PC-Compounds ::= { { id { id cid 70641056 }, 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 { o, o, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 35, 36 }, aid2 { 9, 66, 27, 31, 29, 32, 31, 35, 32, 33, 76, 34, 77, 36, 78, 10, 12, 19, 11, 18, 37, 13, 15, 38, 16, 17, 24, 14, 22, 25, 20, 23, 39, 16, 40, 41, 42, 43, 21, 28, 44, 20, 45, 46, 21, 47, 48, 49, 50, 51, 52, 26, 53, 54, 27, 55, 56, 57, 58, 59, 60, 61, 62, 27, 63, 64, 65, 29, 30, 67, 68, 32, 69, 33, 70, 34, 71, 36, 72, 36, 73, 74, 75 }, order { single, single, 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, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 17, bottom 16, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 22, bottom 14, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 23, bottom 20, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 28, bottom 21, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 26, bottom 23, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 2, top 4, bottom 33, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 31, bottom 34, below 71, parity any, type tetrahedral }, tetrahedral { center 34, above 7, top 33, bottom 36, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 8, top 35, bottom 34, below 75, 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 { { 28644, 10, -4 }, { -41035, 10, -4 }, { 69084, 10, -4 }, { -5552, 10, -3 }, { 87914, 10, -4 }, { -68211, 10, -4 }, { -85275, 10, -4 }, { -85623, 10, -4 }, { 29354, 10, -4 }, { 15153, 10, -4 }, { 11917, 10, -4 }, { 40767, 10, -4 }, { -2584, 10, -4 }, { -13265, 10, -4 }, { 23068, 10, -4 }, { 36765, 10, -4 }, { 42853, 10, -4 }, { 4146, 10, -4 }, { 33873, 10, -4 }, { -9565, 10, -4 }, { 41758, 10, -4 }, { -3681, 10, -4 }, { -2744, 10, -3 }, { 5375, 10, -3 }, { -5522, 10, -4 }, { -1784, 10, -3 }, { -28029, 10, -4 }, { 5531, 10, -3 }, { 55556, 10, -4 }, { 67248, 10, -4 }, { -51051, 10, -4 }, { 76125, 10, -4 }, { -62821, 10, -4 }, { -73631, 10, -4 }, { -6483, 10, -3 }, { -77362, 10, -4 }, { 14923, 10, -4 }, { 12134, 10, -4 }, { -13672, 10, -4 }, { 23362, 10, -4 }, { 21194, 10, -4 }, { 44291, 10, -4 }, { 36651, 10, -4 }, { 34459, 10, -4 }, { 3955, 10, -4 }, { 6057, 10, -4 }, { 25608, 10, -4 }, { 40306, 10, -4 }, { -9735, 10, -4 }, { -16985, 10, -4 }, { 51318, 10, -4 }, { 36442, 10, -4 }, { -209, 10, -4 }, { 2847, 10, -4 }, { -31383, 10, -4 }, { -33873, 10, -4 }, { 57772, 10, -4 }, { 51941, 10, -4 }, { 616, 10, -2 }, { -3924, 10, -4 }, { -15813, 10, -4 }, { 889, 10, -4 }, { -20846, 10, -4 }, { -1796, 10, -3 }, { -26015, 10, -4 }, { 27276, 10, -4 }, { 48893, 10, -4 }, { 53323, 10, -4 }, { 70408, 10, -4 }, { -46915, 10, -4 }, { -59506, 10, -4 }, { -70091, 10, -4 }, { -6752, 10, -3 }, { -59963, 10, -4 }, { -8311, 10, -3 }, { -69717, 10, -4 }, { -82598, 10, -4 }, { -87828, 10, -4 } }, y { { 31635, 10, -4 }, { -14626, 10, -4 }, { -26175, 10, -4 }, { 359, 10, -3 }, { -18041, 10, -4 }, { -22108, 10, -4 }, { -139, 10, -2 }, { 14677, 10, -4 }, { 18657, 10, -4 }, { 12098, 10, -4 }, { 7481, 10, -4 }, { 10238, 10, -4 }, { 1293, 10, -4 }, { 10839, 10, -4 }, { -188, 10, -3 }, { 4769, 10, -4 }, { -79, 10, -3 }, { 21719, 10, -4 }, { 19569, 10, -4 }, { 15203, 10, -4 }, { 6732, 10, -4 }, { -12791, 10, -4 }, { 479, 10, -3 }, { 18518, 10, -4 }, { -25, 10, -4 }, { -18566, 10, -4 }, { -9108, 10, -4 }, { -8969, 10, -4 }, { -21683, 10, -4 }, { -621, 10, -3 }, { -6462, 10, -4 }, { -17171, 10, -4 }, { -15046, 10, -4 }, { -6199, 10, -4 }, { 12595, 10, -4 }, { 5348, 10, -4 }, { 3261, 10, -4 }, { 16457, 10, -4 }, { 19975, 10, -4 }, { -11111, 10, -4 }, { -4862, 10, -4 }, { -226, 10, -3 }, { 13021, 10, -4 }, { -7857, 10, -4 }, { 30806, 10, -4 }, { 24937, 10, -4 }, { 20703, 10, -4 }, { 28332, 10, -4 }, { 6734, 10, -4 }, { 22393, 10, -4 }, { 9451, 10, -4 }, { 562, 10, -4 }, { -12454, 10, -4 }, { -19914, 10, -4 }, { 4421, 10, -4 }, { 11859, 10, -4 }, { 22476, 10, -4 }, { 27081, 10, -4 }, { 12544, 10, -4 }, { 9522, 10, -4 }, { -3078, 10, -4 }, { -751, 10, -3 }, { -21099, 10, -4 }, { -2811, 10, -3 }, { -8532, 10, -4 }, { 30615, 10, -4 }, { -29191, 10, -4 }, { -20469, 10, -4 }, { 2255, 10, -4 }, { -1529, 10, -4 }, { -22719, 10, -4 }, { -2134, 10, -4 }, { 20126, 10, -4 }, { 1805, 10, -3 }, { 1517, 10, -4 }, { -15712, 10, -4 }, { -21205, 10, -4 }, { 21809, 10, -4 } }, z { { -286, 10, -3 }, { -3532, 10, -4 }, { -86, 10, -4 }, { -6682, 10, -4 }, { 10346, 10, -4 }, { -4049, 10, -4 }, { 16243, 10, -4 }, { 10988, 10, -4 }, { 3011, 10, -4 }, { 1855, 10, -4 }, { -12628, 10, -4 }, { -348, 10, -3 }, { -14279, 10, -4 }, { -7992, 10, -4 }, { -17686, 10, -4 }, { -17286, 10, -4 }, { 7289, 10, -4 }, { 6729, 10, -4 }, { 17764, 10, -4 }, { 6262, 10, -4 }, { 20658, 10, -4 }, { -7772, 10, -4 }, { -7979, 10, -4 }, { -5564, 10, -4 }, { -29494, 10, -4 }, { -7895, 10, -4 }, { -1673, 10, -4 }, { 6105, 10, -4 }, { -1409, 10, -4 }, { 11284, 10, -4 }, { 247, 10, -3 }, { 7374, 10, -4 }, { 7172, 10, -4 }, { 13409, 10, -4 }, { -713, 10, -4 }, { 4098, 10, -4 }, { 8355, 10, -4 }, { -18984, 10, -4 }, { -14101, 10, -4 }, { -11812, 10, -4 }, { -28047, 10, -4 }, { -21004, 10, -4 }, { -2454, 10, -3 }, { 7103, 10, -4 }, { 586, 10, -4 }, { 17013, 10, -4 }, { 2483, 10, -3 }, { 19251, 10, -4 }, { 13209, 10, -4 }, { 9952, 10, -4 }, { 2522, 10, -3 }, { 28005, 10, -4 }, { 2617, 10, -4 }, { -12952, 10, -4 }, { -18207, 10, -4 }, { -2634, 10, -4 }, { 3813, 10, -4 }, { -12162, 10, -4 }, { -10332, 10, -4 }, { -34631, 10, -4 }, { -3157, 10, -3 }, { -34248, 10, -4 }, { -18137, 10, -4 }, { -2479, 10, -4 }, { 9097, 10, -4 }, { -12422, 10, -4 }, { 2942, 10, -4 }, { -12026, 10, -4 }, { 17122, 10, -4 }, { 1139, 10, -3 }, { 14247, 10, -4 }, { 22965, 10, -4 }, { -8202, 10, -4 }, { 7472, 10, -4 }, { -4417, 10, -4 }, { -11212, 10, -4 }, { 22077, 10, -4 }, { 4756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435E5A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1225534, 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 { 86556, 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 { "10076449 9 14851608760668049750", "10533779 47 18130236968922721843", "10673678 19 8862649218891874426", "10692045 39 18411700993629802891", "11135609 12 18410565189971169072", "11456790 92 17846501422116418833", "117089 54 17910679766161249094", "11991303 11 13409285827571214199", "12107183 9 18343863329144870887", "12422481 6 17846489348715702221", "12633257 1 15913032262756159680", "13150687 139 11025798644799346616", "13533116 47 18335420201251670824", "13617811 41 10665230375578926566", "13673619 4 17822286877717385468", "13782708 43 18259980509462801287", "13811026 1 18273214175785587255", "14347424 109 18201154442442970296", "1454969 45 8358257038483503811", "14675019 173 17894911815286887749", "14767858 380 13190339050075123492", "14856354 85 15791735218117202651", "14931854 50 12829484810391925430", "150020 25 8646765616667433842", "15064986 96 17631451155813624886", "15183329 4 15769783463925767345", "15419008 145 18342741763419472689", "15779827 34 16842483325009170382", "16994733 274 12535637059436016419", "19301679 30 18128256684762930166", "19841028 212 17823693054685683890", "20511986 3 13973968675583816341", "20554085 129 14117796912283122190", "21049683 271 10881409733677861679", "21057603 130 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label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 2428, 10, -2 }, { 252, 10, -2 }, { 176, 10, -2 }, { 2453, 10, -2 }, { 7, 10, -2 }, { 52, 10, -2 }, { -1158, 10, -2 }, { -1281, 10, -2 }, { -23, 10, -1 }, { -38, 10, -2 }, { -47, 10, -2 }, { 12, 10, -2 }, { -34, 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 { 149482, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 63, 37, 106, 89, 14, 103, 95, 99, 76, 71, 115, 55, 28, 87, 65, 10, 74, 105, 107, 35, 69, 120, 4, 82, 85, 23, 56, 97, 33, 116, 79, 98, 100, 73, 121, 88, 38, 48, 61, 16, 29, 47, 40, 94, 72, 45, 5, 44, 122, 18, 77, 91, 41, 110, 108, 21, 123, 60, 9, 59, 84, 78, 67, 30, 80, 34, 3, 42, 104, 62, 102, 20, 24, 83, 81, 93, 32, 36, 25, 68, 46, 13, 92, 119, 54, 111, 70, 27, 12, 57, 109, 90, 51, 39, 50, 26, 22, 117, 58, 19, 8, 6, 112, 101, 96, 17, 114, 86, 53, 11, 75, 15, 31, 64, 118, 49, 113, 43, 2, 52, 7, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "17 0.14", "2 -0.56", "27 0.28", "28 -0.28", "29 0.42", "3 -0.43", "30 -0.14", "31 0.56", "32 0.71", "33 0.28", "34 0.28", "35 0.28", "36 0.28", "4 -0.56", "5 -0.57", "6 -0.68", "66 0.4", "69 0.15", "7 -0.68", "76 0.4", "77 0.4", "78 0.4", "8 -0.68", "9 0.28" } }, { 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 { 68, 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 { "17", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "5 3 28 29 30 32 rings", "5 9 12 17 19 21 rings", "6 10 11 13 14 18 20 rings", "6 13 14 22 23 26 27 rings", "6 4 31 33 34 35 36 rings", "6 9 10 11 12 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 12, atom-chiral-def 9, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }