PC-Compounds ::= { { id { id cid 3882051 }, 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 }, element { cl, cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34 }, aid2 { 28, 29, 15, 19, 11, 21, 12, 34, 24, 16, 19, 24, 25, 43, 33, 13, 14, 17, 12, 18, 13, 35, 18, 36, 16, 22, 23, 20, 37, 38, 20, 33, 24, 39, 40, 26, 41, 27, 42, 28, 29, 27, 44, 45, 30, 31, 32, 46, 32, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 37, right 20, rtop 19, rbottom 33, 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 }, conformers { { x { { -56543, 10, -4 }, { -74699, 10, -4 }, { 60077, 10, -4 }, { -23692, 10, -4 }, { -9945, 10, -4 }, { -47854, 10, -4 }, { 60129, 10, -4 }, { -5355, 10, -3 }, { 24787, 10, -4 }, { 17214, 10, -4 }, { -1022, 10, -3 }, { -332, 10, -3 }, { 10479, 10, -4 }, { 10473, 10, -4 }, { 75398, 10, -4 }, { 73399, 10, -4 }, { 31759, 10, -4 }, { -3324, 10, -4 }, { 52319, 10, -4 }, { 3819, 10, -3 }, { -3167, 10, -3 }, { 88259, 10, -4 }, { 84689, 10, -4 }, { -45266, 10, -4 }, { -66887, 10, -4 }, { 99259, 10, -4 }, { 97521, 10, -4 }, { -69315, 10, -4 }, { -7735, 10, -3 }, { -82464, 10, -4 }, { -90498, 10, -4 }, { -93054, 10, -4 }, { 30669, 10, -4 }, { -14971, 10, -4 }, { 1581, 10, -3 }, { 15736, 10, -4 }, { 37452, 10, -4 }, { -8554, 10, -4 }, { -27104, 10, -4 }, { -32917, 10, -4 }, { 89692, 10, -4 }, { 83446, 10, -4 }, { -49512, 10, -4 }, { 109302, 10, -4 }, { 106197, 10, -4 }, { -84633, 10, -4 }, { -98868, 10, -4 }, { -103292, 10, -4 }, { -22111, 10, -4 }, { -20124, 10, -4 }, { -6755, 10, -4 } }, y { { 25495, 10, -4 }, { -14517, 10, -4 }, { 16678, 10, -4 }, { -16926, 10, -4 }, { -13227, 10, -4 }, { -13508, 10, -4 }, { -5431, 10, -4 }, { 2424, 10, -4 }, { 25593, 10, -4 }, { -10842, 10, -4 }, { -14907, 10, -4 }, { -13054, 10, -4 }, { -1101, 10, -3 }, { -12671, 10, -4 }, { 9972, 10, -4 }, { -19, 10, -2 }, { -8679, 10, -4 }, { -14714, 10, -4 }, { 3573, 10, -4 }, { 3292, 10, -4 }, { -7462, 10, -4 }, { 14863, 10, -4 }, { -9111, 10, -4 }, { -6628, 10, -4 }, { 5812, 10, -4 }, { 7534, 10, -4 }, { -43, 10, -2 }, { 16291, 10, -4 }, { -1411, 10, -4 }, { 19614, 10, -4 }, { 1914, 10, -4 }, { 12426, 10, -4 }, { 1559, 10, -3 }, { -774, 10, -4 }, { -9585, 10, -4 }, { -12561, 10, -4 }, { -17965, 10, -4 }, { -16223, 10, -4 }, { 2514, 10, -4 }, { -10811, 10, -4 }, { 24095, 10, -4 }, { -18367, 10, -4 }, { 8038, 10, -4 }, { 11145, 10, -4 }, { -9865, 10, -4 }, { 27776, 10, -4 }, { -3585, 10, -4 }, { 15014, 10, -4 }, { 3522, 10, -4 }, { -2584, 10, -4 }, { 6241, 10, -4 } }, z { { -11466, 10, -4 }, { 20967, 10, -4 }, { 9527, 10, -4 }, { 738, 10, -4 }, { -23134, 10, -4 }, { -8597, 10, -4 }, { -3756, 10, -4 }, { 774, 10, -3 }, { 2115, 10, -4 }, { 1033, 10, -4 }, { 748, 10, -4 }, { -11232, 10, -4 }, { -11089, 10, -4 }, { 13014, 10, -4 }, { 5332, 10, -4 }, { -1779, 10, -4 }, { 119, 10, -3 }, { 12871, 10, -4 }, { 174, 10, -3 }, { 1732, 10, -4 }, { 7824, 10, -4 }, { 8132, 10, -4 }, { -6235, 10, -4 }, { 1232, 10, -4 }, { 4439, 10, -4 }, { 361, 10, -3 }, { -3482, 10, -4 }, { -4334, 10, -4 }, { 10014, 10, -4 }, { -7596, 10, -4 }, { 6751, 10, -4 }, { -2055, 10, -4 }, { 1943, 10, -4 }, { -27937, 10, -4 }, { -2046, 10, -3 }, { 22523, 10, -4 }, { 972, 10, -4 }, { 22276, 10, -4 }, { 7639, 10, -4 }, { 18178, 10, -4 }, { 13663, 10, -4 }, { -11783, 10, -4 }, { 15206, 10, -4 }, { 567, 10, -3 }, { -692, 10, -3 }, { -14441, 10, -4 }, { 10979, 10, -4 }, { -4595, 10, -4 }, { -20841, 10, -4 }, { -37408, 10, -4 }, { -29704, 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 "003B3C4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1282737, 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 { 50835, 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 { "10 15 18261109660939357803", "10165383 225 17748827414902007026", "106641 1 14129060322451655410", "10674148 151 18040713684902345528", "11135609 99 9655281653591544161", "11409948 35 18339645522245190166", "12098696 120 18341895186446564866", "12539745 222 11891326544268412871", "12664476 115 18407755933393738217", "13540713 4 16010695136688645159", "13726171 33 18120654631488910849", "14117953 113 16773806909492712180", "14150022 121 17313098610525423093", "14344974 52 18131064970408726643", "14428016 86 18202004321780737571", "15289351 153 18340764837064295992", "15347590 135 15864064343238188840", "1577012 14 18411128143523803691", "15890870 6 18341891879664566817", "16087824 20 18411136905167540024", "18335252 114 17846777403571715304", "18335252 98 11818988579028129376", "18603816 31 12252197286049418497", "20105231 36 14707203298140000722", "20505436 4 18272080600177270318", "23576562 1 16271065168471848201", "24771293 8 17095523985556719275", "249057 3 17775003504955699322", "3178227 256 15213021553239417546", "3552219 110 13912323469556534942", "3633792 109 17704078391653820042", "395649 100 9367356925052335923", "437795 83 17632016335108352025", "4760202 170 16773507889717335080", "5219985 9 14418135131912684639", "59521660 218 17417537899595176767", "6081469 158 17203613679817482096", "6691757 9 15625949780322116759", "9689198 14 18410855460333968163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67474, 10, -2 }, { 359, 10, -1 }, { 214, 10, -2 }, { 154, 10, -2 }, { 1149, 10, -2 }, { 88, 10, -2 }, { -7, 10, -1 }, { 1414, 10, -2 }, { 692, 10, -2 }, { -21, 10, -1 }, { 5, 10, -2 }, { -144, 10, -2 }, { -37, 10, -2 }, { 286, 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 { 1443059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 72, 118, 123, 63, 16, 87, 89, 66, 132, 112, 5, 106, 126, 119, 58, 117, 111, 70, 109, 91, 84, 73, 3, 95, 71, 134, 35, 122, 55, 82, 78, 14, 17, 61, 57, 36, 121, 79, 128, 60, 56, 29, 133, 24, 92, 94, 46, 85, 107, 43, 47, 114, 125, 13, 129, 49, 45, 8, 30, 115, 34, 120, 40, 25, 108, 18, 110, 127, 116, 22, 54, 12, 88, 102, 50, 76, 81, 113, 2, 98, 101, 26, 64, 23, 83, 52, 7, 68, 97, 33, 104, 48, 131, 135, 31, 96, 37, 137, 51, 65, 6, 100, 105, 9, 15, 130, 67, 10, 19, 27, 86, 4, 99, 90, 44, 11, 38, 69, 74, 39, 124, 77, 42, 59, 32, 20, 75, 21, 41, 103, 80, 62, 93, 53, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 0.03", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 0.04", "16 0.23", "17 -0.18", "18 -0.15", "19 0.33", "2 -0.18", "20 0.11", "21 0.34", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 -0.15", "27 -0.15", "28 0.18", "29 0.18", "3 -0.08", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.49", "34 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.56" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 3 7 15 16 19 rings", "6 10 11 12 13 14 18 rings", "6 15 16 22 23 26 27 rings", "6 25 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 2 } } }