PC-Compounds ::= { { id { id cid 5311067 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 9, 14, 51, 20, 25, 56, 27, 7, 10, 12, 17, 8, 11, 28, 9, 16, 29, 14, 15, 13, 20, 30, 13, 31, 32, 14, 33, 34, 21, 35, 36, 19, 22, 23, 18, 37, 38, 39, 40, 41, 19, 42, 43, 24, 25, 44, 45, 46, 47, 48, 49, 26, 50, 27, 52, 53, 54, 27, 55 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 20, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 11, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 19, bottom 22, below 23, parity clockwise, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 12304, 10, -4 }, { 133, 10, -3 }, { -54079, 10, -4 }, { -56909, 10, -4 }, { 60994, 10, -4 }, { -1927, 10, -3 }, { -1009, 10, -3 }, { 3689, 10, -4 }, { 10865, 10, -4 }, { -31834, 10, -4 }, { -18912, 10, -4 }, { -12498, 10, -4 }, { -33015, 10, -4 }, { 1857, 10, -4 }, { 25553, 10, -4 }, { 12061, 10, -4 }, { -22554, 10, -4 }, { 26261, 10, -4 }, { 32844, 10, -4 }, { -44261, 10, -4 }, { -37844, 10, -4 }, { 26239, 10, -4 }, { 32626, 10, -4 }, { 44176, 10, -4 }, { -4398, 10, -3 }, { 43898, 10, -4 }, { 50548, 10, -4 }, { -8269, 10, -4 }, { 2442, 10, -4 }, { -30263, 10, -4 }, { -18971, 10, -4 }, { -15419, 10, -4 }, { -12008, 10, -4 }, { -18312, 10, -4 }, { -39986, 10, -4 }, { 6246, 10, -4 }, { 7297, 10, -4 }, { 12436, 10, -4 }, { -13647, 10, -4 }, { -28917, 10, -4 }, { -27833, 10, -4 }, { 26129, 10, -4 }, { 31888, 10, -4 }, { -38601, 10, -4 }, { -30966, 10, -4 }, { -47731, 10, -4 }, { 36431, 10, -4 }, { 19693, 10, -4 }, { 23531, 10, -4 }, { 28321, 10, -4 }, { -3902, 10, -4 }, { 49014, 10, -4 }, { -40416, 10, -4 }, { -37575, 10, -4 }, { 48468, 10, -4 }, { -59632, 10, -4 } }, y { { -726, 10, -4 }, { -21285, 10, -4 }, { 128, 10, -3 }, { -23523, 10, -4 }, { -112, 10, -3 }, { -1314, 10, -4 }, { 10832, 10, -4 }, { 9395, 10, -4 }, { -3237, 10, -4 }, { 3604, 10, -4 }, { 22766, 10, -4 }, { -13619, 10, -4 }, { 1857, 10, -3 }, { -15948, 10, -4 }, { -4849, 10, -4 }, { 22118, 10, -4 }, { -3858, 10, -4 }, { 20698, 10, -4 }, { 8433, 10, -4 }, { -4155, 10, -4 }, { 2711, 10, -3 }, { -8045, 10, -4 }, { -16327, 10, -4 }, { 9567, 10, -4 }, { -18916, 10, -4 }, { -15259, 10, -4 }, { -2194, 10, -4 }, { 11682, 10, -4 }, { 8184, 10, -4 }, { 2841, 10, -4 }, { 24442, 10, -4 }, { 32001, 10, -4 }, { -1238, 10, -3 }, { -22672, 10, -4 }, { 20119, 10, -4 }, { -2369, 10, -3 }, { 30661, 10, -4 }, { 24506, 10, -4 }, { -4305, 10, -4 }, { 3961, 10, -4 }, { -13349, 10, -4 }, { 20041, 10, -4 }, { 29792, 10, -4 }, { 37623, 10, -4 }, { 26511, 10, -4 }, { 23842, 10, -4 }, { -6694, 10, -4 }, { -1629, 10, -4 }, { -18427, 10, -4 }, { -26266, 10, -4 }, { -29473, 10, -4 }, { 19153, 10, -4 }, { -24603, 10, -4 }, { -20751, 10, -4 }, { -2391, 10, -3 }, { -18999, 10, -4 } }, z { { -1308, 10, -3 }, { 14277, 10, -4 }, { 2785, 10, -4 }, { -8915, 10, -4 }, { -15997, 10, -4 }, { 2176, 10, -4 }, { -223, 10, -4 }, { 6385, 10, -4 }, { 478, 10, -4 }, { -5413, 10, -4 }, { 3389, 10, -4 }, { -4107, 10, -4 }, { -1452, 10, -4 }, { 1135, 10, -4 }, { 6066, 10, -4 }, { 4148, 10, -4 }, { 17118, 10, -4 }, { 9494, 10, -4 }, { 3709, 10, -4 }, { -2254, 10, -4 }, { -13137, 10, -4 }, { 21177, 10, -4 }, { -1, 10, -1 }, { -3396, 10, -4 }, { -5601, 10, -4 }, { -8101, 10, -4 }, { -9662, 10, -4 }, { -1107, 10, -3 }, { 17192, 10, -4 }, { -16264, 10, -4 }, { 14222, 10, -4 }, { -1346, 10, -4 }, { -15003, 10, -4 }, { -2161, 10, -4 }, { 6872, 10, -4 }, { -5263, 10, -4 }, { 9103, 10, -4 }, { -6564, 10, -4 }, { 23419, 10, -4 }, { 21391, 10, -4 }, { 18478, 10, -4 }, { 20434, 10, -4 }, { 7054, 10, -4 }, { -10165, 10, -4 }, { -21639, 10, -4 }, { -16516, 10, -4 }, { 25036, 10, -4 }, { 27149, 10, -4 }, { 2338, 10, -3 }, { 5, 10, -4 }, { 13961, 10, -4 }, { -495, 10, -3 }, { 3003, 10, -4 }, { -14261, 10, -4 }, { -12764, 10, -4 }, { -17081, 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 "00510A5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873193, 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 { 50853, 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 18113337539405845753", "10498660 4 18262514793254260284", "10863032 1 18339073787695550800", "11961588 58 17603872264535467644", "12011746 2 18408609166705305628", "12236239 1 17822294548038319910", "12403259 226 18341887493975872273", "12403259 415 18412258424260273865", "12422481 6 9223237334233555340", "12788726 201 18333724741489830683", "12916754 54 18202002148822704337", "13140716 1 17544741791424086121", "13224815 77 18334573521163190633", "13944108 23 16388440933767255813", "14787075 74 18336264630054816067", "15142383 8 15051464772966667067", "15163728 17 16010134407838990599", "15196674 1 18411979135305534480", "15238133 3 18042112164528807552", "15375358 24 10881400924192904825", "16752209 62 18335416867924591234", "16945 1 18272079513839616224", "17349148 13 17748824116329868771", "17492 89 18412818075779168567", "18186145 218 18272082781919578689", "18608769 82 18189345717446066011", "19591789 44 18413384345752352415", "19862831 5 18339925922519344416", "200 152 17418375787542294057", "20028762 73 17988919015689886655", "20691752 17 17458623389176058160", "20871999 31 18408328769907707092", "21033648 29 18408597059024245512", "21267235 1 18341618170152511063", "21857420 4 15473889688500544271", "221357 26 18341892995775854125", "22182313 1 18270098210702749337", "22393880 68 18337102389169551725", "23522609 53 18055387770490743193", "23557571 272 18202286875216330085", "23559900 14 18271802436519299208", "2871803 45 18336816581092792879", "296302 2 14779552292101359992", "350125 39 18410296878811010985", "46194498 28 18131075978251696668", "465052 167 17632303388824885142", "474 4 17023479637282049068", "5104073 3 18272364252675019825", "59755656 215 18412826859229297687", "7495541 125 17561080332465087402", "9709674 26 18337952397593819035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5249, 10, -1 }, { 1118, 10, -2 }, { 258, 10, -2 }, { 134, 10, -2 }, { 29, 10, -2 }, { 57, 10, -2 }, { -31, 10, -2 }, { -237, 10, -2 }, { 449, 10, -2 }, { 193, 10, -2 }, { 17, 10, -2 }, { -73, 10, -2 }, { -16, 10, -2 }, { 32, 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 { 1136747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.34", "10 0.06", "14 0.28", "15 0.28", "18 0.14", "19 -0.28", "2 -0.68", "20 0.45", "23 -0.29", "24 -0.14", "25 0.34", "26 -0.14", "27 0.54", "3 -0.57", "4 -0.68", "5 -0.57", "50 0.15", "51 0.4", "52 0.15", "55 0.15", "56 0.4", "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 { 34, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 6 7 10 11 13 rings", "6 15 19 23 24 26 27 rings", "6 6 7 8 9 12 14 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }