PC-Compounds ::= { { id { id cid 5184 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 7, 12, 14, 14, 16, 40, 8, 9, 13, 7, 8, 23, 9, 24, 10, 25, 11, 26, 12, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 16, 17, 35, 36, 37, 18, 19, 20, 38, 21, 39, 22, 41, 22, 42, 43 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 6, bottom 10, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 16, bottom 17, below 35, parity any, 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 }, conformers { { x { { 49965, 10, -4 }, { 1202, 10, -4 }, { -8843, 10, -4 }, { -10204, 10, -4 }, { 39394, 10, -4 }, { 40204, 10, -4 }, { 36548, 10, -4 }, { 38562, 10, -4 }, { 32828, 10, -4 }, { 24132, 10, -4 }, { 17758, 10, -4 }, { 13551, 10, -4 }, { 52885, 10, -4 }, { -9354, 10, -4 }, { -21804, 10, -4 }, { -22252, 10, -4 }, { -34404, 10, -4 }, { -40877, 10, -4 }, { -39009, 10, -4 }, { -52436, 10, -4 }, { -50567, 10, -4 }, { -57279, 10, -4 }, { 37073, 10, -4 }, { 30634, 10, -4 }, { 45842, 10, -4 }, { 35562, 10, -4 }, { 22287, 10, -4 }, { 22811, 10, -4 }, { 15167, 10, -4 }, { 12386, 10, -4 }, { 12039, 10, -4 }, { 56968, 10, -4 }, { 52638, 10, -4 }, { 59946, 10, -4 }, { -20896, 10, -4 }, { -30645, 10, -4 }, { -22941, 10, -4 }, { -37335, 10, -4 }, { -33833, 10, -4 }, { -3016, 10, -4 }, { -57631, 10, -4 }, { -54334, 10, -4 }, { -66268, 10, -4 } }, y { { -17255, 10, -4 }, { 4643, 10, -4 }, { -6087, 10, -4 }, { 30014, 10, -4 }, { 7976, 10, -4 }, { -14396, 10, -4 }, { -14755, 10, -4 }, { -58, 10, -4 }, { -62, 10, -3 }, { 2307, 10, -4 }, { 1681, 10, -4 }, { -17, 10, -2 }, { 12163, 10, -4 }, { 156, 10, -3 }, { 9126, 10, -4 }, { 22973, 10, -4 }, { 1035, 10, -4 }, { 25, 10, -2 }, { -7549, 10, -4 }, { -4923, 10, -4 }, { -14974, 10, -4 }, { -1366, 10, -3 }, { -22127, 10, -4 }, { -2276, 10, -3 }, { 2928, 10, -4 }, { 1919, 10, -4 }, { -3391, 10, -4 }, { 12869, 10, -4 }, { 12089, 10, -4 }, { -4559, 10, -4 }, { -12554, 10, -4 }, { 18613, 10, -4 }, { 18191, 10, -4 }, { 3978, 10, -4 }, { 1061, 10, -3 }, { 28891, 10, -4 }, { 22591, 10, -4 }, { 8939, 10, -4 }, { -8654, 10, -4 }, { 25809, 10, -4 }, { -3956, 10, -4 }, { -21786, 10, -4 }, { -19455, 10, -4 } }, z { { -3653, 10, -4 }, { 8353, 10, -4 }, { -9376, 10, -4 }, { 95, 10, -3 }, { -1592, 10, -4 }, { 6412, 10, -4 }, { -7949, 10, -4 }, { 10821, 10, -4 }, { -11707, 10, -4 }, { 15777, 10, -4 }, { -9271, 10, -4 }, { 5232, 10, -4 }, { -5132, 10, -4 }, { 173, 10, -4 }, { 4712, 10, -4 }, { -1908, 10, -4 }, { 2074, 10, -4 }, { -10033, 10, -4 }, { 11859, 10, -4 }, { -12455, 10, -4 }, { 9435, 10, -4 }, { -2722, 10, -4 }, { 13227, 10, -4 }, { -12068, 10, -4 }, { 18431, 10, -4 }, { -21999, 10, -4 }, { 24972, 10, -4 }, { 18496, 10, -4 }, { -11623, 10, -4 }, { -16481, 10, -4 }, { 605, 10, -3 }, { 2728, 10, -4 }, { -14278, 10, -4 }, { -6725, 10, -4 }, { 15567, 10, -4 }, { 189, 10, -3 }, { -12813, 10, -4 }, { -17989, 10, -4 }, { 2134, 10, -3 }, { -406, 10, -3 }, { -21944, 10, -4 }, { 17009, 10, -4 }, { -4615, 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 "0000144000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68782, 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 { 44098, 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 { "10014705 185 7997964670405498211", "10366900 7 18202003252297087658", "11045515 52 17822009809446270653", "11089746 13 13767923554901942492", "11796584 16 17676483978079721283", "12236239 1 17749103396166802034", "12363563 72 18410862074931867569", "12516196 113 18410572929264749169", "12633257 1 16702297970749326487", "128620 24 18334014994857194581", "12916754 54 18340491071221721288", "13533116 47 18335699429728858074", "13544653 18 18131632292301388201", "13583140 156 17845358960599475772", "14251758 9 11959741446859679289", "14341114 328 15123511445345911547", "14528608 73 15791734121919450839", "14849402 71 15266479860322390866", "15183329 4 16298379155057133215", "15375358 24 12179847186403092289", "15788980 27 18201436952337681983", "17349148 13 17967820418323162827", "17492 89 18268150864373324918", "17844677 252 18408889520600840365", "17870717 6 17967251984303341435", "1813 80 18131359634998297501", "18222031 100 18271517693689375329", "18785283 64 16844430799611248848", "19489759 90 17095238129528191533", "19862831 5 17240203222680411897", "200 152 17967249806401046209", "20645477 70 18411422783007676198", "22646028 1 18131350795491034231", "22950370 63 18342179981511934849", "23402539 116 18409730634506572637", "23402655 69 14634871941990046970", "23522609 53 17415870060609403665", "23557571 272 18270118998645103301", "23559900 14 17895471539919854693", "29717793 49 18187081732662247879", "300161 21 16081359770090017883", "3004659 81 17894346670267086610", "312423 11 18338248089060426956", "34797466 226 17894917364399717327", "4340502 62 18341326778117276714", "465052 167 18272375312522053719", "495365 180 12685087103340949168", "5104073 3 18200592497553756856", "5283173 99 17968366867424014909", "7495541 125 17918269853307533928", "960060 61 15213020427620648698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1345, 10, -2 }, { 188, 10, -2 }, { 127, 10, -2 }, { 36, 10, -1 }, { 95, 10, -2 }, { -7, 10, -2 }, { -513, 10, -2 }, { 158, 10, -2 }, { 27, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { -17, 10, -2 }, { 28, 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 { 916463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2343, 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 "2012.02.08" }, value ivec { 1, 43, 139, 71, 42, 122, 153, 102, 18, 138, 84, 156, 24, 36, 17, 28, 131, 59, 145, 62, 130, 47, 88, 154, 132, 163, 147, 69, 121, 179, 161, 165, 5, 146, 141, 167, 162, 144, 158, 89, 173, 51, 73, 93, 177, 109, 44, 166, 76, 159, 53, 98, 50, 68, 120, 61, 157, 129, 77, 119, 48, 133, 143, 12, 82, 142, 108, 11, 7, 74, 30, 124, 75, 169, 2, 96, 180, 95, 117, 8, 63, 112, 116, 136, 31, 168, 26, 128, 57, 35, 21, 13, 60, 34, 27, 106, 81, 92, 37, 178, 80, 52, 174, 101, 29, 79, 87, 148, 40, 65, 58, 100, 176, 150, 94, 9, 45, 14, 55, 97, 70, 46, 135, 125, 104, 151, 86, 25, 66, 152, 107, 115, 164, 72, 64, 105, 113, 127, 83, 39, 175, 149, 33, 103, 90, 91, 3, 20, 114, 49, 56, 160, 23, 85, 126, 32, 6, 155, 170, 54, 137, 99, 171, 123, 19, 22, 16, 172, 38, 111, 110, 140, 78, 67, 118, 10, 15, 4, 134, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.3", "12 0.28", "13 0.27", "14 0.66", "15 0.2", "16 0.28", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.1", "3 -0.57", "38 0.15", "39 0.15", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "5 -0.81", "6 -0.05", "7 -0.05", "8 0.37", "9 0.37" } }, { 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 { 6, 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 cation", "6 1 5 6 7 8 9 rings", "6 17 18 19 20 21 22 rings", "8 5 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }