PC-Compounds ::= { { id { id cid 3454385 }, 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 }, element { s, o, o, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35 }, aid2 { 11, 19, 27, 59, 27, 7, 12, 13, 11, 20, 8, 10, 11, 14, 15, 18, 36, 37, 10, 16, 17, 38, 21, 23, 22, 24, 16, 39, 17, 40, 41, 42, 27, 43, 44, 20, 25, 26, 28, 45, 29, 46, 30, 47, 31, 48, 32, 49, 33, 50, 34, 51, 35, 52, 34, 53, 35, 54, 33, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 11, right 10, rtop 9, rbottom 38, parity any, 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, 58, 59 }, conformers { { x { { 51506, 10, -4 }, { 24745, 10, -4 }, { 14076, 10, -4 }, { -38325, 10, -4 }, { 4632, 10, -3 }, { 27122, 10, -4 }, { -24287, 10, -4 }, { 22156, 10, -4 }, { 3327, 10, -4 }, { 17961, 10, -4 }, { 41162, 10, -4 }, { -45607, 10, -4 }, { -46145, 10, -4 }, { -17086, 10, -4 }, { -17601, 10, -4 }, { -3201, 10, -4 }, { -3716, 10, -4 }, { 26386, 10, -4 }, { 64766, 10, -4 }, { 60018, 10, -4 }, { -47676, 10, -4 }, { -50721, 10, -4 }, { -49947, 10, -4 }, { -48451, 10, -4 }, { 7839, 10, -3 }, { 69252, 10, -4 }, { 21019, 10, -4 }, { -54619, 10, -4 }, { -58177, 10, -4 }, { -56891, 10, -4 }, { -55907, 10, -4 }, { 87316, 10, -4 }, { 82829, 10, -4 }, { -59226, 10, -4 }, { -60769, 10, -4 }, { 25765, 10, -4 }, { 11255, 10, -4 }, { 21215, 10, -4 }, { -21785, 10, -4 }, { -22715, 10, -4 }, { 2304, 10, -4 }, { 1382, 10, -4 }, { 37282, 10, -4 }, { 22488, 10, -4 }, { -4408, 10, -3 }, { -487, 10, -2 }, { -48125, 10, -4 }, { -44662, 10, -4 }, { 81966, 10, -4 }, { 65854, 10, -4 }, { -5643, 10, -3 }, { -61954, 10, -4 }, { -6047, 10, -3 }, { -57918, 10, -4 }, { 97905, 10, -4 }, { 8992, 10, -3 }, { -64628, 10, -4 }, { -66569, 10, -4 }, { 21204, 10, -4 } }, y { { -2453, 10, -4 }, { 4495, 10, -3 }, { 28289, 10, -4 }, { -3195, 10, -4 }, { -6355, 10, -4 }, { -1216, 10, -4 }, { -4257, 10, -4 }, { 8327, 10, -4 }, { -6349, 10, -4 }, { -7457, 10, -4 }, { -3531, 10, -4 }, { 7085, 10, -4 }, { -12321, 10, -4 }, { 4574, 10, -4 }, { -1414, 10, -3 }, { 3521, 10, -4 }, { -1519, 10, -3 }, { 22818, 10, -4 }, { -6154, 10, -4 }, { -7915, 10, -4 }, { 19187, 10, -4 }, { -23916, 10, -4 }, { 4022, 10, -4 }, { -8751, 10, -4 }, { -741, 10, -3 }, { -11042, 10, -4 }, { 32037, 10, -4 }, { 28977, 10, -4 }, { -32607, 10, -4 }, { 13813, 10, -4 }, { -17443, 10, -4 }, { -10511, 10, -4 }, { -12307, 10, -4 }, { 26291, 10, -4 }, { -29372, 10, -4 }, { 4949, 10, -4 }, { 8101, 10, -4 }, { -14296, 10, -4 }, { 12438, 10, -4 }, { -21258, 10, -4 }, { 10462, 10, -4 }, { -2293, 10, -3 }, { 23834, 10, -4 }, { 26268, 10, -4 }, { 2133, 10, -3 }, { -26488, 10, -4 }, { -566, 10, -3 }, { 504, 10, -4 }, { -6021, 10, -4 }, { -12467, 10, -4 }, { 38695, 10, -4 }, { -41899, 10, -4 }, { 11725, 10, -4 }, { -14929, 10, -4 }, { -11528, 10, -4 }, { -14714, 10, -4 }, { 33915, 10, -4 }, { -36141, 10, -4 }, { 50773, 10, -4 } }, z { { 1305, 10, -3 }, { 19328, 10, -4 }, { 30443, 10, -4 }, { -2477, 10, -4 }, { -11913, 10, -4 }, { 1964, 10, -4 }, { -3305, 10, -4 }, { 12779, 10, -4 }, { -4934, 10, -4 }, { -5797, 10, -4 }, { -362, 10, -4 }, { -9937, 10, -4 }, { 5883, 10, -4 }, { -11352, 10, -4 }, { 3921, 10, -4 }, { -12171, 10, -4 }, { 3103, 10, -4 }, { 10379, 10, -4 }, { 267, 10, -3 }, { -10363, 10, -4 }, { -3882, 10, -4 }, { 225, 10, -4 }, { -22553, 10, -4 }, { 18896, 10, -4 }, { 5831, 10, -4 }, { -20574, 10, -4 }, { 21074, 10, -4 }, { -10988, 10, -4 }, { 819, 10, -3 }, { -29659, 10, -4 }, { 26861, 10, -4 }, { -446, 10, -3 }, { -17497, 10, -4 }, { -23876, 10, -4 }, { 21506, 10, -4 }, { 22584, 10, -4 }, { 1385, 10, -3 }, { -13629, 10, -4 }, { -17176, 10, -4 }, { 10324, 10, -4 }, { -18469, 10, -4 }, { 8782, 10, -4 }, { 10322, 10, -4 }, { 732, 10, -4 }, { 613, 10, -3 }, { -10122, 10, -4 }, { -27101, 10, -4 }, { 2311, 10, -3 }, { 15987, 10, -4 }, { -30793, 10, -4 }, { -649, 10, -3 }, { 4024, 10, -4 }, { -39698, 10, -4 }, { 37233, 10, -4 }, { -2227, 10, -4 }, { -25371, 10, -4 }, { -29412, 10, -4 }, { 27709, 10, -4 }, { 26384, 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 "0034B5B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1326164, 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 { 5088, 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 { "10319926 262 18187070776564491065", "11007060 377 14779554525241825662", "11135926 11 17275109397011609606", "11315181 36 16298392378976776151", "11331351 85 15840729400020577384", "11411753 29 18337391651402044049", "11545043 162 18334009514864033921", "11646440 116 18131641084505722490", "12082328 90 17676490544768556494", "12236239 1 16443067192917527454", "12616971 3 16486982842428813243", "12664476 115 18407478856363045613", "13673619 4 18335988652973854274", "13782708 43 18336828688200087698", "14849402 71 17986401202997566376", "14856354 85 17894630336278323783", "15021287 119 17346883364161516835", "15183329 4 16630519601610698934", "15198563 99 18058456405435561724", "15439362 3 17681543741870531519", "15554971 5 16805322206837027934", "15876981 60 14405181781599938811", "16989713 51 18335422430388353047", "18681886 176 17022905709054673702", "21033648 29 18335967766611535353", "21130935 74 13110964198271398334", "21792961 116 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{ 107, 10, -2 }, { -851, 10, -2 }, { -824, 10, -2 }, { -767, 10, -2 }, { 209, 10, -2 }, { -39, 10, -2 }, { 19, 10, -1 }, { 7, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1539747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 8, 19, 21, 16, 13, 24, 28, 10, 22, 9, 26, 20, 15, 12, 17, 23, 18, 25, 7, 4, 2, 5, 3, 11, 27, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.08", "10 -0.18", "11 0.33", "12 0.1", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.06", "19 0.04", "2 -0.65", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "38 0.15", "39 0.15", "4 -0.3", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "6 -0.09", "7 0.1", "8 0.14", "9 0.03" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 27 anion", "5 1 5 11 19 20 rings", "6 12 21 23 28 30 34 rings", "6 13 22 24 29 31 35 rings", "6 19 20 25 26 32 33 rings", "6 7 9 14 15 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }