PC-Compounds ::= { { id { id cid 3202857 }, 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 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 32, 23, 12, 17, 7, 12, 42, 13, 16, 17, 8, 9, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 40, 41, 13, 14, 43, 15, 18, 20, 21, 23, 24, 19, 22, 44, 26, 45, 46, 25, 47, 48, 49, 50, 25, 51, 27, 28, 52, 53, 30, 29, 54, 29, 55, 56, 31, 57, 32, 58, 59 }, order { 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, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 6, top 12, bottom 14, below 43, parity any, type tetrahedral } }, 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 }, conformers { { x { { 43778, 10, -4 }, { 1797, 10, -3 }, { -3863, 10, -4 }, { 30407, 10, -4 }, { -16857, 10, -4 }, { 7354, 10, -4 }, { -22498, 10, -4 }, { -35827, 10, -4 }, { -26243, 10, -4 }, { -46028, 10, -4 }, { -40053, 10, -4 }, { -7928, 10, -4 }, { -3193, 10, -4 }, { -14535, 10, -4 }, { -14287, 10, -4 }, { 3838, 10, -4 }, { 2108, 10, -3 }, { -25363, 10, -4 }, { 2372, 10, -3 }, { -24866, 10, -4 }, { -2808, 10, -4 }, { -35942, 10, -4 }, { 9387, 10, -4 }, { -5069, 10, -4 }, { -35693, 10, -4 }, { 38429, 10, -4 }, { 6026, 10, -4 }, { -8429, 10, -4 }, { -2882, 10, -4 }, { 48864, 10, -4 }, { 61414, 10, -4 }, { 60095, 10, -4 }, { -15265, 10, -4 }, { -38187, 10, -4 }, { -3599, 10, -3 }, { -18992, 10, -4 }, { -27011, 10, -4 }, { -47556, 10, -4 }, { -5575, 10, -3 }, { -46351, 10, -4 }, { -39203, 10, -4 }, { -19822, 10, -4 }, { 585, 10, -4 }, { -26261, 10, -4 }, { 17913, 10, -4 }, { 20659, 10, -4 }, { -2484, 10, -3 }, { -2554, 10, -4 }, { -3601, 10, -4 }, { 6702, 10, -4 }, { -44413, 10, -4 }, { -9281, 10, -4 }, { -4394, 10, -3 }, { 10352, 10, -4 }, { -15283, 10, -4 }, { -548, 10, -3 }, { 47613, 10, -4 }, { 70926, 10, -4 }, { 67933, 10, -4 } }, y { { 29156, 10, -4 }, { -30334, 10, -4 }, { 11699, 10, -4 }, { -8371, 10, -4 }, { 21259, 10, -4 }, { -5902, 10, -4 }, { 31966, 10, -4 }, { 27975, 10, -4 }, { 43965, 10, -4 }, { 30056, 10, -4 }, { 40633, 10, -4 }, { 11922, 10, -4 }, { 2054, 10, -4 }, { -6466, 10, -4 }, { -11598, 10, -4 }, { -18701, 10, -4 }, { -1892, 10, -4 }, { -9175, 10, -4 }, { 11821, 10, -4 }, { -19439, 10, -4 }, { -8825, 10, -4 }, { -17018, 10, -4 }, { -30547, 10, -4 }, { -1905, 10, -3 }, { -22149, 10, -4 }, { 15154, 10, -4 }, { -4274, 10, -3 }, { -31243, 10, -4 }, { -43088, 10, -4 }, { 8271, 10, -4 }, { 14574, 10, -4 }, { 26035, 10, -4 }, { 34765, 10, -4 }, { 34712, 10, -4 }, { 17722, 10, -4 }, { 46054, 10, -4 }, { 52919, 10, -4 }, { 20716, 10, -4 }, { 33131, 10, -4 }, { 49573, 10, -4 }, { 36619, 10, -4 }, { 20407, 10, -4 }, { 8233, 10, -4 }, { -5143, 10, -4 }, { 19417, 10, -4 }, { 11666, 10, -4 }, { -23504, 10, -4 }, { 1766, 10, -4 }, { -14573, 10, -4 }, { -11654, 10, -4 }, { -19061, 10, -4 }, { -10151, 10, -4 }, { -28237, 10, -4 }, { -51959, 10, -4 }, { -31511, 10, -4 }, { -52579, 10, -4 }, { -832, 10, -4 }, { 10895, 10, -4 }, { 32724, 10, -4 } }, z { { 4217, 10, -4 }, { -7132, 10, -4 }, { 18297, 10, -4 }, { 6737, 10, -4 }, { 1577, 10, -4 }, { 1877, 10, -4 }, { 9419, 10, -4 }, { 15621, 10, -4 }, { 8, 10, -2 }, { 4463, 10, -4 }, { -4821, 10, -4 }, { 6695, 10, -4 }, { -391, 10, -3 }, { -9118, 10, -4 }, { -22086, 10, -4 }, { 8012, 10, -4 }, { 191, 10, -3 }, { -751, 10, -4 }, { -4277, 10, -4 }, { -26686, 10, -4 }, { -31231, 10, -4 }, { -5352, 10, -4 }, { 3166, 10, -4 }, { 18741, 10, -4 }, { -18319, 10, -4 }, { -4063, 10, -4 }, { 9051, 10, -4 }, { 24623, 10, -4 }, { 19778, 10, -4 }, { -9852, 10, -4 }, { -7456, 10, -4 }, { 72, 10, -4 }, { 17153, 10, -4 }, { 23951, 10, -4 }, { 19447, 10, -4 }, { -713, 10, -3 }, { 7092, 10, -4 }, { -1071, 10, -4 }, { 8442, 10, -4 }, { -5359, 10, -4 }, { -14984, 10, -4 }, { -8105, 10, -4 }, { -1209, 10, -3 }, { 9278, 10, -4 }, { 104, 10, -3 }, { -14796, 10, -4 }, { -36765, 10, -4 }, { -33988, 10, -4 }, { -40527, 10, -4 }, { -26611, 10, -4 }, { 113, 10, -3 }, { 23213, 10, -4 }, { -21907, 10, -4 }, { 5281, 10, -4 }, { 33045, 10, -4 }, { 24373, 10, -4 }, { -1558, 10, -3 }, { -11078, 10, -4 }, { 3332, 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 "0030DF2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1028342, 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 { 35523, 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 { "10032420 55 18269823350070555041", "10871710 139 18341331188378977957", "11115154 58 17913193550283268567", "11421498 54 18340189878598982327", "11582403 64 18052565208325012783", "12058002 1 18189353405321475486", "12293681 160 18193533770315890685", "12293681 4 18122347040683935630", "12788726 201 18268419295222640544", "13140716 1 18262798446053462944", "13149001 5 17470985443341462567", "133893 2 17533754062658503594", "13583140 156 17683819709233127889", "140371 6 18119251915990310476", "15219462 58 18264508307168325070", "15684973 49 18270095990980266898", "16114785 44 18340495572247331585", "17980427 26 18043809771226033367", "19319366 153 18337952268776702281", "21033650 10 18200052727940167508", "21304303 282 18337099146590627364", "21756936 100 18408611379067429648", "229495 10 16740587106183104439", "23419403 2 14522169680797513067", "23558518 356 18408329886530781806", "283562 15 18337947999742564485", "3380486 145 17476644651554774146", "3552219 110 16593965469914373352", "394222 165 18051980216525770657", "508706 21 18267590285563825584", "6669772 16 18193572081187066640", "7288768 16 18040722458549593537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63342, 10, -2 }, { 921, 10, -2 }, { 634, 10, -2 }, { 226, 10, -2 }, { 1562, 10, -2 }, { 113, 10, -2 }, { -92, 10, -2 }, { 1063, 10, -2 }, { -231, 10, -2 }, { -562, 10, -2 }, { 307, 10, -2 }, { -181, 10, -2 }, { -208, 10, -2 }, { -161, 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 { 135522, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3522, 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, 114, 125, 55, 53, 44, 60, 133, 99, 67, 68, 11, 66, 81, 58, 91, 75, 79, 129, 78, 38, 19, 47, 135, 108, 57, 136, 74, 138, 32, 100, 96, 89, 7, 20, 52, 22, 65, 42, 140, 92, 102, 109, 116, 143, 128, 90, 119, 37, 64, 142, 2, 112, 29, 93, 106, 31, 144, 113, 146, 12, 61, 105, 101, 17, 137, 45, 46, 110, 76, 6, 86, 83, 73, 40, 56, 77, 35, 107, 33, 132, 71, 115, 117, 111, 50, 15, 122, 134, 82, 98, 54, 8, 63, 39, 80, 120, 95, 126, 118, 145, 97, 24, 70, 62, 48, 121, 30, 87, 131, 21, 26, 123, 28, 51, 94, 3, 23, 127, 41, 85, 72, 130, 103, 139, 10, 4, 88, 104, 36, 84, 14, 25, 16, 13, 43, 5, 124, 9, 27, 59, 141, 69, 49, 18, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "12 0.57", "13 0.5", "14 -0.14", "15 -0.14", "16 0.12", "17 0.57", "18 -0.15", "19 0.24", "2 -0.19", "20 -0.15", "21 0.14", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.11", "4 -0.57", "42 0.37", "44 0.15", "47 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "7 0.3" } }, { 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 { 1, 10, 1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 26 30 31 32 rings", "5 7 8 9 10 11 rings", "6 14 15 18 20 22 25 rings", "6 16 23 24 27 28 29 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }