PC-Compounds ::= { { id { id cid 70200065 }, 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 }, element { o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16 }, aid2 { 7, 9, 7, 15, 16, 15, 6, 7, 17, 18, 8, 19, 20, 21, 22, 23, 11, 12, 11, 13, 15, 24, 14, 25, 14, 26, 27, 28, 29, 30 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -16361, 10, -4 }, { -21294, 10, -4 }, { 41758, 10, -4 }, { 28042, 10, -4 }, { -38161, 10, -4 }, { -47774, 10, -4 }, { -24501, 10, -4 }, { -61357, 10, -4 }, { -3413, 10, -4 }, { 1944, 10, -3 }, { 6513, 10, -4 }, { -412, 10, -4 }, { 22441, 10, -4 }, { 12516, 10, -4 }, { 2979, 10, -3 }, { 52772, 10, -4 }, { -42162, 10, -4 }, { -36936, 10, -4 }, { -49017, 10, -4 }, { -43592, 10, -4 }, { -60476, 10, -4 }, { -68084, 10, -4 }, { -65957, 10, -4 }, { 4023, 10, -4 }, { -8101, 10, -4 }, { 32358, 10, -4 }, { 14846, 10, -4 }, { 6153, 10, -3 }, { 54933, 10, -4 }, { 50563, 10, -4 } }, y { { -4532, 10, -4 }, { 854, 10, -4 }, { 4078, 10, -4 }, { 20849, 10, -4 }, { 2915, 10, -4 }, { 7975, 10, -4 }, { -235, 10, -4 }, { 11431, 10, -4 }, { -7734, 10, -4 }, { -1137, 10, -4 }, { 2065, 10, -4 }, { -20738, 10, -4 }, { -14139, 10, -4 }, { -2394, 10, -3 }, { 908, 10, -3 }, { 13208, 10, -4 }, { -6211, 10, -4 }, { 10553, 10, -4 }, { 365, 10, -4 }, { 16856, 10, -4 }, { 19291, 10, -4 }, { 15018, 10, -4 }, { 2662, 10, -4 }, { 12154, 10, -4 }, { -28415, 10, -4 }, { -17092, 10, -4 }, { -34066, 10, -4 }, { 777, 10, -3 }, { 17097, 10, -4 }, { 21377, 10, -4 } }, z { { 9506, 10, -4 }, { -12714, 10, -4 }, { -3325, 10, -4 }, { 4456, 10, -4 }, { 4732, 10, -4 }, { -5991, 10, -4 }, { -956, 10, -4 }, { -117, 10, -4 }, { 5356, 10, -4 }, { 112, 10, -3 }, { 527, 10, -3 }, { 1292, 10, -4 }, { -2943, 10, -4 }, { -2854, 10, -4 }, { 1029, 10, -4 }, { -386, 10, -3 }, { 9289, 10, -4 }, { 12494, 10, -4 }, { -13788, 10, -4 }, { -10881, 10, -4 }, { 7451, 10, -4 }, { -797, 10, -3 }, { 4551, 10, -4 }, { 8471, 10, -4 }, { 1341, 10, -4 }, { -6252, 10, -4 }, { -6015, 10, -4 }, { -7496, 10, -4 }, { 6134, 10, -4 }, { -10793, 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 "042F2B0100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 397219, 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 { 20297, 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 { "100836 57 18261115187787009036", "11471102 20 18340487776818138379", "12251169 10 11891334257185059617", "12403259 415 18198626721029216960", "12616999 72 16773794762607631687", "12730499 353 18408893914700582939", "12892183 10 14057264394763846852", "13740256 8 10087638208382056304", "13760787 19 17989199344421271719", "14911166 2 18272940448919419844", "15342168 16 18261678163773972109", "17834072 32 18190465042032317396", "17834072 33 18272645745591117799", "18186145 218 18272926163378281928", "20374829 77 11887677260410753813", "20612939 158 18270122309721730655", "20645476 183 17632569470601935743", "20645477 56 18187365428917512337", "20645477 70 18271526373639426431", "21119208 17 16917069970685816836", "212847 35 18334010592964304088", "21499 59 18412825806445578982", "21524375 3 18336264634582216674", "21637258 2 13254800101250112076", "22289505 5 18339074874486105917", "231179 274 18259984872896099850", "23402539 116 18343015631676298500", "23402655 69 18273213084484124791", "23532345 1 18411139100290733235", "23557571 272 17895207639901723499", "23598291 2 17487352438361764099", "25 1 18412542119824292538", "2748010 2 17911809282165569786", "293599 30 18408887364806741644", "3060560 45 18272654537009501214", "3071541 37 18410015407965730838", "3545911 37 18409732863700087801", "4047638 21 18187366506205412267", "4072396 5 18339349800265002674", "4325135 7 18410292554148046935", "449060 50 18335422344788491629", "449060 62 18410292484705604107", "474 4 18410014346881864593", "5104073 3 18114468860278815179", "59682541 52 17560533797992684396", "6025842 7 18270678663159559407", "81539 233 18333731299477707722", "8272917 22 18200596878557717111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 1082, 10, -2 }, { 198, 10, -2 }, { 83, 10, -2 }, { 924, 10, -2 }, { 75, 10, -2 }, { -5, 10, -2 }, { -792, 10, -2 }, { -157, 10, -2 }, { -174, 10, -2 }, { -5, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { 23, 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 { 625001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 24, 75, 96, 41, 69, 108, 58, 56, 83, 54, 38, 92, 74, 103, 93, 91, 8, 60, 84, 97, 106, 28, 21, 90, 110, 46, 15, 63, 81, 107, 61, 82, 30, 44, 101, 89, 102, 104, 47, 49, 80, 36, 66, 11, 94, 95, 105, 79, 18, 13, 62, 78, 12, 100, 16, 7, 51, 99, 22, 53, 109, 52, 33, 113, 40, 111, 39, 29, 88, 26, 20, 37, 85, 98, 3, 34, 25, 72, 112, 5, 68, 43, 57, 19, 64, 1, 59, 76, 27, 6, 45, 31, 65, 10, 70, 48, 35, 42, 50, 71, 14, 32, 67, 55, 87, 17, 73, 86, 9, 77, 4, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.63", "16 0.28", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.43", "4 -0.57", "5 0.06", "7 0.66", "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 { 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 { "4", "1 2 acceptor", "1 4 acceptor", "1 8 hydrophobe", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }