PC-Compounds ::= { { id { id cid 57256200 }, 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 }, element { f, o, o, o, o, o, n, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 9, 11, 12, 10, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, parity counterclockwise, 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 }, conformers { { x { { 1615, 10, -4 }, { -14454, 10, -4 }, { -17738, 10, -4 }, { -1853, 10, -4 }, { -41762, 10, -4 }, { 33086, 10, -4 }, { 21277, 10, -4 }, { 7994, 10, -4 }, { 2214, 10, -4 }, { -11944, 10, -4 }, { -20564, 10, -4 }, { -142, 10, -3 }, { -34421, 10, -4 }, { 32731, 10, -4 }, { 45238, 10, -4 }, { 8713, 10, -4 }, { 8553, 10, -4 }, { -11435, 10, -4 }, { -21897, 10, -4 }, { 24, 10, -2 }, { -33709, 10, -4 }, { -3986, 10, -3 }, { 22154, 10, -4 }, { -11998, 10, -4 }, { -4124, 10, -4 }, { -50519, 10, -4 }, { 44986, 10, -4 }, { 53976, 10, -4 }, { 46055, 10, -4 } }, y { { -9035, 10, -4 }, { 11429, 10, -4 }, { -2385, 10, -3 }, { 1775, 10, -3 }, { 10243, 10, -4 }, { -746, 10, -3 }, { 5045, 10, -4 }, { 2438, 10, -4 }, { -10367, 10, -4 }, { -12572, 10, -4 }, { -12, 10, -3 }, { 14335, 10, -4 }, { -161, 10, -3 }, { -157, 10, -4 }, { 3931, 10, -4 }, { 874, 10, -4 }, { -19067, 10, -4 }, { -1467, 10, -3 }, { 1719, 10, -4 }, { 23066, 10, -4 }, { -2889, 10, -4 }, { -10078, 10, -4 }, { 10456, 10, -4 }, { -315, 10, -2 }, { 27187, 10, -4 }, { 9096, 10, -4 }, { 14616, 10, -4 }, { 1931, 10, -4 }, { -1797, 10, -4 } }, z { { -16331, 10, -4 }, { 6016, 10, -4 }, { -3931, 10, -4 }, { -1299, 10, -3 }, { 387, 10, -3 }, { 13961, 10, -4 }, { -1735, 10, -4 }, { 3224, 10, -4 }, { -2765, 10, -4 }, { 2495, 10, -4 }, { 127, 10, -4 }, { 846, 10, -4 }, { 634, 10, -3 }, { 4092, 10, -4 }, { -3219, 10, -4 }, { 14074, 10, -4 }, { -746, 10, -4 }, { 13254, 10, -4 }, { -10616, 10, -4 }, { 6262, 10, -4 }, { 17193, 10, -4 }, { 2046, 10, -4 }, { -10291, 10, -4 }, { -2176, 10, -4 }, { -13539, 10, -4 }, { 7937, 10, -4 }, { -5543, 10, -4 }, { 3044, 10, -4 }, { -12496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0369A90800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26587, 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 { 50794, 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 { "10219947 1 18407764724632312217", "11132069 177 18341890801163402634", "12119455 92 17131830936961886060", "12251169 10 18411419522715665216", "12423570 1 10300214440869660735", "12932764 1 18187634821945653472", "13024252 1 16008744701823255308", "13380535 76 18130792239542559335", "13380536 53 18412553084696380068", "14993402 34 18408884053128376669", "15775835 57 18408886235230070192", "15852999 172 17846510222430989935", "16945 1 18343021090310582809", "17804303 29 18272092737664118888", "17846911 113 18130784534107239545", "18175812 5 17917432068254383988", "18511873 20 18334013921263011777", "200 152 16515676746045017200", "20510252 161 18201723890550106664", "20511035 2 18125163994027864321", "20645476 183 17823720721999249566", "207724 885 18187081805892742185", "21501502 16 18122912194324812525", "23402539 116 18272927220230263749", "23419403 2 16763320977870800757", "23463225 33 18334295370475206346", "23552423 10 17829329429564906629", "23559900 14 18131081411501331566", "265663 24 14620795976861556116", "2748010 2 18051424971975455021", "3250762 1 17543912300168718245", "53655031 270 18335137557521675019", "75552 356 18340770432931947963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 649, 10, -2 }, { 165, 10, -2 }, { 101, 10, -2 }, { 316, 10, -2 }, { 29, 10, -2 }, { 16, 10, -2 }, { -62, 10, -2 }, { -146, 10, -2 }, { -94, 10, -2 }, { 31, 10, -2 }, { 28, 10, -2 }, { 5, 10, -2 }, { -43, 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 { 535778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 10, 15, 14, 13, 4, 12, 5, 2, 6, 7, 11, 3, 9, 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 { "19", "1 -0.34", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.34" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }