PC-Compounds ::= { { id { id cid 15997213 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 18, 9, 9, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 19, 26, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 45, 20, 20, 23, 22, 24, 25, 26, 46, 27, 47, 28, 29, 48, 27, 49, 30, 50, 30, 51, 52 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -10707, 10, -4 }, { 23084, 10, -4 }, { 62322, 10, -4 }, { 63145, 10, -4 }, { -23791, 10, -4 }, { -4531, 10, -3 }, { 3377, 10, -4 }, { 3223, 10, -4 }, { 56922, 10, -4 }, { -24284, 10, -4 }, { -37351, 10, -4 }, { -31747, 10, -4 }, { -44819, 10, -4 }, { -16697, 10, -4 }, { -52419, 10, -4 }, { -2657, 10, -4 }, { -53983, 10, -4 }, { 16874, 10, -4 }, { 16529, 10, -4 }, { 23734, 10, -4 }, { -3865, 10, -4 }, { 37121, 10, -4 }, { 22896, 10, -4 }, { -10731, 10, -4 }, { -3908, 10, -4 }, { 43346, 10, -4 }, { 36238, 10, -4 }, { -17755, 10, -4 }, { -10931, 10, -4 }, { -17855, 10, -4 }, { -14327, 10, -4 }, { -29248, 10, -4 }, { -43043, 10, -4 }, { -36819, 10, -4 }, { -31999, 10, -4 }, { -2605, 10, -3 }, { -39968, 10, -4 }, { -55007, 10, -4 }, { -22031, 10, -4 }, { -15753, 10, -4 }, { -47426, 10, -4 }, { -62475, 10, -4 }, { -5783, 10, -3 }, { -44618, 10, -4 }, { -61153, 10, -4 }, { 4253, 10, -3 }, { 17477, 10, -4 }, { 1452, 10, -4 }, { 4075, 10, -3 }, { -23147, 10, -4 }, { -11011, 10, -4 }, { -23325, 10, -4 } }, y { { 17652, 10, -4 }, { 22253, 10, -4 }, { -2673, 10, -3 }, { -5702, 10, -4 }, { -8904, 10, -4 }, { -22813, 10, -4 }, { 13443, 10, -4 }, { -9246, 10, -4 }, { -15502, 10, -4 }, { -9901, 10, -4 }, { -9178, 10, -4 }, { -22557, 10, -4 }, { -21827, 10, -4 }, { 3185, 10, -4 }, { -34888, 10, -4 }, { 2237, 10, -4 }, { -35507, 10, -4 }, { 13085, 10, -4 }, { -10564, 10, -4 }, { 122, 10, -4 }, { 25615, 10, -4 }, { -1462, 10, -4 }, { -22936, 10, -4 }, { 27268, 10, -4 }, { 35593, 10, -4 }, { -13835, 10, -4 }, { -24573, 10, -4 }, { 39091, 10, -4 }, { 47416, 10, -4 }, { 49166, 10, -4 }, { -10459, 10, -4 }, { -109, 10, -3 }, { -296, 10, -4 }, { -9094, 10, -4 }, { -22354, 10, -4 }, { -3145, 10, -3 }, { -30665, 10, -4 }, { -21368, 10, -4 }, { 12184, 10, -4 }, { 346, 10, -3 }, { -4398, 10, -3 }, { -34802, 10, -4 }, { -26091, 10, -4 }, { -37986, 10, -4 }, { -43365, 10, -4 }, { 7001, 10, -4 }, { -31391, 10, -4 }, { 34312, 10, -4 }, { -34365, 10, -4 }, { 40448, 10, -4 }, { 55259, 10, -4 }, { 58371, 10, -4 } }, z { { -20198, 10, -4 }, { -5887, 10, -4 }, { -3238, 10, -4 }, { -9491, 10, -4 }, { 10775, 10, -4 }, { -2615, 10, -4 }, { 3542, 10, -4 }, { 10702, 10, -4 }, { -4729, 10, -4 }, { -3864, 10, -4 }, { 16393, 10, -4 }, { -8222, 10, -4 }, { 12024, 10, -4 }, { 14919, 10, -4 }, { -6769, 10, -4 }, { 93, 10, -2 }, { -21823, 10, -4 }, { -56, 10, -3 }, { 6609, 10, -4 }, { 1279, 10, -4 }, { 1108, 10, -4 }, { -2498, 10, -4 }, { 814, 10, -3 }, { -10855, 10, -4 }, { 10774, 10, -4 }, { -913, 10, -4 }, { 439, 10, -3 }, { -13189, 10, -4 }, { 8439, 10, -4 }, { -3542, 10, -4 }, { -8386, 10, -4 }, { -8168, 10, -4 }, { 1333, 10, -3 }, { 27347, 10, -4 }, { -19168, 10, -4 }, { -5198, 10, -4 }, { 16386, 10, -4 }, { 16062, 10, -4 }, { 11786, 10, -4 }, { 25844, 10, -4 }, { -3186, 10, -4 }, { -2383, 10, -4 }, { -2589, 10, -3 }, { -2691, 10, -3 }, { -2445, 10, -3 }, { -6659, 10, -4 }, { 12313, 10, -4 }, { 2014, 10, -3 }, { 5773, 10, -4 }, { -22518, 10, -4 }, { 15952, 10, -4 }, { -536, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F4191D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1052765, 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 { 50859, 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 { "10254770 206 16387890078489362010", "10622 236 17700964703346787455", "11045515 52 18408604786039046059", "11069576 57 17193734799174881783", "11101153 10 18188789326767503292", "11115154 58 18409725197552684167", "11331351 85 18201170909705883001", "11578080 2 18059558192356444217", "12160290 23 17898833674584060841", "12633046 712 17272853105147227522", "12788726 201 18190171296344280067", "13631057 29 18409167689038048678", "13690498 29 18268448857910222982", "13911987 19 17538587777947112316", "14068700 675 18335135401986110638", "14251757 5 18265606594381911029", "14556957 393 18114763589144812766", "14674994 50 18341052900790292425", "14790565 3 17182504997621342756", "15131766 46 14856733618962281942", "15775530 1 18269252617895045352", "16087824 20 18192437377747975665", "17539 30 18337388236586538937", "1813 80 18270695271507715375", "20028762 73 17691967064899964081", "20775438 99 17547235325678281493", "20775530 9 18334294292665288227", "21344244 181 17550385138254082157", "21641784 216 17968680253965043532", "23598288 3 18118963585797415506", "24941158 1 17690527078128649365", "283562 15 18260833674593280634", "3380486 145 18337120024843794521", "3388396 114 17826263897428177476", "350125 39 18117295678625175544", "4017518 198 16827820107931307227", "437795 70 17970321851043763335", "4409770 3 18194118521750458253", "46194498 28 16881043532242461775", "463206 1 18263933304840559522", "469060 322 15792881922006889177", "59025328 239 17840555379482353125", "5969126 39 18409449176730914550", "6004065 56 17977660140963540480", "6677587 24 16392616342584696639", "70251023 43 18409730690119744554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5676, 10, -1 }, { 1095, 10, -2 }, { 64, 10, -1 }, { 15, 10, -1 }, { 674, 10, -2 }, { 793, 10, -2 }, { -21, 10, -2 }, { -1817, 10, -2 }, { -359, 10, -2 }, { -537, 10, -2 }, { -144, 10, -2 }, { -174, 10, -2 }, { -14, 10, -2 }, { -95, 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 { 1232621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3109, 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, 13, 7, 9, 5, 11, 4, 12, 8, 6, 3, 2, 10 } } } } }, 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 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "15 0.27", "16 0.45", "18 0.54", "19 0.18", "2 -0.57", "20 0.09", "21 0.12", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 0.13", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "30 -0.15", "4 -0.52", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.24", "8 -0.63", "9 0.91" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 cation", "6 19 20 22 23 26 27 rings", "6 21 24 25 28 29 30 rings", "6 5 6 10 11 12 13 rings", "6 7 8 16 18 19 20 rings" } } }, count { heavy-atom 30, 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 1 } } }