PC-Compounds ::= { { id { id cid 3034026 }, 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 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 19, 11, 47, 17, 21, 25, 52, 27, 8, 11, 13, 18, 9, 12, 28, 10, 16, 29, 15, 17, 30, 14, 21, 14, 31, 32, 17, 33, 34, 35, 36, 20, 22, 23, 19, 37, 38, 39, 40, 41, 20, 42, 24, 25, 43, 44, 45, 26, 46, 27, 48, 49, 50, 27, 51 }, order { single, single, single, double, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 16, bottom 20, below 42, 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 }, conformers { { x { { -36593, 10, -4 }, { 32548, 10, -4 }, { -1556, 10, -4 }, { 54992, 10, -4 }, { 60887, 10, -4 }, { -59664, 10, -4 }, { 20409, 10, -4 }, { 10346, 10, -4 }, { -3416, 10, -4 }, { -9525, 10, -4 }, { 33033, 10, -4 }, { 18105, 10, -4 }, { 14683, 10, -4 }, { 32686, 10, -4 }, { -23983, 10, -4 }, { -12792, 10, -4 }, { 866, 10, -4 }, { 22988, 10, -4 }, { -26737, 10, -4 }, { -32549, 10, -4 }, { 46027, 10, -4 }, { -24181, 10, -4 }, { -29807, 10, -4 }, { -43952, 10, -4 }, { 47413, 10, -4 }, { -41121, 10, -4 }, { -49109, 10, -4 }, { 865, 10, -3 }, { -211, 10, -3 }, { -10444, 10, -4 }, { 14408, 10, -4 }, { 17371, 10, -4 }, { 13588, 10, -4 }, { 20976, 10, -4 }, { 39071, 10, -4 }, { 35763, 10, -4 }, { -8546, 10, -4 }, { -13437, 10, -4 }, { 30024, 10, -4 }, { 13884, 10, -4 }, { 27167, 10, -4 }, { -26092, 10, -4 }, { -19641, 10, -4 }, { -34473, 10, -4 }, { -18839, 10, -4 }, { -24531, 10, -4 }, { 399, 10, -2 }, { -50015, 10, -4 }, { 44059, 10, -4 }, { 41576, 10, -4 }, { -44715, 10, -4 }, { 63492, 10, -4 } }, y { { 33736, 10, -4 }, { 2289, 10, -4 }, { -25071, 10, -4 }, { 6378, 10, -4 }, { -19339, 10, -4 }, { -9488, 10, -4 }, { 212, 10, -4 }, { 11147, 10, -4 }, { 9757, 10, -4 }, { -4125, 10, -4 }, { 5158, 10, -4 }, { 24142, 10, -4 }, { -13346, 10, -4 }, { 20501, 10, -4 }, { -6194, 10, -4 }, { 21197, 10, -4 }, { -15125, 10, -4 }, { 13, 10, -4 }, { 19464, 10, -4 }, { 5991, 10, -4 }, { -717, 10, -4 }, { -7278, 10, -4 }, { -19231, 10, -4 }, { 4628, 10, -4 }, { -15742, 10, -4 }, { -20428, 10, -4 }, { -853, 10, -3 }, { 10206, 10, -4 }, { 10394, 10, -4 }, { -4507, 10, -4 }, { 32134, 10, -4 }, { 27707, 10, -4 }, { -14199, 10, -4 }, { -21644, 10, -4 }, { 24144, 10, -4 }, { 25709, 10, -4 }, { 30749, 10, -4 }, { 21671, 10, -4 }, { -7908, 10, -4 }, { -1901, 10, -4 }, { 9436, 10, -4 }, { 19915, 10, -4 }, { -16581, 10, -4 }, { -7148, 10, -4 }, { 919, 10, -4 }, { -28466, 10, -4 }, { 6926, 10, -4 }, { 13058, 10, -4 }, { -20488, 10, -4 }, { -19595, 10, -4 }, { -30095, 10, -4 }, { -15764, 10, -4 } }, z { { -1593, 10, -4 }, { 19671, 10, -4 }, { -10505, 10, -4 }, { -3441, 10, -4 }, { 4553, 10, -4 }, { 15556, 10, -4 }, { -1785, 10, -4 }, { 2602, 10, -4 }, { -4118, 10, -4 }, { -414, 10, -4 }, { 5727, 10, -4 }, { 603, 10, -4 }, { 2483, 10, -4 }, { 4018, 10, -4 }, { -6175, 10, -4 }, { 12, 10, -4 }, { -3703, 10, -4 }, { -17119, 10, -4 }, { -6019, 10, -4 }, { -1942, 10, -4 }, { 1101, 10, -4 }, { -21601, 10, -4 }, { -851, 10, -4 }, { 5072, 10, -4 }, { 2347, 10, -4 }, { 6135, 10, -4 }, { 9385, 10, -4 }, { 13454, 10, -4 }, { -14978, 10, -4 }, { 10568, 10, -4 }, { 7111, 10, -4 }, { -9734, 10, -4 }, { 13349, 10, -4 }, { -865, 10, -4 }, { -4105, 10, -4 }, { 1316, 10, -3 }, { -3325, 10, -4 }, { 10971, 10, -4 }, { -19863, 10, -4 }, { -22878, 10, -4 }, { -20794, 10, -4 }, { -16935, 10, -4 }, { -25178, 10, -4 }, { -25419, 10, -4 }, { -26492, 10, -4 }, { -3085, 10, -4 }, { 24035, 10, -4 }, { 8162, 10, -4 }, { -6896, 10, -4 }, { 10737, 10, -4 }, { 9459, 10, -4 }, { 13213, 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 "002E4BAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846696, 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 { 55929, 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 { "10319926 262 18338784629481108728", "12107183 9 17756417163058034776", "12236239 1 17748829609561521916", "12403259 226 18339635741222158921", "12403259 415 18130782369786951584", "12403814 3 18271804662055806229", "12422481 6 18343589520874525363", "12553582 1 18337661009753695065", "12596602 18 17603305968407104832", "12633257 1 17131555036884497465", "13009979 54 18041007219329701724", "13073987 5 18334573530264724256", "13140716 1 18194969767125306811", "13224815 77 18409163350620023741", "13583140 156 17387666470701718573", "13675066 3 18201714072191167816", "14178342 30 18336551495516605157", "14223421 5 18410580544225973173", "14341114 176 18334580156702884242", "14420673 8 18193839245697062314", "14790565 3 18410580604218956436", "14955137 171 18341338850426274888", "15196674 1 18410008815211829108", "15209289 33 18260266369094660483", "15685185 35 16884157388096724852", "15788980 27 18407755936896966614", "16945 1 18340193202227961990", "17349148 13 17775284984570171150", "17492 89 18336542823835034426", "17844677 252 18335708234485492216", "1813 80 17385441059230455973", "19591789 44 18411134753541210382", "20261772 1 18342739658457670371", "20739085 24 18264781011341762453", "20775438 99 11751197296444401113", "21033648 29 17916848163055585312", "21267235 1 18408611352796264482", "21279426 13 18268149743497325406", "22182313 1 18058740091259172303", "23402539 116 18130493155437013356", "23522609 53 18119845531493715028", "23559900 14 18198901419117064646", "23845131 108 17690575083216428569", "312423 11 17968105243211094205", "335352 9 18339638940967292756", "350125 39 18411423920567283129", "392239 28 18263097629454752499", "4340502 62 14620524444971532615", "460360 51 18055652624133071014", "465052 167 18334304200759441387", "5104073 3 18411410684089838512", "5265222 85 18342746247781632318", "59755656 215 18335420123684309999", "7097593 13 17680693848903849251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52817, 10, -2 }, { 1143, 10, -2 }, { 286, 10, -2 }, { 124, 10, -2 }, { 434, 10, -2 }, { 122, 10, -2 }, { -24, 10, -2 }, { -304, 10, -2 }, { 362, 10, -2 }, { -15, 10, -1 }, { -4, 10, -2 }, { -43, 10, -2 }, { -3, 10, -1 }, { 51, 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 { 1137561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.29", "10 0.06", "11 0.34", "13 0.06", "15 0.28", "17 0.45", "19 0.43", "2 -0.68", "20 -0.28", "21 0.45", "23 -0.29", "24 -0.14", "25 0.34", "26 -0.14", "27 0.54", "3 -0.57", "4 -0.57", "46 0.15", "47 0.4", "48 0.15", "5 -0.68", "51 0.15", "52 0.4", "6 -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 { 32, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 15 20 23 24 26 27 rings", "6 7 8 9 10 13 17 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 27, 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 9 } } }