PC-Compounds ::= { { id { id cid 60157494 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 17, 8, 21, 21, 9, 20, 28, 20, 21, 20, 34, 35, 8, 10, 11, 22, 23, 12, 13, 14, 24, 15, 25, 17, 26, 18, 27, 16, 29, 16, 30, 31, 19, 19, 32, 33 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 21, right 20, rtop 4, rbottom 6, parity any, type planar } }, 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 }, conformers { { x { { 29347, 10, -4 }, { -1529, 10, -3 }, { -8227, 10, -4 }, { 2953, 10, -3 }, { 6676, 10, -4 }, { 16094, 10, -4 }, { -37968, 10, -4 }, { -28873, 10, -4 }, { 34657, 10, -4 }, { -42728, 10, -4 }, { -41661, 10, -4 }, { 2936, 10, -3 }, { 45022, 10, -4 }, { -51184, 10, -4 }, { -50115, 10, -4 }, { -54877, 10, -4 }, { 34428, 10, -4 }, { 5009, 10, -3 }, { 44793, 10, -4 }, { 167, 10, -2 }, { -5773, 10, -4 }, { -3112, 10, -3 }, { -3034, 10, -3 }, { -39905, 10, -4 }, { -38001, 10, -4 }, { 21541, 10, -4 }, { 49232, 10, -4 }, { 3595, 10, -3 }, { -54887, 10, -4 }, { -52987, 10, -4 }, { -61458, 10, -4 }, { 58158, 10, -4 }, { 48737, 10, -4 }, { 7492, 10, -4 }, { 24315, 10, -4 } }, y { { -28958, 10, -4 }, { 8464, 10, -4 }, { 29224, 10, -4 }, { 15491, 10, -4 }, { 12441, 10, -4 }, { 33781, 10, -4 }, { 1104, 10, -4 }, { 12525, 10, -4 }, { 2345, 10, -4 }, { -315, 10, -4 }, { -8093, 10, -4 }, { -6996, 10, -4 }, { -1305, 10, -4 }, { -10933, 10, -4 }, { -1871, 10, -3 }, { -2013, 10, -3 }, { -19987, 10, -4 }, { -14296, 10, -4 }, { -23638, 10, -4 }, { 201, 10, -2 }, { 17885, 10, -4 }, { 21203, 10, -4 }, { 15487, 10, -4 }, { 6774, 10, -4 }, { -7105, 10, -4 }, { -4455, 10, -4 }, { 5876, 10, -4 }, { 2216, 10, -3 }, { -12043, 10, -4 }, { -25875, 10, -4 }, { -28398, 10, -4 }, { -17141, 10, -4 }, { -33753, 10, -4 }, { 3899, 10, -3 }, { 39107, 10, -4 } }, z { { 14853, 10, -4 }, { 2073, 10, -4 }, { 8816, 10, -4 }, { -3221, 10, -4 }, { 2825, 10, -4 }, { -2485, 10, -4 }, { 621, 10, -4 }, { 4088, 10, -4 }, { -2912, 10, -4 }, { -12413, 10, -4 }, { 10436, 10, -4 }, { 599, 10, -3 }, { -11504, 10, -4 }, { -15633, 10, -4 }, { 7217, 10, -4 }, { -5818, 10, -4 }, { 6301, 10, -4 }, { -11194, 10, -4 }, { -2291, 10, -4 }, { -588, 10, -4 }, { 484, 10, -3 }, { -2237, 10, -4 }, { 1455, 10, -3 }, { -20151, 10, -4 }, { 20621, 10, -4 }, { 1307, 10, -3 }, { -18496, 10, -4 }, { -7429, 10, -4 }, { -25783, 10, -4 }, { 14856, 10, -4 }, { -8324, 10, -4 }, { -17885, 10, -4 }, { -2046, 10, -4 }, { -1198, 10, -4 }, { -5114, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395EE3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648893, 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 { 30572, 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 { "10928967 22 18272928323794915439", "11069576 57 17750795446490754746", "11796584 16 18200880556356927796", "12107183 9 18200049356591378569", "12596602 18 17131836503208113443", "12925494 130 10086273702390907371", "13103583 49 17703806803258905977", "13167823 11 18342460361187777277", "13533116 47 18198904897934994801", "13887833 79 16805317756496359783", "13955234 65 17984702483007388265", "1420 369 18202002135721433599", "14251740 57 18131349734861023918", "14251757 17 17967252031120558603", "14480069 147 18260842500804048739", "14576447 43 18409170996030945780", "14767858 380 18262819444628621556", "14848178 5 18342449335806164363", "14931854 50 18259708882588053238", "14950920 106 14476953476338815191", "15188451 53 15769484422669641949", "15342168 16 8430322346467376761", "15342816 4 18339088082053528972", "15352361 1 18411702071223131659", "15537594 2 18338531754359318763", "17349148 13 17775011206154061535", "18222031 100 18202275905500500015", "193927 3 18201445752746718732", "20626108 58 18343015567109585072", "20645477 70 18262519319949252305", "21054139 6 18261399906371330950", "21703447 108 18271232923940863281", "235170 7 16950279611422658583", "23559900 14 18334571395392093681", "23596394 208 17894622673708364347", "3004659 81 18333729113222906775", "312425 83 16588022359951758823", "314194 84 18342463676559482480", "3459 39 10954031458584367766", "34797466 226 16806449291959399189", "351380 3 18272937124071563463", "4017518 198 15740191933503868362", "4259306 186 18408322202892214077", "4283 87 18410849979782060299", "44062 13 18337952277788902677", "46194498 28 16589454065962083101", "5104073 3 17988927751410195433", "556388 4 18408601457133546922", "6431902 208 18411703175014194815", "7970288 3 18343021051836018230", "88748 71 18410860962429654433", "960060 61 17967534562416305732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39821, 10, -2 }, { 1389, 10, -2 }, { 338, 10, -2 }, { 121, 10, -2 }, { 718, 10, -2 }, { 115, 10, -2 }, { 15, 10, -2 }, { -1144, 10, -2 }, { 346, 10, -2 }, { -202, 10, -2 }, { -66, 10, -2 }, { 47, 10, -2 }, { -52, 10, -2 }, { -78, 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 { 845459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 32, 19, 10, 25, 16, 39, 22, 14, 27, 9, 42, 21, 24, 18, 11, 5, 20, 35, 38, 30, 3, 7, 2, 12, 29, 41, 6, 26, 23, 17, 31, 36, 33, 4, 34, 28, 13, 37, 15, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.55", "21 0.93", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.55", "5 -0.66", "6 -0.85", "7 -0.14", "8 0.42", "9 0.1" } }, { 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "6 7 10 11 14 15 16 rings", "6 9 12 13 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }