PC-Compounds ::= { { id { id cid 6255 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 12, 14, 14, 20, 15, 21, 13, 38, 16, 39, 17, 40, 18, 41, 19, 42, 21, 43, 22, 44, 23, 45, 13, 15, 24, 19, 25, 16, 26, 22, 27, 17, 28, 18, 29, 20, 30, 21, 32, 23, 31, 33, 34, 35, 36, 37 }, order { 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 } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 19, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 16, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 12, bottom 22, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 18, bottom 16, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 17, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 8, top 21, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 9, bottom 19, below 33, parity clockwise, 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 }, conformers { { x { { -1247, 10, -4 }, { -16785, 10, -4 }, { 313, 10, -2 }, { 15026, 10, -4 }, { -13847, 10, -4 }, { -41414, 10, -4 }, { -44759, 10, -4 }, { 42965, 10, -4 }, { 53002, 10, -4 }, { 16821, 10, -4 }, { -2064, 10, -3 }, { 11607, 10, -4 }, { 20246, 10, -4 }, { -10183, 10, -4 }, { 18068, 10, -4 }, { -20402, 10, -4 }, { -30825, 10, -4 }, { -36762, 10, -4 }, { 34812, 10, -4 }, { -2573, 10, -3 }, { 39923, 10, -4 }, { 10229, 10, -4 }, { -31405, 10, -4 }, { 1066, 10, -3 }, { 19469, 10, -4 }, { -4763, 10, -4 }, { 18637, 10, -4 }, { -25564, 10, -4 }, { -26501, 10, -4 }, { -43347, 10, -4 }, { -20009, 10, -4 }, { 35753, 10, -4 }, { 40893, 10, -4 }, { 973, 10, -3 }, { 86, 10, -4 }, { -36917, 10, -4 }, { -38036, 10, -4 }, { 20726, 10, -4 }, { -8788, 10, -4 }, { -47219, 10, -4 }, { -52455, 10, -4 }, { 52143, 10, -4 }, { 53143, 10, -4 }, { 25859, 10, -4 }, { -14758, 10, -4 } }, y { { -3784, 10, -4 }, { 3057, 10, -4 }, { 12964, 10, -4 }, { -21944, 10, -4 }, { -28811, 10, -4 }, { -21228, 10, -4 }, { 7282, 10, -4 }, { -21309, 10, -4 }, { 5107, 10, -4 }, { 32878, 10, -4 }, { 2985, 10, -3 }, { -593, 10, -4 }, { -13204, 10, -4 }, { -797, 10, -3 }, { 10253, 10, -4 }, { -1824, 10, -3 }, { -11885, 10, -4 }, { 647, 10, -4 }, { -9874, 10, -4 }, { 10012, 10, -4 }, { 167, 10, -3 }, { 23327, 10, -4 }, { 21795, 10, -4 }, { 3323, 10, -4 }, { -18581, 10, -4 }, { -12861, 10, -4 }, { 7066, 10, -4 }, { -22685, 10, -4 }, { -9634, 10, -4 }, { -2255, 10, -4 }, { 14057, 10, -4 }, { -7572, 10, -4 }, { -122, 10, -3 }, { 27322, 10, -4 }, { 22108, 10, -4 }, { 18422, 10, -4 }, { 27936, 10, -4 }, { -2982, 10, -3 }, { -24879, 10, -4 }, { -17531, 10, -4 }, { 1644, 10, -4 }, { -18873, 10, -4 }, { 4499, 10, -4 }, { 33916, 10, -4 }, { 24236, 10, -4 } }, z { { -3919, 10, -4 }, { 12628, 10, -4 }, { -2652, 10, -4 }, { 11603, 10, -4 }, { -5439, 10, -4 }, { -9927, 10, -4 }, { -11004, 10, -4 }, { 227, 10, -3 }, { 765, 10, -4 }, { -14875, 10, -4 }, { 16168, 10, -4 }, { 1344, 10, -4 }, { 1584, 10, -4 }, { 638, 10, -3 }, { -731, 10, -3 }, { 1475, 10, -4 }, { -7706, 10, -4 }, { -1243, 10, -4 }, { 4819, 10, -4 }, { 3868, 10, -4 }, { -3801, 10, -4 }, { -6763, 10, -4 }, { 11735, 10, -4 }, { 11584, 10, -4 }, { -7946, 10, -4 }, { 14483, 10, -4 }, { -17807, 10, -4 }, { 10074, 10, -4 }, { -17534, 10, -4 }, { 7046, 10, -4 }, { -4559, 10, -4 }, { 15506, 10, -4 }, { -1433, 10, -3 }, { 3419, 10, -4 }, { -10607, 10, -4 }, { 20574, 10, -4 }, { 5575, 10, -4 }, { 11835, 10, -4 }, { -12756, 10, -4 }, { -1679, 10, -3 }, { -1286, 10, -3 }, { 4363, 10, -4 }, { 10462, 10, -4 }, { -11441, 10, -4 }, { 21504, 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 "0000186F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656153, 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 { 10671, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12107183 9 17765154969274617786", "12553582 1 18042406824986597010", "12788726 201 18059586788855127793", "13140716 1 18194131942995530161", "13583140 156 17749115452862838283", "14790565 3 18116169916642726308", "15420108 30 17477483106295976153", "15442244 35 18410577245358669944", "16752209 62 18059283293290952931", "17492 89 18338518646009225334", "18335252 114 18189036622426277293", "192875 21 18339079422729644380", "200 152 18340762732372175415", "21634736 98 18266180711155271990", "23184049 59 18191316987075365328", "23402539 116 18273491286853959719", "23557571 272 17131843031774810753", "23559900 14 18201992265997474416", "23598291 2 18410013204383685938", "2748010 2 16175942689215170235", "34934 24 18260543407813181370", "474 4 18114184163564954784", "5104073 3 18408602556735041066", "6992083 37 18337399218675418537", "7471813 234 18128525153602592797", "74978 22 18334298716049202983", "7832392 63 18337118882118015104", "84936 182 18051696843231926368", "9709674 26 18410298046404221438", "9981440 41 17470729278829171312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 859, 10, -2 }, { 32, 10, -1 }, { 115, 10, -2 }, { 326, 10, -2 }, { 101, 10, -2 }, { 9, 10, -2 }, { -77, 10, -2 }, { -78, 10, -2 }, { -68, 10, -2 }, { -12, 10, -2 }, { -65, 10, -2 }, { 51, 10, -2 }, { -201, 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 { 836165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2313, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 81, 78, 33, 41, 71, 93, 7, 75, 29, 59, 72, 69, 12, 37, 58, 2, 91, 67, 20, 24, 47, 49, 90, 65, 51, 9, 89, 16, 85, 55, 83, 53, 42, 52, 23, 25, 80, 57, 6, 11, 70, 18, 82, 31, 19, 30, 66, 87, 63, 54, 32, 36, 64, 34, 35, 15, 68, 62, 77, 45, 40, 27, 28, 43, 74, 88, 5, 8, 44, 21, 76, 86, 56, 84, 46, 26, 3, 94, 73, 61, 22, 17, 50, 38, 79, 13, 48, 14, 10, 39, 92, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "3 -0.56", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 64, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 14 16 17 18 20 rings", "6 3 12 13 15 19 21 rings" } } }, count { heavy-atom 23, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }