PC-Compounds ::= { { id { id cid 53262986 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 16, 12, 5, 6, 7, 7, 8, 9, 22, 23, 8, 10, 12, 11, 24, 25, 13, 26, 14, 27, 15, 14, 28, 29, 30, 31, 32, 17, 18, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 13407, 10, -4 }, { -2049, 10, -4 }, { -12486, 10, -4 }, { -21674, 10, -4 }, { -4909, 10, -4 }, { -19075, 10, -4 }, { -14332, 10, -4 }, { -24727, 10, -4 }, { 10134, 10, -4 }, { -20532, 10, -4 }, { -32318, 10, -4 }, { -9112, 10, -4 }, { -28117, 10, -4 }, { -33913, 10, -4 }, { -1187, 10, -3 }, { 24237, 10, -4 }, { 34825, 10, -4 }, { 24674, 10, -4 }, { 45851, 10, -4 }, { 35698, 10, -4 }, { 46287, 10, -4 }, { -7827, 10, -4 }, { -7928, 10, -4 }, { 13228, 10, -4 }, { 15329, 10, -4 }, { -16037, 10, -4 }, { -36861, 10, -4 }, { -29513, 10, -4 }, { -39752, 10, -4 }, { -7819, 10, -4 }, { -22647, 10, -4 }, { -704, 10, -3 }, { 35036, 10, -4 }, { 16447, 10, -4 }, { 54131, 10, -4 }, { 36037, 10, -4 }, { 54878, 10, -4 } }, y { { -5273, 10, -4 }, { 33009, 10, -4 }, { 5975, 10, -4 }, { 9091, 10, -4 }, { 8759, 10, -4 }, { -5706, 10, -4 }, { 14495, 10, -4 }, { -3511, 10, -4 }, { 7742, 10, -4 }, { -17639, 10, -4 }, { -13717, 10, -4 }, { 27737, 10, -4 }, { -27689, 10, -4 }, { -25784, 10, -4 }, { 36369, 10, -4 }, { -6283, 10, -4 }, { 2718, 10, -4 }, { -1631, 10, -3 }, { 1691, 10, -4 }, { -17338, 10, -4 }, { -8337, 10, -4 }, { 18586, 10, -4 }, { 1494, 10, -4 }, { 15432, 10, -4 }, { 9485, 10, -4 }, { -19214, 10, -4 }, { -12335, 10, -4 }, { -37165, 10, -4 }, { -33784, 10, -4 }, { 31389, 10, -4 }, { 37842, 10, -4 }, { 46116, 10, -4 }, { 10469, 10, -4 }, { -23341, 10, -4 }, { 8651, 10, -4 }, { -25147, 10, -4 }, { -9148, 10, -4 } }, z { { -12849, 10, -4 }, { -5238, 10, -4 }, { -7842, 10, -4 }, { 12155, 10, -4 }, { -1983, 10, -3 }, { -4982, 10, -4 }, { 2689, 10, -4 }, { 755, 10, -3 }, { -1755, 10, -3 }, { -12065, 10, -4 }, { 13522, 10, -4 }, { 3785, 10, -4 }, { -5971, 10, -4 }, { 6594, 10, -4 }, { 16221, 10, -4 }, { -4515, 10, -4 }, { -5716, 10, -4 }, { 517, 10, -3 }, { 2768, 10, -4 }, { 13654, 10, -4 }, { 12453, 10, -4 }, { -23657, 10, -4 }, { -2745, 10, -3 }, { -10408, 10, -4 }, { -27043, 10, -4 }, { -218, 10, -2 }, { 23281, 10, -4 }, { -11116, 10, -4 }, { 11075, 10, -4 }, { 25068, 10, -4 }, { 17304, 10, -4 }, { 15096, 10, -4 }, { -1332, 10, -3 }, { 6154, 10, -4 }, { 1789, 10, -4 }, { 21195, 10, -4 }, { 19048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032CBA8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 531233, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30553, 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 { "10366900 7 18059277778531371560", "11070050 100 16691933746703139377", "11552529 35 18338787923795364490", "11578080 2 18116138047410279877", "12035758 1 18271537429338667649", "12539773 59 17898551112690480763", "12553582 1 18340219594908004191", "12633257 1 17918278649005118978", "12788726 201 18337129902983017241", "12824470 246 18040154045403149979", "13004483 165 18409720760139401875", "13032168 30 18113334228382004738", "13083527 12 17557982033621247111", "13544653 18 18187641470148904182", "13583140 156 17487874775801156650", "13911987 19 15506638582631324934", "14081887 123 18412254026471699730", "14178342 30 18265053531533077054", "14787075 74 17976548526677483388", "15375462 189 18191035692524230367", "15475509 35 17393629277590998539", "17780758 139 18264754477545342282", "17980427 23 16988287590202508401", "20197701 30 17754726131703128517", "20600515 1 17773893054484167823", "20681651 13 17896586315940275504", "21421861 104 17979941593774788905", "21475661 188 15335215614435510995", "21650355 55 18342458153458295689", "21731228 192 17690566281878216689", "21864079 5 13254789149278965338", "23419403 2 18049131635522663541", "3797600 57 18341620369064886364", "392239 28 18267581506534147464", "469060 322 17129548411089419670", "7097593 13 18046344133276060658", "81228 2 18198921222736759693", "85463 6 18335695061641583758", "90316 7 18342749511218175009", "9981440 41 17199639919613088494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 735, 10, -2 }, { 36, 10, -1 }, { 17, 10, -1 }, { 812, 10, -2 }, { 277, 10, -2 }, { -25, 10, -2 }, { -533, 10, -2 }, { 284, 10, -2 }, { -309, 10, -2 }, { 116, 10, -2 }, { -7, 10, -2 }, { 29, 10, -2 }, { -105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 892619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 19, 37, 38, 4, 15, 50, 41, 11, 46, 43, 49, 32, 16, 24, 22, 17, 28, 3, 29, 9, 42, 13, 27, 23, 20, 36, 40, 34, 8, 35, 12, 31, 25, 44, 30, 14, 45, 21, 10, 18, 33, 2, 39, 7, 48, 5, 6, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.59", "13 -0.15", "14 -0.15", "15 0.06", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 0.26", "6 -0.15", "7 0.1", "8 0.23", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 3 4 7 cation", "5 3 4 6 7 8 rings", "6 16 17 18 19 20 21 rings", "6 6 8 10 11 13 14 rings" } } }, count { heavy-atom 21, 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 2 } } }