PC-Compounds ::= { { id { id cid 11167344 }, 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 }, element { 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 13, 27, 14, 26, 30, 8, 14, 40, 27, 33, 28, 8, 9, 10, 36, 11, 37, 12, 38, 39, 15, 16, 41, 42, 43, 17, 18, 14, 19, 20, 21, 44, 22, 45, 24, 46, 25, 47, 48, 49, 50, 51, 52, 53, 23, 28, 23, 54, 55, 26, 56, 26, 57, 29, 31, 58, 34, 59, 60, 32, 61, 33, 35, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 7, below 37, 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 }, conformers { { x { { 38219, 10, -4 }, { 36509, 10, -4 }, { -51117, 10, -4 }, { 19355, 10, -4 }, { 30754, 10, -4 }, { -22247, 10, -4 }, { -491, 10, -3 }, { 8872, 10, -4 }, { -3315, 10, -4 }, { -15816, 10, -4 }, { 807, 10, -3 }, { -16075, 10, -4 }, { 42129, 10, -4 }, { 32574, 10, -4 }, { -14568, 10, -4 }, { -27045, 10, -4 }, { -2495, 10, -3 }, { -18977, 10, -4 }, { 41204, 10, -4 }, { 56479, 10, -4 }, { -24549, 10, -4 }, { -37026, 10, -4 }, { -35778, 10, -4 }, { -36728, 10, -4 }, { -30754, 10, -4 }, { -3963, 10, -3 }, { 3856, 10, -3 }, { -23279, 10, -4 }, { 46737, 10, -4 }, { -56911, 10, -4 }, { 46913, 10, -4 }, { 39019, 10, -4 }, { 31188, 10, -4 }, { -71909, 10, -4 }, { 39002, 10, -4 }, { -8066, 10, -4 }, { 1196, 10, -3 }, { 4341, 10, -4 }, { 288, 10, -4 }, { 16877, 10, -4 }, { 1113, 10, -4 }, { 4823, 10, -4 }, { 17862, 10, -4 }, { -583, 10, -3 }, { -2817, 10, -3 }, { -22773, 10, -4 }, { -12121, 10, -4 }, { 48635, 10, -4 }, { 42903, 10, -4 }, { 31478, 10, -4 }, { 6299, 10, -3 }, { 57374, 10, -4 }, { 60537, 10, -4 }, { -45771, 10, -4 }, { -43643, 10, -4 }, { -43582, 10, -4 }, { -32502, 10, -4 }, { 52844, 10, -4 }, { -55062, 10, -4 }, { -52759, 10, -4 }, { 53249, 10, -4 }, { 24824, 10, -4 }, { -74349, 10, -4 }, { -76191, 10, -4 }, { -76681, 10, -4 }, { 40686, 10, -4 }, { 29372, 10, -4 }, { 4687, 10, -3 } }, y { { -13866, 10, -4 }, { 18852, 10, -4 }, { -32789, 10, -4 }, { 7266, 10, -4 }, { -5316, 10, -4 }, { 45645, 10, -4 }, { 9568, 10, -4 }, { 16449, 10, -4 }, { -2949, 10, -4 }, { 19039, 10, -4 }, { 27923, 10, -4 }, { -10928, 10, -4 }, { -1623, 10, -4 }, { 9272, 10, -4 }, { 25319, 10, -4 }, { 2142, 10, -3 }, { -7994, 10, -4 }, { -21206, 10, -4 }, { -3399, 10, -4 }, { 121, 10, -3 }, { 33978, 10, -4 }, { 3008, 10, -3 }, { 36359, 10, -4 }, { -15338, 10, -4 }, { -28551, 10, -4 }, { -25616, 10, -4 }, { -14204, 10, -4 }, { 40416, 10, -4 }, { -23453, 10, -4 }, { -38093, 10, -4 }, { -23589, 10, -4 }, { -14599, 10, -4 }, { -5745, 10, -4 }, { -3906, 10, -3 }, { -14477, 10, -4 }, { 5761, 10, -4 }, { 20927, 10, -4 }, { -9711, 10, -4 }, { -57, 10, -4 }, { -669, 10, -4 }, { 35723, 10, -4 }, { 24274, 10, -4 }, { 32648, 10, -4 }, { 2348, 10, -3 }, { 16604, 10, -4 }, { -17, 10, -3 }, { -23602, 10, -4 }, { -10665, 10, -4 }, { 6064, 10, -4 }, { -7357, 10, -4 }, { -7386, 10, -4 }, { 3503, 10, -4 }, { 9845, 10, -4 }, { 31931, 10, -4 }, { 43081, 10, -4 }, { -13035, 10, -4 }, { -36641, 10, -4 }, { -3039, 10, -3 }, { -31627, 10, -4 }, { -48053, 10, -4 }, { -3072, 10, -3 }, { 1525, 10, -4 }, { -45419, 10, -4 }, { -29189, 10, -4 }, { -43199, 10, -4 }, { -24525, 10, -4 }, { -11025, 10, -4 }, { -7843, 10, -4 } }, z { { -12492, 10, -4 }, { -7014, 10, -4 }, { 3392, 10, -4 }, { -17328, 10, -4 }, { 7726, 10, -4 }, { 33478, 10, -4 }, { -1127, 10, -3 }, { -13558, 10, -4 }, { -2235, 10, -4 }, { -6381, 10, -4 }, { -23645, 10, -4 }, { -734, 10, -4 }, { -18682, 10, -4 }, { -13667, 10, -4 }, { 6012, 10, -4 }, { -14306, 10, -4 }, { 962, 10, -3 }, { -9706, 10, -4 }, { -33827, 10, -4 }, { -143, 10, -2 }, { 10478, 10, -4 }, { -984, 10, -3 }, { 2553, 10, -4 }, { 11, 10, -1 }, { -8324, 10, -4 }, { 2029, 10, -4 }, { 1183, 10, -4 }, { 23169, 10, -4 }, { 7475, 10, -4 }, { -8518, 10, -4 }, { 21378, 10, -4 }, { 28463, 10, -4 }, { 21232, 10, -4 }, { -6697, 10, -4 }, { 43335, 10, -4 }, { -21108, 10, -4 }, { -4019, 10, -4 }, { -6229, 10, -4 }, { 7726, 10, -4 }, { -23149, 10, -4 }, { -20412, 10, -4 }, { -33453, 10, -4 }, { -25005, 10, -4 }, { 12222, 10, -4 }, { -23981, 10, -4 }, { 16829, 10, -4 }, { -1779, 10, -3 }, { -37312, 10, -4 }, { -39068, 10, -4 }, { -36935, 10, -4 }, { -1628, 10, -3 }, { -3621, 10, -4 }, { -19699, 10, -4 }, { -1601, 10, -3 }, { 5897, 10, -4 }, { 1911, 10, -3 }, { -15353, 10, -4 }, { 18, 10, -2 }, { -17188, 10, -4 }, { -10416, 10, -4 }, { 26579, 10, -4 }, { 26181, 10, -4 }, { 1877, 10, -4 }, { -4654, 10, -4 }, { -15625, 10, -4 }, { 47358, 10, -4 }, { 4725, 10, -3 }, { 47058, 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 "00AA667000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109923, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10622 236 18040988540590979043", "10675989 125 17753901819698447717", "11135926 11 15936990556949289958", "12549972 3 17416967214716370922", "12633257 1 18045783386593324524", "12788726 201 18335706078206486675", "13540713 5 18041280985166786718", "13583140 156 15984528998105047220", "13631057 29 18337118972439280196", "13692114 37 18198898116392891061", "14068700 675 18335979852628206031", "14705955 166 18201707423824829346", "15183329 4 18188768470338151591", "15200665 1 18192159187734930843", "15347590 135 18124024891845813256", "15537594 2 17460618934836032956", "19319366 153 17098374993559064860", "21703447 108 18192710261539581685", "244849 19 17203046258001466566", "345986 75 18335979874002958371", "44880168 125 17394144557633933474", "56633871 153 17463113653299487066", "6609424 69 13756982280260677906", "6697151 62 18053935428275196199", "86090 222 16380312845244627274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68773, 10, -2 }, { 1303, 10, -2 }, { 587, 10, -2 }, { 336, 10, -2 }, { 115, 10, -2 }, { 208, 10, -2 }, { -257, 10, -2 }, { -1413, 10, -2 }, { 49, 10, -2 }, { 12, 10, 0 }, { -215, 10, -2 }, { -504, 10, -2 }, { 107, 10, -2 }, { -521, 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 { 1456026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3814, 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, 110, 77, 9, 27, 138, 120, 133, 107, 92, 129, 108, 55, 28, 40, 71, 16, 97, 61, 59, 56, 31, 37, 118, 26, 117, 91, 70, 96, 101, 30, 119, 13, 135, 121, 52, 136, 39, 60, 82, 68, 22, 93, 114, 50, 4, 46, 64, 141, 112, 122, 116, 75, 98, 131, 113, 109, 140, 14, 43, 10, 44, 65, 80, 49, 126, 104, 25, 67, 105, 139, 76, 128, 41, 21, 19, 15, 73, 111, 24, 34, 81, 6, 33, 57, 35, 88, 38, 134, 130, 69, 66, 78, 53, 137, 102, 62, 125, 123, 58, 7, 127, 12, 74, 17, 32, 3, 85, 5, 29, 42, 63, 72, 87, 132, 79, 84, 106, 54, 124, 48, 20, 86, 99, 47, 115, 8, 100, 83, 11, 95, 89, 2, 90, 94, 18, 36, 103, 23, 51, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.14", "12 -0.14", "13 0.34", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "21 0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.39", "28 0.48", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.14", "33 0.16", "35 0.14", "4 -0.73", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.56", "61 0.15", "62 0.15", "7 0.14", "8 0.3", "9 0.14" } }, { 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 { 11, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "3 13 19 20 hydrophobe", "6 10 15 16 21 22 23 rings", "6 12 17 18 24 25 26 rings", "6 5 27 29 31 32 33 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }