PC-Compounds ::= { { id { id cid 66525149 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 9, 12, 14, 8, 11, 30, 14, 15, 33, 7, 8, 9, 20, 10, 21, 22, 23, 24, 25, 26, 12, 27, 28, 13, 14, 29, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 36 }, order { 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 14, below 29, 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 }, conformers { { x { { -45127, 10, -4 }, { 5241, 10, -3 }, { 1192, 10, -4 }, { 4545, 10, -4 }, { -19956, 10, -4 }, { 28675, 10, -4 }, { 31304, 10, -4 }, { 16687, 10, -4 }, { 41222, 10, -4 }, { 44045, 10, -4 }, { -6926, 10, -4 }, { 55647, 10, -4 }, { -20078, 10, -4 }, { -7566, 10, -4 }, { -27327, 10, -4 }, { -25394, 10, -4 }, { -39907, 10, -4 }, { -38129, 10, -4 }, { -45317, 10, -4 }, { 26605, 10, -4 }, { 32349, 10, -4 }, { 22934, 10, -4 }, { 18838, 10, -4 }, { 15373, 10, -4 }, { 43645, 10, -4 }, { 39693, 10, -4 }, { 42303, 10, -4 }, { 46478, 10, -4 }, { -6633, 10, -4 }, { 3017, 10, -4 }, { 58348, 10, -4 }, { 64468, 10, -4 }, { -23222, 10, -4 }, { -19795, 10, -4 }, { -45425, 10, -4 }, { -55216, 10, -4 } }, y { { 30831, 10, -4 }, { 1026, 10, -3 }, { -28524, 10, -4 }, { 771, 10, -4 }, { -21667, 10, -4 }, { 5402, 10, -4 }, { 97, 10, -4 }, { -1555, 10, -4 }, { 3794, 10, -4 }, { 6213, 10, -4 }, { -5598, 10, -4 }, { 4606, 10, -4 }, { 24, 10, -4 }, { -20094, 10, -4 }, { -9879, 10, -4 }, { 12678, 10, -4 }, { -7661, 10, -4 }, { 15191, 10, -4 }, { 511, 10, -3 }, { 16167, 10, -4 }, { -10827, 10, -4 }, { 2383, 10, -4 }, { -12259, 10, -4 }, { 2332, 10, -4 }, { -6765, 10, -4 }, { 8445, 10, -4 }, { 16896, 10, -4 }, { 1597, 10, -4 }, { -5594, 10, -4 }, { 10848, 10, -4 }, { -5942, 10, -4 }, { 9835, 10, -4 }, { -30212, 10, -4 }, { 20381, 10, -4 }, { -1545, 10, -3 }, { 7165, 10, -4 } }, z { { -1721, 10, -4 }, { -5615, 10, -4 }, { -4115, 10, -4 }, { -1713, 10, -4 }, { 3477, 10, -4 }, { -3077, 10, -4 }, { 11064, 10, -4 }, { -9434, 10, -4 }, { -11701, 10, -4 }, { 16807, 10, -4 }, { -7977, 10, -4 }, { 708, 10, -3 }, { -3466, 10, -4 }, { -2866, 10, -4 }, { 3139, 10, -4 }, { -5117, 10, -4 }, { 8368, 10, -4 }, { 89, 10, -4 }, { 6779, 10, -4 }, { -2234, 10, -4 }, { 10839, 10, -4 }, { 17758, 10, -4 }, { -10318, 10, -4 }, { -19616, 10, -4 }, { -13422, 10, -4 }, { -21498, 10, -4 }, { 18593, 10, -4 }, { 26434, 10, -4 }, { -18939, 10, -4 }, { -1212, 10, -4 }, { 5798, 10, -4 }, { 1091, 10, -3 }, { 783, 10, -3 }, { -10323, 10, -4 }, { 13502, 10, -4 }, { 1079, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F717DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40892, 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 { 40685, 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 17560795571822434572", "10912923 1 17530965821614163660", "11045515 52 11815900054370045939", "11552529 35 16879928575337166890", "12107183 9 17754162094732078256", "12236239 1 17603867831833871100", "12390115 104 18270415892728356417", "12403259 415 18270411494354388535", "12500047 106 18272930561746715398", "12596602 18 17313388971256471632", "12670546 177 11600006556946649682", "12788726 201 17536333761582272330", "12969540 114 17131828755129257125", "13140716 1 18046923846639844995", "13540713 4 18119828919540720215", "13544653 18 13190341266125390902", "13740256 8 9078819793297483629", "14251732 14 8862649266173379848", "14341114 328 17458065962661232560", "14420673 8 18116429233624726490", "15042514 8 18120944055822266827", "15375358 24 17775004613595208484", "17980427 23 17967538969696518573", "1813 80 15791735165986978870", "18186145 218 17489590069104687346", "19078846 21 18260543455237501036", "193927 3 11746943057404778857", "19784866 170 18335989670786307381", "19862831 5 12679466386956333718", "200 152 14273729685488012167", "20300324 65 10519992573161124262", "20432913 95 15068339020994431496", "20645477 56 18130791191248551806", "20645477 70 16415211057279638084", "21033648 29 18130779066767249072", "21065198 48 17894628149712552160", "212916 134 18341602716200504922", "23402539 116 18343295989750470373", "23559900 14 18201168676465333534", "2838139 119 17488737857626162609", "2916195 48 18059850679650094576", "314173 85 11458423522658978999", "4028521 119 17704071780738867536", "495365 180 17489864908879457798", "5104073 3 18190752934006238155", "5352402 22 14779264185674078008", "5385378 56 18198634245870052195", "573450 72 18187078490315191714", "7226269 152 17988920068341274856", "7808743 9 18338802346353306812", "90316 7 17167864128170562653", "9862522 239 18261662693375365093", "9981440 41 18335705997166195315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37118, 10, -2 }, { 1186, 10, -2 }, { 235, 10, -2 }, { 114, 10, -2 }, { 941, 10, -2 }, { 24, 10, -2 }, { -2, 10, -1 }, { -722, 10, -2 }, { -265, 10, -2 }, { -328, 10, -2 }, { 2, 10, -1 }, { 114, 10, -2 }, { -1, 10, -1 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78205, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 21, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 163, 99, 162, 137, 164, 17, 159, 141, 140, 165, 18, 64, 156, 81, 170, 71, 91, 145, 14, 55, 9, 77, 67, 143, 92, 61, 115, 175, 147, 27, 134, 108, 30, 66, 80, 58, 124, 3, 56, 105, 139, 2, 171, 93, 128, 160, 37, 155, 82, 166, 133, 151, 85, 107, 172, 118, 120, 106, 4, 126, 13, 90, 29, 28, 103, 63, 129, 15, 144, 6, 111, 169, 97, 5, 26, 48, 177, 174, 22, 57, 53, 78, 31, 153, 96, 146, 12, 158, 130, 117, 110, 157, 52, 7, 42, 122, 119, 178, 89, 168, 136, 36, 38, 142, 10, 161, 68, 59, 100, 60, 62, 33, 86, 87, 50, 167, 127, 34, 74, 25, 35, 32, 150, 152, 65, 148, 46, 83, 135, 94, 23, 11, 49, 8, 121, 109, 43, 176, 84, 102, 24, 51, 132, 70, 47, 40, 79, 98, 54, 101, 45, 20, 138, 44, 21, 41, 39, 173, 16, 69, 123, 19, 149, 76, 179, 154, 112, 72, 88, 73, 114, 125, 131, 95, 113, 75, 116, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "11 0.47", "12 0.28", "13 -0.14", "14 0.57", "15 0.12", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.56", "3 -0.57", "30 0.36", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 -0.55", "8 0.27", "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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "5 5 11 13 14 15 rings", "6 13 15 16 17 18 19 rings", "6 2 6 7 9 10 12 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }