PC-Compounds ::= { { id { id cid 58169057 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 15, 23, 26, 9, 10, 17, 6, 9, 6, 11, 12, 10, 8, 13, 14, 15, 27, 28, 18, 29, 13, 30, 14, 31, 32, 33, 16, 21, 22, 19, 34, 20, 35, 20, 36, 37, 23, 38, 24, 39, 25, 25, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2394, 10, -3 }, { 73648, 10, -4 }, { -55582, 10, -4 }, { -44679, 10, -4 }, { -21941, 10, -4 }, { -35956, 10, -4 }, { 5397, 10, -4 }, { 20014, 10, -4 }, { -5646, 10, -3 }, { -42418, 10, -4 }, { -15218, 10, -4 }, { -14993, 10, -4 }, { -1549, 10, -4 }, { -1324, 10, -4 }, { 28789, 10, -4 }, { 43639, 10, -4 }, { -66504, 10, -4 }, { -69367, 10, -4 }, { -78628, 10, -4 }, { -79978, 10, -4 }, { 51804, 10, -4 }, { 49345, 10, -4 }, { 65676, 10, -4 }, { 63218, 10, -4 }, { 71384, 10, -4 }, { 87745, 10, -4 }, { 22396, 10, -4 }, { 22486, 10, -4 }, { -39045, 10, -4 }, { -20417, 10, -4 }, { -1994, 10, -3 }, { 3581, 10, -4 }, { 3974, 10, -4 }, { -64793, 10, -4 }, { -70495, 10, -4 }, { -87439, 10, -4 }, { -89874, 10, -4 }, { 47535, 10, -4 }, { 43382, 10, -4 }, { 67658, 10, -4 }, { 82073, 10, -4 }, { 92538, 10, -4 }, { 9083, 10, -3 }, { 91209, 10, -4 } }, y { { 10209, 10, -4 }, { 18219, 10, -4 }, { 7504, 10, -4 }, { -819, 10, -3 }, { -412, 10, -3 }, { -138, 10, -3 }, { -9486, 10, -4 }, { -12349, 10, -4 }, { -2729, 10, -4 }, { 8342, 10, -4 }, { -9097, 10, -4 }, { -1824, 10, -4 }, { -11781, 10, -4 }, { -4507, 10, -4 }, { -456, 10, -4 }, { -1793, 10, -4 }, { 1501, 10, -3 }, { -5465, 10, -4 }, { 12367, 10, -4 }, { 1759, 10, -4 }, { 8971, 10, -4 }, { -1381, 10, -3 }, { 7719, 10, -4 }, { -15061, 10, -4 }, { -4297, 10, -4 }, { 16246, 10, -4 }, { -20747, 10, -4 }, { -15403, 10, -4 }, { 15647, 10, -4 }, { -10924, 10, -4 }, { 1932, 10, -4 }, { -15628, 10, -4 }, { -2679, 10, -4 }, { 22766, 10, -4 }, { -13351, 10, -4 }, { 17915, 10, -4 }, { -176, 10, -4 }, { 18412, 10, -4 }, { -22442, 10, -4 }, { -24423, 10, -4 }, { -5957, 10, -4 }, { 25601, 10, -4 }, { 1431, 10, -3 }, { 8472, 10, -4 } }, z { { 4124, 10, -4 }, { 5752, 10, -4 }, { -4028, 10, -4 }, { 7596, 10, -4 }, { -1236, 10, -4 }, { -513, 10, -4 }, { -2665, 10, -4 }, { -343, 10, -3 }, { 5373, 10, -4 }, { -7776, 10, -4 }, { 9926, 10, -4 }, { -13112, 10, -4 }, { 9212, 10, -4 }, { -13828, 10, -4 }, { 405, 10, -4 }, { -373, 10, -4 }, { -8289, 10, -4 }, { 10782, 10, -4 }, { -3156, 10, -4 }, { 67, 10, -2 }, { 3094, 10, -4 }, { -457, 10, -3 }, { 2367, 10, -4 }, { -5297, 10, -4 }, { -1831, 10, -4 }, { 4773, 10, -4 }, { 3213, 10, -4 }, { -1367, 10, -3 }, { -15015, 10, -4 }, { 193, 10, -2 }, { -22035, 10, -4 }, { 17987, 10, -4 }, { -2314, 10, -3 }, { -15654, 10, -4 }, { 18137, 10, -4 }, { -614, 10, -3 }, { 10697, 10, -4 }, { 6387, 10, -4 }, { -734, 10, -3 }, { -856, 10, -3 }, { -2626, 10, -4 }, { 7839, 10, -4 }, { -5556, 10, -4 }, { 11668, 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 "037796E100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771016, 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 { 35638, 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 18260265261425452216", "10050765 1 14475521998314872847", "10299344 5 15482671260744387551", "106641 1 17240485831607648913", "11181472 205 17131002974783902656", "11315181 36 18060702793526215203", "12236239 1 17418374701469677110", "125118 31 18260270741735728652", "12516196 113 16298387954806617991", "13533116 47 15625948582516565958", "13540713 5 15938403565711870095", "13668630 136 9799692605905436476", "13673619 4 8214146252728501430", "14251764 18 16370725928752282435", "14251764 46 17022905648782544163", "14933364 13 18408887325772026471", "15183329 4 16128657452859723144", "15301273 46 18040152890083334279", "15419008 47 18333728001096377253", "15461852 350 16415474982946312493", "15510794 2 18334861615101684090", "15716309 27 11963394046283507163", "1577012 14 17918266571926354158", "15849732 13 18411420613415721700", "17093844 174 17822012000469733145", "18006028 8 11963391847287021799", "18335252 114 17917704695329907280", "20157964 124 18130791140447728038", "2026 5 9655039744698661004", "20281389 69 18335701628540817972", "20771845 140 15647042786405226872", "21033648 29 18338786940584983424", "21130935 74 17895192143586321643", "21150785 3 16415478255009700013", "22224240 67 17676205779614444107", "22956985 138 14130994260900589296", "23035841 295 14634870855363080683", "23569943 247 11310686539461581412", "23576562 1 15912466052226728977", "246663 6 10665224843982133176", "249057 3 15051726512853397945", "335352 9 15554443003297136209", "4073 2 18334861653397934082", "4325135 7 14836406921471280329", "44280117 145 18340487885353240607", "5104073 3 16733809879870821592", "5385378 56 17313378985979891274", "5758199 1 17530685398640683923", "58902169 19 16917060088341070188", "59682541 35 18114467833649677635", "636775 72 18336263432793941781", "67123 10 18343864433589594071", "9953998 17 18040435512370181371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 2729, 10, -2 }, { 15, 10, -1 }, { 103, 10, -2 }, { 494, 10, -2 }, { 28, 10, -2 }, { -9, 10, -2 }, { 1142, 10, -2 }, { 37, 10, -1 }, { 168, 10, -2 }, { 4, 10, -2 }, { -72, 10, -2 }, { -8, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1137849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 110, 77, 68, 150, 83, 139, 111, 103, 128, 50, 142, 19, 113, 35, 20, 33, 53, 59, 145, 71, 32, 109, 132, 23, 125, 89, 117, 69, 17, 10, 122, 84, 105, 72, 108, 102, 63, 28, 4, 143, 121, 131, 8, 22, 152, 140, 100, 80, 64, 141, 147, 1, 106, 58, 126, 133, 134, 56, 136, 138, 13, 149, 51, 5, 124, 123, 112, 137, 14, 76, 29, 90, 144, 62, 79, 7, 65, 116, 3, 148, 24, 6, 26, 45, 146, 88, 78, 30, 70, 61, 120, 86, 75, 16, 96, 81, 48, 114, 135, 151, 38, 9, 25, 87, 12, 55, 43, 54, 27, 15, 40, 119, 37, 92, 11, 101, 107, 115, 49, 91, 130, 21, 31, 66, 57, 18, 73, 98, 60, 95, 52, 99, 47, 85, 44, 74, 41, 39, 97, 42, 67, 46, 36, 118, 34, 94, 129, 127, 82, 104, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.3", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.42", "16 0.09", "17 -0.18", "18 -0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.05", "6 0.17", "7 -0.14", "8 0.2", "9 0.14" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "3 3 4 9 cation", "5 3 4 6 9 10 rings", "6 16 21 22 23 24 25 rings", "6 3 9 17 18 19 20 rings", "6 5 7 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 2 } } }