PC-Compounds ::= { { id { id cid 6845303 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 31, 10, 32, 19, 20, 6, 11, 25, 12, 26, 9, 11, 13, 10, 12, 14, 15, 16, 21, 22, 17, 23, 18, 24, 19, 27, 20, 28, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 21, parity any, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 6, rbottom 22, 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 }, conformers { { x { { 34021, 10, -4 }, { -35097, 10, -4 }, { 69221, 10, -4 }, { -68791, 10, -4 }, { 6557, 10, -4 }, { -6356, 10, -4 }, { 29498, 10, -4 }, { -29542, 10, -4 }, { 39101, 10, -4 }, { -39596, 10, -4 }, { 16313, 10, -4 }, { -16589, 10, -4 }, { 34365, 10, -4 }, { -33787, 10, -4 }, { 52202, 10, -4 }, { -52547, 10, -4 }, { 47379, 10, -4 }, { -46639, 10, -4 }, { 5727, 10, -3 }, { -56984, 10, -4 }, { 12394, 10, -4 }, { -12839, 10, -4 }, { 27592, 10, -4 }, { -26687, 10, -4 }, { 8744, 10, -4 }, { -8388, 10, -4 }, { 59473, 10, -4 }, { -60102, 10, -4 }, { 51033, 10, -4 }, { -49832, 10, -4 }, { 41428, 10, -4 }, { -28407, 10, -4 } }, y { { 22641, 10, -4 }, { -22711, 10, -4 }, { -7016, 10, -4 }, { 8444, 10, -4 }, { -2754, 10, -4 }, { 1169, 10, -4 }, { 2122, 10, -4 }, { -2561, 10, -4 }, { 11141, 10, -4 }, { -11047, 10, -4 }, { 4769, 10, -4 }, { -5805, 10, -4 }, { -10172, 10, -4 }, { 9881, 10, -4 }, { 8247, 10, -4 }, { -7536, 10, -4 }, { -1332, 10, -3 }, { 1364, 10, -3 }, { -4264, 10, -4 }, { 513, 10, -3 }, { 13845, 10, -4 }, { -14837, 10, -4 }, { -17144, 10, -4 }, { 16493, 10, -4 }, { -11385, 10, -4 }, { 9767, 10, -4 }, { 14809, 10, -4 }, { -13737, 10, -4 }, { -22452, 10, -4 }, { 22884, 10, -4 }, { 27663, 10, -4 }, { -26749, 10, -4 } }, z { { 11311, 10, -4 }, { 11558, 10, -4 }, { -28, 10, -3 }, { -568, 10, -4 }, { -6599, 10, -4 }, { -6455, 10, -4 }, { -71, 10, -3 }, { -651, 10, -4 }, { 5627, 10, -4 }, { 5721, 10, -4 }, { -1071, 10, -4 }, { -902, 10, -4 }, { -6856, 10, -4 }, { -6959, 10, -4 }, { 5837, 10, -4 }, { 5817, 10, -4 }, { -6802, 10, -4 }, { -702, 10, -3 }, { -406, 10, -4 }, { -591, 10, -4 }, { 3446, 10, -4 }, { 3795, 10, -4 }, { -11646, 10, -4 }, { -11782, 10, -4 }, { -11401, 10, -4 }, { -11403, 10, -4 }, { 10488, 10, -4 }, { 10508, 10, -4 }, { -11356, 10, -4 }, { -11691, 10, -4 }, { 15125, 10, -4 }, { 5793, 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 "0068737700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561246, 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 { 42238, 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 { "10 15 18341321280654070664", "10673678 19 18191037901250971876", "10968037 39 11312052146019710397", "11045977 3 18410574019537576465", "11089746 13 17917988386530432437", "11315181 36 18272374178766426833", "11545043 162 18334577970580374546", "12616971 3 17561357413595425924", "13167372 99 17560807584851529017", "13533116 47 18270398287441242690", "13675066 3 18410575123323079054", "14341114 176 18408889559118454416", "14933364 13 18408605868186454420", "15183329 4 18410856525295895536", "15348495 7 18338236080072950210", "15537594 2 16298381366321491843", "15788980 27 18272368689307534142", "17844677 252 18261117386900091364", "19433438 28 18408321098779871645", "19489759 90 18260829293942734133", "20645477 70 17917714561207253974", "21033648 29 18200296784523478873", "220451 1 16515401871979476962", "23035841 295 17458061556114314594", "23402539 116 18411976979838327903", "23559900 14 18408602582409814057", "239999 70 18409169913978937446", "26918003 58 18341897397969542059", "300161 21 16988838393350178246", "351380 3 15646769002701728731", "3545911 37 18333731299719917589", "4073 2 18187087295072378706", "4214541 1 18333450949940294469", "4325135 7 9727627310959310064", "542803 24 15936410039408080791", "5924683 9 18269834392980326679", "59755656 215 18334013852501772190", "9995097 60 18413108359469552598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1839, 10, -2 }, { 161, 10, -2 }, { 9, 10, -1 }, { 28, 10, -2 }, { 2, 10, -2 }, { 6, 10, -2 }, { 31, 10, -2 }, { 105, 10, -2 }, { -9, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 199, 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 { 807832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2084, 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, 27, 5, 23, 22, 24, 6, 20, 32, 13, 21, 3, 4, 19, 2, 33, 9, 30, 31, 12, 29, 15, 10, 25, 11, 16, 26, 17, 28, 14, 8, 7, 18 } } } } }, 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 -0.53", "10 0.08", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "9 0.08" } }, { 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 { 3, 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 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 78 } } }