PC-Compound ::= { id { id cid 311198 }, 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 }, element { br, br, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 16, 20, 9, 14, 15, 11, 21, 15, 8, 15, 25, 9, 10, 12, 13, 22, 12, 13, 23, 24, 16, 17, 18, 19, 26, 20, 27, 20, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, 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, 31 }, conformers { { x { { -26495, 10, -4 }, { -69154, 10, -4 }, { 29606, 10, -4 }, { -15013, 10, -4 }, { 59285, 10, -4 }, { -5545, 10, -4 }, { 7602, 10, -4 }, { 20719, 10, -4 }, { 31658, 10, -4 }, { 2274, 10, -3 }, { 4664, 10, -3 }, { 4462, 10, -3 }, { 35699, 10, -4 }, { -27554, 10, -4 }, { -4287, 10, -4 }, { -33991, 10, -4 }, { -32974, 10, -4 }, { -46486, 10, -4 }, { -45468, 10, -4 }, { -52224, 10, -4 }, { 60621, 10, -4 }, { 14859, 10, -4 }, { 53218, 10, -4 }, { 36565, 10, -4 }, { 6642, 10, -4 }, { -27727, 10, -4 }, { -5177, 10, -3 }, { -498, 10, -2 }, { 71338, 10, -4 }, { 56608, 10, -4 }, { 56259, 10, -4 } }, y { { -9643, 10, -4 }, { 1536, 10, -3 }, { -30658, 10, -4 }, { -11451, 10, -4 }, { 10089, 10, -4 }, { 9504, 10, -4 }, { -9795, 10, -4 }, { -503, 10, -3 }, { -13644, 10, -4 }, { 866, 10, -3 }, { 5125, 10, -4 }, { -8566, 10, -4 }, { 13737, 10, -4 }, { -5278, 10, -4 }, { -2597, 10, -4 }, { -3701, 10, -4 }, { -974, 10, -4 }, { 2497, 10, -4 }, { 5223, 10, -4 }, { 6959, 10, -4 }, { 24182, 10, -4 }, { 16008, 10, -4 }, { -15193, 10, -4 }, { 24465, 10, -4 }, { -19841, 10, -4 }, { -2329, 10, -4 }, { 3858, 10, -4 }, { 8641, 10, -4 }, { 26377, 10, -4 }, { 29715, 10, -4 }, { 27476, 10, -4 } }, z { { -26014, 10, -4 }, { 1857, 10, -4 }, { 4482, 10, -4 }, { 2946, 10, -4 }, { -1205, 10, -4 }, { 146, 10, -4 }, { 23, 10, -2 }, { 1449, 10, -4 }, { 2302, 10, -4 }, { -301, 10, -4 }, { -343, 10, -4 }, { 1407, 10, -4 }, { -1196, 10, -4 }, { 2418, 10, -4 }, { 163, 10, -3 }, { -965, 10, -3 }, { 14335, 10, -4 }, { -9824, 10, -4 }, { 1416, 10, -3 }, { 208, 10, -3 }, { -2979, 10, -4 }, { -106, 10, -3 }, { 2065, 10, -4 }, { -2552, 10, -4 }, { 3572, 10, -4 }, { 23741, 10, -4 }, { -19237, 10, -4 }, { 23525, 10, -4 }, { -3459, 10, -4 }, { 5579, 10, -4 }, { -1247, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0004BF9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 708676, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { 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 16733267932028149660", "10411042 1 17832141624845603834", "10595046 47 18413668011452443415", "10912923 1 18131067113091317059", "11089746 13 17847060004278250488", "11315181 36 16630527366447138297", "11370993 144 18041563525353486691", "11796584 16 15626233411983618982", "12107183 9 17621608206876432379", "12236239 1 18131067126055086743", "12403259 415 17385999525153844822", "12616971 3 18341321228544906486", "12730499 353 18187653496463703530", "12788726 201 17560528304360273521", "12916748 109 14996284686641398415", "13167372 99 18268431235601391553", "13533116 47 18271241612680256195", "13583140 156 18342181115520613667", "13631057 29 18125435569190139935", "13675066 3 17603874394491372827", "13955234 65 18188204304792804658", "14528608 73 18060416954182275560", "15048467 5 18411420617753185433", "15081414 286 18113901555028511052", "15183329 4 16917075438147568700", "17870717 6 15052016784149945301", "18222031 100 14692567715103572170", "18335252 98 18336269029030235859", "19489759 90 15339121225903213553", "20157964 124 18410014299695110315", "20511986 3 18059841866292547225", "20645477 56 17530679926783828639", "20645477 70 18261949653036479018", "21033648 29 17603852408416680309", "21150785 3 18131064957508000621", "22122407 14 18339657680595914337", "22224240 67 17458348529477235579", "22849339 104 16200145556120495679", "2297311 6 15285647534548821191", "23402539 116 18131349747925222036", "23402655 69 18272931652604858166", "23559900 14 18261111859825820786", "268830 7 18334852767041273355", "29717793 49 17775007856353591462", "300161 21 17989202646628486898", "3004659 81 17274826783947452510", "34797466 226 14836114489980153091", "34934 24 18410854382408180490", "3545911 37 18260833704188429450", "4073 2 18114187466358421803", "4340502 62 16660360385916760642", "5104073 3 18113617914934472986", "542803 24 18060701688632891083", "543368 44 18202001079027960897", "633830 44 18413392033881313406", "7495541 125 12901839327813019477", "8272917 22 18412264991518457638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42334, 10, -2 }, { 1605, 10, -2 }, { 209, 10, -2 }, { 136, 10, -2 }, { 18, 10, -1 }, { 48, 10, -2 }, { -76, 10, -2 }, { -933, 10, -2 }, { 17, 10, -2 }, { -321, 10, -2 }, { 1, 10, -2 }, { 2, 10, 0 }, { 47, 10, -2 }, { -163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 866741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2528, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 36, 17, 35, 39, 8, 9, 31, 28, 24, 32, 19, 12, 23, 27, 13, 45, 7, 42, 18, 34, 43, 25, 3, 14, 20, 29, 33, 44, 26, 41, 21, 38, 6, 40, 22, 37, 11, 5, 10, 15, 4, 16, 30, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.11", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 0.78", "16 0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.11", "20 0.11", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.18", "4 -0.23", "5 -0.36", "6 -0.57", "7 -0.55", "8 0.12", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 14 16 17 18 19 20 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 2 } }