PC-Compounds ::= { { id { id cid 66774401 }, 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 }, element { cl, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 32, 13, 19, 25, 28, 9, 11, 13, 10, 12, 14, 24, 28, 53, 9, 10, 34, 35, 36, 37, 38, 39, 12, 40, 41, 42, 43, 15, 44, 45, 46, 16, 17, 18, 47, 21, 48, 19, 20, 27, 21, 49, 50, 23, 24, 30, 26, 28, 31, 26, 29, 51, 29, 52, 54, 32, 55, 33, 56, 33, 57 }, order { single, double, 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, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 22, lbottom 28, right 26, rtop 51, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { -77742, 10, -4 }, { 41753, 10, -4 }, { -3059, 10, -4 }, { -12728, 10, -4 }, { 42157, 10, -4 }, { 29041, 10, -4 }, { -31051, 10, -4 }, { 37144, 10, -4 }, { 40448, 10, -4 }, { 25239, 10, -4 }, { 45457, 10, -4 }, { 33032, 10, -4 }, { 40421, 10, -4 }, { 18008, 10, -4 }, { 36702, 10, -4 }, { 23254, 10, -4 }, { 46633, 10, -4 }, { 19736, 10, -4 }, { 583, 10, -3 }, { 29666, 10, -4 }, { 43115, 10, -4 }, { -43376, 10, -4 }, { -31286, 10, -4 }, { -42729, 10, -4 }, { -15451, 10, -4 }, { -27226, 10, -4 }, { -75, 10, -3 }, { -23378, 10, -4 }, { -1457, 10, -3 }, { -54089, 10, -4 }, { -52581, 10, -4 }, { -64185, 10, -4 }, { -63436, 10, -4 }, { 45969, 10, -4 }, { 34852, 10, -4 }, { 32591, 10, -4 }, { 49791, 10, -4 }, { 17259, 10, -4 }, { 21177, 10, -4 }, { 53269, 10, -4 }, { 49817, 10, -4 }, { 24697, 10, -4 }, { 35533, 10, -4 }, { 20907, 10, -4 }, { 9017, 10, -4 }, { 15435, 10, -4 }, { 15721, 10, -4 }, { 57142, 10, -4 }, { 27245, 10, -4 }, { 5085, 10, -3 }, { -33966, 10, -4 }, { 3697, 10, -4 }, { -28611, 10, -4 }, { -22802, 10, -4 }, { -54642, 10, -4 }, { -51991, 10, -4 }, { -71348, 10, -4 } }, y { { 632, 10, -3 }, { 269, 10, -3 }, { -20721, 10, -4 }, { -2183, 10, -4 }, { 1298, 10, -3 }, { 4165, 10, -3 }, { 12516, 10, -4 }, { 24783, 10, -4 }, { 11865, 10, -4 }, { 32485, 10, -4 }, { 26071, 10, -4 }, { 34865, 10, -4 }, { 2193, 10, -4 }, { 50904, 10, -4 }, { -10887, 10, -4 }, { -14269, 10, -4 }, { -1991, 10, -3 }, { -26672, 10, -4 }, { -30179, 10, -4 }, { -35694, 10, -4 }, { -32313, 10, -4 }, { 101, 10, -3 }, { -6578, 10, -4 }, { 12506, 10, -4 }, { -25836, 10, -4 }, { -18627, 10, -4 }, { -41278, 10, -4 }, { 1073, 10, -4 }, { -38457, 10, -4 }, { -1129, 10, -4 }, { 22182, 10, -4 }, { 8549, 10, -4 }, { 20092, 10, -4 }, { 31283, 10, -4 }, { 22108, 10, -4 }, { 4569, 10, -4 }, { 7708, 10, -4 }, { 25623, 10, -4 }, { 38463, 10, -4 }, { 30799, 10, -4 }, { 2465, 10, -3 }, { 29036, 10, -4 }, { 42579, 10, -4 }, { 58201, 10, -4 }, { 45666, 10, -4 }, { 56681, 10, -4 }, { -7036, 10, -4 }, { -17374, 10, -4 }, { -4543, 10, -3 }, { -39333, 10, -4 }, { -23534, 10, -4 }, { -50339, 10, -4 }, { 19935, 10, -4 }, { -44892, 10, -4 }, { -10035, 10, -4 }, { 31065, 10, -4 }, { 27547, 10, -4 } }, z { { 20217, 10, -4 }, { 24548, 10, -4 }, { 2336, 10, -4 }, { -17146, 10, -4 }, { 3497, 10, -4 }, { -1842, 10, -4 }, { -14638, 10, -4 }, { -18468, 10, -4 }, { -1102, 10, -3 }, { -1269, 10, -3 }, { 9083, 10, -4 }, { 10567, 10, -4 }, { 12324, 10, -4 }, { 953, 10, -4 }, { 6707, 10, -4 }, { 5196, 10, -4 }, { 2891, 10, -4 }, { -129, 10, -4 }, { -1685, 10, -4 }, { -3946, 10, -4 }, { -2438, 10, -4 }, { 1001, 10, -4 }, { -2019, 10, -4 }, { -6928, 10, -4 }, { 109, 10, -4 }, { 3168, 10, -4 }, { -6455, 10, -4 }, { -12233, 10, -4 }, { -5292, 10, -4 }, { 9465, 10, -4 }, { -6739, 10, -4 }, { 9814, 10, -4 }, { 179, 10, -3 }, { -19001, 10, -4 }, { -28865, 10, -4 }, { -13194, 10, -4 }, { -14977, 10, -4 }, { -9571, 10, -4 }, { -20958, 10, -4 }, { 3023, 10, -4 }, { 19043, 10, -4 }, { 14709, 10, -4 }, { 17968, 10, -4 }, { 8599, 10, -4 }, { 4396, 10, -4 }, { -7996, 10, -4 }, { 8245, 10, -4 }, { 4021, 10, -4 }, { -8125, 10, -4 }, { -5411, 10, -4 }, { 1017, 10, -3 }, { -10318, 10, -4 }, { -21092, 10, -4 }, { -8073, 10, -4 }, { 15642, 10, -4 }, { -12923, 10, -4 }, { 215, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FAE58100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 988016, 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 { 50839, 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 { "10439779 11 18268131232325488208", "10483366 6 18263945293306930702", "10951579 204 16823065322201937196", "11059048 146 18194965373073498564", "11828422 8 17273393175867216968", "12422481 6 17894632548186266349", "12925494 130 18410008875288461449", "12978246 48 18335697273396714960", "14790565 3 18411981390733265471", "14950920 106 17168972547302047834", "15082195 135 18268128998758105375", "151778 21 18409165545232286932", "15183329 4 10519695667031921215", "15297060 5 18271806882438224576", "15320467 1 18411133632365472192", "16760501 71 18409169905035393147", "16992727 255 18117293652086414732", "1768 85 18411699864158424899", "19304671 126 17489037062433801024", "19309040 13 17988358286302323412", "20764821 26 18122047960937413808", "21458453 9 18042425654423858027", "21772524 286 16828669519630350288", "21772528 278 14927911784377116996", "21987483 16 18114747140149043723", "22122407 14 17701826488739412563", "24204213 163 18200861883231920074", "245318 6 18261121823727766077", "3146121 3 18340208618200710171", "3388396 114 16828671723120872564", "373842 8 18195245512664104701", "394071 54 18198908016002175823", "4760202 170 18193541278800758029", "508180 173 18193858131274677400", "5109719 28 18337400353411714497", "5252454 2 18116154540042076196", "53794403 172 18408889559318518510", "5951187 136 18129677399261134228", "6176135 31 18339075011814400377", "6201320 215 16611102587259004496", "653340 110 17690837182977851340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64844, 10, -2 }, { 155, 10, -1 }, { 639, 10, -2 }, { 151, 10, -2 }, { 243, 10, -1 }, { 175, 10, -2 }, { -21, 10, -2 }, { 874, 10, -2 }, { -594, 10, -2 }, { -803, 10, -2 }, { 1, 10, 0 }, { -3, 10, -2 }, { 81, 10, -2 }, { -9, 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 { 1417828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3528, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 141, 68, 155, 92, 15, 144, 123, 33, 136, 120, 119, 126, 134, 151, 36, 109, 150, 118, 2, 132, 40, 80, 135, 74, 13, 14, 31, 70, 122, 121, 153, 99, 39, 25, 58, 145, 42, 94, 124, 152, 6, 115, 9, 147, 113, 37, 75, 158, 69, 46, 133, 57, 102, 86, 51, 63, 56, 21, 47, 104, 146, 83, 127, 112, 142, 130, 138, 107, 61, 139, 30, 67, 16, 17, 103, 8, 97, 110, 91, 48, 28, 64, 105, 81, 35, 34, 148, 49, 43, 149, 128, 52, 45, 88, 65, 32, 108, 19, 60, 143, 12, 5, 90, 79, 22, 129, 10, 93, 23, 77, 41, 114, 84, 53, 50, 131, 140, 111, 76, 54, 106, 125, 26, 137, 95, 98, 18, 96, 44, 156, 55, 27, 66, 78, 82, 71, 72, 7, 62, 38, 3, 100, 4, 59, 85, 101, 154, 87, 116, 117, 24, 73, 89, 157, 20, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 0.27", "11 0.3", "12 0.27", "13 0.54", "14 0.27", "15 0.09", "16 -0.15", "17 -0.15", "18 0.05", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.01", "24 0.12", "25 0.09", "26 -0.11", "27 -0.15", "28 0.62", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.81", "7 -0.55", "9 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 { 56, 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 4 acceptor", "1 6 cation", "1 7 donor", "5 3 19 25 27 29 rings", "5 7 22 23 24 28 rings", "6 15 16 17 18 20 21 rings", "6 22 24 30 31 32 33 rings", "7 5 6 8 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }