, 10, -3 }, { -12233, 10, -4 }, { -9755, 10, -4 }, { -5612, 10, -4 }, { 965, 10, -3 }, { -21819, 10, -4 }, { -7072, 10, -4 }, { 12227, 10, -4 }, { 22316, 10, -4 }, { 15101, 10, -4 }, { -2265, 10, -4 }, { 23175, 10, -4 }, { 7622, 10, -4 }, { 10754, 10, -4 }, { -7348, 10, -4 }, { -12698, 10, -4 }, { 4326, 10, -4 }, { 6065, 10, -4 }, { -10827, 10, -4 }, { -16793, 10, -4 }, { -55, 10, -4 }, { -10951, 10, -4 }, { 2968, 10, -4 }, { -256, 10, -3 }, { 14044, 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 "0010E51600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594103, 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 { 45733, 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 { "10 15 17821447954176544865", "10050765 1 18336261345286556058", "10670039 82 14620516680124342329", "10906281 52 18342176673944239286", "12236239 1 17632004248948158087", "12539765 74 18131357401377739164", "13165054 301 17911260612424826008", "13540713 5 18190438632769310562", "13726171 33 18264770033900960168", "14251764 75 18409167736061013032", "14347332 77 9295020071754706746", "14790565 3 18411136892672690436", "15064981 194 18120952839315126596", "15183329 4 14692573199634591780", "15338160 23 18190744334859608382", "15475509 35 16082202984203597786", "1577012 14 17774996852885086989", "15927050 60 18412257333370807583", "16126227 98 18411138081972352049", "18393751 57 18260548905418715171", "20511986 3 17630868423577966849", "20691028 202 18340766039471327728", "21521721 280 18408604742736146561", "21781055 127 17988642953178129026", "22224240 67 18335137579550314707", "23559900 14 18343013395011583226", "23569914 152 7951647536916552857", "3178227 256 18263922129815677594", "397830 11 17313394469020605153", "4073 2 18410578358504558987", "4403749 210 18334575789512597531", "5758199 1 18343299254226464289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57196, 10, -2 }, { 2045, 10, -2 }, { 534, 10, -2 }, { 107, 10, -2 }, { 619, 10, -2 }, { 606, 10, -2 }, { 9, 10, -2 }, { -2906, 10, -2 }, { 266, 10, -2 }, { -114, 10, -2 }, { -27, 10, -2 }, { 124, 10, -2 }, { -43, 10, -2 }, { -216, 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 { 117051, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 11, 27, 32, 43, 19, 30, 9, 16, 10, 24, 21, 37, 8, 28, 34, 41, 20, 14, 4, 22, 18, 40, 38, 17, 33, 31, 42, 3, 35, 29, 23, 25, 2, 5, 15, 36, 7, 13, 26, 6, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.08", "10 -0.49", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 -0.18", "16 0.18", "17 0.33", "18 -0.14", "19 0.3", "2 -0.57", "20 0.48", "21 -0.09", "22 0.1", "23 0.27", "24 0.57", "25 0.78", "26 0.81", "27 0.28", "28 0.28", "3 -0.43", "4 -0.43", "5 -0.57", "50 0.37", "6 -0.57", "7 -0.81", "8 -0.81", "9 -0.66" } }, { 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 { 12, 10, 0 } }, { 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 { "9", "1 10 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "5 1 15 18 21 22 rings", "6 7 8 11 12 13 14 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 30, 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 4 } }