PC-Compounds ::= { { id { id cid 44202214 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 10, 11, 16, 13, 16, 17, 28, 23, 26, 27, 25, 26, 8, 9, 12, 14, 10, 19, 15, 12, 13, 29, 14, 30, 17, 18, 31, 32, 20, 21, 33, 24, 22, 34, 22, 35, 36, 24, 25, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, triple, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -13452, 10, -4 }, { -48204, 10, -4 }, { -5925, 10, -3 }, { 14916, 10, -4 }, { 21332, 10, -4 }, { 41976, 10, -4 }, { -17972, 10, -4 }, { -24637, 10, -4 }, { -3737, 10, -4 }, { -11, 10, -4 }, { -39414, 10, -4 }, { -25645, 10, -4 }, { -45689, 10, -4 }, { -38714, 10, -4 }, { 13177, 10, -4 }, { -60769, 10, -4 }, { 20213, 10, -4 }, { 18851, 10, -4 }, { 5767, 10, -4 }, { 32924, 10, -4 }, { 31562, 10, -4 }, { 38599, 10, -4 }, { 23219, 10, -4 }, { 13733, 10, -4 }, { 36029, 10, -4 }, { 32859, 10, -4 }, { 9437, 10, -4 }, { 22903, 10, -4 }, { -20911, 10, -4 }, { -43775, 10, -4 }, { -66059, 10, -4 }, { -66812, 10, -4 }, { 13519, 10, -4 }, { 39005, 10, -4 }, { 35982, 10, -4 }, { 48497, 10, -4 }, { 41322, 10, -4 }, { 34053, 10, -4 }, { 7453, 10, -4 }, { 1128, 10, -4 }, { 11012, 10, -4 }, { 17151, 10, -4 }, { 32161, 10, -4 }, { 24724, 10, -4 } }, y { { 2661, 10, -3 }, { -1941, 10, -3 }, { 1827, 10, -4 }, { 25601, 10, -4 }, { -40155, 10, -4 }, { -39141, 10, -4 }, { 1381, 10, -4 }, { 13667, 10, -4 }, { 3103, 10, -4 }, { 16179, 10, -4 }, { -9168, 10, -4 }, { -10393, 10, -4 }, { 2914, 10, -4 }, { 14683, 10, -4 }, { 2197, 10, -3 }, { -12359, 10, -4 }, { 26482, 10, -4 }, { 22993, 10, -4 }, { -7571, 10, -4 }, { 32019, 10, -4 }, { 28529, 10, -4 }, { 33042, 10, -4 }, { -27169, 10, -4 }, { -16518, 10, -4 }, { -26789, 10, -4 }, { -46961, 10, -4 }, { -45855, 10, -4 }, { 30492, 10, -4 }, { -20094, 10, -4 }, { 24208, 10, -4 }, { -13995, 10, -4 }, { -16466, 10, -4 }, { 19512, 10, -4 }, { 35738, 10, -4 }, { 29321, 10, -4 }, { 37349, 10, -4 }, { -18276, 10, -4 }, { -57513, 10, -4 }, { -40724, 10, -4 }, { -44482, 10, -4 }, { -56515, 10, -4 }, { 29008, 10, -4 }, { 24742, 10, -4 }, { 41258, 10, -4 } }, z { { 4809, 10, -4 }, { -316, 10, -3 }, { -655, 10, -4 }, { -1841, 10, -3 }, { 2653, 10, -4 }, { -5469, 10, -4 }, { 1064, 10, -4 }, { 2504, 10, -4 }, { 1916, 10, -4 }, { 3913, 10, -4 }, { -1342, 10, -4 }, { -92, 10, -3 }, { 84, 10, -4 }, { 2039, 10, -4 }, { 5292, 10, -4 }, { -2708, 10, -4 }, { -5873, 10, -4 }, { 17993, 10, -4 }, { 834, 10, -4 }, { -4338, 10, -4 }, { 19529, 10, -4 }, { 8364, 10, -4 }, { -1158, 10, -4 }, { -74, 10, -4 }, { -6139, 10, -4 }, { -128, 10, -4 }, { 8539, 10, -4 }, { -29159, 10, -4 }, { -2077, 10, -4 }, { 3159, 10, -4 }, { -12167, 10, -4 }, { 5462, 10, -4 }, { 26811, 10, -4 }, { -12508, 10, -4 }, { 29418, 10, -4 }, { 9573, 10, -4 }, { -10185, 10, -4 }, { 1927, 10, -4 }, { 17982, 10, -4 }, { 1572, 10, -4 }, { 10371, 10, -4 }, { -3836, 10, -3 }, { -3027, 10, -3 }, { -28283, 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 "02A278E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67273, 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 { 45891, 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 { "10050765 1 18341328917179937977", "10074138 170 17191473099450594608", "1100329 8 17910398282071805817", "11045515 52 17900830340270390444", "11552529 35 17184753494536261486", "11578080 2 17823969052724146949", "11719270 70 18266166426310258283", "11963148 33 17976811314225855835", "12107183 9 17984431733354826009", "12160290 23 17048257346018955166", "12236239 1 17679290017041890689", "12293681 25 18042422368605039235", "12788726 201 17325491003775641410", "12839892 36 18195225935748573505", "12969540 37 18338229367123546602", "13540713 4 18262227838648288261", "13540713 5 18202290169904853593", "13692114 37 17691393536067604875", "138480 1 18340204072964404298", "14028597 1 17560813155423976224", "14863182 85 18265330784187781088", "15927050 60 18127126596398259110", "15968369 26 18188769590707189863", "1813 80 18115867395439242546", "18681886 176 17900818559128683456", "19311894 1 16474011057247690990", "19319366 153 18197496444682451743", "20028762 73 17407960354833300551", "20101258 96 18121794828475769873", "20505436 4 17390501149861864808", "20567600 347 18268147745778194260", "20600515 1 17624701154586803156", "21049683 271 18335994064701453150", "21120745 212 17767982934945880010", "21796203 349 17908464326886187683", "22956985 138 18336539452365166242", "23366157 5 18334296452828128961", "23559900 14 18340476760838824147", "3421961 26 18413385415310063587", "4017518 198 18196096758523620228", "4280585 95 18119521038250544674", "5104073 3 18272662251451162771", "5265222 85 18123753325506548304", "5385378 56 18341617066013301745", "59755656 215 18340206392093997180", "6669772 16 18199750418029280268", "70251023 43 18336831884182789811", "9981440 41 18120935263764983219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 989, 10, -2 }, { 68, 10, -1 }, { 141, 10, -2 }, { 156, 10, -1 }, { 749, 10, -2 }, { -65, 10, -2 }, { 247, 10, -2 }, { -71, 10, -2 }, { -1174, 10, -2 }, { 12, 10, -2 }, { -178, 10, -2 }, { -179, 10, -2 }, { 9, 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 { 1229995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 4, 2, 6, 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 { "35", "1 -0.08", "10 -0.01", "11 0.08", "12 -0.15", "13 0.08", "14 -0.15", "15 0.05", "16 0.56", "17 0.08", "18 -0.15", "19 -0.02", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.13", "24 -0.02", "25 0.08", "26 0.04", "27 0.26", "28 0.28", "29 0.15", "3 -0.36", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 0.05", "6 -0.57", "8 0.04", "9 0.02" } }, { 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 { 26, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 26 cation", "5 1 7 8 9 10 rings", "5 2 3 11 13 16 rings", "5 5 6 23 25 26 rings", "6 15 17 18 20 21 22 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }