PC-Compounds ::= { { id { id cid 159594 }, 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 }, element { o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 16, 50, 16, 22, 32, 18, 24, 32, 29, 37, 11, 12, 15, 18, 27, 28, 10, 11, 16, 38, 12, 13, 39, 14, 40, 41, 42, 17, 19, 20, 21, 18, 43, 44, 22, 45, 23, 46, 25, 47, 26, 48, 24, 24, 49, 29, 51, 29, 52, 30, 53, 54, 31, 55, 56, 33, 57, 58, 34, 59, 60, 61, 62, 35, 63, 64, 36, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 16, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 14, bottom 9, below 40, 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 }, conformers { { x { { -35951, 10, -4 }, { -15825, 10, -4 }, { -39241, 10, -4 }, { 11786, 10, -4 }, { -58558, 10, -4 }, { 9854, 10, -4 }, { 1781, 10, -4 }, { 33814, 10, -4 }, { -17642, 10, -4 }, { -19616, 10, -4 }, { -2456, 10, -4 }, { -5677, 10, -4 }, { -30327, 10, -4 }, { 839, 10, -4 }, { 16178, 10, -4 }, { -22677, 10, -4 }, { -28904, 10, -4 }, { 20186, 10, -4 }, { -41598, 10, -4 }, { 8673, 10, -4 }, { -3965, 10, -4 }, { -38899, 10, -4 }, { -51575, 10, -4 }, { -4993, 10, -3 }, { 117, 10, -2 }, { -938, 10, -4 }, { 39246, 10, -4 }, { 43603, 10, -4 }, { 6894, 10, -4 }, { 39333, 10, -4 }, { 49588, 10, -4 }, { -51722, 10, -4 }, { 45269, 10, -4 }, { 60071, 10, -4 }, { 4578, 10, -3 }, { 66288, 10, -4 }, { 4618, 10, -4 }, { -23256, 10, -4 }, { -22556, 10, -4 }, { 2375, 10, -4 }, { -6033, 10, -4 }, { -116, 10, -3 }, { 19111, 10, -4 }, { 21498, 10, -4 }, { -2029, 10, -3 }, { -42695, 10, -4 }, { 12492, 10, -4 }, { -9985, 10, -4 }, { -60283, 10, -4 }, { -39435, 10, -4 }, { 17809, 10, -4 }, { -497, 10, -3 }, { 33017, 10, -4 }, { 49317, 10, -4 }, { 51574, 10, -4 }, { 39229, 10, -4 }, { 45072, 10, -4 }, { 29098, 10, -4 }, { 5423, 10, -3 }, { 41727, 10, -4 }, { -49717, 10, -4 }, { -58274, 10, -4 }, { 39272, 10, -4 }, { 5541, 10, -3 }, { 6797, 10, -3 }, { 55448, 10, -4 }, { 35753, 10, -4 }, { 50027, 10, -4 }, { 52, 10, -1 }, { 58683, 10, -4 }, { 7373, 10, -3 }, { 71278, 10, -4 }, { 7942, 10, -4 }, { -6333, 10, -4 }, { 8661, 10, -4 } }, y { { -17358, 10, -4 }, { -26948, 10, -4 }, { 16694, 10, -4 }, { 20277, 10, -4 }, { 26852, 10, -4 }, { -54917, 10, -4 }, { 661, 10, -4 }, { 17535, 10, -4 }, { -10879, 10, -4 }, { 4083, 10, -4 }, { -12621, 10, -4 }, { 10321, 10, -4 }, { 1033, 10, -3 }, { -23944, 10, -4 }, { 2825, 10, -4 }, { -19329, 10, -4 }, { 10143, 10, -4 }, { 14307, 10, -4 }, { 16256, 10, -4 }, { -3465, 10, -3 }, { -23647, 10, -4 }, { 15944, 10, -4 }, { 22064, 10, -4 }, { 21745, 10, -4 }, { -45058, 10, -4 }, { -34056, 10, -4 }, { 28325, 10, -4 }, { 10375, 10, -4 }, { -44762, 10, -4 }, { 41718, 10, -4 }, { -158, 10, -3 }, { 23622, 10, -4 }, { 52991, 10, -4 }, { -8962, 10, -4 }, { 66076, 10, -4 }, { -20453, 10, -4 }, { -5398, 10, -3 }, { -14041, 10, -4 }, { 547, 10, -3 }, { -14507, 10, -4 }, { 20286, 10, -4 }, { 11333, 10, -4 }, { 4808, 10, -4 }, { -6054, 10, -4 }, { 5742, 10, -4 }, { 16386, 10, -4 }, { -35015, 10, -4 }, { -15375, 10, -4 }, { 26639, 10, -4 }, { -22785, 10, -4 }, { -53369, 10, -4 }, { -3318, 10, -3 }, { 29223, 10, -4 }, { 25595, 10, -4 }, { 17383, 10, -4 }, { 7088, 10, -4 }, { 40779, 10, -4 }, { 4435, 10, -3 }, { 1864, 10, -4 }, { -8603, 10, -4 }, { 32918, 10, -4 }, { 17305, 10, -4 }, { 5436, 10, -3 }, { 50303, 10, -4 }, { -2001, 10, -4 }, { -12856, 10, -4 }, { 69193, 10, -4 }, { 74, 10, -1 }, { 65103, 10, -4 }, { -2775, 10, -3 }, { -25606, 10, -4 }, { -16824, 10, -4 }, { -62888, 10, -4 }, { -54127, 10, -4 }, { -45301, 10, -4 } }, z { { -27879, 10, -4 }, { -32626, 10, -4 }, { 25991, 10, -4 }, { 6927, 10, -4 }, { 15773, 10, -4 }, { 22864, 10, -4 }, { -8, 10, -1 }, { 239, 10, -4 }, { -1464, 10, -3 }, { -17784, 10, -4 }, { -12795, 10, -4 }, { -16143, 10, -4 }, { -9027, 10, -4 }, { -3256, 10, -4 }, { -8976, 10, -4 }, { -25969, 10, -4 }, { 4867, 10, -4 }, { 137, 10, -4 }, { -14989, 10, -4 }, { -7569, 10, -4 }, { 9837, 10, -4 }, { 12406, 10, -4 }, { -7123, 10, -4 }, { 6572, 10, -4 }, { 1208, 10, -4 }, { 18614, 10, -4 }, { 8461, 10, -4 }, { -7848, 10, -4 }, { 143, 10, -2 }, { 1168, 10, -4 }, { -51, 10, -3 }, { 28052, 10, -4 }, { 9645, 10, -4 }, { -8864, 10, -4 }, { 1911, 10, -4 }, { -1079, 10, -4 }, { 36104, 10, -4 }, { -5767, 10, -4 }, { -28281, 10, -4 }, { -22493, 10, -4 }, { -11623, 10, -4 }, { -26107, 10, -4 }, { -19331, 10, -4 }, { -5462, 10, -4 }, { 9739, 10, -4 }, { -25804, 10, -4 }, { -17736, 10, -4 }, { 13468, 10, -4 }, { -11679, 10, -4 }, { -35269, 10, -4 }, { -2208, 10, -4 }, { 28645, 10, -4 }, { 17441, 10, -4 }, { 11811, 10, -4 }, { -1063, 10, -3 }, { -173, 10, -2 }, { -8135, 10, -4 }, { -1788, 10, -4 }, { 8819, 10, -4 }, { 2471, 10, -4 }, { 33503, 10, -4 }, { 3416, 10, -3 }, { 18717, 10, -4 }, { 12821, 10, -4 }, { -11914, 10, -4 }, { -18008, 10, -4 }, { -1185, 10, -4 }, { 8151, 10, -4 }, { -7044, 10, -4 }, { 188, 10, -3 }, { -7231, 10, -4 }, { 7963, 10, -4 }, { 41532, 10, -4 }, { 3612, 10, -3 }, { 41424, 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 "00026F6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 928375, 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 { 7126, 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 { "12107183 9 18131069290919356484", "12788726 201 17767666614245323951", "133893 2 17827041097060667047", "13690498 29 8789234900763088040", "14020679 6 18410302397785840806", "14394314 77 18340475666170965098", "15392192 29 18410018707397426198", "16112460 7 18272371958458888648", "16114785 44 18052545657760352065", "18393751 57 18262519316440872625", "19319366 153 18189906305352415742", "21796203 349 17688040717045202051", "283562 15 18124582344182670647", "437795 51 17971491601913108622", "4616759 239 17399488609162057792", "5265222 85 18041574568088815486", "6371380 46 18409169896798977264", "7288768 16 18269279130654335817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71626, 10, -2 }, { 1218, 10, -2 }, { 868, 10, -2 }, { 285, 10, -2 }, { 522, 10, -2 }, { 118, 10, -2 }, { -67, 10, -2 }, { -1606, 10, -2 }, { -187, 10, -2 }, { 99, 10, -1 }, { -694, 10, -2 }, { -388, 10, -2 }, { 294, 10, -2 }, { -167, 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 { 1510546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4048, 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, 17, 2, 10, 22, 15, 23, 27, 3, 13, 26, 33, 5, 29, 8, 7, 20, 9, 19, 18, 31, 21, 14, 12, 4, 24, 25, 16, 30, 32, 6, 28, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.65", "10 0.14", "11 0.41", "12 0.27", "13 -0.14", "14 -0.14", "15 0.33", "16 0.66", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.3", "28 0.3", "29 0.08", "3 -0.36", "32 0.56", "37 0.28", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.5", "51 0.15", "52 0.15", "6 -0.36", "7 -0.81", "8 -0.66", "9 0.06" } }, { 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 { 146, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "3 1 2 16 anion", "5 3 5 22 24 32 rings", "5 7 9 10 11 12 rings", "6 13 17 19 22 23 24 rings", "6 14 20 21 25 26 29 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }