PC-Compounds ::= { { id { id cid 44330511 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { p, f, f, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 37, 39, 39, 39 }, aid2 { 7, 8, 9, 38, 38, 38, 27, 28, 34, 78, 79, 21, 22, 27, 23, 28, 66, 29, 34, 70, 14, 15, 16, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 19, 47, 48, 19, 49, 50, 51, 52, 21, 53, 54, 55, 56, 24, 57, 58, 25, 27, 59, 26, 60, 61, 26, 62, 63, 64, 65, 29, 30, 67, 31, 68, 69, 32, 33, 36, 71, 37, 72, 39, 36, 37, 38, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, double, 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, 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, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 11, top 25, bottom 27, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 12, top 30, bottom 28, below 67, parity counterclockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 21105, 10, -4 }, { 17072, 10, -4 }, { 26696, 10, -4 }, { -2267, 10, -4 }, { -41339, 10, -4 }, { -63408, 10, -4 }, { 3627, 10, -3 }, { 23093, 10, -4 }, { 11943, 10, -4 }, { 253, 10, -3 }, { -26904, 10, -4 }, { -566, 10, -2 }, { 49467, 10, -4 }, { 64085, 10, -4 }, { 47673, 10, -4 }, { 40196, 10, -4 }, { 73606, 10, -4 }, { 57222, 10, -4 }, { 71734, 10, -4 }, { 25846, 10, -4 }, { 16233, 10, -4 }, { -1521, 10, -4 }, { -20346, 10, -4 }, { -11206, 10, -4 }, { -2773, 10, -3 }, { -25628, 10, -4 }, { -5916, 10, -4 }, { -36935, 10, -4 }, { -42416, 10, -4 }, { -35283, 10, -4 }, { -21916, 10, -4 }, { -10369, 10, -4 }, { -21106, 10, -4 }, { -65918, 10, -4 }, { 2795, 10, -4 }, { 1986, 10, -4 }, { -875, 10, -3 }, { 16002, 10, -4 }, { -79993, 10, -4 }, { 46944, 10, -4 }, { 66801, 10, -4 }, { 65363, 10, -4 }, { 37414, 10, -4 }, { 49444, 10, -4 }, { 40437, 10, -4 }, { 43646, 10, -4 }, { 83962, 10, -4 }, { 71882, 10, -4 }, { 54543, 10, -4 }, { 56103, 10, -4 }, { 78222, 10, -4 }, { 74846, 10, -4 }, { 2565, 10, -3 }, { 22222, 10, -4 }, { 19422, 10, -4 }, { 16353, 10, -4 }, { -5901, 10, -4 }, { 7444, 10, -4 }, { -20401, 10, -4 }, { -1103, 10, -3 }, { -793, 10, -3 }, { -2476, 10, -3 }, { -38527, 10, -4 }, { -319, 10, -2 }, { -29234, 10, -4 }, { -24178, 10, -4 }, { -41091, 10, -4 }, { -33959, 10, -4 }, { -41553, 10, -4 }, { -59796, 10, -4 }, { -10841, 10, -4 }, { -30035, 10, -4 }, { 10897, 10, -4 }, { -826, 10, -3 }, { -8179, 10, -3 }, { -8708, 10, -3 }, { -81547, 10, -4 }, { 41098, 10, -4 }, { 25557, 10, -4 } }, y { { -29523, 10, -4 }, { -48265, 10, -4 }, { -30902, 10, -4 }, { 8376, 10, -4 }, { 14858, 10, -4 }, { -1503, 10, -4 }, { -34982, 10, -4 }, { -13555, 10, -4 }, { -33633, 10, -4 }, { 30769, 10, -4 }, { 9466, 10, -4 }, { -6715, 10, -4 }, { 18323, 10, -4 }, { 21695, 10, -4 }, { 3224, 10, -4 }, { 23393, 10, -4 }, { 16258, 10, -4 }, { -2184, 10, -4 }, { 1264, 10, -4 }, { 25011, 10, -4 }, { 29492, 10, -4 }, { 44056, 10, -4 }, { 22297, 10, -4 }, { 50812, 10, -4 }, { 31128, 10, -4 }, { 46075, 10, -4 }, { 19644, 10, -4 }, { 6791, 10, -4 }, { -736, 10, -3 }, { -16868, 10, -4 }, { -21553, 10, -4 }, { -14281, 10, -4 }, { -33149, 10, -4 }, { -3827, 10, -4 }, { -30202, 10, -4 }, { -18604, 10, -4 }, { -37473, 10, -4 }, { -34806, 10, -4 }, { -3547, 10, -4 }, { 23432, 10, -4 }, { 17503, 10, -4 }, { 32562, 10, -4 }, { 9, 10, -2 }, { -2093, 10, -4 }, { 16651, 10, -4 }, { 33186, 10, -4 }, { 18302, 10, -4 }, { 21512, 10, -4 }, { 1995, 10, -4 }, { -1306, 10, -3 }, { -2165, 10, -4 }, { -4099, 10, -4 }, { 32305, 10, -4 }, { 15564, 10, -4 }, { 3899, 10, -3 }, { 2206, 10, -3 }, { 43172, 10, -4 }, { 50271, 10, -4 }, { 26772, 10, -4 }, { 61613, 10, -4 }, { 49356, 10, -4 }, { 28567, 10, -4 }, { 2923, 10, -3 }, { 51624, 10, -4 }, { 48719, 10, -4 }, { 2195, 10, -4 }, { -1074, 10, -3 }, { -12173, 10, -4 }, { -25698, 10, -4 }, { -7739, 10, -4 }, { -5256, 10, -4 }, { -3888, 10, -3 }, { -12824, 10, -4 }, { -46501, 10, -4 }, { -12157, 10, -4 }, { -392, 10, -3 }, { 5678, 10, -4 }, { -33543, 10, -4 }, { -8252, 10, -4 } }, z { { 19121, 10, -4 }, { 4523, 10, -4 }, { -44, 10, -2 }, { 9292, 10, -4 }, { -16957, 10, -4 }, { 11856, 10, -4 }, { 20469, 10, -4 }, { 17518, 10, -4 }, { 30266, 10, -4 }, { 5828, 10, -4 }, { 421, 10, -4 }, { -9793, 10, -4 }, { -6292, 10, -4 }, { -3062, 10, -4 }, { -8364, 10, -4 }, { 4738, 10, -4 }, { -1369, 10, -3 }, { -18983, 10, -4 }, { -15783, 10, -4 }, { -328, 10, -4 }, { 10631, 10, -4 }, { 1206, 10, -4 }, { 1512, 10, -4 }, { 10851, 10, -4 }, { 11579, 10, -4 }, { 9231, 10, -4 }, { 583, 10, -3 }, { -8796, 10, -4 }, { -7326, 10, -4 }, { -17008, 10, -4 }, { -11798, 10, -4 }, { -14691, 10, -4 }, { -4087, 10, -4 }, { 6, 10, -3 }, { -2166, 10, -4 }, { -9875, 10, -4 }, { 729, 10, -4 }, { 3008, 10, -4 }, { -5269, 10, -4 }, { -15689, 10, -4 }, { 6712, 10, -4 }, { -2328, 10, -4 }, { -11417, 10, -4 }, { 1074, 10, -4 }, { 13389, 10, -4 }, { 8293, 10, -4 }, { -10747, 10, -4 }, { -23164, 10, -4 }, { -28766, 10, -4 }, { -19742, 10, -4 }, { -23921, 10, -4 }, { -6735, 10, -4 }, { -8524, 10, -4 }, { -4536, 10, -4 }, { 15079, 10, -4 }, { 18699, 10, -4 }, { -8794, 10, -4 }, { 107, 10, -4 }, { -8481, 10, -4 }, { 8946, 10, -4 }, { 21216, 10, -4 }, { 21832, 10, -4 }, { 10956, 10, -4 }, { 16316, 10, -4 }, { -79, 10, -3 }, { 6975, 10, -4 }, { 303, 10, -3 }, { -26849, 10, -4 }, { -18857, 10, -4 }, { -19386, 10, -4 }, { -20726, 10, -4 }, { -1737, 10, -4 }, { -12176, 10, -4 }, { 6759, 10, -4 }, { -11771, 10, -4 }, { 305, 10, -3 }, { -10928, 10, -4 }, { 28885, 10, -4 }, { 25393, 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 "02A46E0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 345255, 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 { 60935, 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 { "10006869 2 18341608183989408439", "10190108 129 18340501018999488705", "10190206 1 18412551998618741612", "10305334 12 18059872653230567957", "10483366 6 18341615953363505550", "10675989 125 18267015232133938400", "12440605 4 18126016974934277713", "12788726 201 18342172232921421290", "14114211 68 17968105226738236862", "14394314 77 18342468019515866841", "15001296 14 18264477571817722224", "15219648 46 18043251237316378113", "15274700 21 17751365199382248795", "15322534 239 18411421756489068886", "15351339 4 18412259506807790640", "15968369 153 18271516585398123746", "16628084 112 18410576137315188660", "17627616 140 18336543820525858006", "19311894 1 18126849528015458094", "19319366 153 18114452431633905218", "21133410 32 15869143250589937024", "21133410 62 18187082858476364347", "22440779 20 16159638619977215626", "437795 51 18261399970047072507", "437795 70 18201733881260741500", "463206 1 18267019651111791697", "474144 1 18189037730195140018", "5265222 85 18116432746179929005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74174, 10, -2 }, { 1543, 10, -2 }, { 715, 10, -2 }, { 182, 10, -2 }, { 358, 10, -2 }, { 127, 10, -2 }, { 67, 10, -2 }, { 351, 10, -2 }, { -788, 10, -2 }, { 68, 10, -2 }, { 369, 10, -2 }, { 115, 10, -2 }, { -137, 10, -2 }, { -253, 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 { 1512636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 43, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 9, 93, 56, 86, 64, 100, 21, 25, 24, 27, 52, 47, 69, 31, 54, 36, 20, 84, 39, 81, 67, 87, 77, 55, 57, 85, 41, 68, 70, 63, 92, 42, 6, 78, 26, 2, 51, 65, 83, 71, 19, 59, 88, 62, 49, 74, 37, 99, 35, 91, 95, 43, 46, 23, 98, 28, 30, 76, 94, 16, 60, 97, 34, 66, 3, 12, 75, 80, 101, 40, 38, 102, 8, 50, 53, 22, 79, 4, 29, 73, 61, 17, 32, 13, 44, 58, 5, 33, 90, 10, 45, 7, 72, 89, 96, 48, 15, 18, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.24", "10 -0.66", "11 -0.73", "12 -0.73", "2 -0.34", "21 0.3", "22 0.3", "23 0.36", "27 0.57", "28 0.57", "29 0.36", "3 -0.34", "30 0.14", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.57", "35 -0.14", "36 -0.15", "37 -0.15", "38 0.82", "39 0.06", "4 -0.57", "5 -0.57", "6 -0.57", "66 0.37", "7 -0.77", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "78 0.5", "79 0.5", "8 -0.77", "9 -0.7" } }, { 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 { 154, 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 { "12", "1 11 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "6 13 14 15 17 18 19 rings", "6 31 32 33 35 36 37 rings", "7 10 22 23 24 25 26 27 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }