PC-Compounds ::= { { id { id cid 1158 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24 }, aid2 { 6, 8, 9, 10, 8, 12, 13, 14, 19, 20, 17, 32, 18, 33, 21, 22, 37, 25, 38, 39, 20, 22, 23, 22, 25, 35, 18, 19, 26, 20, 27, 21, 28, 29, 30, 31, 24, 34, 25, 36 }, order { single, single, single, double, single, single, single, double, 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, double, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 18, bottom 19, below 26, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 15, bottom 18, below 29, 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 }, conformers { { x { { -38881, 10, -4 }, { -54223, 10, -4 }, { 11281, 10, -4 }, { -9355, 10, -4 }, { 15735, 10, -4 }, { -24562, 10, -4 }, { 44537, 10, -4 }, { -49447, 10, -4 }, { -38269, 10, -4 }, { -4238, 10, -3 }, { 68432, 10, -4 }, { -66065, 10, -4 }, { -62083, 10, -4 }, { -43232, 10, -4 }, { 32833, 10, -4 }, { 5642, 10, -3 }, { -1461, 10, -4 }, { 13141, 10, -4 }, { -831, 10, -4 }, { 20014, 10, -4 }, { -12681, 10, -4 }, { 44523, 10, -4 }, { 33688, 10, -4 }, { 45102, 10, -4 }, { 57765, 10, -4 }, { -5515, 10, -4 }, { 16082, 10, -4 }, { -153, 10, -4 }, { 21373, 10, -4 }, { -11626, 10, -4 }, { -13302, 10, -4 }, { -8445, 10, -4 }, { 13054, 10, -4 }, { 24422, 10, -4 }, { 64944, 10, -4 }, { 45375, 10, -4 }, { -33635, 10, -4 }, { -70105, 10, -4 }, { -65317, 10, -4 } }, y { { 13281, 10, -4 }, { -734, 10, -3 }, { 8481, 10, -4 }, { -1548, 10, -3 }, { -2675, 10, -3 }, { 7609, 10, -4 }, { -146, 10, -2 }, { 7716, 10, -4 }, { 2913, 10, -3 }, { 9956, 10, -4 }, { 10193, 10, -4 }, { -508, 10, -3 }, { -11883, 10, -4 }, { -16545, 10, -4 }, { 278, 10, -4 }, { -2239, 10, -4 }, { -10297, 10, -4 }, { -13917, 10, -4 }, { 4854, 10, -4 }, { -2956, 10, -4 }, { 11621, 10, -4 }, { -6142, 10, -4 }, { 9702, 10, -4 }, { 13318, 10, -4 }, { 7089, 10, -4 }, { -13911, 10, -4 }, { -14059, 10, -4 }, { 8237, 10, -4 }, { -587, 10, -3 }, { 22509, 10, -4 }, { 8945, 10, -4 }, { -2516, 10, -3 }, { -26748, 10, -4 }, { 14205, 10, -4 }, { -6725, 10, -4 }, { 20661, 10, -4 }, { 35064, 10, -4 }, { -129, 10, -2 }, { -21117, 10, -4 } }, z { { 6263, 10, -4 }, { -8046, 10, -4 }, { 811, 10, -3 }, { -8672, 10, -4 }, { 5722, 10, -4 }, { 1317, 10, -4 }, { 16277, 10, -4 }, { -4635, 10, -4 }, { 3077, 10, -4 }, { 2048, 10, -3 }, { -14364, 10, -4 }, { -1881, 10, -3 }, { 5327, 10, -4 }, { -12465, 10, -4 }, { 2583, 10, -4 }, { 1017, 10, -4 }, { 1858, 10, -4 }, { 316, 10, -4 }, { 1299, 10, -4 }, { 8341, 10, -4 }, { 7946, 10, -4 }, { 7307, 10, -4 }, { -7602, 10, -4 }, { -135, 10, -2 }, { -9148, 10, -4 }, { 11387, 10, -4 }, { -10244, 10, -4 }, { -9124, 10, -4 }, { 18823, 10, -4 }, { 739, 10, -3 }, { 18554, 10, -4 }, { -8496, 10, -4 }, { 15068, 10, -4 }, { -10967, 10, -4 }, { 4254, 10, -4 }, { -21457, 10, -4 }, { 9365, 10, -4 }, { -23139, 10, -4 }, { 6029, 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 "0000048600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 37153, 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 { 81255, 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 { "10090160 65 18114466682034186690", "10366900 7 18411980273872580873", "10670039 82 18272653437076029525", "10912923 1 18335701594154823272", "11089746 13 13479132427862321389", "11315621 246 17988641939117486751", "11488393 25 16843906169208869222", "12236239 1 18408605842648590304", "12954195 1 17704081693760574951", "13583140 156 16660369211599916881", "13631057 29 18271804670693687723", "14251757 5 18200028598444828511", "14251764 30 15410895167278829381", "14528608 73 18408605863960117316", "14767858 380 18410574011090203213", "15183329 4 18272089413438598862", "16079462 125 15430032175523546732", "17980427 23 17968109585945374141", "19377110 9 18410581652190379513", "21033648 29 14707209962959111372", "21054139 6 18412539924911602455", "21150785 3 18261395589069154196", "21267235 1 18059855125880073903", "21315759 148 15339117966118150447", "2303208 19 15985106309896173692", "23081809 10 18335140851988756248", "23402539 116 18040433253117351713", "25147074 1 18340484461103645987", "34797466 226 16773512265439331800", "4325135 7 18411140233956299725", "59755656 215 17489871544134445023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44179, 10, -2 }, { 1666, 10, -2 }, { 203, 10, -2 }, { 141, 10, -2 }, { 397, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { -144, 10, -2 }, { -558, 10, -2 }, { 102, 10, -2 }, { 17, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { -268, 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 { 888162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2602, 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, 126, 241, 418, 47, 174, 161, 137, 329, 12, 91, 145, 326, 400, 22, 93, 64, 303, 478, 308, 77, 417, 405, 456, 490, 79, 52, 501, 163, 42, 160, 106, 273, 59, 201, 306, 2, 6, 462, 127, 385, 25, 242, 92, 151, 209, 411, 533, 65, 318, 404, 73, 234, 328, 164, 291, 99, 61, 36, 14, 395, 3, 17, 392, 537, 139, 382, 49, 85, 128, 44, 389, 196, 192, 23, 13, 68, 365, 256, 104, 468, 425, 83, 194, 446, 231, 220, 313, 141, 131, 210, 40, 243, 113, 248, 410, 217, 5, 167, 204, 86, 35, 10, 80, 4, 112, 224, 88, 62, 97, 197, 488, 56, 9, 287, 115, 28, 72, 8, 269, 155, 388, 276, 429, 406, 460, 16, 124, 415, 11, 215, 279, 136, 19, 221, 452, 516, 78, 50, 448, 322, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.51", "10 -0.7", "11 -0.57", "12 -0.77", "13 -0.77", "14 -0.7", "15 -0.47", "16 -0.49", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "20 0.58", "21 0.28", "22 0.69", "23 -0.04", "24 -0.14", "25 0.62", "3 -0.56", "32 0.4", "33 0.4", "34 0.15", "35 0.37", "36 0.15", "37 0.5", "38 0.5", "39 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.57", "8 -0.54", "9 -0.77" } }, { 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 { 7, 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 9 acceptor", "4 2 12 13 14 anion", "5 3 17 18 19 20 rings", "6 15 16 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }