PC-Compounds ::= { { id { id cid 119258 }, 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 }, element { o, o, o, 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, 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, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31 }, aid2 { 15, 16, 15, 17, 12, 43, 13, 44, 14, 45, 18, 23, 20, 24, 51, 29, 52, 30, 53, 32, 54, 13, 14, 33, 15, 34, 16, 35, 36, 19, 37, 18, 20, 38, 21, 39, 40, 41, 42, 22, 25, 26, 23, 24, 27, 28, 30, 46, 31, 47, 29, 48, 29, 49, 32, 32, 50 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 19, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 18, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 21, below 39, parity clockwise, 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 }, conformers { { x { { -18047, 10, -4 }, { -7991, 10, -4 }, { -49321, 10, -4 }, { -41278, 10, -4 }, { -37147, 10, -4 }, { 21722, 10, -4 }, { 11717, 10, -4 }, { 36902, 10, -4 }, { 6797, 10, -3 }, { -15941, 10, -4 }, { -27415, 10, -4 }, { -35925, 10, -4 }, { -31802, 10, -4 }, { -34926, 10, -4 }, { -18143, 10, -4 }, { -21047, 10, -4 }, { 4253, 10, -4 }, { 9019, 10, -4 }, { -20052, 10, -4 }, { 14573, 10, -4 }, { -733, 10, -4 }, { 28621, 10, -4 }, { 3138, 10, -3 }, { 39045, 10, -4 }, { -3921, 10, -4 }, { -6474, 10, -4 }, { 44629, 10, -4 }, { 52266, 10, -4 }, { 55054, 10, -4 }, { -12892, 10, -4 }, { -15443, 10, -4 }, { -18652, 10, -4 }, { -29561, 10, -4 }, { -31825, 10, -4 }, { -42866, 10, -4 }, { -16736, 10, -4 }, { -13412, 10, -4 }, { 378, 10, -3 }, { 1015, 10, -3 }, { -27526, 10, -4 }, { -21402, 10, -4 }, { -10247, 10, -4 }, { -51635, 10, -4 }, { -40315, 10, -4 }, { -38133, 10, -4 }, { 575, 10, -4 }, { -4079, 10, -4 }, { 4678, 10, -3 }, { 60429, 10, -4 }, { -1986, 10, -3 }, { 27409, 10, -4 }, { 68059, 10, -4 }, { -2228, 10, -3 }, { -30371, 10, -4 } }, y { { 20123, 10, -4 }, { 6849, 10, -4 }, { 15004, 10, -4 }, { 3429, 10, -4 }, { 40664, 10, -4 }, { -14728, 10, -4 }, { 25071, 10, -4 }, { 31427, 10, -4 }, { -4444, 10, -4 }, { -41897, 10, -4 }, { -53272, 10, -4 }, { 16824, 10, -4 }, { 5092, 10, -4 }, { 30067, 10, -4 }, { 7611, 10, -4 }, { 31438, 10, -4 }, { 2228, 10, -4 }, { -10194, 10, -4 }, { 43807, 10, -4 }, { 13171, 10, -4 }, { -21728, 10, -4 }, { 8667, 10, -4 }, { -5023, 10, -4 }, { 17975, 10, -4 }, { -26597, 10, -4 }, { -27412, 10, -4 }, { -9414, 10, -4 }, { 13521, 10, -4 }, { -145, 10, -4 }, { -37199, 10, -4 }, { -38011, 10, -4 }, { -42906, 10, -4 }, { 1713, 10, -3 }, { -4161, 10, -4 }, { 30593, 10, -4 }, { -134, 10, -4 }, { 32388, 10, -4 }, { 43, 10, -3 }, { -7874, 10, -4 }, { 43477, 10, -4 }, { 53042, 10, -4 }, { 44192, 10, -4 }, { 22737, 10, -4 }, { 10865, 10, -4 }, { 48891, 10, -4 }, { -22309, 10, -4 }, { -23701, 10, -4 }, { -20073, 10, -4 }, { 20704, 10, -4 }, { -42364, 10, -4 }, { 33377, 10, -4 }, { -1417, 10, -3 }, { -49215, 10, -4 }, { -55924, 10, -4 } }, z { { -13047, 10, -4 }, { 3859, 10, -4 }, { 1371, 10, -3 }, { -10285, 10, -4 }, { 10875, 10, -4 }, { 1036, 10, -4 }, { 672, 10, -4 }, { 159, 10, -4 }, { 392, 10, -4 }, { -2184, 10, -3 }, { 771, 10, -4 }, { 9181, 10, -4 }, { 273, 10, -4 }, { 1602, 10, -4 }, { -6089, 10, -4 }, { -4813, 10, -4 }, { -1573, 10, -4 }, { 5974, 10, -4 }, { -13699, 10, -4 }, { 7, 10, -3 }, { 4548, 10, -4 }, { 546, 10, -4 }, { 838, 10, -4 }, { 417, 10, -4 }, { -8111, 10, -4 }, { 159, 10, -2 }, { 648, 10, -4 }, { 413, 10, -4 }, { 479, 10, -4 }, { -9424, 10, -4 }, { 14588, 10, -4 }, { 1927, 10, -4 }, { 18114, 10, -4 }, { 6135, 10, -4 }, { -5946, 10, -4 }, { -1373, 10, -3 }, { 3, 10, -1 }, { -12405, 10, -4 }, { 16668, 10, -4 }, { -21704, 10, -4 }, { -8001, 10, -4 }, { -18576, 10, -4 }, { 19136, 10, -4 }, { -16472, 10, -4 }, { 5798, 10, -4 }, { -17028, 10, -4 }, { 25828, 10, -4 }, { 728, 10, -4 }, { 284, 10, -4 }, { 23513, 10, -4 }, { 216, 10, -4 }, { 459, 10, -4 }, { -2087, 10, -3 }, { 9649, 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 "0001D1DA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948923, 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 { 91449, 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 { "10119406 146 18267309729910764630", "10411042 1 17977103792665808730", "11115154 58 17766819999600316535", "11421498 54 17558550201838744321", "12156800 1 17976573750893819383", "12160290 23 18122032507497168979", "12422481 6 18124344793546846235", "12788726 201 18265036110755614075", "13004483 165 17980193407343979714", "13140716 1 18049162460191956952", "13690498 29 18195545885854828646", "13757389 114 18336284383032021300", "138480 1 17112971864356380363", "140371 6 17396703559013667776", "14363568 33 17403753150914188355", "14713325 29 18339923821953834758", "14790565 3 18266181626136734856", "14856354 85 16443928076188535896", "14866123 147 18408601474567149986", "15042514 8 18264772228006729731", "15664445 248 17333938551516846318", "15775530 1 18128001713428413302", "15927050 60 18337108948192014762", "15968369 153 17985536999410420918", "16087824 20 18337953511067054055", "17138139 8 17769050766879181023", "19591789 44 18264767671088386296", "20587220 17 17338191540646515529", "21033648 144 18339069502041343916", "21033648 29 18339348666188785176", "21120745 212 18048896378388688916", "21133410 90 17129877268879005171", "21307412 95 17914357705759852398", "21478907 32 18049723215448751322", "21641784 216 17682406089351179772", "21703447 108 18050552243785790866", "21796203 349 15390103028820593824", "23558518 356 18116437140500437474", "23559900 14 18342173385149114928", "3380486 145 18046361991428285545", "3610482 184 17968674804047157646", "38695281 34 18268146448639983625", "57527306 92 16271655490557900425", "59025328 239 17052713615159868414", "6669772 16 18127693721487049942", "7164475 11 18121500425948165342", "79837 15 18410576171379488985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59398, 10, -2 }, { 978, 10, -2 }, { 683, 10, -2 }, { 12, 10, -1 }, { 1338, 10, -2 }, { 481, 10, -2 }, { 15, 10, -2 }, { -618, 10, -2 }, { -109, 10, -2 }, { -893, 10, -2 }, { 87, 10, -2 }, { -123, 10, -2 }, { 6, 10, -1 }, { -44, 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 { 1301331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 20, 26, 63, 62, 28, 43, 51, 44, 59, 37, 30, 11, 48, 64, 17, 13, 2, 19, 53, 24, 29, 35, 38, 27, 61, 12, 49, 52, 47, 60, 31, 1, 22, 25, 32, 8, 9, 54, 58, 18, 34, 42, 10, 23, 4, 7, 40, 41, 50, 55, 57, 14, 33, 45, 36, 39, 56, 6, 46, 21, 5, 16, 15 } } } } }, 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 -0.56", "10 -0.53", "11 -0.53", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.34", "18 0.42", "2 -0.56", "20 0.42", "21 -0.14", "22 0.09", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.08", "31 -0.15", "32 0.08", "4 -0.68", "43 0.4", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.45", "52 0.45", "53 0.45", "54 0.45", "6 -0.36", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 48, 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 { "18", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 1 12 13 14 15 16 rings", "6 21 25 26 30 31 32 rings", "6 22 23 24 27 28 29 rings", "6 6 17 18 20 22 23 rings" } } }, count { heavy-atom 32, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 210 } } }