PC-Compounds ::= { { id { id cid 16064039 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, f, f, f, f, f, f, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 43, 44, 44, 44, 45, 45, 45, 15, 58, 28, 14, 16, 19, 18, 20, 21, 21, 25, 24, 28, 33, 15, 18, 46, 17, 47, 17, 48, 49, 50, 51, 52, 53, 20, 54, 55, 56, 57, 22, 23, 59, 24, 27, 25, 60, 28, 29, 31, 32, 30, 34, 35, 36, 37, 38, 61, 62, 63, 64, 65, 66, 67, 68, 69, 41, 70, 39, 71, 40, 72, 43, 73, 74, 75, 76, 42, 45, 42, 44, 43, 77, 78 }, order { single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 18, below 46, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 17, bottom 14, below 47, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 4914, 10, -4 }, { -73292, 10, -4 }, { -71466, 10, -4 }, { -82509, 10, -4 }, { -28563, 10, -4 }, { -49589, 10, -4 }, { -38446, 10, -4 }, { 82076, 10, -4 }, { -9432, 10, -4 }, { 71544, 10, -4 }, { 45195, 10, -4 }, { 21792, 10, -4 }, { -7941, 10, -4 }, { 68518, 10, -4 }, { 78987, 10, -4 }, { 85998, 10, -4 }, { 91108, 10, -4 }, { 54006, 10, -4 }, { 63727, 10, -4 }, { 48773, 10, -4 }, { 31815, 10, -4 }, { 29024, 10, -4 }, { 15779, 10, -4 }, { 5538, 10, -4 }, { 9042, 10, -4 }, { -30168, 10, -4 }, { 1296, 10, -3 }, { -15145, 10, -4 }, { -39222, 10, -4 }, { 11765, 10, -4 }, { -31177, 10, -4 }, { -35064, 10, -4 }, { -14976, 10, -4 }, { 1144, 10, -3 }, { -35574, 10, -4 }, { -50591, 10, -4 }, { 9047, 10, -4 }, { 1333, 10, -3 }, { -43805, 10, -4 }, { -58821, 10, -4 }, { 8723, 10, -4 }, { -55427, 10, -4 }, { 7525, 10, -4 }, { -71239, 10, -4 }, { -40178, 10, -4 }, { 70112, 10, -4 }, { 75672, 10, -4 }, { 88972, 10, -4 }, { 89998, 10, -4 }, { 99516, 10, -4 }, { 94553, 10, -4 }, { 52246, 10, -4 }, { 51932, 10, -4 }, { 66172, 10, -4 }, { 65882, 10, -4 }, { 43031, 10, -4 }, { 46165, 10, -4 }, { 89305, 10, -4 }, { 37096, 10, -4 }, { 1504, 10, -4 }, { -30856, 10, -4 }, { -22936, 10, -4 }, { -40493, 10, -4 }, { -2931, 10, -3 }, { -4563, 10, -3 }, { -34027, 10, -4 }, { -15331, 10, -4 }, { -9171, 10, -4 }, { -24911, 10, -4 }, { 12348, 10, -4 }, { -26671, 10, -4 }, { -53412, 10, -4 }, { 8103, 10, -4 }, { 9101, 10, -4 }, { 8271, 10, -4 }, { 23955, 10, -4 }, { 7534, 10, -4 }, { -61841, 10, -4 } }, y { { -64356, 10, -4 }, { -13242, 10, -4 }, { 318, 10, -3 }, { 5938, 10, -4 }, { 39698, 10, -4 }, { 44965, 10, -4 }, { 42062, 10, -4 }, { -6511, 10, -4 }, { -4607, 10, -4 }, { 2248, 10, -3 }, { 12425, 10, -4 }, { 17649, 10, -4 }, { -3867, 10, -4 }, { 8968, 10, -4 }, { 7209, 10, -4 }, { 22649, 10, -4 }, { 14989, 10, -4 }, { 8152, 10, -4 }, { 25555, 10, -4 }, { 25047, 10, -4 }, { 8319, 10, -4 }, { -5417, 10, -4 }, { -9642, 10, -4 }, { -237, 10, -4 }, { 13165, 10, -4 }, { -10223, 10, -4 }, { -23863, 10, -4 }, { -5988, 10, -4 }, { 4, 10, -4 }, { -30687, 10, -4 }, { -24779, 10, -4 }, { -10693, 10, -4 }, { -5573, 10, -4 }, { -30706, 10, -4 }, { 13246, 10, -4 }, { -4519, 10, -4 }, { -44368, 10, -4 }, { -23684, 10, -4 }, { 22539, 10, -4 }, { 4775, 10, -4 }, { -44387, 10, -4 }, { 18304, 10, -4 }, { -51218, 10, -4 }, { 246, 10, -4 }, { 37005, 10, -4 }, { 1521, 10, -4 }, { 11326, 10, -4 }, { 174, 10, -2 }, { 32829, 10, -4 }, { 848, 10, -3 }, { 22007, 10, -4 }, { 14648, 10, -4 }, { -2119, 10, -4 }, { 35591, 10, -4 }, { 18473, 10, -4 }, { 26145, 10, -4 }, { 33469, 10, -4 }, { -7075, 10, -4 }, { -12703, 10, -4 }, { 20983, 10, -4 }, { -25424, 10, -4 }, { -30883, 10, -4 }, { -29619, 10, -4 }, { -17942, 10, -4 }, { -13564, 10, -4 }, { -947, 10, -4 }, { -16224, 10, -4 }, { -486, 10, -4 }, { -1342, 10, -4 }, { -25552, 10, -4 }, { 16649, 10, -4 }, { -14983, 10, -4 }, { -49841, 10, -4 }, { -13631, 10, -4 }, { -29179, 10, -4 }, { -23001, 10, -4 }, { -49722, 10, -4 }, { 25549, 10, -4 } }, z { { -1274, 10, -4 }, { 12105, 10, -4 }, { 26155, 10, -4 }, { 7625, 10, -4 }, { -7368, 10, -4 }, { -6591, 10, -4 }, { 11857, 10, -4 }, { 16376, 10, -4 }, { -24622, 10, -4 }, { -965, 10, -4 }, { -2655, 10, -4 }, { -2362, 10, -4 }, { -1436, 10, -4 }, { 3758, 10, -4 }, { 14651, 10, -4 }, { -2859, 10, -4 }, { 9365, 10, -4 }, { 8374, 10, -4 }, { -12853, 10, -4 }, { -9375, 10, -4 }, { -2354, 10, -4 }, { -2041, 10, -4 }, { -1733, 10, -4 }, { -1739, 10, -4 }, { -2058, 10, -4 }, { -13688, 10, -4 }, { -1411, 10, -4 }, { -13713, 10, -4 }, { -6694, 10, -4 }, { 1069, 10, -3 }, { -853, 10, -3 }, { -28446, 10, -4 }, { 11645, 10, -4 }, { -13466, 10, -4 }, { -6975, 10, -4 }, { -445, 10, -4 }, { 10737, 10, -4 }, { 23808, 10, -4 }, { -614, 10, -4 }, { 5915, 10, -4 }, { -1342, 10, -3 }, { 5831, 10, -4 }, { -1318, 10, -4 }, { 12815, 10, -4 }, { -702, 10, -4 }, { -4195, 10, -4 }, { 2426, 10, -3 }, { -12025, 10, -4 }, { -3213, 10, -4 }, { 6742, 10, -4 }, { 17052, 10, -4 }, { 17049, 10, -4 }, { 11583, 10, -4 }, { -1652, 10, -3 }, { -20961, 10, -4 }, { -18657, 10, -4 }, { -2837, 10, -4 }, { 22855, 10, -4 }, { -2221, 10, -4 }, { -2079, 10, -4 }, { 2375, 10, -4 }, { -12409, 10, -4 }, { -11699, 10, -4 }, { -34333, 10, -4 }, { -29116, 10, -4 }, { -33378, 10, -4 }, { 1402, 10, -3 }, { 19414, 10, -4 }, { 11966, 10, -4 }, { -23, 10, -1 }, { -12156, 10, -4 }, { -425, 10, -4 }, { 20078, 10, -4 }, { 23877, 10, -4 }, { 31828, 10, -4 }, { 2638, 10, -3 }, { -22803, 10, -4 }, { 10792, 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 "00F51E2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1701453, 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 { 55907, 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 { "10165383 225 17346605175652692373", "10190206 1 18199455735712156607", "10369192 42 18408039628134909006", "11007060 377 18198052776376119416", "11135609 201 18412542123887034579", "11135926 11 18409721859656356687", "11136131 41 18263640654543236314", "12758862 11 14405189495161014266", "13726171 33 17773609226140258249", "13782708 43 14202498813385119504", "14340393 91 11815898933800085883", "14790565 3 18410571799588279628", "14856354 85 18268425905145927495", "15297060 5 18201434805213042434", "15347590 135 18410022031026789761", "15448158 71 18200028439588449837", "18393751 57 18261675960181403462", "18603816 31 12324242827871056921", "19304152 47 18408039589865818661", "19311894 1 18051401070340632278", "20505436 4 17917992772183159495", "21133410 52 17982450705496480743", "21424621 283 18413105066015502980", "25019877 29 18410862082983888878", "3178227 256 18186802504470482024", "4093350 32 17846782889073497702", "4280585 95 8935003672083592093", "4516262 110 18339917139443060909", "5109719 28 18340215106861962482", "563151 97 18339912749627580294", "6009941 240 15195288681088128884", "6703917 75 18338252538884111324", "9896288 288 18340768242873693295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8435, 10, -1 }, { 2206, 10, -2 }, { 608, 10, -2 }, { 178, 10, -2 }, { 241, 10, -1 }, { 623, 10, -2 }, { 5, 10, -2 }, { -223, 10, -1 }, { -912, 10, -2 }, { -138, 10, -2 }, { 46, 10, -2 }, { -123, 10, -2 }, { 73, 10, -2 }, { -154, 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 { 1839386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4633, 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, 7, 6, 61, 65, 21, 42, 26, 24, 62, 66, 50, 9, 41, 64, 36, 48, 12, 14, 18, 25, 60, 34, 15, 58, 51, 56, 28, 43, 55, 59, 17, 54, 57, 49, 44, 22, 27, 33, 38, 47, 40, 20, 46, 53, 29, 52, 39, 45, 5, 37, 63, 32, 19, 35, 11, 23, 8, 4, 30, 13, 10, 3, 31, 2, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.28", "16 0.27", "18 0.37", "19 0.27", "2 -0.34", "20 0.37", "21 0.41", "22 -0.15", "24 0.12", "25 0.16", "26 0.2", "28 0.57", "29 -0.14", "3 -0.34", "30 -0.14", "33 0.3", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.14", "39 -0.14", "4 -0.34", "40 -0.14", "41 -0.15", "42 -0.15", "43 0.19", "44 1.16", "45 1.16", "5 -0.34", "58 0.4", "59 0.15", "6 -0.34", "60 0.15", "7 -0.34", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "77 0.15", "78 0.15", "8 -0.68", "9 -0.57" } }, { 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 { 94, 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 { "11", "1 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 21 cation", "3 26 31 32 hydrophobe", "5 10 14 15 16 17 rings", "6 10 11 14 18 19 20 rings", "6 12 21 22 23 24 25 rings", "6 27 30 34 37 41 43 rings", "6 29 35 36 39 40 42 rings" } } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }